Entering Gaussian System, Link 0=g16 Input=isavuconazole_2113413_PW6B95D3_opt_toluene.com Output=isavuconazole_2113413_PW6B95D3_opt_toluene.log Initial command: /opt/g16/l1.exe "/tmp/Gau-47476.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= 47478. 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 1-Jun-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=toluene) ---------------------------------------------------------------------- 1/7=1,18=20,19=15,26=6,38=1/1,3; 2/9=110,12=2,15=1,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2101,71=1,72=13,74=-76,75=-5/1,2,3; 4//1; 5/5=2,38=5,53=13/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/30=1/1,2,3,16; 1/7=1,18=20,19=15,26=6/3(2); 2/9=110,15=1/2; 99//99; 2/9=110,15=1/2; 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2105,71=1,72=13,74=-76,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=13/2; 7/30=1/1,2,3,16; 1/7=1,18=20,19=15,26=6/3(-5); 2/9=110,15=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------- gaussian input -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S 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 : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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. Error on total polarization charges = 0.00603 SCF Done: E(RPW6B95D3) = -1756.79182022 A.U. after 20 cycles NFock= 20 Conv=0.67D-08 -V/T= 2.0075 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.33249 -24.90133 -24.90121 -19.36580 -14.57280 Alpha occ. eigenvalues -- -14.51507 -14.50535 -14.49028 -14.47211 -10.42426 Alpha occ. eigenvalues -- -10.41147 -10.40178 -10.39571 -10.38846 -10.38366 Alpha occ. eigenvalues -- -10.37541 -10.37429 -10.37145 -10.36922 -10.35903 Alpha occ. eigenvalues -- -10.35645 -10.35319 -10.35293 -10.34729 -10.34560 Alpha occ. eigenvalues -- -10.34378 -10.33750 -10.32886 -10.32283 -10.30677 Alpha occ. eigenvalues -- -8.11891 -6.05552 -6.05204 -6.04979 -1.26349 Alpha occ. eigenvalues -- -1.25812 -1.11929 -1.10774 -1.03105 -0.94624 Alpha occ. eigenvalues -- -0.94094 -0.91862 -0.90428 -0.87853 -0.86404 Alpha occ. eigenvalues -- -0.86222 -0.83594 -0.80399 -0.80187 -0.77811 Alpha occ. eigenvalues -- -0.77126 -0.74648 -0.69712 -0.68657 -0.66059 Alpha occ. eigenvalues -- -0.65750 -0.64291 -0.63733 -0.62678 -0.61671 Alpha occ. eigenvalues -- -0.60205 -0.59329 -0.57710 -0.56783 -0.56043 Alpha occ. eigenvalues -- -0.54990 -0.54230 -0.52871 -0.52286 -0.51622 Alpha occ. eigenvalues -- -0.50115 -0.49347 -0.48975 -0.48444 -0.48121 Alpha occ. eigenvalues -- -0.47464 -0.46716 -0.46421 -0.45873 -0.45580 Alpha occ. eigenvalues -- -0.44869 -0.44581 -0.43931 -0.43517 -0.43233 Alpha occ. eigenvalues -- -0.42707 -0.41066 -0.40618 -0.39814 -0.39221 Alpha occ. eigenvalues -- -0.38799 -0.38582 -0.38173 -0.37170 -0.35705 Alpha occ. eigenvalues -- -0.35006 -0.34489 -0.33898 -0.33181 -0.32584 Alpha occ. eigenvalues -- -0.30812 -0.29853 -0.29756 -0.28403 -0.27796 Alpha occ. eigenvalues -- -0.27188 -0.25311 -0.19762 Alpha virt. eigenvalues -- -0.15446 -0.07084 -0.02347 -0.01364 0.00410 Alpha virt. eigenvalues 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eigenvalues -- 0.58674 0.59420 0.59884 0.60204 0.60373 Alpha virt. eigenvalues -- 0.61308 0.61584 0.62644 0.62662 0.63138 Alpha virt. eigenvalues -- 0.64127 0.64516 0.65254 0.66424 0.66707 Alpha virt. eigenvalues -- 0.67021 0.67290 0.67428 0.68013 0.68931 Alpha virt. eigenvalues -- 0.70722 0.70885 0.71600 0.71824 0.72849 Alpha virt. eigenvalues -- 0.73043 0.73132 0.73943 0.75023 0.76158 Alpha virt. eigenvalues -- 0.76754 0.77086 0.77471 0.77885 0.78688 Alpha virt. eigenvalues -- 0.78985 0.79260 0.79959 0.80158 0.81094 Alpha virt. eigenvalues -- 0.82156 0.82720 0.83158 0.83575 0.84435 Alpha virt. eigenvalues -- 0.84740 0.85059 0.85853 0.86332 0.86964 Alpha virt. eigenvalues -- 0.87283 0.87959 0.88614 0.88792 0.89125 Alpha virt. eigenvalues -- 0.90121 0.90378 0.90776 0.91602 0.92865 Alpha virt. eigenvalues -- 0.93306 0.94038 0.94619 0.95372 0.96372 Alpha virt. eigenvalues -- 0.97658 0.99010 0.99238 1.00431 1.01423 Alpha virt. eigenvalues -- 1.01818 1.03138 1.04489 1.05128 1.06300 Alpha 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F 0.000000 0.000000 0.000000 -0.000014 -0.000008 0.017424 4 O 0.000000 0.000000 0.004775 0.007842 -0.000000 0.002851 5 H 0.000000 0.000000 -0.000187 0.000674 -0.000000 -0.000050 6 N 0.000000 -0.043007 -0.030978 0.000071 0.000000 -0.000000 7 N 0.000000 -0.049854 0.003332 -0.000075 -0.000001 -0.000014 8 N 0.000000 0.005788 -0.045168 0.000049 -0.000000 0.000071 9 N -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000436 10 N 0.893027 0.000000 0.000000 0.000000 0.000000 -0.000000 11 C 0.000000 0.403536 0.005601 -0.000040 0.000001 -0.000000 12 C 0.000000 0.006108 0.390962 0.001310 -0.000000 -0.000005 13 C 0.000000 -0.000146 0.002108 -0.000793 0.000001 -0.001789 14 C 0.000000 0.000001 -0.000450 -0.009793 0.000012 -0.025118 15 C -0.000000 0.000002 0.000142 -0.047279 0.000541 -0.009736 16 C -0.000000 0.000010 0.000079 0.355472 0.005664 -0.000254 17 C -0.000000 0.000008 0.000000 -0.014538 -0.042666 0.000012 18 C -0.000000 0.000007 0.000000 0.006606 0.363242 -0.000017 19 C 0.000000 0.000001 -0.000000 0.000086 -0.032194 0.000218 20 C 0.000000 0.000000 -0.000010 0.003700 0.003009 0.000728 21 C 0.000000 -0.000000 0.000042 0.000639 0.000003 0.348701 22 C 0.000000 -0.000000 0.000000 -0.000018 -0.000000 -0.025512 23 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000050 24 C 0.000002 0.000000 0.000000 -0.000000 0.000000 0.000456 25 C 0.001311 0.000000 -0.000000 -0.000000 0.000000 -0.000014 26 C 0.005369 0.000000 0.000000 -0.000000 -0.000000 0.000000 27 C -0.039782 0.000000 0.000000 0.000000 -0.000000 -0.000000 28 C 0.239989 0.000000 -0.000000 -0.000000 0.000000 0.000000 29 C -0.039947 -0.000000 -0.000000 0.000000 0.000000 0.000000 30 C 0.004921 -0.000000 -0.000000 0.000000 -0.000000 -0.000007 31 C 4.693216 0.000000 0.000000 -0.000000 0.000000 0.000000 32 H 0.000000 0.538936 -0.000128 0.000000 0.000000 -0.000000 33 H 0.000000 -0.000128 0.511393 0.000142 0.000000 -0.000001 34 H -0.000000 0.000000 0.000142 0.564976 -0.000140 -0.000027 35 H 0.000000 0.000000 0.000000 -0.000140 0.567335 0.000000 36 H 0.000000 -0.000000 -0.000001 -0.000027 0.000000 0.498155 37 H 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000001 38 H -0.000224 0.000000 0.000000 -0.000000 -0.000000 0.000000 39 H -0.006234 0.000000 0.000000 -0.000000 0.000000 0.000000 40 H -0.006439 -0.000000 0.000000 0.000000 -0.000000 -0.000000 41 H -0.000192 -0.000000 -0.000000 0.000000 -0.000000 0.000091 42 H 0.000000 -0.000022 -0.000097 -0.000002 -0.000000 0.000796 43 H 0.000000 0.000006 0.001178 -0.000009 -0.000000 0.000044 37 38 39 40 41 42 1 S -0.028037 0.000015 -0.000000 -0.000000 0.000109 -0.000020 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 0.011673 4 O -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.003003 5 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000222 6 N 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000194 7 N 0.000000 0.000000 0.000000 0.000000 -0.000000 0.004552 8 N -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.028786 9 N 0.004352 0.000016 0.000001 -0.000003 0.016686 0.000001 10 N 0.000000 -0.000001 0.000569 0.000532 -0.000000 0.000000 11 C 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000039 12 C 0.000000 0.000000 -0.000000 0.000000 0.000000 0.004169 13 C -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.372234 14 C -0.000002 -0.000000 -0.000000 -0.000000 0.000000 -0.028955 15 C -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.006645 16 C -0.000000 0.000000 0.000000 0.000000 0.000000 0.000012 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 0.000132 20 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.001855 21 C -0.000090 0.000000 0.000000 -0.000000 -0.000047 -0.000439 22 C 0.002407 -0.000004 -0.000000 0.000000 -0.000316 0.000121 23 C 0.358152 0.004710 0.000006 0.000001 0.000629 0.000000 24 C -0.005571 -0.012109 -0.000185 -0.000183 -0.012744 0.000000 25 C -0.006076 -0.037201 0.002987 0.003125 -0.039514 0.000000 26 C 0.002637 0.369723 -0.029385 0.000549 0.004810 0.000000 27 C 0.000100 -0.031501 0.377191 0.004326 0.000474 -0.000000 28 C 0.000001 0.003666 -0.038909 -0.040177 0.003694 0.000000 29 C 0.000002 0.000542 0.004261 0.378221 -0.033760 -0.000000 30 C -0.000215 0.004881 0.000589 -0.029175 0.375538 -0.000000 31 C 0.000000 -0.000224 -0.006234 -0.006439 -0.000192 0.000000 32 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000022 33 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000097 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 0.000796 37 H 0.481560 0.002596 -0.000002 0.000000 -0.000010 0.000000 38 H 0.002596 0.573805 -0.004903 0.000016 -0.000141 0.000000 39 H -0.000002 -0.004903 0.547725 -0.000141 0.000015 0.000000 40 H 0.000000 0.000016 -0.000141 0.546441 -0.004614 0.000000 41 H -0.000010 -0.000141 0.000015 -0.004614 0.540026 0.000000 42 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.508060 43 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.017800 43 1 S 0.000882 2 F -0.000000 3 F 0.000160 4 O -0.001813 5 H -0.000315 6 N 0.000084 7 N 0.002829 8 N -0.036037 9 N -0.000018 10 N 0.000000 11 C -0.000255 12 C -0.000528 13 C 0.381357 14 C -0.039888 15 C 0.006344 16 C 0.000050 17 C -0.000001 18 C 0.000000 19 C -0.000002 20 C -0.000019 21 C -0.001711 22 C 0.000940 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 0.001178 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 -0.017800 43 H 0.537008 Mulliken charges: 1 1 S 0.367763 2 F -0.298403 3 F -0.305907 4 O -0.560089 5 H 0.338028 6 N -0.492261 7 N -0.273297 8 N -0.298971 9 N -0.492392 10 N -0.488754 11 C 0.211152 12 C 0.296200 13 C -0.034210 14 C 0.148455 15 C -0.006623 16 C -0.194500 17 C 0.342684 18 C -0.186674 19 C -0.129614 20 C 0.317073 21 C -0.065347 22 C 0.050777 23 C -0.338108 24 C 0.280811 25 C 0.061370 26 C -0.127426 27 C -0.090402 28 C 0.056859 29 C -0.083813 30 C -0.112260 31 C 0.254985 32 H 0.138753 33 H 0.157240 34 H 0.132166 35 H 0.135272 36 H 0.187828 37 H 0.188192 38 H 0.126113 39 H 0.146417 40 H 0.147522 41 H 0.149267 42 H 0.176609 43 H 0.167516 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.367763 2 F -0.298403 3 F -0.305907 4 O -0.222062 6 N -0.492261 7 N -0.273297 8 N -0.298971 9 N -0.492392 10 N -0.488754 11 C 0.349905 12 C 0.453440 13 C 0.309915 14 C 0.148455 15 C -0.006623 16 C -0.062334 17 C 0.342684 18 C -0.051402 19 C -0.129614 20 C 0.317073 21 C 0.122481 22 C 0.050777 23 C -0.149916 24 C 0.280811 25 C 0.061370 26 C -0.001312 27 C 0.056014 28 C 0.056859 29 C 0.063709 30 C 0.037008 31 C 0.254985 Electronic spatial extent (au): = 101763.2254 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2449 Y= -6.9765 Z= 3.6013 Tot= 7.8550 Quadrupole moment (field-independent basis, Debye-Ang): XX= -179.9912 YY= -277.1006 ZZ= -205.9082 XY= -7.2695 XZ= 31.6148 YZ= -42.7075 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 41.0088 YY= -56.1006 ZZ= 15.0918 XY= -7.2695 XZ= 31.6148 YZ= -42.7075 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1128.5862 YYY= -5161.5724 ZZZ= -5254.7760 XYY= -501.9348 XXY= -1380.1990 XXZ= -1162.2689 XZZ= -4.1889 YZZ= -2363.1994 YYZ= -1985.2310 XYZ= 167.7134 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7427.4285 YYYY= -75189.2519 ZZZZ= -108771.9826 XXXY= -8274.2302 XXXZ= -5417.2589 YYYX= -9862.1005 YYYZ= -36710.3923 ZZZX= -1499.2147 ZZZY= -51050.3910 XXYY= -12220.5792 XXZZ= -12563.3290 YYZZ= -35262.5819 XXYZ= -9050.8699 YYXZ= -1019.3758 ZZXY= -312.5743 N-N= 2.824317314206D+03 E-N=-9.757479245432D+03 KE= 1.743632232474D+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 -0.000810660 0.001014230 0.002380509 2 9 -0.000937784 -0.001474354 -0.001575308 3 9 0.001677304 0.001424766 0.001448855 4 8 -0.003214289 0.001065532 -0.000149455 5 1 0.003177851 -0.000282353 -0.000138895 6 7 0.000057007 0.000861354 -0.001171183 7 7 0.000191853 -0.001237111 -0.000125290 8 7 -0.000535791 -0.000946727 -0.001243947 9 7 -0.000225676 0.000221795 0.001085075 10 7 -0.000123328 0.000175888 0.000415893 11 6 0.000244912 0.001322554 -0.002279902 12 6 -0.000253487 -0.000378333 0.003471243 13 6 0.001020128 0.000346189 0.002160877 14 6 -0.000760378 -0.002721236 -0.000501940 15 6 0.001015741 0.000527169 0.001138469 16 6 0.000359098 -0.001030013 -0.000866211 17 6 0.000731180 0.002052633 0.001916018 18 6 -0.000942341 -0.002754309 -0.000213621 19 6 0.001494634 0.006237985 0.001026554 20 6 -0.003457764 -0.004514553 -0.003094084 21 6 0.000026723 0.000368696 0.000690051 22 6 0.000277018 -0.001626816 -0.001126721 23 6 0.000897228 -0.001953876 -0.002399131 24 6 0.000043139 0.002374993 -0.000431069 25 6 -0.000214681 0.000273846 0.000471570 26 6 0.000218664 -0.001310164 -0.000191567 27 6 -0.000201988 -0.000612613 0.001034847 28 6 0.000261987 -0.000431206 -0.000844858 29 6 -0.000172203 0.001492893 0.000132101 30 6 0.000034780 0.000353464 -0.000244447 31 6 0.000203264 -0.000228750 -0.000694723 32 1 0.000004782 -0.000090565 0.000256856 33 1 0.000029005 0.000641028 0.000065307 34 1 -0.000210625 0.000387590 0.000585906 35 1 0.000312561 -0.000124648 -0.000067745 36 1 0.000216274 -0.000096567 -0.000100527 37 1 0.000205867 0.000218613 -0.000407004 38 1 -0.000191702 0.000665418 0.000281307 39 1 0.000137768 0.000100944 -0.000607312 40 1 0.000132571 -0.000454675 -0.000323066 41 1 -0.000192381 -0.000008658 0.000606616 42 1 -0.000120931 -0.000436513 0.000115745 43 1 -0.000405328 0.000586460 -0.000485792 ------------------------------------------------------------------- Cartesian Forces: Max 0.006237985 RMS 0.001308708 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003766802 RMS 0.000685002 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 -- En-DIIS/RFO-DIIS 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=-3.96661760D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02132080 RMS(Int)= 0.00011931 Iteration 2 RMS(Cart)= 0.00021615 RMS(Int)= 0.00000599 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000599 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35113 -0.00092 0.00000 -0.00329 -0.00329 3.34784 R2 3.20621 -0.00256 0.00000 -0.00713 -0.00713 3.19908 R3 2.53030 0.00231 0.00000 0.00401 0.00401 2.53432 R4 2.56519 0.00263 0.00000 0.00492 0.00492 2.57010 R5 1.82919 -0.00308 0.00000 -0.00572 -0.00572 1.82347 R6 2.66949 -0.00075 0.00000 -0.00172 -0.00172 2.66777 R7 2.56526 0.00021 0.00000 0.00067 0.00067 2.56593 R8 2.48199 0.00245 0.00000 0.00394 0.00394 2.48593 R9 2.55496 0.00056 0.00000 0.00079 0.00079 2.55575 R10 2.48728 0.00024 0.00000 0.00044 0.00044 2.48772 R11 2.54676 -0.00170 0.00000 -0.00324 -0.00324 2.54352 R12 2.71402 0.00092 0.00000 0.00230 0.00230 2.71631 R13 2.51988 0.00070 0.00000 0.00124 0.00124 2.52112 R14 2.53885 -0.00109 0.00000 -0.00188 -0.00188 2.53697 R15 2.18933 0.00047 0.00000 0.00036 0.00036 2.18969 R16 2.03617 -0.00027 0.00000 -0.00074 -0.00074 2.03544 R17 2.03511 -0.00054 0.00000 -0.00147 -0.00147 2.03364 R18 2.91530 0.00013 0.00000 0.00046 0.00046 2.91576 R19 2.04953 -0.00043 0.00000 -0.00120 -0.00120 2.04832 R20 2.05951 -0.00086 0.00000 -0.00246 -0.00246 2.05705 R21 2.95838 0.00014 0.00000 0.00054 0.00054 2.95891 R22 2.77323 -0.00018 0.00000 -0.00051 -0.00051 2.77272 R23 2.63511 -0.00049 0.00000 -0.00120 -0.00120 2.63391 R24 2.62816 0.00012 0.00000 0.00026 0.00026 2.62841 R25 2.61480 -0.00015 0.00000 -0.00047 -0.00047 2.61433 R26 2.04042 -0.00041 0.00000 -0.00114 -0.00114 2.03928 R27 2.63914 0.00018 0.00000 0.00038 0.00038 2.63952 R28 2.58329 0.00244 0.00000 0.00488 0.00488 2.58817 R29 2.04964 -0.00022 0.00000 -0.00063 -0.00063 2.04901 R30 2.56539 0.00092 0.00000 0.00186 0.00187 2.56726 R31 2.61736 -0.00091 0.00000 -0.00188 -0.00188 2.61548 R32 2.04221 -0.00011 0.00000 -0.00029 -0.00029 2.04192 R33 2.62455 0.00170 0.00000 0.00357 0.00357 2.62813 R34 2.03624 -0.00044 0.00000 -0.00121 -0.00121 2.03503 R35 2.77456 0.00007 0.00000 0.00018 0.00018 2.77474 R36 2.63973 0.00029 0.00000 0.00063 0.00063 2.64036 R37 2.64073 0.00045 0.00000 0.00098 0.00098 2.64171 R38 2.61166 -0.00033 0.00000 -0.00067 -0.00067 2.61098 R39 2.04432 -0.00071 0.00000 -0.00199 -0.00199 2.04233 R40 2.64080 0.00028 0.00000 0.00061 0.00061 2.64141 R41 2.04262 -0.00055 0.00000 -0.00153 -0.00153 2.04109 R42 2.64089 0.00023 0.00000 0.00050 0.00050 2.64139 R43 2.69893 -0.00029 0.00000 -0.00070 -0.00070 2.69823 R44 2.61167 -0.00051 0.00000 -0.00106 -0.00106 2.61061 R45 2.04283 -0.00051 0.00000 -0.00142 -0.00142 2.04142 R46 2.04183 -0.00050 0.00000 -0.00139 -0.00139 2.04043 A1 1.55115 0.00015 0.00000 0.00025 0.00024 1.55139 A2 1.88803 0.00151 0.00000 0.00942 0.00942 1.89745 A3 1.78673 0.00064 0.00000 0.00382 0.00382 1.79055 A4 1.78190 0.00126 0.00000 0.00458 0.00458 1.78648 A5 1.91384 -0.00002 0.00000 -0.00055 -0.00056 1.91328 A6 2.09835 0.00098 0.00000 0.00456 0.00456 2.10290 A7 2.26004 -0.00095 0.00000 -0.00322 -0.00323 2.25682 A8 1.96070 -0.00066 0.00000 -0.00229 -0.00229 1.95841 A9 2.01521 -0.00149 0.00000 -0.00603 -0.00603 2.00918 A10 2.14782 0.00079 0.00000 0.00332 0.00332 2.15114 A11 2.12013 0.00070 0.00000 0.00271 0.00271 2.12284 A12 1.92689 -0.00038 0.00000 -0.00179 -0.00179 1.92510 A13 2.21646 0.00056 0.00000 0.00317 0.00317 2.21964 A14 2.13983 -0.00017 0.00000 -0.00139 -0.00139 2.13844 A15 1.93791 -0.00060 0.00000 -0.00270 -0.00270 1.93521 A16 1.87603 0.00035 0.00000 0.00350 0.00350 1.87953 A17 1.92015 0.00008 0.00000 -0.00120 -0.00121 1.91894 A18 1.92462 0.00017 0.00000 0.00171 0.00171 1.92633 A19 1.88464 0.00012 0.00000 -0.00078 -0.00078 1.88386 A20 1.92083 -0.00013 0.00000 -0.00055 -0.00054 1.92029 A21 1.83067 -0.00011 0.00000 0.00056 0.00057 1.83123 A22 1.93708 0.00006 0.00000 0.00363 0.00363 1.94071 A23 1.95521 0.00068 0.00000 0.00629 0.00629 1.96150 A24 1.91177 0.00039 0.00000 0.00008 0.00006 1.91182 A25 1.98109 -0.00076 0.00000 -0.00737 -0.00738 1.97371 A26 1.84961 -0.00024 0.00000 -0.00301 -0.00303 1.84658 A27 2.09182 -0.00017 0.00000 -0.00039 -0.00039 2.09143 A28 2.10766 0.00048 0.00000 0.00219 0.00219 2.10984 A29 2.07889 -0.00030 0.00000 -0.00156 -0.00156 2.07733 A30 2.08133 -0.00054 0.00000 -0.00315 -0.00316 2.07817 A31 2.13137 -0.00004 0.00000 -0.00003 -0.00005 2.13132 A32 2.06693 0.00060 0.00000 0.00400 0.00399 2.07092 A33 2.07087 -0.00073 0.00000 -0.00246 -0.00248 2.06839 A34 2.09061 0.00005 0.00000 0.00064 0.00062 2.09123 A35 2.11931 0.00069 0.00000 0.00246 0.00245 2.12176 A36 2.04185 0.00124 0.00000 0.00593 0.00593 2.04778 A37 2.07977 -0.00065 0.00000 -0.00278 -0.00281 2.07696 A38 2.15849 -0.00058 0.00000 -0.00234 -0.00237 2.15612 A39 2.15075 -0.00377 0.00000 -0.01444 -0.01442 2.13632 A40 2.06841 -0.00114 0.00000 -0.00460 -0.00461 2.06380 A41 2.12580 -0.00152 0.00000 -0.00612 -0.00613 2.11967 A42 2.08713 0.00267 0.00000 0.01088 0.01089 2.09802 A43 2.22952 0.00040 0.00000 0.00186 0.00185 2.23137 A44 2.04639 -0.00035 0.00000 -0.00179 -0.00180 2.04460 A45 2.00697 -0.00005 0.00000 0.00010 0.00009 2.00706 A46 1.96540 0.00042 0.00000 0.00168 0.00168 1.96708 A47 2.19037 0.00032 0.00000 0.00119 0.00119 2.19156 A48 2.12636 -0.00075 0.00000 -0.00311 -0.00311 2.12324 A49 1.94626 0.00025 0.00000 0.00098 0.00097 1.94723 A50 2.10417 -0.00037 0.00000 -0.00200 -0.00200 2.10216 A51 2.23272 0.00011 0.00000 0.00098 0.00099 2.23370 A52 2.00119 -0.00017 0.00000 -0.00057 -0.00057 2.00062 A53 2.08900 0.00057 0.00000 0.00223 0.00223 2.09123 A54 2.19292 -0.00040 0.00000 -0.00163 -0.00163 2.19130 A55 2.12500 -0.00072 0.00000 -0.00294 -0.00294 2.12206 A56 2.08043 0.00022 0.00000 0.00082 0.00082 2.08125 A57 2.07776 0.00050 0.00000 0.00211 0.00211 2.07987 A58 2.10726 -0.00033 0.00000 -0.00135 -0.00135 2.10591 A59 2.10167 0.00039 0.00000 0.00208 0.00208 2.10375 A60 2.07423 -0.00006 0.00000 -0.00073 -0.00073 2.07350 A61 2.09161 -0.00038 0.00000 -0.00156 -0.00156 2.09004 A62 2.10282 -0.00013 0.00000 -0.00121 -0.00121 2.10161 A63 2.08875 0.00051 0.00000 0.00277 0.00277 2.09152 A64 2.09113 0.00087 0.00000 0.00359 0.00359 2.09472 A65 2.09399 -0.00035 0.00000 -0.00147 -0.00147 2.09252 A66 2.09807 -0.00052 0.00000 -0.00212 -0.00212 2.09595 A67 2.09322 -0.00059 0.00000 -0.00260 -0.00260 2.09063 A68 2.08793 0.00057 0.00000 0.00299 0.00299 2.09093 A69 2.10203 0.00003 0.00000 -0.00040 -0.00040 2.10163 A70 2.10538 -0.00006 0.00000 -0.00019 -0.00019 2.10519 A71 2.07258 0.00043 0.00000 0.00258 0.00258 2.07516 A72 2.10522 -0.00037 0.00000 -0.00239 -0.00239 2.10283 A73 3.13983 0.00003 0.00000 0.00147 0.00147 3.14130 A74 3.14128 0.00000 0.00000 0.00019 0.00019 3.14147 D1 -0.00169 -0.00007 0.00000 -0.00519 -0.00519 -0.00687 D2 3.09103 -0.00020 0.00000 -0.01070 -0.01071 3.08032 D3 -0.00538 0.00011 0.00000 0.00675 0.00674 0.00137 D4 3.12667 0.00006 0.00000 0.00296 0.00296 3.12964 D5 -2.87864 -0.00027 0.00000 0.00255 0.00256 -2.87608 D6 -0.81561 0.00016 0.00000 0.00481 0.00480 -0.81081 D7 1.24805 0.00034 0.00000 0.00754 0.00755 1.25560 D8 0.00458 -0.00005 0.00000 -0.00143 -0.00142 0.00316 D9 3.13899 -0.00003 0.00000 -0.00125 -0.00125 3.13774 D10 -0.01487 0.00004 0.00000 0.00154 0.00154 -0.01333 D11 3.12811 0.00007 0.00000 0.00230 0.00230 3.13041 D12 -0.01620 -0.00002 0.00000 0.00030 0.00030 -0.01590 D13 -3.01382 0.00000 0.00000 -0.00448 -0.00449 -3.01831 D14 0.00723 0.00004 0.00000 0.00069 0.00069 0.00792 D15 -3.12730 0.00001 0.00000 0.00051 0.00051 -3.12679 D16 0.02063 -0.00003 0.00000 -0.00130 -0.00130 0.01933 D17 -3.12227 -0.00006 0.00000 -0.00202 -0.00201 -3.12428 D18 3.00089 0.00016 0.00000 0.00492 0.00491 3.00580 D19 -0.14202 0.00012 0.00000 0.00421 0.00420 -0.13782 D20 1.72211 0.00022 0.00000 0.01233 0.01232 1.73443 D21 -0.38432 0.00015 0.00000 0.00962 0.00962 -0.37470 D22 -2.47577 0.00005 0.00000 0.00886 0.00887 -2.46690 D23 -1.24349 0.00012 0.00000 0.00603 0.00603 -1.23746 D24 2.93327 0.00004 0.00000 0.00332 0.00332 2.93659 D25 0.84182 -0.00005 0.00000 0.00257 0.00257 0.84439 D26 0.00855 0.00002 0.00000 0.00208 0.00207 0.01063 D27 -3.08621 0.00011 0.00000 0.00723 0.00722 -3.07899 D28 -0.01304 0.00007 0.00000 0.00327 0.00326 -0.00977 D29 3.14026 0.00004 0.00000 0.00068 0.00068 3.14094 D30 1.21162 -0.00019 0.00000 -0.01427 -0.01427 1.19735 D31 -0.86847 -0.00039 0.00000 -0.01888 -0.01888 -0.88735 D32 -2.93173 0.00013 0.00000 -0.01046 -0.01046 -2.94219 D33 -2.99408 -0.00002 0.00000 -0.01053 -0.01053 -3.00461 D34 1.20900 -0.00022 0.00000 -0.01514 -0.01514 1.19386 D35 -0.85426 0.00030 0.00000 -0.00671 -0.00672 -0.86097 D36 -0.89479 -0.00001 0.00000 -0.01066 -0.01066 -0.90545 D37 -2.97489 -0.00021 0.00000 -0.01527 -0.01527 -2.99016 D38 1.24504 0.00031 0.00000 -0.00685 -0.00685 1.23819 D39 -0.08278 0.00028 0.00000 0.03100 0.03099 -0.05179 D40 -3.11812 0.00025 0.00000 0.02846 0.02845 -3.08967 D41 1.93044 0.00042 0.00000 0.03380 0.03381 1.96425 D42 -1.10490 0.00039 0.00000 0.03127 0.03127 -1.07363 D43 -2.20935 -0.00043 0.00000 0.02315 0.02316 -2.18620 D44 1.03849 -0.00046 0.00000 0.02062 0.02062 1.05911 D45 0.09497 -0.00008 0.00000 0.00374 0.00373 0.09870 D46 -3.01847 -0.00021 0.00000 -0.00393 -0.00394 -3.02240 D47 -1.97447 0.00011 0.00000 0.00366 0.00367 -1.97080 D48 1.19528 -0.00002 0.00000 -0.00401 -0.00399 1.19128 D49 2.20988 0.00023 0.00000 0.00989 0.00987 2.21976 D50 -0.90355 0.00011 0.00000 0.00222 0.00221 -0.90135 D51 -3.06816 -0.00008 0.00000 -0.00475 -0.00475 -3.07291 D52 -0.01846 0.00017 0.00000 0.00603 0.00603 -0.01243 D53 -0.03107 -0.00000 0.00000 -0.00203 -0.00203 -0.03310 D54 3.01863 0.00025 0.00000 0.00876 0.00875 3.02738 D55 0.05242 0.00001 0.00000 0.00023 0.00022 0.05265 D56 3.12990 0.00008 0.00000 0.00262 0.00261 3.13251 D57 -2.98369 -0.00003 0.00000 -0.00236 -0.00236 -2.98606 D58 0.09378 0.00005 0.00000 0.00003 0.00002 0.09380 D59 -3.14016 -0.00016 0.00000 -0.00703 -0.00701 3.13602 D60 -0.07305 0.00010 0.00000 0.00283 0.00283 -0.07022 D61 0.08993 -0.00037 0.00000 -0.01722 -0.01722 0.07271 D62 -3.12615 -0.00011 0.00000 -0.00736 -0.00737 -3.13352 D63 -3.10566 0.00025 0.00000 0.00953 0.00954 -3.09612 D64 0.11697 -0.00002 0.00000 -0.00095 -0.00094 0.11603 D65 0.11125 0.00003 0.00000 -0.00031 -0.00030 0.11095 D66 -2.94930 -0.00025 0.00000 -0.01078 -0.01078 -2.96008 D67 -0.04711 -0.00006 0.00000 -0.00214 -0.00214 -0.04925 D68 3.00944 0.00023 0.00000 0.00885 0.00886 3.01830 D69 3.02069 0.00016 0.00000 0.00494 0.00493 3.02562 D70 -0.05461 0.00006 0.00000 0.00239 0.00238 -0.05223 D71 0.09162 0.00004 0.00000 0.00124 0.00124 0.09286 D72 -3.10308 -0.00006 0.00000 -0.00461 -0.00461 -3.10769 D73 -3.07759 0.00016 0.00000 0.00873 0.00874 -3.06885 D74 0.01090 0.00006 0.00000 0.00288 0.00289 0.01379 D75 0.01166 -0.00012 0.00000 -0.00726 -0.00726 0.00440 D76 3.14074 -0.00008 0.00000 -0.00447 -0.00447 3.13627 D77 -3.11951 -0.00006 0.00000 -0.00311 -0.00311 -3.12262 D78 0.00956 -0.00002 0.00000 -0.00032 -0.00032 0.00924 D79 -3.05110 0.00000 0.00000 0.00017 0.00017 -3.05093 D80 0.08952 0.00001 0.00000 0.00033 0.00033 0.08986 D81 0.10359 -0.00004 0.00000 -0.00273 -0.00273 0.10086 D82 -3.03898 -0.00003 0.00000 -0.00257 -0.00257 -3.04154 D83 -3.13835 -0.00001 0.00000 -0.00036 -0.00036 -3.13871 D84 0.01218 -0.00002 0.00000 -0.00113 -0.00113 0.01105 D85 0.00421 -0.00001 0.00000 -0.00052 -0.00052 0.00369 D86 -3.12845 -0.00003 0.00000 -0.00128 -0.00128 -3.12973 D87 3.13844 0.00002 0.00000 0.00067 0.00067 3.13911 D88 -0.00255 0.00002 0.00000 0.00079 0.00079 -0.00176 D89 -0.00409 0.00002 0.00000 0.00082 0.00082 -0.00327 D90 3.13810 0.00002 0.00000 0.00094 0.00094 3.13905 D91 -0.00136 -0.00000 0.00000 -0.00013 -0.00013 -0.00149 D92 -3.13987 -0.00001 0.00000 -0.00027 -0.00027 -3.14014 D93 3.13144 0.00002 0.00000 0.00064 0.00064 3.13207 D94 -0.00707 0.00001 0.00000 0.00050 0.00050 -0.00658 D95 -0.00166 0.00001 0.00000 0.00049 0.00049 -0.00117 D96 3.14158 0.00000 0.00000 0.00016 0.00016 -3.14144 D97 3.13687 0.00001 0.00000 0.00062 0.00062 3.13749 D98 -0.00307 0.00001 0.00000 0.00029 0.00029 -0.00277 D99 0.00178 -0.00000 0.00000 -0.00019 -0.00019 0.00159 D100 -3.14048 -0.00001 0.00000 -0.00038 -0.00038 -3.14086 D101 -3.14147 0.00000 0.00000 0.00014 0.00014 -3.14133 D102 -0.00055 -0.00000 0.00000 -0.00005 -0.00005 -0.00060 D103 0.00113 -0.00001 0.00000 -0.00047 -0.00047 0.00065 D104 -3.14108 -0.00001 0.00000 -0.00059 -0.00059 3.14151 D105 -3.13979 -0.00001 0.00000 -0.00028 -0.00028 -3.14007 D106 0.00119 -0.00001 0.00000 -0.00040 -0.00040 0.00078 Item Value Threshold Converged? Maximum Force 0.003767 0.000002 NO RMS Force 0.000685 0.000001 NO Maximum Displacement 0.094244 0.000006 NO RMS Displacement 0.021383 0.000004 NO Predicted change in Energy=-2.001976D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.232488 5.327100 7.764127 2 9 0 -0.208894 7.364601 1.468101 3 9 0 3.089614 10.107150 4.802917 4 8 0 2.789935 5.897815 5.083705 5 1 0 1.841801 5.720517 5.057078 6 7 0 4.818747 6.236998 1.498788 7 7 0 4.790204 8.238276 2.542019 8 7 0 4.714302 7.230745 3.441036 9 7 0 1.913361 7.699884 8.769667 10 7 0 -0.165751 9.195751 15.908032 11 6 0 4.856503 7.590547 1.397868 12 6 0 4.718587 6.048913 2.796911 13 6 0 4.473151 7.509668 4.830351 14 6 0 2.987398 7.291978 5.185114 15 6 0 2.086546 8.066947 4.165514 16 6 0 1.282674 7.359501 3.273321 17 6 0 0.555820 8.056953 2.325081 18 6 0 0.544208 9.453337 2.294228 19 6 0 1.385067 10.108295 3.154343 20 6 0 2.165637 9.450869 4.051072 21 6 0 2.630021 7.812072 6.509742 22 6 0 2.250429 7.093533 7.630103 23 6 0 1.773282 5.487742 9.385595 24 6 0 1.652813 6.823689 9.752888 25 6 0 1.265197 7.312011 11.082280 26 6 0 1.089849 6.439958 12.159777 27 6 0 0.721520 6.919946 13.401939 28 6 0 0.523624 8.291508 13.584783 29 6 0 0.699671 9.172316 12.513836 30 6 0 1.067567 8.682323 11.275677 31 6 0 0.143132 8.790849 14.867210 32 1 0 4.941059 8.110605 0.458427 33 1 0 4.649667 5.107767 3.314213 34 1 0 1.264151 6.280790 3.249094 35 1 0 -0.166013 9.959025 1.649599 36 1 0 2.643039 8.884875 6.638141 37 1 0 1.600290 4.615308 9.992740 38 1 0 1.247488 5.377743 12.037787 39 1 0 0.588371 6.242382 14.232478 40 1 0 0.546456 10.231734 12.659250 41 1 0 1.206574 9.352535 10.440598 42 1 0 4.757937 8.539294 5.013829 43 1 0 5.067478 6.842153 5.451745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.053489 0.000000 3 F 5.687909 5.433483 0.000000 4 O 2.796628 4.921080 4.229321 0.000000 5 H 2.763246 4.448496 4.567733 0.964937 0.000000 6 N 6.838941 5.152631 5.374499 4.133128 4.668017 7 N 6.502866 5.187253 3.390628 3.992367 4.621440 8 N 5.335951 5.305493 3.573239 2.859764 3.625416 9 N 2.596739 7.611127 4.786816 4.195492 4.207889 10 N 9.329588 14.555638 11.608257 11.695236 11.569388 11 C 7.248303 5.070921 4.587978 4.552081 5.096593 12 C 5.601334 5.270374 4.811123 2.995322 3.673160 13 C 4.288497 5.766049 2.943100 2.344243 3.190058 14 C 3.328954 4.902830 2.842837 1.411724 1.948916 15 C 4.525271 3.610869 2.361113 2.458245 2.522008 16 C 5.019974 2.341714 3.626882 2.772337 2.486097 17 C 6.312411 1.341102 4.094276 4.154895 3.817917 18 C 7.056621 2.369065 3.633192 5.046405 4.821931 19 C 6.695375 3.593325 2.371346 4.839859 4.804331 20 C 5.549479 4.081992 1.360040 3.752369 3.877170 21 C 2.811868 5.803259 2.896871 2.392392 2.665732 22 C 1.771600 6.640183 4.216528 2.864429 2.944930 23 C 1.692878 8.374863 6.638720 4.439370 4.335313 24 C 2.555577 8.508598 6.111279 4.894033 4.827353 25 C 3.985682 9.726672 7.111378 6.348833 6.258465 26 C 4.676090 10.809887 8.459950 7.297604 7.178535 27 C 6.050215 11.978309 9.471501 8.632272 8.504726 28 C 6.751886 12.174142 9.327488 9.117800 9.003852 29 C 6.300393 11.229497 8.126747 8.384416 8.295941 30 C 4.994551 9.977690 6.929317 7.004324 6.931285 31 C 8.174152 13.479401 10.569031 10.540028 10.418786 32 H 8.273905 5.300753 5.127244 5.560303 6.038668 33 H 5.068786 5.666307 5.444615 2.685866 3.361124 34 H 4.715159 2.552732 4.515275 2.416709 1.978987 35 H 8.037101 2.601119 4.534806 6.084747 5.797170 36 H 3.754219 6.097055 2.249763 3.370516 3.626969 37 H 2.423435 9.137901 7.701472 5.211401 5.063652 38 H 4.385997 10.852969 8.837651 7.142051 7.014343 39 H 6.736500 12.838393 10.493297 9.416245 9.275312 40 H 7.131645 11.577255 8.258641 9.011379 8.934317 41 H 4.941672 9.298449 5.991556 6.567986 6.525133 42 H 4.925466 6.214620 2.299121 3.294742 4.056011 43 H 3.959755 6.631928 3.872096 2.492876 3.437852 6 7 8 9 10 6 N 0.000000 7 N 2.257046 0.000000 8 N 2.184208 1.352446 0.000000 9 N 7.965361 6.881111 6.038184 0.000000 10 N 15.531444 14.287357 13.531525 7.583969 0.000000 11 C 1.357831 1.316446 2.079475 7.938354 15.438413 12 C 1.315496 2.205313 1.345972 6.802118 14.340881 13 C 3.583076 2.422366 1.437410 4.701799 12.127543 14 C 4.249214 3.336396 2.455149 3.764168 11.337887 15 C 4.233800 3.158300 2.851176 4.622008 12.009737 16 C 4.112517 3.689148 3.438136 5.542873 12.849345 17 C 4.708242 4.243813 4.384171 6.595688 13.649692 18 C 5.408257 4.423376 4.862588 6.846932 13.634737 19 C 5.433043 3.932795 4.409795 6.132813 12.879999 20 C 4.886933 3.261285 3.434646 5.039318 12.086685 21 C 5.690434 4.537716 3.754880 2.373488 9.902463 22 C 6.702457 5.800819 4.861870 1.334122 8.875886 23 C 8.487518 7.968800 6.857509 2.300556 7.749282 24 C 8.859882 7.990050 7.026940 1.342507 6.842489 25 C 10.277484 9.285456 8.384005 2.432846 5.374381 26 C 11.296130 10.460777 9.475149 3.709236 4.818749 27 C 12.607088 11.671763 10.735851 4.846311 3.499577 28 C 12.990010 11.838462 11.026450 5.046457 2.586577 29 C 12.120815 10.818597 10.109534 4.202369 3.502866 30 C 10.753535 9.504314 8.762839 2.821461 4.821141 31 C 14.390908 13.183738 12.405119 6.442356 1.158734 32 H 2.146559 2.092944 3.117937 8.855075 16.307893 33 H 2.144648 3.227401 2.127744 6.630868 14.089150 34 H 3.962404 4.094478 3.583685 5.736900 13.068678 35 H 6.222867 5.321794 5.871136 7.753895 14.278849 36 H 6.177208 4.669756 4.153042 2.545592 9.691070 37 H 9.226893 8.877763 7.711186 3.332945 7.687005 38 H 11.160767 10.531054 9.452859 4.064030 5.617226 39 H 13.418009 12.581964 11.595490 5.807084 3.478300 40 H 12.600250 11.150858 10.552362 4.838135 3.483545 41 H 10.134610 8.744800 8.111721 2.454143 5.639210 42 H 4.202353 2.490280 2.046431 4.785660 11.973191 43 H 4.006737 3.239219 2.078145 4.657549 11.927282 11 12 13 14 15 11 C 0.000000 12 C 2.086379 0.000000 13 C 3.454771 2.515736 0.000000 14 C 4.233903 3.200897 1.542954 0.000000 15 C 3.944551 3.587921 2.539380 1.565790 0.000000 16 C 4.042643 3.708114 3.553313 2.562342 1.393807 17 C 4.424154 4.645802 4.682028 3.831129 2.393829 18 C 4.782189 5.410012 5.064223 4.358654 2.793311 19 C 4.634126 5.264855 4.370141 3.824021 2.383619 20 C 4.212013 4.434387 3.114508 2.573355 1.390896 21 C 5.580103 4.610418 2.511758 1.467261 2.419862 22 C 6.773434 5.526553 3.598927 2.561343 3.602468 23 C 8.816565 7.238819 5.668132 4.730051 5.830925 24 C 8.980983 7.640999 5.714564 4.781733 5.740432 25 C 10.332613 9.064693 7.029697 6.143528 7.006154 26 C 11.459940 10.049076 8.143187 7.278225 8.218805 27 C 12.713989 11.366700 9.375213 8.531636 9.406937 28 C 12.953227 11.790044 9.635876 8.810430 9.550695 29 C 11.972719 10.969320 8.720063 7.904400 8.534621 30 C 10.635747 9.599701 7.383450 6.535577 7.209121 31 C 14.320606 13.196406 11.005863 10.201933 10.900789 32 H 1.077107 3.125472 4.437768 5.179625 4.678958 33 H 3.143144 1.076154 2.845867 3.321774 4.006376 34 H 4.248234 3.491614 3.782617 2.782131 2.169450 35 H 5.558663 6.361181 6.135013 5.436636 3.870893 36 H 5.833967 5.206307 2.916951 2.183390 2.663189 37 H 9.660579 7.972387 6.578822 5.674671 6.790200 38 H 11.451174 9.894079 8.179067 7.324665 8.361132 39 H 13.592709 12.160112 10.251708 9.418693 10.340084 40 H 12.343869 11.496452 9.171708 8.394229 8.899536 41 H 9.909468 9.037373 6.748448 5.919235 6.465584 42 H 3.739653 3.334407 1.083926 2.172543 2.842372 43 H 4.127774 2.792687 1.088545 2.144800 3.469938 16 17 18 19 20 16 C 0.000000 17 C 1.383444 0.000000 18 C 2.426541 1.396773 0.000000 19 C 2.753272 2.362907 1.369602 0.000000 20 C 2.399655 2.741087 2.390719 1.358536 0.000000 21 C 3.534768 4.676929 4.981458 4.252206 2.991048 22 C 4.470888 5.651827 6.078768 5.465352 4.286454 23 C 6.411245 7.611433 8.217301 7.767156 6.657135 24 C 6.512210 7.608985 7.985966 7.375711 6.298870 25 C 7.809122 8.817408 9.073860 8.407482 7.404282 26 C 8.935986 9.981038 10.329919 9.728396 8.716307 27 C 10.153669 11.136293 11.394329 10.752632 9.794374 28 C 10.381283 11.262191 11.350193 10.622470 9.743304 29 C 9.434687 10.250633 10.224653 9.431116 8.593313 30 C 8.113805 8.986999 9.029661 8.251683 7.347879 31 C 11.737358 12.570359 12.596810 11.851976 11.023384 32 H 4.676705 4.766298 4.950292 4.889152 4.733538 33 H 4.050755 5.141562 6.064580 5.973981 5.057262 34 H 1.079141 2.123744 3.390448 3.830586 3.391938 35 H 3.390088 2.143641 1.084289 2.166192 3.385541 36 H 3.936925 4.862554 4.857759 3.900782 2.690946 37 H 7.265126 8.469288 9.153628 8.773990 7.681516 38 H 8.985793 10.099171 10.584990 10.065418 9.012268 39 H 11.037805 12.044910 12.362605 11.760318 10.790885 40 H 9.843140 10.560531 10.394209 9.542629 8.793874 41 H 7.439613 8.244007 8.173875 7.327520 6.461851 42 H 4.061863 5.011966 5.097765 4.158811 2.911682 43 H 4.397490 5.621995 6.103127 5.431932 4.145837 21 22 23 24 25 21 C 0.000000 22 C 1.384052 0.000000 23 C 3.795661 2.426517 0.000000 24 C 3.528432 2.221750 1.390745 0.000000 25 C 4.798011 3.596656 2.542606 1.468328 0.000000 26 C 6.014792 4.721446 3.011625 2.501459 1.397220 27 C 7.206986 5.973423 4.391860 3.767246 2.414564 28 C 7.397498 6.314682 5.201532 4.255935 2.787807 29 C 6.451795 5.529651 4.951224 3.747981 2.414521 30 C 5.090455 4.148930 3.778331 2.473038 1.397932 31 C 8.774388 7.726402 6.604242 5.683761 4.215648 32 H 6.484477 7.727022 9.828965 9.942621 11.270136 33 H 4.647972 5.322266 6.729015 7.306303 8.755352 34 H 3.852564 4.563610 6.208445 6.537976 7.900773 35 H 6.004016 7.058093 9.143242 8.877035 9.901036 36 H 1.080538 2.084956 4.454828 3.864024 4.911488 37 H 4.838483 3.485158 1.076890 2.221989 2.927728 38 H 6.196503 4.835029 2.706046 2.734194 2.157476 39 H 8.140818 6.861359 5.046362 4.640871 3.394989 40 H 6.929102 6.167994 5.892994 4.613646 3.395321 41 H 4.455430 3.753879 4.046086 2.658408 2.139843 42 H 2.700858 3.901630 6.110030 5.919778 7.108555 43 H 2.828657 3.569903 5.306725 5.491822 6.810362 26 27 28 29 30 26 C 0.000000 27 C 1.381673 0.000000 28 C 2.404057 1.397776 0.000000 29 C 2.782692 2.421234 1.397763 0.000000 30 C 2.410462 2.783292 2.404284 1.381478 0.000000 31 C 3.708524 2.445778 1.427843 2.448187 3.710185 32 H 12.431592 13.665895 13.850909 12.823787 11.504073 33 H 9.627619 10.976181 11.517163 10.805374 9.433652 34 H 8.913809 10.187406 10.555465 9.721883 8.380456 35 H 11.154590 12.171328 12.070826 10.927030 9.788415 36 H 6.235261 7.300832 7.286964 6.195409 4.902028 37 H 2.878533 4.207877 5.251326 5.285202 4.297712 38 H 1.080756 2.125075 3.377455 3.863355 3.396091 39 H 2.141636 1.080101 2.150028 3.398622 3.863369 40 H 3.862940 3.398554 2.149792 1.080271 2.141613 41 H 3.384125 3.862940 3.387934 2.141902 1.079751 42 H 8.302208 9.448563 9.563057 8.551044 7.269802 43 H 7.809033 9.060849 9.428338 8.624415 7.300938 31 32 33 34 35 31 C 0.000000 32 H 15.201838 0.000000 33 H 12.936216 4.154210 0.000000 34 H 11.938916 4.965451 3.583565 0.000000 35 H 13.272734 5.560372 7.035369 4.258306 0.000000 36 H 8.600928 6.638468 5.416788 4.490906 5.824958 37 H 6.581710 10.690227 7.358256 6.954393 10.063953 38 H 4.568865 12.457632 9.367415 8.834982 11.441180 39 H 2.663795 14.565735 11.704272 11.004221 13.141971 40 H 2.667191 13.140465 11.420205 10.231133 11.036051 41 H 4.587079 10.729982 8.980997 7.820273 8.918156 42 H 10.883420 4.579191 3.830899 4.519034 6.130169 43 H 10.802666 5.153462 2.784188 4.430812 7.180574 36 37 38 39 40 36 H 0.000000 37 H 5.529002 0.000000 38 H 6.588150 2.210881 0.000000 39 H 8.299301 4.652605 2.449225 0.000000 40 H 6.516398 6.305956 4.943570 4.288558 0.000000 41 H 4.091555 4.774610 4.283884 4.943033 2.476118 42 H 2.688979 7.082228 8.464907 10.375191 8.891198 43 H 3.384989 6.131954 7.753243 9.875394 9.158440 41 42 43 41 H 0.000000 42 H 6.536312 0.000000 43 H 6.789496 1.779852 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3364505 0.0584204 0.0556761 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.2726350306 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.2373740249 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-47478.chk" B after Tr= -0.028778 0.012978 -0.007554 Rot= 1.000000 -0.000218 -0.000057 0.000965 Ang= -0.11 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 7409 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 7409 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1230. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2776 96. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 762. Iteration 1 A^-1*A deviation from orthogonality is 1.87D-15 for 2875 2045. Error on total polarization charges = 0.00603 SCF Done: E(RPW6B95D3) = -1756.79200493 A.U. after 13 cycles NFock= 13 Conv=0.57D-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 0.000049545 0.000829808 0.000743147 2 9 -0.000654040 -0.000487325 -0.000519358 3 9 0.000634688 0.000993504 0.001351196 4 8 -0.000323905 0.001277742 0.000847454 5 1 0.000446829 -0.000055313 0.000158777 6 7 0.000218544 -0.000552276 -0.000673169 7 7 0.000100931 0.000804327 0.000839608 8 7 -0.000318313 0.000543052 -0.001573773 9 7 -0.000335600 -0.000357805 0.001076903 10 7 -0.000008436 -0.000027780 0.000028883 11 6 -0.000172286 -0.000941589 0.001256212 12 6 0.000050084 0.000310108 -0.000005431 13 6 0.000599314 -0.000133258 0.000710357 14 6 -0.000396080 -0.001300300 -0.001202035 15 6 0.001049267 0.000058737 0.001046874 16 6 -0.000163239 -0.000124356 -0.000318283 17 6 0.000656333 0.001344048 0.000468750 18 6 -0.000254374 -0.002382701 -0.000146398 19 6 0.000700618 0.003368177 0.000420918 20 6 -0.002197900 -0.002780147 -0.001509229 21 6 -0.000062007 0.000077135 0.000136507 22 6 0.000132139 -0.000708079 -0.001112795 23 6 -0.000023706 -0.000887309 -0.001237992 24 6 0.000251930 0.001519819 0.000041016 25 6 -0.000059311 0.000052032 0.000163528 26 6 0.000084268 -0.000120603 -0.000299435 27 6 -0.000099154 0.000233839 0.000320031 28 6 0.000088899 -0.000297353 -0.000254367 29 6 -0.000102365 0.000183266 0.000271821 30 6 0.000134602 -0.000380285 -0.000279214 31 6 -0.000024654 0.000137569 0.000094530 32 1 -0.000041596 -0.000029359 0.000116322 33 1 0.000016798 0.000031074 -0.000203347 34 1 -0.000251479 0.000134173 -0.000155192 35 1 -0.000035475 -0.000026811 -0.000056628 36 1 0.000177787 0.000233636 -0.000240098 37 1 0.000007203 -0.000033728 0.000000206 38 1 -0.000024601 0.000036733 0.000025397 39 1 -0.000000849 0.000026533 -0.000010493 40 1 0.000008093 -0.000048125 -0.000004494 41 1 -0.000009473 0.000049861 -0.000006240 42 1 0.000032497 -0.000497922 -0.000217915 43 1 0.000118476 -0.000072746 -0.000092551 ------------------------------------------------------------------- Cartesian Forces: Max 0.003368177 RMS 0.000719010 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001895594 RMS 0.000382479 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -1.85D-04 DEPred=-2.00D-04 R= 9.23D-01 TightC=F SS= 1.41D+00 RLast= 9.79D-02 DXNew= 5.0454D-01 2.9365D-01 Trust test= 9.23D-01 RLast= 9.79D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00229 0.00368 0.01184 0.01191 0.01220 Eigenvalues --- 0.01377 0.01530 0.01611 0.01674 0.01716 Eigenvalues --- 0.01719 0.01743 0.01839 0.01874 0.01987 Eigenvalues --- 0.02075 0.02106 0.02122 0.02127 0.02184 Eigenvalues --- 0.02192 0.02206 0.02226 0.02226 0.02234 Eigenvalues --- 0.02256 0.02259 0.02267 0.02277 0.02282 Eigenvalues --- 0.02304 0.02355 0.02469 0.02508 0.02536 Eigenvalues --- 0.02550 0.02591 0.04565 0.05500 0.05547 Eigenvalues --- 0.06555 0.07910 0.09231 0.12649 0.13417 Eigenvalues --- 0.15968 0.15970 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16123 Eigenvalues --- 0.16607 0.17417 0.18977 0.22004 0.22024 Eigenvalues --- 0.22089 0.22973 0.23452 0.23554 0.23649 Eigenvalues --- 0.23752 0.24080 0.24450 0.24828 0.24901 Eigenvalues --- 0.24951 0.24970 0.24987 0.24997 0.24999 Eigenvalues --- 0.25000 0.26369 0.27523 0.28038 0.28673 Eigenvalues --- 0.34443 0.34908 0.35441 0.35500 0.35782 Eigenvalues --- 0.35866 0.35882 0.35922 0.35952 0.35960 Eigenvalues --- 0.36018 0.36114 0.36291 0.36324 0.36360 Eigenvalues --- 0.40019 0.41268 0.42157 0.42872 0.42927 Eigenvalues --- 0.43440 0.44345 0.45051 0.46078 0.46151 Eigenvalues --- 0.46798 0.46919 0.47285 0.47555 0.48004 Eigenvalues --- 0.48883 0.49311 0.51987 0.52265 0.52568 Eigenvalues --- 0.54063 0.54323 0.54367 0.56458 0.57195 Eigenvalues --- 0.60131 0.63550 1.28749 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-7.18386195D-04. DidBck=T Rises=F RFO-DIIS coefs: -0.74967 1.74967 Iteration 1 RMS(Cart)= 0.07972227 RMS(Int)= 0.00321931 Iteration 2 RMS(Cart)= 0.00530476 RMS(Int)= 0.00002508 Iteration 3 RMS(Cart)= 0.00002159 RMS(Int)= 0.00002253 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002253 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34784 -0.00073 0.00575 -0.01437 -0.00862 3.33922 R2 3.19908 -0.00079 0.01248 -0.02806 -0.01558 3.18350 R3 2.53432 0.00096 -0.00702 0.01618 0.00916 2.54347 R4 2.57010 0.00166 -0.00860 0.02081 0.01221 2.58231 R5 1.82347 -0.00043 0.01001 -0.02161 -0.01159 1.81188 R6 2.66777 -0.00130 0.00300 -0.00904 -0.00603 2.66174 R7 2.56593 -0.00010 -0.00117 0.00228 0.00111 2.56704 R8 2.48593 -0.00036 -0.00689 0.01385 0.00696 2.49288 R9 2.55575 -0.00094 -0.00139 0.00125 -0.00014 2.55562 R10 2.48772 0.00010 -0.00076 0.00173 0.00097 2.48869 R11 2.54352 0.00017 0.00568 -0.01154 -0.00586 2.53766 R12 2.71631 0.00017 -0.00402 0.00876 0.00475 2.72106 R13 2.52112 0.00076 -0.00218 0.00578 0.00360 2.52473 R14 2.53697 -0.00065 0.00329 -0.00790 -0.00461 2.53236 R15 2.18969 0.00002 -0.00064 0.00134 0.00070 2.19039 R16 2.03544 -0.00012 0.00129 -0.00299 -0.00170 2.03374 R17 2.03364 -0.00013 0.00257 -0.00568 -0.00310 2.03053 R18 2.91576 0.00048 -0.00081 0.00327 0.00246 2.91823 R19 2.04832 -0.00050 0.00210 -0.00570 -0.00359 2.04473 R20 2.05705 0.00006 0.00431 -0.00881 -0.00450 2.05255 R21 2.95891 -0.00004 -0.00094 0.00180 0.00086 2.95978 R22 2.77272 -0.00034 0.00089 -0.00275 -0.00186 2.77087 R23 2.63391 0.00033 0.00210 -0.00379 -0.00169 2.63222 R24 2.62841 -0.00011 -0.00045 0.00074 0.00031 2.62873 R25 2.61433 -0.00014 0.00083 -0.00208 -0.00129 2.61304 R26 2.03928 -0.00013 0.00199 -0.00446 -0.00247 2.03681 R27 2.63952 -0.00080 -0.00067 -0.00024 -0.00093 2.63859 R28 2.58817 0.00129 -0.00854 0.02020 0.01166 2.59984 R29 2.04901 0.00004 0.00111 -0.00218 -0.00108 2.04793 R30 2.56726 0.00068 -0.00327 0.00807 0.00483 2.57209 R31 2.61548 -0.00049 0.00329 -0.00780 -0.00451 2.61097 R32 2.04192 0.00021 0.00051 -0.00053 -0.00002 2.04190 R33 2.62813 0.00089 -0.00625 0.01476 0.00851 2.63663 R34 2.03503 0.00003 0.00212 -0.00435 -0.00223 2.03280 R35 2.77474 0.00000 -0.00032 0.00066 0.00035 2.77508 R36 2.64036 -0.00001 -0.00111 0.00228 0.00117 2.64154 R37 2.64171 -0.00022 -0.00171 0.00309 0.00138 2.64309 R38 2.61098 0.00029 0.00118 -0.00189 -0.00071 2.61027 R39 2.04233 -0.00004 0.00348 -0.00735 -0.00387 2.03846 R40 2.64141 -0.00018 -0.00108 0.00189 0.00081 2.64222 R41 2.04109 -0.00003 0.00267 -0.00562 -0.00295 2.03814 R42 2.64139 -0.00006 -0.00087 0.00168 0.00081 2.64220 R43 2.69823 0.00016 0.00123 -0.00220 -0.00097 2.69726 R44 2.61061 0.00022 0.00185 -0.00343 -0.00158 2.60904 R45 2.04142 -0.00005 0.00248 -0.00528 -0.00280 2.03862 R46 2.04043 0.00004 0.00244 -0.00499 -0.00255 2.03789 A1 1.55139 0.00021 -0.00042 0.00148 0.00107 1.55245 A2 1.89745 0.00023 -0.01648 0.03556 0.01908 1.91653 A3 1.79055 -0.00089 -0.00668 0.01054 0.00385 1.79440 A4 1.78648 -0.00092 -0.00802 0.01287 0.00486 1.79134 A5 1.91328 0.00056 0.00097 0.00006 0.00101 1.91430 A6 2.10290 -0.00063 -0.00797 0.01449 0.00648 2.10938 A7 2.25682 0.00009 0.00565 -0.01109 -0.00547 2.25134 A8 1.95841 0.00001 0.00401 -0.00817 -0.00415 1.95426 A9 2.00918 0.00108 0.01055 -0.01750 -0.00695 2.00224 A10 2.15114 -0.00051 -0.00581 0.01003 0.00422 2.15536 A11 2.12284 -0.00057 -0.00475 0.00746 0.00271 2.12555 A12 1.92510 0.00017 0.00313 -0.00589 -0.00275 1.92236 A13 2.21964 -0.00025 -0.00555 0.01025 0.00469 2.22433 A14 2.13844 0.00008 0.00242 -0.00438 -0.00196 2.13648 A15 1.93521 0.00015 0.00473 -0.00922 -0.00449 1.93072 A16 1.87953 -0.00032 -0.00612 0.00882 0.00270 1.88223 A17 1.91894 0.00002 0.00211 -0.00320 -0.00108 1.91786 A18 1.92633 0.00010 -0.00300 0.00639 0.00339 1.92973 A19 1.88386 0.00006 0.00136 -0.00090 0.00047 1.88433 A20 1.92029 0.00000 0.00095 -0.00198 -0.00103 1.91925 A21 1.83123 -0.00034 -0.00099 0.00175 0.00073 1.83196 A22 1.94071 0.00037 -0.00635 0.01706 0.01070 1.95140 A23 1.96150 0.00004 -0.01101 0.02078 0.00979 1.97129 A24 1.91182 0.00068 -0.00010 0.00536 0.00517 1.91699 A25 1.97371 0.00006 0.01290 -0.02779 -0.01488 1.95883 A26 1.84658 -0.00075 0.00530 -0.01628 -0.01098 1.83560 A27 2.09143 0.00047 0.00068 0.00078 0.00140 2.09283 A28 2.10984 0.00009 -0.00382 0.00873 0.00484 2.11468 A29 2.07733 -0.00054 0.00273 -0.00740 -0.00469 2.07263 A30 2.07817 -0.00009 0.00554 -0.01230 -0.00682 2.07135 A31 2.13132 0.00033 0.00009 0.00177 0.00185 2.13318 A32 2.07092 -0.00025 -0.00697 0.01304 0.00607 2.07699 A33 2.06839 -0.00019 0.00433 -0.00976 -0.00540 2.06299 A34 2.09123 -0.00020 -0.00109 0.00148 0.00042 2.09165 A35 2.12176 0.00038 -0.00428 0.01000 0.00567 2.12743 A36 2.04778 0.00075 -0.01037 0.02474 0.01437 2.06215 A37 2.07696 -0.00044 0.00491 -0.01245 -0.00753 2.06943 A38 2.15612 -0.00032 0.00414 -0.01018 -0.00604 2.15008 A39 2.13632 -0.00190 0.02523 -0.05913 -0.03381 2.10251 A40 2.06380 -0.00052 0.00806 -0.01848 -0.01054 2.05326 A41 2.11967 -0.00086 0.01073 -0.02527 -0.01467 2.10500 A42 2.09802 0.00140 -0.01905 0.04529 0.02624 2.12426 A43 2.23137 -0.00037 -0.00323 0.00511 0.00188 2.23324 A44 2.04460 -0.00013 0.00314 -0.00762 -0.00447 2.04013 A45 2.00706 0.00050 -0.00016 0.00287 0.00271 2.00977 A46 1.96708 -0.00003 -0.00293 0.00604 0.00311 1.97018 A47 2.19156 -0.00035 -0.00208 0.00302 0.00094 2.19250 A48 2.12324 0.00038 0.00545 -0.00988 -0.00444 2.11880 A49 1.94723 0.00007 -0.00170 0.00373 0.00204 1.94927 A50 2.10216 -0.00006 0.00351 -0.00747 -0.00396 2.09820 A51 2.23370 -0.00001 -0.00172 0.00364 0.00191 2.23561 A52 2.00062 -0.00026 0.00101 -0.00307 -0.00205 1.99857 A53 2.09123 0.00019 -0.00390 0.00880 0.00490 2.09613 A54 2.19130 0.00006 0.00285 -0.00570 -0.00285 2.18844 A55 2.12206 0.00014 0.00514 -0.01018 -0.00503 2.11703 A56 2.08125 -0.00017 -0.00144 0.00237 0.00093 2.08218 A57 2.07987 0.00003 -0.00370 0.00781 0.00411 2.08398 A58 2.10591 -0.00004 0.00236 -0.00504 -0.00269 2.10322 A59 2.10375 0.00005 -0.00364 0.00777 0.00414 2.10788 A60 2.07350 -0.00000 0.00127 -0.00271 -0.00144 2.07206 A61 2.09004 -0.00003 0.00274 -0.00577 -0.00303 2.08701 A62 2.10161 0.00003 0.00211 -0.00424 -0.00213 2.09948 A63 2.09152 -0.00000 -0.00485 0.01001 0.00516 2.09669 A64 2.09472 0.00005 -0.00628 0.01326 0.00698 2.10170 A65 2.09252 0.00002 0.00257 -0.00527 -0.00271 2.08981 A66 2.09595 -0.00007 0.00371 -0.00798 -0.00427 2.09167 A67 2.09063 -0.00004 0.00454 -0.00961 -0.00507 2.08556 A68 2.09093 0.00002 -0.00523 0.01095 0.00571 2.09664 A69 2.10163 0.00002 0.00069 -0.00134 -0.00064 2.10099 A70 2.10519 0.00002 0.00034 -0.00064 -0.00030 2.10489 A71 2.07516 0.00003 -0.00451 0.00956 0.00505 2.08021 A72 2.10283 -0.00005 0.00418 -0.00893 -0.00475 2.09809 A73 3.14130 -0.00008 -0.00257 0.00117 -0.00140 3.13990 A74 3.14147 -0.00001 -0.00033 -0.00005 -0.00038 3.14110 D1 -0.00687 0.00014 0.00907 -0.01031 -0.00123 -0.00810 D2 3.08032 0.00018 0.01874 -0.02780 -0.00906 3.07127 D3 0.00137 -0.00015 -0.01180 0.01500 0.00320 0.00457 D4 3.12964 -0.00004 -0.00519 0.00786 0.00267 3.13231 D5 -2.87608 -0.00040 -0.00447 -0.00027 -0.00474 -2.88082 D6 -0.81081 0.00040 -0.00840 0.01585 0.00743 -0.80338 D7 1.25560 -0.00027 -0.01321 0.02055 0.00737 1.26296 D8 0.00316 0.00008 0.00249 -0.00218 0.00032 0.00347 D9 3.13774 0.00003 0.00218 -0.00342 -0.00124 3.13651 D10 -0.01333 -0.00006 -0.00270 0.00381 0.00111 -0.01222 D11 3.13041 0.00001 -0.00402 0.00913 0.00511 3.13552 D12 -0.01590 0.00003 -0.00052 0.00262 0.00211 -0.01380 D13 -3.01831 -0.00009 0.00786 -0.01970 -0.01188 -3.03019 D14 0.00792 -0.00007 -0.00121 -0.00034 -0.00155 0.00637 D15 -3.12679 -0.00002 -0.00089 0.00086 -0.00003 -3.12683 D16 0.01933 0.00004 0.00228 -0.00446 -0.00218 0.01715 D17 -3.12428 -0.00003 0.00352 -0.00947 -0.00594 -3.13022 D18 3.00580 0.00010 -0.00859 0.02321 0.01459 3.02039 D19 -0.13782 0.00003 -0.00735 0.01820 0.01083 -0.12699 D20 1.73443 0.00001 -0.02156 0.04335 0.02179 1.75622 D21 -0.37470 0.00000 -0.01683 0.03544 0.01861 -0.35608 D22 -2.46690 0.00019 -0.01552 0.03438 0.01887 -2.44804 D23 -1.23746 -0.00016 -0.01055 0.01450 0.00395 -1.23351 D24 2.93659 -0.00016 -0.00581 0.00659 0.00078 2.93737 D25 0.84439 0.00002 -0.00450 0.00553 0.00103 0.84541 D26 0.01063 -0.00008 -0.00363 0.00242 -0.00120 0.00942 D27 -3.07899 -0.00010 -0.01264 0.01870 0.00607 -3.07291 D28 -0.00977 -0.00003 -0.00571 0.00950 0.00379 -0.00599 D29 3.14094 0.00005 -0.00119 0.00527 0.00409 -3.13815 D30 1.19735 0.00050 0.02497 0.00328 0.02825 1.22560 D31 -0.88735 -0.00009 0.03303 -0.02046 0.01256 -0.87480 D32 -2.94219 0.00036 0.01830 0.01374 0.03205 -2.91014 D33 -3.00461 0.00026 0.01842 0.01251 0.03092 -2.97369 D34 1.19386 -0.00034 0.02649 -0.01124 0.01523 1.20910 D35 -0.86097 0.00012 0.01175 0.02296 0.03473 -0.82625 D36 -0.90545 0.00035 0.01866 0.01331 0.03196 -0.87349 D37 -2.99016 -0.00024 0.02672 -0.01044 0.01627 -2.97389 D38 1.23819 0.00021 0.01198 0.02376 0.03576 1.27395 D39 -0.05179 -0.00055 -0.05423 -0.06675 -0.12099 -0.17278 D40 -3.08967 -0.00076 -0.04979 -0.09008 -0.13992 3.05360 D41 1.96425 -0.00034 -0.05916 -0.05154 -0.11065 1.85360 D42 -1.07363 -0.00055 -0.05471 -0.07487 -0.12958 -1.20321 D43 -2.18620 -0.00034 -0.04051 -0.09159 -0.13208 -2.31828 D44 1.05911 -0.00055 -0.03607 -0.11492 -0.15101 0.90810 D45 0.09870 -0.00025 -0.00653 0.00296 -0.00357 0.09513 D46 -3.02240 -0.00017 0.00689 -0.01967 -0.01278 -3.03519 D47 -1.97080 0.00012 -0.00642 0.00544 -0.00093 -1.97173 D48 1.19128 0.00019 0.00699 -0.01720 -0.01015 1.18113 D49 2.21976 -0.00026 -0.01728 0.02539 0.00806 2.22781 D50 -0.90135 -0.00018 -0.00386 0.00275 -0.00116 -0.90251 D51 -3.07291 -0.00002 0.00831 -0.02054 -0.01225 -3.08516 D52 -0.01243 -0.00005 -0.01055 0.01658 0.00603 -0.00640 D53 -0.03310 0.00022 0.00356 0.00330 0.00678 -0.02631 D54 3.02738 0.00019 -0.01531 0.04043 0.02506 3.05244 D55 0.05265 -0.00038 -0.00039 -0.01202 -0.01246 0.04019 D56 3.13251 0.00011 -0.00457 0.01488 0.01028 -3.14040 D57 -2.98606 -0.00065 0.00413 -0.03563 -0.03152 -3.01758 D58 0.09380 -0.00016 -0.00004 -0.00873 -0.00878 0.08502 D59 3.13602 0.00004 0.01226 -0.02446 -0.01221 3.12381 D60 -0.07022 -0.00004 -0.00496 0.00644 0.00145 -0.06877 D61 0.07271 0.00004 0.03012 -0.05981 -0.02971 0.04300 D62 -3.13352 -0.00005 0.01290 -0.02891 -0.01605 3.13361 D63 -3.09612 -0.00016 -0.01669 0.02542 0.00871 -3.08741 D64 0.11603 -0.00006 0.00165 -0.00618 -0.00454 0.11149 D65 0.11095 -0.00008 0.00053 -0.00548 -0.00496 0.10598 D66 -2.96008 0.00002 0.01886 -0.03707 -0.01821 -2.97830 D67 -0.04925 0.00012 0.00374 -0.00135 0.00238 -0.04687 D68 3.01830 0.00002 -0.01550 0.03180 0.01628 3.03458 D69 3.02562 0.00051 -0.00863 0.03688 0.02819 3.05381 D70 -0.05223 -0.00002 -0.00417 0.00874 0.00457 -0.04765 D71 0.09286 0.00006 -0.00216 0.00701 0.00484 0.09770 D72 -3.10769 0.00009 0.00807 -0.01144 -0.00337 -3.11106 D73 -3.06885 -0.00002 -0.01528 0.02913 0.01385 -3.05500 D74 0.01379 0.00002 -0.00505 0.01068 0.00564 0.01943 D75 0.00440 0.00014 0.01271 -0.01741 -0.00470 -0.00030 D76 3.13627 0.00005 0.00783 -0.01281 -0.00497 3.13129 D77 -3.12262 0.00002 0.00544 -0.00949 -0.00406 -3.12668 D78 0.00924 -0.00007 0.00056 -0.00489 -0.00433 0.00491 D79 -3.05093 -0.00007 -0.00030 -0.00330 -0.00360 -3.05453 D80 0.08986 -0.00005 -0.00058 -0.00177 -0.00235 0.08751 D81 0.10086 0.00003 0.00477 -0.00805 -0.00327 0.09758 D82 -3.04154 0.00005 0.00450 -0.00652 -0.00202 -3.04357 D83 -3.13871 0.00002 0.00063 -0.00042 0.00021 -3.13850 D84 0.01105 0.00001 0.00197 -0.00354 -0.00158 0.00948 D85 0.00369 -0.00000 0.00091 -0.00195 -0.00104 0.00265 D86 -3.12973 -0.00001 0.00225 -0.00507 -0.00283 -3.13256 D87 3.13911 -0.00002 -0.00117 0.00136 0.00019 3.13930 D88 -0.00176 -0.00001 -0.00138 0.00227 0.00089 -0.00087 D89 -0.00327 -0.00000 -0.00144 0.00285 0.00141 -0.00186 D90 3.13905 0.00001 -0.00165 0.00375 0.00211 3.14115 D91 -0.00149 0.00000 0.00023 -0.00027 -0.00004 -0.00153 D92 -3.14014 -0.00000 0.00047 -0.00109 -0.00062 -3.14076 D93 3.13207 0.00001 -0.00111 0.00285 0.00174 3.13381 D94 -0.00658 0.00001 -0.00087 0.00203 0.00116 -0.00542 D95 -0.00117 -0.00000 -0.00085 0.00163 0.00078 -0.00040 D96 -3.14144 -0.00001 -0.00028 0.00031 0.00003 -3.14141 D97 3.13749 0.00001 -0.00108 0.00243 0.00135 3.13884 D98 -0.00277 0.00000 -0.00051 0.00111 0.00060 -0.00218 D99 0.00159 -0.00000 0.00033 -0.00074 -0.00042 0.00117 D100 -3.14086 -0.00000 0.00066 -0.00149 -0.00083 3.14150 D101 -3.14133 0.00000 -0.00024 0.00058 0.00034 -3.14100 D102 -0.00060 0.00000 0.00009 -0.00017 -0.00008 -0.00067 D103 0.00065 0.00000 0.00083 -0.00151 -0.00069 -0.00003 D104 3.14151 -0.00001 0.00104 -0.00243 -0.00139 3.14012 D105 -3.14007 0.00001 0.00049 -0.00077 -0.00028 -3.14035 D106 0.00078 -0.00001 0.00070 -0.00168 -0.00098 -0.00020 Item Value Threshold Converged? Maximum Force 0.001896 0.000002 NO RMS Force 0.000382 0.000001 NO Maximum Displacement 0.484074 0.000006 NO RMS Displacement 0.081452 0.000004 NO Predicted change in Energy=-4.029681D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.211164 5.312513 7.779757 2 9 0 -0.016077 7.408477 1.290156 3 9 0 2.842815 10.078129 5.059078 4 8 0 2.768297 5.853559 5.077011 5 1 0 1.829665 5.660564 5.044971 6 7 0 4.810880 6.266762 1.476865 7 7 0 4.809587 8.240008 2.564155 8 7 0 4.698042 7.215102 3.439392 9 7 0 1.910731 7.698113 8.760611 10 7 0 -0.129939 9.232245 15.901047 11 6 0 4.878688 7.621502 1.403530 12 6 0 4.687971 6.049719 2.772247 13 6 0 4.456923 7.460787 4.837562 14 6 0 2.966443 7.244373 5.178692 15 6 0 2.069477 8.035354 4.167294 16 6 0 1.369652 7.350425 3.176679 17 6 0 0.639516 8.078929 2.255696 18 6 0 0.520484 9.467516 2.340872 19 6 0 1.256280 10.124476 3.299915 20 6 0 2.032660 9.425918 4.172742 21 6 0 2.616639 7.776594 6.499431 22 6 0 2.235701 7.072647 7.625642 23 6 0 1.770184 5.491179 9.395803 24 6 0 1.653749 6.834920 9.752900 25 6 0 1.273372 7.331964 11.081351 26 6 0 1.100241 6.460537 12.160517 27 6 0 0.738698 6.945464 13.402335 28 6 0 0.547135 8.319334 13.577729 29 6 0 0.719725 9.200673 12.506095 30 6 0 1.080286 8.704442 11.269195 31 6 0 0.173728 8.824159 14.859520 32 1 0 4.988444 8.161471 0.479078 33 1 0 4.596349 5.101890 3.270042 34 1 0 1.424355 6.279222 3.070590 35 1 0 -0.184485 9.968287 1.687656 36 1 0 2.647279 8.850218 6.617471 37 1 0 1.602763 4.624301 10.010335 38 1 0 1.251521 5.399032 12.042499 39 1 0 0.606798 6.270053 14.232799 40 1 0 0.570618 10.259821 12.646652 41 1 0 1.215181 9.373611 10.434346 42 1 0 4.751550 8.479864 5.050763 43 1 0 5.041911 6.771851 5.439981 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.174161 0.000000 3 F 5.523783 5.431858 0.000000 4 O 2.812111 4.950836 4.225266 0.000000 5 H 2.783116 4.534380 4.532279 0.958803 0.000000 6 N 6.884444 4.963657 5.588564 4.159799 4.688976 7 N 6.521084 5.059798 3.670357 4.021995 4.657028 8 N 5.351932 5.184548 3.776529 2.873936 3.636215 9 N 2.596810 7.720374 4.498289 4.207934 4.238414 10 N 9.316674 14.724715 11.273912 11.703635 11.595315 11 C 7.287207 4.900710 4.852095 4.590624 5.138279 12 C 5.634999 5.115749 4.986209 3.005922 3.672415 13 C 4.279606 5.709164 3.083001 2.343496 3.191599 14 C 3.326871 4.903373 2.838973 1.408533 1.954123 15 C 4.525906 3.608384 2.359293 2.464988 2.543119 16 C 5.103876 2.341492 3.626845 2.794294 2.560812 17 C 6.374825 1.345948 4.087821 4.176578 3.878789 18 C 7.050100 2.373087 3.626942 5.059625 4.849638 19 C 6.643476 3.610357 2.369366 4.866724 4.827059 20 C 5.473804 4.071448 1.366500 3.757741 3.870386 21 C 2.806303 5.848355 2.724489 2.396736 2.685584 22 C 1.767039 6.732137 3.998595 2.874953 2.969630 23 C 1.684634 8.518702 6.402955 4.447417 4.354534 24 C 2.553767 8.644959 5.827886 4.906040 4.855373 25 C 3.982231 9.876034 6.802379 6.361808 6.288158 26 C 4.662956 10.968568 8.158062 7.302527 7.197430 27 C 6.037224 12.144503 9.157011 8.638435 8.525650 28 C 6.739914 12.334153 8.996162 9.125559 9.028948 29 C 6.299242 11.382032 7.793299 8.401852 8.332629 30 C 4.996023 10.122389 6.599930 7.022824 6.969054 31 C 8.161240 13.644333 10.234507 10.547689 10.443937 32 H 8.314431 5.125434 5.408668 5.603257 6.089318 33 H 5.105977 5.524018 5.571220 2.678043 3.334221 34 H 4.871329 2.553431 4.516393 2.452161 2.108363 35 H 8.032998 2.595957 4.532450 6.094066 5.821069 36 H 3.749195 6.127999 1.993638 3.371592 3.648992 37 H 2.412315 9.295902 7.469733 5.216055 5.077417 38 H 4.370283 11.011701 8.555370 7.143195 7.026240 39 H 6.718081 13.007535 10.181276 9.416687 9.288867 40 H 7.131193 11.723667 7.922574 9.030195 8.973512 41 H 4.952913 9.433661 5.660305 6.595755 6.573407 42 H 4.892145 6.166061 2.489536 3.291118 4.060283 43 H 3.951879 6.573400 3.989058 2.478775 3.421916 6 7 8 9 10 6 N 0.000000 7 N 2.252976 0.000000 8 N 2.182566 1.352373 0.000000 9 N 7.969478 6.862440 6.026423 0.000000 10 N 15.532637 14.256793 13.515588 7.583121 0.000000 11 C 1.358417 1.316957 2.083874 7.933554 15.422673 12 C 1.319177 2.203510 1.342871 6.803732 14.342459 13 C 3.584029 2.428978 1.439923 4.682919 12.106943 14 C 4.249846 3.350264 2.454476 3.761722 11.336142 15 C 4.228666 3.181217 2.848159 4.608415 11.997956 16 C 3.988200 3.605509 3.341483 5.620849 12.949886 17 C 4.614196 4.184565 4.314971 6.638895 13.715604 18 C 5.422068 4.466882 4.871561 6.802692 13.577803 19 C 5.553436 4.088833 4.508840 6.011218 12.708509 20 C 4.996651 3.421295 3.539742 4.903949 11.927594 21 C 5.685108 4.528816 3.743174 2.370105 9.902171 22 C 6.714793 5.797091 4.858817 1.336027 8.873694 23 C 8.518037 7.966520 6.857339 2.300821 7.741074 24 C 8.875981 7.975691 7.019447 1.340067 6.835819 25 C 10.290519 9.266714 8.375056 2.434364 5.367477 26 C 11.311357 10.441069 9.464225 3.707809 4.815317 27 C 12.619831 11.649641 10.724241 4.846210 3.496778 28 C 12.993209 11.809895 11.010687 5.044794 2.586434 29 C 12.123914 10.793147 10.098247 4.207711 3.499803 30 C 10.758686 9.481619 8.752834 2.827602 4.816355 31 C 14.392321 13.153267 12.388616 6.440641 1.159106 32 H 2.148728 2.094207 3.121443 8.847078 16.284395 33 H 2.149054 3.223590 2.122425 6.640727 14.104606 34 H 3.742815 3.944737 3.424750 5.884399 13.257330 35 H 6.220883 5.356861 5.872621 7.718180 14.232541 36 H 6.146645 4.634361 4.120609 2.542222 9.697611 37 H 9.263358 8.877086 7.711698 3.332412 7.676972 38 H 11.182782 10.515227 9.444050 4.060927 5.611626 39 H 13.430866 12.557922 11.581408 5.803830 3.478566 40 H 12.597162 11.122286 10.539430 4.843508 3.483932 41 H 10.139923 8.726094 8.106717 2.468294 5.631531 42 H 4.204056 2.498824 2.049146 4.737547 11.921563 43 H 4.001847 3.237257 2.077757 4.657127 11.926251 11 12 13 14 15 11 C 0.000000 12 C 2.092907 0.000000 13 C 3.463567 2.511976 0.000000 14 C 4.248618 3.190899 1.544258 0.000000 15 C 3.962491 3.570073 2.545444 1.566246 0.000000 16 C 3.940923 3.587010 3.507414 2.563015 1.392911 17 C 4.348104 4.557906 4.649810 3.828183 2.387654 18 C 4.824968 5.406974 5.075034 4.356409 2.790391 19 C 4.794058 5.353371 4.438886 3.840502 2.403760 20 C 4.361688 4.517829 3.190733 2.577407 1.391062 21 C 5.577556 4.600480 2.499638 1.466279 2.409400 22 C 6.782425 5.533123 3.585787 2.559499 3.593690 23 C 8.836148 7.259267 5.645838 4.721097 5.822346 24 C 8.985039 7.651965 5.692982 4.776421 5.728252 25 C 10.331620 9.074407 7.009743 6.141299 6.995194 26 C 11.460247 10.058837 8.117480 7.269318 8.204333 27 C 12.710935 11.375320 9.351262 8.525287 9.393872 28 C 12.940651 11.792206 9.613224 8.806386 9.537005 29 C 11.960674 10.973755 8.706334 7.909848 8.527333 30 C 10.626945 9.605263 7.369820 6.540919 7.201609 31 C 14.305478 13.197655 10.983815 10.198697 10.887597 32 H 1.076208 3.131837 4.446330 5.197684 4.705232 33 H 3.148337 1.074512 2.835657 3.299965 3.974337 34 H 4.063646 3.285251 3.703343 2.784537 2.168626 35 H 5.587830 6.346049 6.144277 5.434647 3.868485 36 H 5.802940 5.176193 2.893684 2.179608 2.645984 37 H 9.684626 7.996265 6.553584 5.662965 6.781905 38 H 11.457896 9.908086 8.150862 7.311504 8.344945 39 H 13.589172 12.167530 10.223100 9.407129 10.323280 40 H 12.325908 11.497019 9.160778 8.402579 8.893500 41 H 9.901859 9.045237 6.744760 5.934853 6.465037 42 H 3.749035 3.331859 1.082025 2.174720 2.858605 43 H 4.128134 2.786315 1.086164 2.144555 3.471533 16 17 18 19 20 16 C 0.000000 17 C 1.382761 0.000000 18 C 2.429348 1.396279 0.000000 19 C 2.779100 2.378035 1.375774 0.000000 20 C 2.395703 2.725857 2.375742 1.361093 0.000000 21 C 3.574532 4.691451 4.954462 4.195239 2.911149 22 C 4.540976 5.691812 6.050302 5.383757 4.183495 23 C 6.503440 7.678281 8.194208 7.674072 6.544573 24 C 6.602510 7.667092 7.946886 7.253976 6.164009 25 C 7.905280 8.879861 9.029031 8.267355 7.258791 26 C 9.031823 10.046738 10.286081 9.589529 8.571315 27 C 10.253104 11.204560 11.347437 10.603438 9.644293 28 C 10.478414 11.324962 11.295397 10.459201 9.585672 29 C 9.533301 10.311907 10.170676 9.267959 8.439154 30 C 8.210110 9.045922 8.978341 8.096721 7.196332 31 C 11.836000 12.634425 12.539964 11.682774 10.863930 32 H 4.585902 4.698548 5.013451 5.073416 4.896798 33 H 3.933980 5.054522 6.044396 6.031859 5.107307 34 H 1.077832 2.125787 3.393330 3.855751 3.389169 35 H 3.389061 2.138064 1.083718 2.167851 3.374248 36 H 3.964942 4.863238 4.815975 3.816385 2.585709 37 H 7.361042 8.543812 9.135026 8.683415 7.570854 38 H 9.078803 10.165527 10.545546 9.937939 8.874631 39 H 11.134942 12.112972 12.314590 11.610614 10.639423 40 H 9.938985 10.617580 10.336312 9.372830 8.639451 41 H 7.535972 8.300477 8.123777 7.173953 6.314959 42 H 4.028034 4.988183 5.120633 4.241123 3.009701 43 H 4.352329 5.588310 6.108550 5.490991 4.207798 21 22 23 24 25 21 C 0.000000 22 C 1.381667 0.000000 23 C 3.785311 2.418929 0.000000 24 C 3.521216 2.218200 1.395247 0.000000 25 C 4.795420 3.596562 2.544874 1.468511 0.000000 26 C 6.006609 4.714768 3.005348 2.498630 1.397841 27 C 7.201911 5.968868 4.385340 3.764029 2.412929 28 C 7.394573 6.311326 5.194498 4.249400 2.781047 29 C 6.458041 5.535838 4.953556 3.748236 2.414227 30 C 5.096266 4.156106 3.782937 2.474494 1.398664 31 C 8.772473 7.723246 6.596182 5.676716 4.208375 32 H 6.482148 7.735405 9.848636 9.944028 11.264903 33 H 4.637051 5.331772 6.757493 7.327328 8.776785 34 H 3.926909 4.694284 6.383489 6.709299 8.081049 35 H 5.983561 7.035745 9.125829 8.845635 9.864941 36 H 1.080528 2.084601 4.446523 3.857388 4.911104 37 H 4.826110 3.475884 1.075712 2.226142 2.930361 38 H 6.184008 4.824752 2.698611 2.732367 2.158822 39 H 8.131058 6.852154 5.035537 4.635156 3.391695 40 H 6.938368 6.175850 5.894652 4.612692 3.393579 41 H 4.471924 3.771567 4.057077 2.664895 2.142504 42 H 2.674149 3.865197 6.058065 5.866200 7.055735 43 H 2.830881 3.569650 5.290827 5.484969 6.807399 26 27 28 29 30 26 C 0.000000 27 C 1.381297 0.000000 28 C 2.401988 1.398205 0.000000 29 C 2.787932 2.426844 1.398194 0.000000 30 C 2.414532 2.785853 2.400394 1.380642 0.000000 31 C 3.705369 2.443782 1.427329 2.445094 3.704945 32 H 12.428487 13.658315 13.832021 12.804336 11.488913 33 H 9.649312 10.997436 11.532411 10.822796 9.451324 34 H 9.097510 10.375884 10.739253 9.902532 8.556705 35 H 11.119157 12.133567 12.026145 10.883265 9.746940 36 H 6.231312 7.301037 7.289556 6.205979 4.910728 37 H 2.871858 4.200009 5.243464 5.286941 4.301774 38 H 1.078706 2.122167 3.373612 3.866549 3.398979 39 H 2.138720 1.078539 2.152261 3.403350 3.864375 40 H 3.866703 3.403568 2.152429 1.078789 2.139242 41 H 3.388049 3.864181 3.382106 2.137177 1.078404 42 H 8.243684 9.391811 9.508524 8.506301 7.224784 43 H 7.797389 9.052451 9.424471 8.631943 7.308154 31 32 33 34 35 31 C 0.000000 32 H 15.179517 0.000000 33 H 12.951095 4.159839 0.000000 34 H 12.125166 4.791818 3.389312 0.000000 35 H 13.226313 5.611099 7.003009 4.255593 0.000000 36 H 8.605260 6.605701 5.390187 4.548179 5.794139 37 H 6.572332 10.715375 7.390615 7.136571 10.050842 38 H 4.563851 12.462278 9.393198 9.016638 11.408900 39 H 2.665293 14.558197 11.724468 11.192113 13.102812 40 H 2.667477 13.113737 11.433791 10.405527 10.988847 41 H 4.579157 10.715137 9.000398 7.990238 8.877911 42 H 10.829898 4.588877 3.821749 4.453553 6.155513 43 H 10.799949 5.152132 2.774154 4.352402 7.184175 36 37 38 39 40 36 H 0.000000 37 H 5.519140 0.000000 38 H 6.579495 2.203014 0.000000 39 H 8.295422 4.640005 2.443718 0.000000 40 H 6.530737 6.306709 4.945291 4.293649 0.000000 41 H 4.110156 4.783926 4.287745 4.942716 2.468831 42 H 2.649470 7.026918 8.403934 10.313681 8.851326 43 H 3.382359 6.109651 7.735951 9.860815 9.170306 41 42 43 41 H 0.000000 42 H 6.502896 0.000000 43 H 6.808576 1.775700 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3415477 0.0586290 0.0556317 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2824.4002616102 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2824.3649829408 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.86D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-47478.chk" B after Tr= 0.032511 -0.006140 0.005853 Rot= 0.999999 -0.000102 0.000215 -0.001295 Ang= -0.15 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 3.44D-15 for 1089. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 2147 1838. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1123. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2885 563. Error on total polarization charges = 0.00600 SCF Done: E(RPW6B95D3) = -1756.79033779 A.U. after 15 cycles NFock= 15 Conv=0.45D-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 0.000847520 -0.000502616 -0.002217737 2 9 0.000040363 0.001359486 0.001847911 3 9 0.003225944 0.003589975 -0.003554380 4 8 0.006133032 0.000708307 0.000197093 5 1 -0.006286891 0.000399096 -0.000895219 6 7 -0.000122535 -0.002026569 0.000656611 7 7 -0.000265554 0.002963234 0.002047387 8 7 0.001032983 0.002758399 -0.000574853 9 7 -0.000447664 -0.001325289 0.001192823 10 7 0.000242574 -0.000278899 -0.000798860 11 6 -0.000725234 -0.004284780 0.005491001 12 6 0.000813684 0.001347326 -0.005444924 13 6 -0.002004237 -0.000104129 -0.003599235 14 6 -0.001443884 0.002789431 0.000038007 15 6 0.000673698 0.001379147 0.000896427 16 6 -0.000344289 0.000065895 0.000670333 17 6 -0.000164975 0.000460568 -0.002447177 18 6 0.001372178 -0.001273213 -0.000196806 19 6 -0.001371756 -0.001639682 -0.000485465 20 6 -0.000272670 -0.001506841 -0.000239644 21 6 -0.000319329 -0.002836504 0.004321143 22 6 0.001162273 0.000974581 -0.001789751 23 6 -0.001083246 0.001052513 0.001600798 24 6 0.000111096 -0.000171939 0.000513954 25 6 0.000198589 -0.000455334 -0.000460370 26 6 -0.000219641 0.002222714 -0.000346288 27 6 0.000144105 0.001642932 -0.001248443 28 6 -0.000269767 0.000282212 0.000949802 29 6 0.000150183 -0.002418969 0.000334368 30 6 0.000238619 -0.001417076 -0.000150155 31 6 -0.000476485 0.000472555 0.001663777 32 1 -0.000063411 0.000151114 -0.000341046 33 1 -0.000210910 -0.001284780 -0.000240835 34 1 0.000607200 -0.001159006 0.000134913 35 1 -0.000479541 0.000244300 -0.000331324 36 1 -0.000949588 -0.002468142 0.001190135 37 1 -0.000319247 -0.000464561 0.000891520 38 1 0.000311629 -0.001210785 -0.000470907 39 1 -0.000245960 -0.000154987 0.001127669 40 1 -0.000230242 0.000769807 0.000585273 41 1 0.000318280 0.000134607 -0.001170586 42 1 -0.000283883 0.002099674 -0.000244171 43 1 0.000976988 -0.000883773 0.000897232 ------------------------------------------------------------------- Cartesian Forces: Max 0.006286891 RMS 0.001696150 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010236213 RMS 0.001925883 Search for a local minimum. Step number 3 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 DE= 1.67D-03 DEPred=-4.03D-04 R=-4.14D+00 Trust test=-4.14D+00 RLast= 3.52D-01 DXMaxT set to 1.50D-01 ITU= -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00228 0.00993 0.01185 0.01200 0.01219 Eigenvalues --- 0.01471 0.01561 0.01606 0.01659 0.01716 Eigenvalues --- 0.01717 0.01741 0.01841 0.01874 0.01991 Eigenvalues --- 0.02091 0.02122 0.02125 0.02155 0.02184 Eigenvalues --- 0.02192 0.02225 0.02225 0.02228 0.02248 Eigenvalues --- 0.02256 0.02259 0.02265 0.02275 0.02286 Eigenvalues --- 0.02323 0.02357 0.02489 0.02504 0.02549 Eigenvalues --- 0.02585 0.03423 0.04565 0.05537 0.06417 Eigenvalues --- 0.07018 0.07766 0.09187 0.12643 0.13497 Eigenvalues --- 0.15980 0.15983 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16017 0.16126 Eigenvalues --- 0.16572 0.17424 0.19919 0.22003 0.22049 Eigenvalues --- 0.22170 0.22976 0.23457 0.23566 0.23647 Eigenvalues --- 0.23754 0.24084 0.24492 0.24878 0.24966 Eigenvalues --- 0.24971 0.24984 0.24996 0.24999 0.25000 Eigenvalues --- 0.26350 0.27117 0.27917 0.28393 0.31798 Eigenvalues --- 0.34848 0.34947 0.35455 0.35517 0.35796 Eigenvalues --- 0.35874 0.35898 0.35952 0.35954 0.35984 Eigenvalues --- 0.36031 0.36291 0.36316 0.36358 0.37518 Eigenvalues --- 0.40055 0.41278 0.42135 0.42761 0.42948 Eigenvalues --- 0.43525 0.44413 0.45093 0.46077 0.46210 Eigenvalues --- 0.46759 0.46981 0.47283 0.47563 0.47985 Eigenvalues --- 0.48903 0.49179 0.51903 0.52268 0.52577 Eigenvalues --- 0.54186 0.54368 0.54929 0.56404 0.57302 Eigenvalues --- 0.60445 0.63929 1.28765 RFO step: Lambda=-2.05817064D-04 EMin= 2.28042189D-03 Quartic linear search produced a step of -0.83543. Iteration 1 RMS(Cart)= 0.07687879 RMS(Int)= 0.00288124 Iteration 2 RMS(Cart)= 0.00466413 RMS(Int)= 0.00001685 Iteration 3 RMS(Cart)= 0.00001533 RMS(Int)= 0.00001480 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001480 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33922 0.00071 0.00720 -0.00386 0.00335 3.34257 R2 3.18350 0.00274 0.01301 -0.00460 0.00841 3.19190 R3 2.54347 -0.00202 -0.00765 0.00313 -0.00452 2.53895 R4 2.58231 0.00132 -0.01020 0.00603 -0.00417 2.57814 R5 1.81188 0.00610 0.00968 -0.00182 0.00787 1.81974 R6 2.66174 -0.00102 0.00504 -0.00428 0.00076 2.66250 R7 2.56704 -0.00080 -0.00092 -0.00013 -0.00105 2.56598 R8 2.49288 -0.00452 -0.00581 0.00023 -0.00558 2.48730 R9 2.55562 -0.00291 0.00012 -0.00223 -0.00212 2.55350 R10 2.48869 0.00016 -0.00081 0.00040 -0.00041 2.48828 R11 2.53766 0.00300 0.00490 -0.00038 0.00450 2.54216 R12 2.72106 -0.00141 -0.00397 0.00101 -0.00295 2.71811 R13 2.52473 0.00098 -0.00301 0.00225 -0.00075 2.52397 R14 2.53236 0.00021 0.00385 -0.00203 0.00182 2.53418 R15 2.19039 -0.00088 -0.00059 0.00008 -0.00050 2.18989 R16 2.03374 0.00036 0.00142 -0.00054 0.00088 2.03462 R17 2.03053 0.00104 0.00259 -0.00062 0.00197 2.03251 R18 2.91823 -0.00042 -0.00206 0.00173 -0.00033 2.91790 R19 2.04473 0.00185 0.00300 -0.00119 0.00181 2.04654 R20 2.05255 0.00159 0.00376 -0.00031 0.00344 2.05600 R21 2.95978 0.00128 -0.00072 0.00090 0.00018 2.95995 R22 2.77087 0.00312 0.00155 0.00019 0.00174 2.77261 R23 2.63222 0.00099 0.00142 0.00045 0.00187 2.63409 R24 2.62873 0.00205 -0.00026 0.00075 0.00047 2.62920 R25 2.61304 0.00022 0.00108 -0.00063 0.00048 2.61351 R26 2.03681 0.00117 0.00207 -0.00039 0.00168 2.03848 R27 2.63859 -0.00268 0.00078 -0.00267 -0.00188 2.63670 R28 2.59984 -0.00116 -0.00974 0.00466 -0.00510 2.59474 R29 2.04793 0.00062 0.00090 0.00010 0.00100 2.04893 R30 2.57209 0.00070 -0.00404 0.00259 -0.00147 2.57063 R31 2.61097 0.00047 0.00376 -0.00181 0.00196 2.61293 R32 2.04190 -0.00235 0.00001 -0.00063 -0.00062 2.04128 R33 2.63663 -0.00074 -0.00711 0.00343 -0.00368 2.63295 R34 2.03280 0.00093 0.00186 -0.00011 0.00175 2.03455 R35 2.77508 -0.00016 -0.00029 0.00002 -0.00027 2.77481 R36 2.64154 -0.00063 -0.00098 0.00006 -0.00091 2.64062 R37 2.64309 -0.00130 -0.00116 -0.00048 -0.00163 2.64146 R38 2.61027 0.00118 0.00059 0.00068 0.00127 2.61154 R39 2.03846 0.00129 0.00324 -0.00053 0.00271 2.04117 R40 2.64222 -0.00092 -0.00068 -0.00041 -0.00109 2.64114 R41 2.03814 0.00099 0.00246 -0.00038 0.00209 2.04023 R42 2.64220 -0.00050 -0.00068 -0.00007 -0.00075 2.64145 R43 2.69726 0.00091 0.00081 0.00040 0.00121 2.69848 R44 2.60904 0.00146 0.00132 0.00043 0.00175 2.61078 R45 2.03862 0.00086 0.00234 -0.00045 0.00189 2.04051 R46 2.03789 0.00103 0.00213 -0.00013 0.00200 2.03989 A1 1.55245 0.00040 -0.00089 0.00114 0.00022 1.55268 A2 1.91653 -0.00291 -0.01594 0.00322 -0.01272 1.90380 A3 1.79440 -0.00254 -0.00322 -0.00375 -0.00697 1.78743 A4 1.79134 -0.00360 -0.00406 -0.00422 -0.00829 1.78305 A5 1.91430 0.00103 -0.00085 0.00279 0.00195 1.91625 A6 2.10938 -0.00176 -0.00541 -0.00124 -0.00663 2.10276 A7 2.25134 0.00071 0.00457 -0.00050 0.00412 2.25546 A8 1.95426 0.00141 0.00347 -0.00005 0.00341 1.95766 A9 2.00224 0.00417 0.00580 0.00473 0.01054 2.01277 A10 2.15536 -0.00213 -0.00353 -0.00206 -0.00559 2.14977 A11 2.12555 -0.00204 -0.00227 -0.00268 -0.00495 2.12060 A12 1.92236 0.00093 0.00229 0.00047 0.00275 1.92511 A13 2.22433 -0.00128 -0.00392 -0.00099 -0.00490 2.21943 A14 2.13648 0.00035 0.00164 0.00051 0.00216 2.13864 A15 1.93072 0.00118 0.00375 0.00012 0.00386 1.93458 A16 1.88223 -0.00035 -0.00226 -0.00328 -0.00554 1.87670 A17 1.91786 -0.00042 0.00091 0.00082 0.00171 1.91957 A18 1.92973 -0.00097 -0.00283 -0.00043 -0.00327 1.92646 A19 1.88433 0.00013 -0.00039 0.00249 0.00210 1.88642 A20 1.91925 0.00042 0.00086 0.00030 0.00117 1.92042 A21 1.83196 0.00359 -0.00061 0.00010 -0.00047 1.83149 A22 1.95140 -0.00271 -0.00894 0.00071 -0.00820 1.94320 A23 1.97129 -0.00494 -0.00818 -0.00557 -0.01373 1.95755 A24 1.91699 -0.00450 -0.00432 0.00326 -0.00106 1.91593 A25 1.95883 0.00057 0.01243 -0.00162 0.01077 1.96960 A26 1.83560 0.00755 0.00917 0.00326 0.01240 1.84800 A27 2.09283 -0.00865 -0.00117 -0.00398 -0.00512 2.08771 A28 2.11468 0.01024 -0.00404 0.00819 0.00418 2.11886 A29 2.07263 -0.00167 0.00392 -0.00385 0.00010 2.07274 A30 2.07135 0.00177 0.00570 -0.00111 0.00465 2.07600 A31 2.13318 -0.00140 -0.00155 0.00107 -0.00046 2.13272 A32 2.07699 -0.00034 -0.00507 0.00045 -0.00460 2.07238 A33 2.06299 0.00078 0.00451 -0.00136 0.00313 2.06611 A34 2.09165 -0.00047 -0.00035 -0.00065 -0.00103 2.09062 A35 2.12743 -0.00034 -0.00473 0.00187 -0.00284 2.12458 A36 2.06215 -0.00045 -0.01201 0.00582 -0.00618 2.05597 A37 2.06943 0.00020 0.00629 -0.00337 0.00293 2.07236 A38 2.15008 0.00025 0.00505 -0.00237 0.00269 2.15277 A39 2.10251 0.00243 0.02825 -0.01288 0.01531 2.11782 A40 2.05326 0.00512 0.00880 -0.00137 0.00746 2.06072 A41 2.10500 -0.00344 0.01225 -0.00913 0.00315 2.10815 A42 2.12426 -0.00181 -0.02192 0.01045 -0.01151 2.11275 A43 2.23324 -0.00384 -0.00157 -0.00368 -0.00525 2.22800 A44 2.04013 0.00360 0.00373 0.00109 0.00482 2.04495 A45 2.00977 0.00024 -0.00226 0.00257 0.00031 2.01008 A46 1.97018 -0.00131 -0.00260 -0.00003 -0.00264 1.96755 A47 2.19250 -0.00048 -0.00078 -0.00113 -0.00191 2.19059 A48 2.11880 0.00180 0.00371 0.00124 0.00495 2.12375 A49 1.94927 -0.00039 -0.00170 0.00045 -0.00128 1.94799 A50 2.09820 0.00069 0.00331 -0.00055 0.00276 2.10096 A51 2.23561 -0.00030 -0.00160 0.00021 -0.00139 2.23422 A52 1.99857 -0.00011 0.00171 -0.00143 0.00027 1.99883 A53 2.09613 -0.00042 -0.00410 0.00161 -0.00249 2.09365 A54 2.18844 0.00053 0.00238 -0.00022 0.00217 2.19061 A55 2.11703 0.00139 0.00421 0.00001 0.00422 2.12125 A56 2.08218 -0.00059 -0.00077 -0.00065 -0.00142 2.08076 A57 2.08398 -0.00080 -0.00343 0.00063 -0.00280 2.08118 A58 2.10322 0.00055 0.00224 -0.00047 0.00178 2.10500 A59 2.10788 -0.00064 -0.00346 0.00073 -0.00273 2.10516 A60 2.07206 0.00009 0.00120 -0.00026 0.00094 2.07300 A61 2.08701 0.00063 0.00253 -0.00044 0.00209 2.08910 A62 2.09948 0.00030 0.00178 -0.00004 0.00174 2.10122 A63 2.09669 -0.00093 -0.00431 0.00048 -0.00383 2.09286 A64 2.10170 -0.00148 -0.00583 0.00102 -0.00481 2.09689 A65 2.08981 0.00060 0.00226 -0.00026 0.00200 2.09181 A66 2.09167 0.00088 0.00357 -0.00076 0.00281 2.09448 A67 2.08556 0.00103 0.00424 -0.00075 0.00348 2.08904 A68 2.09664 -0.00102 -0.00477 0.00070 -0.00407 2.09257 A69 2.10099 -0.00001 0.00054 0.00005 0.00059 2.10158 A70 2.10489 0.00008 0.00025 0.00000 0.00025 2.10515 A71 2.08021 -0.00071 -0.00422 0.00081 -0.00341 2.07680 A72 2.09809 0.00063 0.00397 -0.00081 0.00316 2.10124 A73 3.13990 0.00007 0.00117 -0.00312 -0.00195 3.13795 A74 3.14110 0.00002 0.00032 -0.00050 -0.00019 3.14091 D1 -0.00810 0.00019 0.00103 0.00846 0.00949 0.00138 D2 3.07127 0.00051 0.00757 0.01005 0.01760 3.08887 D3 0.00457 -0.00027 -0.00267 -0.00915 -0.01183 -0.00727 D4 3.13231 -0.00006 -0.00223 -0.00204 -0.00427 3.12804 D5 -2.88082 0.00208 0.00396 -0.00187 0.00210 -2.87872 D6 -0.80338 -0.00257 -0.00620 0.00248 -0.00374 -0.80712 D7 1.26296 0.00185 -0.00615 0.00334 -0.00281 1.26015 D8 0.00347 0.00005 -0.00026 0.00276 0.00249 0.00596 D9 3.13651 0.00010 0.00103 0.00104 0.00208 3.13858 D10 -0.01222 -0.00002 -0.00092 -0.00117 -0.00208 -0.01430 D11 3.13552 -0.00018 -0.00427 0.00130 -0.00296 3.13256 D12 -0.01380 0.00004 -0.00176 0.00218 0.00040 -0.01340 D13 -3.03019 0.00008 0.00992 -0.00579 0.00417 -3.02602 D14 0.00637 -0.00004 0.00130 -0.00310 -0.00180 0.00457 D15 -3.12683 -0.00009 0.00003 -0.00142 -0.00139 -3.12821 D16 0.01715 0.00004 0.00182 -0.00058 0.00124 0.01839 D17 -3.13022 0.00018 0.00496 -0.00291 0.00204 -3.12817 D18 3.02039 -0.00023 -0.01219 0.00818 -0.00398 3.01640 D19 -0.12699 -0.00009 -0.00905 0.00586 -0.00318 -0.13017 D20 1.75622 -0.00059 -0.01820 0.00380 -0.01441 1.74182 D21 -0.35608 0.00011 -0.01555 0.00634 -0.00922 -0.36530 D22 -2.44804 0.00005 -0.01576 0.00748 -0.00829 -2.45632 D23 -1.23351 -0.00051 -0.00330 -0.00610 -0.00940 -1.24291 D24 2.93737 0.00018 -0.00065 -0.00356 -0.00421 2.93316 D25 0.84541 0.00012 -0.00086 -0.00242 -0.00328 0.84214 D26 0.00942 -0.00005 0.00100 -0.00527 -0.00427 0.00515 D27 -3.07291 -0.00026 -0.00507 -0.00669 -0.01177 -3.08469 D28 -0.00599 -0.00016 -0.00316 -0.00187 -0.00503 -0.01101 D29 -3.13815 -0.00010 -0.00342 0.00316 -0.00026 -3.13842 D30 1.22560 -0.00004 -0.02360 0.04614 0.02255 1.24815 D31 -0.87480 0.00345 -0.01049 0.04354 0.03306 -0.84174 D32 -2.91014 -0.00340 -0.02677 0.03841 0.01163 -2.89851 D33 -2.97369 -0.00033 -0.02583 0.04185 0.01602 -2.95767 D34 1.20910 0.00315 -0.01273 0.03925 0.02653 1.23563 D35 -0.82625 -0.00369 -0.02901 0.03412 0.00510 -0.82115 D36 -0.87349 -0.00031 -0.02670 0.04351 0.01681 -0.85668 D37 -2.97389 0.00318 -0.01360 0.04092 0.02732 -2.94656 D38 1.27395 -0.00367 -0.02988 0.03578 0.00589 1.27985 D39 -0.17278 0.00195 0.10108 0.00144 0.10250 -0.07027 D40 3.05360 0.00322 0.11689 -0.00345 0.11347 -3.11611 D41 1.85360 0.00195 0.09244 0.00401 0.09641 1.95001 D42 -1.20321 0.00322 0.10825 -0.00087 0.10738 -1.09583 D43 -2.31828 0.00465 0.11034 0.00572 0.11606 -2.20222 D44 0.90810 0.00592 0.12616 0.00084 0.12702 1.03513 D45 0.09513 0.00097 0.00298 -0.00806 -0.00507 0.09007 D46 -3.03519 0.00105 0.01068 -0.00657 0.00412 -3.03107 D47 -1.97173 -0.00063 0.00078 -0.00318 -0.00240 -1.97413 D48 1.18113 -0.00055 0.00848 -0.00170 0.00678 1.18791 D49 2.22781 -0.00021 -0.00673 -0.00827 -0.01500 2.21281 D50 -0.90251 -0.00013 0.00097 -0.00678 -0.00582 -0.90833 D51 -3.08516 -0.00022 0.01023 -0.00344 0.00677 -3.07838 D52 -0.00640 0.00026 -0.00503 0.00442 -0.00064 -0.00704 D53 -0.02631 -0.00087 -0.00567 0.00191 -0.00370 -0.03001 D54 3.05244 -0.00039 -0.02093 0.00977 -0.01111 3.04133 D55 0.04019 0.00279 0.01041 0.00403 0.01447 0.05465 D56 -3.14040 -0.00093 -0.00859 0.00224 -0.00635 3.13644 D57 -3.01758 0.00439 0.02633 -0.00079 0.02559 -2.99199 D58 0.08502 0.00067 0.00734 -0.00257 0.00477 0.08980 D59 3.12381 0.00094 0.01020 0.00420 0.01439 3.13821 D60 -0.06877 0.00025 -0.00121 0.00080 -0.00041 -0.06918 D61 0.04300 0.00051 0.02482 -0.00343 0.02141 0.06441 D62 3.13361 -0.00017 0.01341 -0.00683 0.00660 3.14021 D63 -3.08741 -0.00027 -0.00728 -0.00534 -0.01261 -3.10002 D64 0.11149 -0.00043 0.00379 -0.00674 -0.00294 0.10856 D65 0.10598 0.00039 0.00415 -0.00187 0.00228 0.10826 D66 -2.97830 0.00023 0.01522 -0.00326 0.01195 -2.96634 D67 -0.04687 -0.00053 -0.00199 0.00099 -0.00099 -0.04785 D68 3.03458 -0.00036 -0.01360 0.00243 -0.01115 3.02342 D69 3.05381 -0.00373 -0.02355 -0.00051 -0.02400 3.02981 D70 -0.04765 -0.00009 -0.00382 0.00114 -0.00270 -0.05035 D71 0.09770 -0.00028 -0.00405 0.00137 -0.00267 0.09503 D72 -3.11106 -0.00005 0.00282 0.00303 0.00585 -3.10521 D73 -3.05500 -0.00033 -0.01157 -0.00010 -0.01167 -3.06667 D74 0.01943 -0.00011 -0.00471 0.00156 -0.00315 0.01628 D75 -0.00030 0.00031 0.00393 0.00845 0.01238 0.01208 D76 3.13129 0.00023 0.00415 0.00313 0.00727 3.13857 D77 -3.12668 0.00007 0.00339 0.00065 0.00405 -3.12263 D78 0.00491 -0.00001 0.00362 -0.00467 -0.00105 0.00386 D79 -3.05453 -0.00003 0.00301 -0.00495 -0.00195 -3.05647 D80 0.08751 -0.00006 0.00196 -0.00404 -0.00207 0.08543 D81 0.09758 0.00005 0.00274 0.00066 0.00340 0.10098 D82 -3.04357 0.00001 0.00169 0.00158 0.00327 -3.04030 D83 -3.13850 -0.00002 -0.00017 0.00060 0.00043 -3.13808 D84 0.00948 0.00001 0.00132 -0.00003 0.00129 0.01076 D85 0.00265 0.00001 0.00087 -0.00032 0.00055 0.00320 D86 -3.13256 0.00004 0.00236 -0.00095 0.00141 -3.13114 D87 3.13930 0.00001 -0.00016 -0.00074 -0.00089 3.13841 D88 -0.00087 -0.00000 -0.00074 -0.00018 -0.00092 -0.00179 D89 -0.00186 -0.00003 -0.00118 0.00016 -0.00102 -0.00288 D90 3.14115 -0.00003 -0.00176 0.00072 -0.00104 3.14011 D91 -0.00153 0.00001 0.00003 0.00022 0.00025 -0.00128 D92 -3.14076 0.00002 0.00052 -0.00017 0.00034 -3.14041 D93 3.13381 -0.00002 -0.00145 0.00084 -0.00061 3.13320 D94 -0.00542 -0.00002 -0.00097 0.00045 -0.00051 -0.00593 D95 -0.00040 -0.00001 -0.00065 0.00004 -0.00061 -0.00101 D96 -3.14141 0.00001 -0.00002 -0.00016 -0.00019 3.14159 D97 3.13884 -0.00002 -0.00112 0.00043 -0.00070 3.13814 D98 -0.00218 -0.00000 -0.00050 0.00022 -0.00027 -0.00245 D99 0.00117 -0.00000 0.00035 -0.00019 0.00015 0.00133 D100 3.14150 0.00002 0.00069 -0.00024 0.00045 -3.14124 D101 -3.14100 -0.00002 -0.00028 0.00001 -0.00027 -3.14127 D102 -0.00067 -0.00000 0.00006 -0.00004 0.00003 -0.00065 D103 -0.00003 0.00002 0.00057 0.00009 0.00067 0.00063 D104 3.14012 0.00003 0.00116 -0.00047 0.00069 3.14081 D105 -3.14035 0.00000 0.00023 0.00014 0.00037 -3.13998 D106 -0.00020 0.00001 0.00082 -0.00043 0.00039 0.00020 Item Value Threshold Converged? Maximum Force 0.010236 0.000002 NO RMS Force 0.001926 0.000001 NO Maximum Displacement 0.462624 0.000006 NO RMS Displacement 0.077868 0.000004 NO Predicted change in Energy=-2.585146D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.223018 5.326236 7.770504 2 9 0 -0.194379 7.326457 1.467486 3 9 0 3.067321 10.096711 4.814268 4 8 0 2.785090 5.878261 5.105058 5 1 0 1.838680 5.702027 5.081564 6 7 0 4.798001 6.314028 1.457137 7 7 0 4.806979 8.278677 2.573908 8 7 0 4.708784 7.240431 3.433144 9 7 0 1.929377 7.702072 8.774299 10 7 0 -0.165817 9.208930 15.906186 11 6 0 4.860485 7.669551 1.407755 12 6 0 4.691565 6.082572 2.748471 13 6 0 4.481343 7.472073 4.834391 14 6 0 2.992578 7.269226 5.190240 15 6 0 2.093125 8.043290 4.167876 16 6 0 1.296874 7.330263 3.273148 17 6 0 0.566171 8.025312 2.326732 18 6 0 0.542309 9.420077 2.297167 19 6 0 1.372579 10.093146 3.159125 20 6 0 2.152741 9.428625 4.053676 21 6 0 2.645463 7.800555 6.513069 22 6 0 2.259511 7.089418 7.634313 23 6 0 1.754220 5.491331 9.384807 24 6 0 1.654077 6.830620 9.755696 25 6 0 1.266520 7.321037 11.084378 26 6 0 1.070229 6.447564 12.157280 27 6 0 0.701555 6.929749 13.398817 28 6 0 0.524885 8.303824 13.583411 29 6 0 0.721414 9.186261 12.517334 30 6 0 1.089518 8.693693 11.280160 31 6 0 0.143957 8.805666 14.864876 32 1 0 4.955788 8.221804 0.488431 33 1 0 4.606180 5.125731 3.232194 34 1 0 1.279898 6.251879 3.252226 35 1 0 -0.169464 9.915600 1.646452 36 1 0 2.673327 8.873316 6.636526 37 1 0 1.567191 4.620214 9.989228 38 1 0 1.210319 5.383748 12.033295 39 1 0 0.551880 6.251818 14.225640 40 1 0 0.584138 10.247130 12.664504 41 1 0 1.243561 9.364899 10.448900 42 1 0 4.785595 8.488729 5.050491 43 1 0 5.068414 6.773452 5.426836 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.040790 0.000000 3 F 5.675351 5.432673 0.000000 4 O 2.779435 4.920003 4.237869 0.000000 5 H 2.742140 4.453500 4.571023 0.962965 0.000000 6 N 6.889475 5.094014 5.345490 4.189156 4.718961 7 N 6.511403 5.210035 3.369105 4.031966 4.662431 8 N 5.353117 5.283201 3.572148 2.889879 3.649859 9 N 2.595848 7.618460 4.765612 4.185913 4.200559 10 N 9.325833 14.560926 11.587579 11.681848 11.553736 11 C 7.275433 5.066846 4.550920 4.602829 5.147750 12 C 5.646821 5.201982 4.797812 3.038074 3.705009 13 C 4.280818 5.763647 2.981373 2.343239 3.190270 14 C 3.320421 4.900904 2.853351 1.408933 1.949206 15 C 4.514220 3.610904 2.362925 2.458552 2.526081 16 C 5.009998 2.341850 3.628053 2.771099 2.493005 17 C 6.298000 1.343554 4.090755 4.153616 3.821784 18 C 7.038589 2.369456 3.628955 5.045669 4.822586 19 C 6.686665 3.601606 2.368894 4.852535 4.816113 20 C 5.536185 4.076329 1.364292 3.756375 3.878495 21 C 2.807464 5.809248 2.887251 2.386882 2.665318 22 C 1.768810 6.641349 4.201074 2.853115 2.935725 23 C 1.689083 8.357553 6.619939 4.419125 4.309226 24 C 2.554966 8.506296 6.089525 4.880022 4.811996 25 C 3.984455 9.727223 7.089537 6.335608 6.243584 26 C 4.672270 10.800156 8.439460 7.280020 7.156263 27 C 6.046818 11.971496 9.450978 8.615868 8.483929 28 C 6.748301 12.176543 9.304638 9.103535 8.987591 29 C 6.299762 11.242628 8.103668 8.375170 8.287270 30 C 4.994224 9.990310 6.905645 6.995249 6.923431 31 C 8.170620 13.483047 10.546448 10.526126 10.402780 32 H 8.299454 5.318309 5.078824 5.614033 6.096107 33 H 5.129905 5.568011 5.438905 2.718509 3.378068 34 H 4.707561 2.552157 4.518582 2.416232 1.990239 35 H 8.018120 2.595441 4.532618 6.082060 5.795415 36 H 3.751061 6.110277 2.229922 3.365745 3.629272 37 H 2.418949 9.113011 7.682618 5.188553 5.032811 38 H 4.381809 10.834371 8.819004 7.122143 6.987324 39 H 6.731878 12.825063 10.473040 9.397435 9.250526 40 H 7.131084 11.597829 8.234988 9.004246 8.929323 41 H 4.944081 9.321411 5.967473 6.564267 6.525265 42 H 4.895572 6.244111 2.365137 3.289307 4.055980 43 H 3.960239 6.609028 3.927298 2.473556 3.420285 6 7 8 9 10 6 N 0.000000 7 N 2.259890 0.000000 8 N 2.184213 1.351253 0.000000 9 N 7.981010 6.859877 6.038721 0.000000 10 N 15.549757 14.259864 13.535638 7.584476 0.000000 11 C 1.357860 1.316742 2.075899 7.928330 15.421994 12 C 1.316223 2.206053 1.345255 6.823713 14.369890 13 C 3.584297 2.422072 1.438361 4.699819 12.132494 14 C 4.255351 3.340095 2.456334 3.763407 11.338845 15 C 4.201763 3.156128 2.833035 4.621945 12.010390 16 C 4.072900 3.702602 3.416840 5.549862 12.855447 17 C 4.646834 4.255553 4.359063 6.598025 13.650580 18 C 5.335176 4.423436 4.837439 6.843152 13.629065 19 C 5.376989 3.928088 4.398106 6.128412 12.869967 20 C 4.841501 3.249165 3.421492 5.031417 12.079154 21 C 5.692594 4.518599 3.749263 2.373950 9.905426 22 C 6.723292 5.788923 4.865343 1.335628 8.876848 23 C 8.531669 7.967244 6.871033 2.300169 7.748256 24 C 8.889162 7.975948 7.033765 1.341029 6.840826 25 C 10.303844 9.267148 8.390296 2.433317 5.372668 26 C 11.331689 10.447837 9.485688 3.708974 4.817390 27 C 12.639766 11.655590 10.745652 4.846669 3.497699 28 C 13.010200 11.812964 11.030128 5.046014 2.586807 29 C 12.132446 10.788293 10.109792 4.203844 3.503143 30 C 10.766031 9.475790 8.762803 2.822767 4.820939 31 C 14.409574 13.156344 12.408549 6.442109 1.158840 32 H 2.145437 2.091553 3.113751 8.836566 16.276131 33 H 2.144684 3.227186 2.126703 6.672161 14.144771 34 H 3.950096 4.124115 3.573125 5.746144 13.075050 35 H 6.138638 5.320213 5.843467 7.753131 14.277234 36 H 6.155507 4.627195 4.131714 2.548597 9.700514 37 H 9.279208 8.880740 7.727702 3.332429 7.685703 38 H 11.206783 10.525995 9.468322 4.063585 5.614718 39 H 13.456154 12.568886 11.607548 5.806707 3.476182 40 H 12.602817 11.114285 10.548505 4.839492 3.485512 41 H 10.138720 8.711678 8.108142 2.457565 5.638497 42 H 4.200198 2.485567 2.044494 4.758525 11.953296 43 H 4.005334 3.236240 2.078992 4.682030 11.964344 11 12 13 14 15 11 C 0.000000 12 C 2.084360 0.000000 13 C 3.453199 2.515148 0.000000 14 C 4.237514 3.202646 1.544084 0.000000 15 C 3.926351 3.551200 2.544428 1.566339 0.000000 16 C 4.036599 3.654578 3.549427 2.560152 1.393902 17 C 4.405930 4.579408 4.682200 3.828680 2.392012 18 C 4.743632 5.344057 5.074269 4.358881 2.792870 19 C 4.594192 5.221974 4.397834 3.837231 2.395552 20 C 4.174580 4.398324 3.140063 2.580718 1.391311 21 C 5.566661 4.616297 2.509245 1.467200 2.421554 22 C 6.772861 5.549782 3.594791 2.557970 3.599131 23 C 8.833283 7.281382 5.662757 4.721106 5.817536 24 C 8.981814 7.673794 5.711754 4.777798 5.734725 25 C 10.328363 9.096817 7.029953 6.141891 7.003066 26 C 11.463489 10.088260 8.143096 7.273940 8.211166 27 C 12.713362 11.404725 9.377115 8.529055 9.401421 28 C 12.940105 11.819099 9.637982 8.809382 9.548798 29 C 11.952199 10.992073 8.723710 7.906929 8.538233 30 C 10.617601 9.621976 7.385443 6.537421 7.212131 31 C 14.304911 13.225099 11.009178 10.201660 10.899829 32 H 1.076673 3.123125 4.435603 5.183494 4.665300 33 H 3.140743 1.075557 2.843931 3.321480 3.962714 34 H 4.269950 3.452811 3.773774 2.779238 2.170001 35 H 5.513810 6.287778 6.145224 5.436932 3.870714 36 H 5.794201 5.194084 2.912060 2.183293 2.668297 37 H 9.684313 8.020521 6.572497 5.663858 6.773640 38 H 11.465195 9.940593 8.178319 7.318393 8.349690 39 H 13.596772 12.202092 10.253060 9.414382 10.331671 40 H 12.314441 11.512698 9.176045 8.398400 8.906551 41 H 9.884263 9.053121 6.751942 5.924898 6.474540 42 H 3.734459 3.331325 1.082985 2.172930 2.868243 43 H 4.123013 2.791589 1.087987 2.147293 3.471285 16 17 18 19 20 16 C 0.000000 17 C 1.383012 0.000000 18 C 2.426774 1.395282 0.000000 19 C 2.766271 2.370466 1.373078 0.000000 20 C 2.396843 2.732916 2.383042 1.360317 0.000000 21 C 3.540756 4.679678 4.981960 4.257363 2.990317 22 C 4.472632 5.649223 6.071728 5.462265 4.278347 23 C 6.398688 7.592690 8.193803 7.751224 6.639432 24 C 6.511580 7.602653 7.973140 7.364650 6.285803 25 C 7.811295 8.813788 9.063417 8.396754 7.393111 26 C 8.930752 9.969105 10.311952 9.713315 8.702124 27 C 10.151059 11.126979 11.378652 10.738186 9.781716 28 C 10.384860 11.260199 11.341323 10.610654 9.732981 29 C 9.446209 10.257693 10.224410 9.424570 8.587254 30 C 8.124911 8.993581 9.028911 8.245593 7.341161 31 C 11.741984 12.569497 12.589022 11.840258 11.013869 32 H 4.683711 4.763055 4.917945 4.844989 4.693023 33 H 3.976574 5.054612 5.985878 5.927624 5.020866 34 H 1.078720 2.123913 3.390229 3.843512 3.390559 35 H 3.388253 2.139423 1.084248 2.167394 3.380016 36 H 3.948158 4.871708 4.865205 3.907973 2.692674 37 H 7.247287 8.444559 9.124520 8.754494 7.661231 38 H 8.974218 10.080186 10.560794 10.047668 8.995749 39 H 11.030645 12.030357 12.342059 11.742959 10.776071 40 H 9.859700 10.573852 10.400358 9.539265 8.790724 41 H 7.458821 8.259719 8.182025 7.327196 6.459842 42 H 4.083156 5.043525 5.143313 4.219016 2.967989 43 H 4.378690 5.607851 6.106151 5.460959 4.175723 21 22 23 24 25 21 C 0.000000 22 C 1.382702 0.000000 23 C 3.791268 2.423516 0.000000 24 C 3.526791 2.221214 1.393299 0.000000 25 C 4.798780 3.597587 2.544449 1.468368 0.000000 26 C 6.014073 4.720551 3.011450 2.501043 1.397356 27 C 7.207677 5.973460 4.391973 3.766889 2.414315 28 C 7.398640 6.314703 5.200928 4.254034 2.785867 29 C 6.455490 5.532304 4.952971 3.747739 2.414449 30 C 5.093508 4.151480 3.780121 2.472601 1.397800 31 C 8.776130 7.726714 6.603704 5.681987 4.213838 32 H 6.466167 7.721130 9.841292 9.935739 11.255940 33 H 4.665108 5.361117 6.791317 7.360546 8.810761 34 H 3.859567 4.567691 6.197739 6.539883 7.904802 35 H 6.006761 7.052780 9.119038 8.865791 9.892839 36 H 1.080201 2.085453 4.453720 3.865319 4.916509 37 H 4.833314 3.481652 1.076638 2.224406 2.929881 38 H 6.194634 4.833338 2.705899 2.734560 2.157937 39 H 8.140358 6.860260 5.045555 4.640070 3.394328 40 H 6.933610 6.170968 5.894331 4.612860 3.394770 41 H 4.461308 3.759238 4.049394 2.659252 2.140498 42 H 2.681955 3.874959 6.079467 5.890219 7.082033 43 H 2.847023 3.586465 5.319140 5.513620 6.838278 26 27 28 29 30 26 C 0.000000 27 C 1.381968 0.000000 28 C 2.403529 1.397630 0.000000 29 C 2.784201 2.422654 1.397798 0.000000 30 C 2.411391 2.784011 2.403283 1.381565 0.000000 31 C 3.708058 2.445262 1.427972 2.447297 3.709017 32 H 12.426084 13.654522 13.824548 12.788847 11.473106 33 H 9.690581 11.039058 11.571730 10.853255 9.479822 34 H 8.909671 10.185642 10.560014 9.734718 8.393237 35 H 11.137398 12.156976 12.065277 10.931682 9.792161 36 H 6.239625 7.307114 7.293787 6.204176 4.909588 37 H 2.878650 4.208156 5.251051 5.287291 4.299757 38 H 1.080139 2.124526 3.376318 3.864250 3.396695 39 H 2.141288 1.079643 2.150330 3.399707 3.863633 40 H 3.863971 3.399709 2.150428 1.079790 2.141258 41 H 3.385181 3.863384 3.386374 2.140787 1.079463 42 H 8.275069 9.423606 9.539317 8.529822 7.246501 43 H 7.835214 9.091005 9.461259 8.659863 7.333509 31 32 33 34 35 31 C 0.000000 32 H 15.171578 0.000000 33 H 12.991252 4.151642 0.000000 34 H 11.944280 5.003132 3.511803 0.000000 35 H 13.268644 5.520703 6.947244 4.254646 0.000000 36 H 8.608601 6.590385 5.419391 4.501895 5.836836 37 H 6.581454 10.710705 7.426204 6.937728 10.032896 38 H 4.567767 12.464630 9.437045 8.824152 11.416128 39 H 2.664050 14.559745 11.771205 10.997537 13.121723 40 H 2.667061 13.094657 11.461851 10.248760 11.048769 41 H 4.585053 10.691036 9.019900 7.841194 8.932133 42 H 10.861280 4.573030 3.827290 4.530691 6.178677 43 H 10.837747 5.147646 2.783002 4.399298 7.183298 36 37 38 39 40 36 H 0.000000 37 H 5.527478 0.000000 38 H 6.591099 2.211007 0.000000 39 H 8.304663 4.651900 2.448155 0.000000 40 H 6.525994 6.307589 4.943988 4.289605 0.000000 41 H 4.101229 4.777873 4.284971 4.943021 2.474282 42 H 2.669287 7.050862 8.437005 10.349467 8.872284 43 H 3.407231 6.140881 7.775698 9.904047 9.195598 41 42 43 41 H 0.000000 42 H 6.515865 0.000000 43 H 6.823946 1.778707 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3385601 0.0583499 0.0557555 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2824.3662953009 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2824.3309976498 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-47478.chk" B after Tr= 0.048535 -0.025914 0.016953 Rot= 0.999998 0.000495 -0.000106 -0.001835 Ang= 0.22 deg. B after Tr= 0.016424 -0.019980 0.011168 Rot= 1.000000 0.000601 -0.000315 -0.000550 Ang= 0.10 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36393867. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 554. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2144 437. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 554. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3228 371. Error on total polarization charges = 0.00602 SCF Done: E(RPW6B95D3) = -1756.79203791 A.U. after 13 cycles NFock= 13 Conv=0.81D-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 -0.000301480 -0.000264681 -0.000252984 2 9 0.000136532 0.000395026 0.000344911 3 9 0.000256420 -0.001228855 0.000387014 4 8 0.001899672 -0.000477723 -0.000762984 5 1 -0.001644190 0.000065088 -0.000227235 6 7 -0.000252626 0.000376435 0.000445022 7 7 -0.000226344 -0.000338741 -0.000043426 8 7 0.000381606 0.000004077 0.000872326 9 7 -0.000180514 -0.000374281 0.000359188 10 7 0.000089559 -0.000001993 -0.000276159 11 6 0.000248718 -0.000414129 -0.000241630 12 6 0.000257313 0.000333560 -0.000516917 13 6 -0.000548417 0.000447683 -0.000935739 14 6 -0.000006838 0.000640680 -0.000390373 15 6 0.000320695 0.000228598 0.000820258 16 6 -0.000327113 0.000147302 0.000234815 17 6 -0.000189983 -0.000069032 -0.000473828 18 6 0.000282092 -0.000227530 0.000015445 19 6 -0.000416052 -0.000630276 -0.000182194 20 6 0.000470733 -0.000022216 0.000354911 21 6 -0.000029900 0.000343273 0.000158291 22 6 0.000367101 0.000401908 -0.000208178 23 6 0.000236800 0.000240541 0.000588354 24 6 -0.000327219 0.000044305 -0.000139553 25 6 0.000051067 -0.000208457 -0.000129032 26 6 -0.000065809 0.000616132 -0.000017352 27 6 0.000073051 0.000351482 -0.000421824 28 6 -0.000071797 0.000226549 0.000228777 29 6 0.000075302 -0.000675463 -0.000017719 30 6 0.000025351 -0.000206229 0.000049395 31 6 -0.000154216 -0.000058485 0.000511474 32 1 0.000005958 0.000103615 -0.000239239 33 1 -0.000199620 -0.000405519 0.000175751 34 1 0.000046124 -0.000169038 -0.000341981 35 1 -0.000132763 0.000074957 -0.000088817 36 1 -0.000034410 0.000408687 -0.000197972 37 1 -0.000046884 -0.000103429 0.000283541 38 1 0.000092481 -0.000338636 -0.000129309 39 1 -0.000061873 -0.000059308 0.000290638 40 1 -0.000058313 0.000219982 0.000152328 41 1 0.000085661 0.000025225 -0.000285252 42 1 -0.000100862 0.000799935 -0.000041041 43 1 -0.000025017 -0.000221017 0.000288296 ------------------------------------------------------------------- Cartesian Forces: Max 0.001899672 RMS 0.000403640 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002764245 RMS 0.000429726 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= -3.30D-05 DEPred=-2.59D-04 R= 1.28D-01 Trust test= 1.28D-01 RLast= 1.56D-01 DXMaxT set to 1.50D-01 ITU= 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00335 0.00979 0.01180 0.01195 0.01217 Eigenvalues --- 0.01464 0.01550 0.01623 0.01672 0.01708 Eigenvalues --- 0.01716 0.01777 0.01841 0.01875 0.01994 Eigenvalues --- 0.02087 0.02122 0.02123 0.02134 0.02184 Eigenvalues --- 0.02192 0.02225 0.02226 0.02230 0.02255 Eigenvalues --- 0.02256 0.02259 0.02266 0.02284 0.02288 Eigenvalues --- 0.02337 0.02359 0.02496 0.02508 0.02553 Eigenvalues --- 0.02584 0.03421 0.04596 0.05518 0.06707 Eigenvalues --- 0.06875 0.07915 0.09281 0.11536 0.12717 Eigenvalues --- 0.15974 0.15979 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16003 0.16020 0.16163 Eigenvalues --- 0.16416 0.17179 0.19832 0.22004 0.22082 Eigenvalues --- 0.22187 0.22983 0.23460 0.23565 0.23686 Eigenvalues --- 0.23785 0.24081 0.24527 0.24880 0.24950 Eigenvalues --- 0.24957 0.24995 0.24998 0.25000 0.25298 Eigenvalues --- 0.26508 0.27218 0.27995 0.28452 0.34727 Eigenvalues --- 0.34907 0.35447 0.35455 0.35649 0.35798 Eigenvalues --- 0.35875 0.35899 0.35952 0.35982 0.36026 Eigenvalues --- 0.36246 0.36312 0.36333 0.36791 0.39798 Eigenvalues --- 0.40179 0.41288 0.42156 0.42499 0.42923 Eigenvalues --- 0.44306 0.44752 0.45275 0.46077 0.46214 Eigenvalues --- 0.46858 0.47285 0.47319 0.47686 0.48818 Eigenvalues --- 0.48914 0.50638 0.52203 0.52404 0.52924 Eigenvalues --- 0.54212 0.54399 0.55363 0.56394 0.57497 Eigenvalues --- 0.60422 0.63887 1.28792 RFO step: Lambda=-8.71873098D-05 EMin= 3.35133088D-03 Quartic linear search produced a step of -0.44270. Iteration 1 RMS(Cart)= 0.03880460 RMS(Int)= 0.00047089 Iteration 2 RMS(Cart)= 0.00101778 RMS(Int)= 0.00000289 Iteration 3 RMS(Cart)= 0.00000053 RMS(Int)= 0.00000288 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34257 0.00043 0.00233 -0.00229 0.00004 3.34261 R2 3.19190 0.00062 0.00317 -0.00295 0.00022 3.19213 R3 2.53895 -0.00050 -0.00205 0.00210 0.00005 2.53900 R4 2.57814 -0.00021 -0.00356 0.00445 0.00089 2.57903 R5 1.81974 0.00161 0.00165 -0.00027 0.00138 1.82112 R6 2.66250 0.00043 0.00234 -0.00278 -0.00045 2.66205 R7 2.56598 -0.00038 -0.00002 -0.00041 -0.00043 2.56555 R8 2.48730 -0.00027 -0.00061 0.00016 -0.00045 2.48685 R9 2.55350 0.00001 0.00100 -0.00155 -0.00056 2.55294 R10 2.48828 0.00023 -0.00025 0.00049 0.00025 2.48853 R11 2.54216 0.00011 0.00060 -0.00036 0.00024 2.54240 R12 2.71811 -0.00035 -0.00080 0.00046 -0.00033 2.71777 R13 2.52397 0.00030 -0.00126 0.00195 0.00069 2.52466 R14 2.53418 -0.00009 0.00124 -0.00168 -0.00045 2.53373 R15 2.18989 -0.00027 -0.00009 -0.00002 -0.00011 2.18978 R16 2.03462 0.00026 0.00036 -0.00010 0.00026 2.03488 R17 2.03251 0.00046 0.00050 0.00005 0.00055 2.03306 R18 2.91790 -0.00030 -0.00094 0.00085 -0.00009 2.91780 R19 2.04654 0.00071 0.00079 -0.00006 0.00072 2.04727 R20 2.05600 0.00029 0.00047 0.00002 0.00049 2.05649 R21 2.95995 -0.00169 -0.00046 -0.00247 -0.00293 2.95702 R22 2.77261 0.00076 0.00005 0.00097 0.00102 2.77363 R23 2.63409 0.00031 -0.00008 0.00060 0.00052 2.63462 R24 2.62920 -0.00183 -0.00035 -0.00143 -0.00178 2.62741 R25 2.61351 0.00020 0.00036 -0.00024 0.00013 2.61364 R26 2.03848 0.00017 0.00035 -0.00015 0.00020 2.03869 R27 2.63670 -0.00022 0.00125 -0.00208 -0.00083 2.63587 R28 2.59474 -0.00009 -0.00291 0.00359 0.00068 2.59543 R29 2.04893 0.00017 0.00003 0.00027 0.00030 2.04923 R30 2.57063 0.00002 -0.00149 0.00195 0.00045 2.57108 R31 2.61293 0.00062 0.00113 -0.00082 0.00031 2.61324 R32 2.04128 0.00038 0.00028 0.00015 0.00043 2.04171 R33 2.63295 -0.00029 -0.00214 0.00240 0.00026 2.63321 R34 2.03455 0.00025 0.00021 0.00018 0.00039 2.03494 R35 2.77481 -0.00010 -0.00003 -0.00011 -0.00014 2.77467 R36 2.64062 -0.00020 -0.00011 -0.00013 -0.00024 2.64038 R37 2.64146 -0.00023 0.00011 -0.00053 -0.00042 2.64104 R38 2.61154 0.00016 -0.00025 0.00061 0.00037 2.61191 R39 2.04117 0.00036 0.00052 -0.00002 0.00049 2.04166 R40 2.64114 -0.00019 0.00012 -0.00046 -0.00034 2.64080 R41 2.04023 0.00027 0.00038 -0.00001 0.00037 2.04060 R42 2.64145 -0.00010 -0.00003 -0.00012 -0.00015 2.64130 R43 2.69848 0.00021 -0.00011 0.00049 0.00039 2.69886 R44 2.61078 0.00028 -0.00007 0.00053 0.00046 2.61124 R45 2.04051 0.00024 0.00040 -0.00009 0.00031 2.04082 R46 2.03989 0.00025 0.00024 0.00015 0.00040 2.04028 A1 1.55268 0.00019 -0.00057 0.00127 0.00070 1.55338 A2 1.90380 -0.00065 -0.00281 0.00102 -0.00179 1.90201 A3 1.78743 0.00023 0.00138 -0.00223 -0.00085 1.78658 A4 1.78305 0.00017 0.00152 -0.00238 -0.00087 1.78218 A5 1.91625 -0.00027 -0.00131 0.00151 0.00020 1.91644 A6 2.10276 0.00064 0.00006 0.00040 0.00047 2.10323 A7 2.25546 -0.00038 0.00060 -0.00132 -0.00070 2.25475 A8 1.95766 0.00049 0.00033 0.00071 0.00105 1.95871 A9 2.01277 -0.00022 -0.00159 0.00270 0.00111 2.01388 A10 2.14977 0.00008 0.00061 -0.00120 -0.00060 2.14918 A11 2.12060 0.00014 0.00099 -0.00149 -0.00050 2.12010 A12 1.92511 0.00009 -0.00000 0.00042 0.00042 1.92552 A13 2.21943 -0.00006 0.00009 -0.00071 -0.00061 2.21881 A14 2.13864 -0.00002 -0.00009 0.00029 0.00021 2.13885 A15 1.93458 0.00022 0.00028 0.00031 0.00058 1.93517 A16 1.87670 0.00023 0.00126 -0.00019 0.00107 1.87776 A17 1.91957 -0.00023 -0.00028 -0.00122 -0.00149 1.91808 A18 1.92646 -0.00015 -0.00006 0.00012 0.00007 1.92653 A19 1.88642 -0.00024 -0.00114 -0.00006 -0.00119 1.88523 A20 1.92042 0.00017 -0.00006 0.00104 0.00098 1.92141 A21 1.83149 -0.00012 -0.00011 0.00098 0.00087 1.83237 A22 1.94320 0.00009 -0.00110 0.00194 0.00083 1.94404 A23 1.95755 0.00073 0.00175 0.00088 0.00263 1.96019 A24 1.91593 -0.00003 -0.00182 0.00084 -0.00098 1.91495 A25 1.96960 -0.00010 0.00182 -0.00267 -0.00086 1.96874 A26 1.84800 -0.00056 -0.00063 -0.00185 -0.00249 1.84551 A27 2.08771 0.00221 0.00165 0.00192 0.00357 2.09129 A28 2.11886 -0.00276 -0.00399 0.00022 -0.00377 2.11509 A29 2.07274 0.00055 0.00203 -0.00186 0.00017 2.07291 A30 2.07600 -0.00043 0.00096 -0.00184 -0.00087 2.07513 A31 2.13272 0.00045 -0.00062 0.00199 0.00138 2.13409 A32 2.07238 -0.00003 -0.00065 0.00003 -0.00061 2.07177 A33 2.06611 0.00024 0.00101 -0.00083 0.00017 2.06629 A34 2.09062 -0.00014 0.00027 -0.00088 -0.00062 2.09001 A35 2.12458 -0.00010 -0.00125 0.00155 0.00030 2.12488 A36 2.05597 -0.00003 -0.00363 0.00468 0.00106 2.05703 A37 2.07236 0.00001 0.00204 -0.00273 -0.00069 2.07166 A38 2.15277 0.00001 0.00148 -0.00195 -0.00047 2.15230 A39 2.11782 0.00002 0.00819 -0.01032 -0.00214 2.11568 A40 2.06072 -0.00166 0.00136 -0.00458 -0.00322 2.05750 A41 2.10815 0.00168 0.00510 -0.00347 0.00163 2.10978 A42 2.11275 -0.00001 -0.00652 0.00810 0.00157 2.11432 A43 2.22800 0.00102 0.00149 -0.00022 0.00127 2.22927 A44 2.04495 -0.00073 -0.00016 -0.00135 -0.00151 2.04344 A45 2.01008 -0.00028 -0.00134 0.00156 0.00022 2.01030 A46 1.96755 -0.00058 -0.00021 -0.00097 -0.00117 1.96637 A47 2.19059 0.00073 0.00043 0.00059 0.00102 2.19161 A48 2.12375 -0.00015 -0.00023 0.00046 0.00023 2.12398 A49 1.94799 -0.00016 -0.00033 -0.00000 -0.00033 1.94766 A50 2.10096 0.00025 0.00053 0.00015 0.00069 2.10165 A51 2.23422 -0.00009 -0.00023 -0.00014 -0.00037 2.23385 A52 1.99883 0.00006 0.00079 -0.00102 -0.00023 1.99860 A53 2.09365 -0.00001 -0.00107 0.00130 0.00023 2.09388 A54 2.19061 -0.00004 0.00030 -0.00028 0.00002 2.19063 A55 2.12125 0.00020 0.00036 0.00025 0.00061 2.12185 A56 2.08076 -0.00003 0.00022 -0.00048 -0.00026 2.08050 A57 2.08118 -0.00017 -0.00058 0.00023 -0.00035 2.08083 A58 2.10500 0.00014 0.00040 -0.00015 0.00025 2.10525 A59 2.10516 -0.00017 -0.00062 0.00022 -0.00040 2.10475 A60 2.07300 0.00003 0.00022 -0.00007 0.00015 2.07316 A61 2.08910 0.00016 0.00042 -0.00010 0.00031 2.08941 A62 2.10122 0.00006 0.00017 0.00017 0.00034 2.10157 A63 2.09286 -0.00022 -0.00059 -0.00007 -0.00066 2.09220 A64 2.09689 -0.00037 -0.00096 0.00023 -0.00073 2.09616 A65 2.09181 0.00009 0.00031 -0.00009 0.00023 2.09204 A66 2.09448 0.00027 0.00065 -0.00015 0.00050 2.09498 A67 2.08904 0.00025 0.00070 -0.00015 0.00055 2.08959 A68 2.09257 -0.00025 -0.00073 0.00003 -0.00069 2.09188 A69 2.10158 -0.00000 0.00003 0.00012 0.00015 2.10172 A70 2.10515 -0.00002 0.00002 -0.00005 -0.00003 2.10512 A71 2.07680 -0.00016 -0.00072 0.00025 -0.00048 2.07632 A72 2.10124 0.00018 0.00070 -0.00020 0.00051 2.10175 A73 3.13795 0.00021 0.00148 0.00344 0.00493 3.14288 A74 3.14091 0.00003 0.00025 0.00043 0.00068 3.14159 D1 0.00138 -0.00020 -0.00366 0.00062 -0.00303 -0.00165 D2 3.08887 -0.00016 -0.00378 0.00230 -0.00149 3.08738 D3 -0.00727 0.00020 0.00382 -0.00088 0.00294 -0.00432 D4 3.12804 0.00008 0.00071 0.00092 0.00163 3.12967 D5 -2.87872 0.00021 0.00117 0.00265 0.00381 -2.87490 D6 -0.80712 0.00015 -0.00163 0.00523 0.00359 -0.80353 D7 1.26015 -0.00001 -0.00202 0.00477 0.00275 1.26291 D8 0.00596 -0.00015 -0.00124 -0.00070 -0.00195 0.00402 D9 3.13858 0.00001 -0.00037 0.00100 0.00063 3.13922 D10 -0.01430 0.00009 0.00043 0.00067 0.00109 -0.01320 D11 3.13256 -0.00006 -0.00095 -0.00036 -0.00132 3.13124 D12 -0.01340 -0.00007 -0.00111 0.00001 -0.00110 -0.01450 D13 -3.02602 0.00004 0.00341 -0.00421 -0.00079 -3.02681 D14 0.00457 0.00014 0.00148 0.00043 0.00192 0.00649 D15 -3.12821 -0.00002 0.00063 -0.00124 -0.00061 -3.12882 D16 0.01839 -0.00002 0.00042 -0.00042 -0.00000 0.01839 D17 -3.12817 0.00012 0.00172 0.00055 0.00227 -3.12590 D18 3.01640 -0.00004 -0.00469 0.00447 -0.00023 3.01617 D19 -0.13017 0.00010 -0.00339 0.00544 0.00205 -0.12812 D20 1.74182 0.00013 -0.00327 0.00549 0.00223 1.74404 D21 -0.36530 0.00003 -0.00416 0.00528 0.00113 -0.36417 D22 -2.45632 -0.00018 -0.00468 0.00484 0.00015 -2.45617 D23 -1.24291 0.00023 0.00241 0.00010 0.00251 -1.24040 D24 2.93316 0.00013 0.00152 -0.00011 0.00140 2.93457 D25 0.84214 -0.00008 0.00100 -0.00056 0.00043 0.84257 D26 0.00515 0.00014 0.00242 -0.00017 0.00225 0.00741 D27 -3.08469 0.00007 0.00252 -0.00177 0.00075 -3.08394 D28 -0.01101 0.00001 0.00055 -0.00052 0.00003 -0.01098 D29 -3.13842 -0.00009 -0.00169 0.00010 -0.00159 -3.14001 D30 1.24815 -0.00074 -0.02249 -0.02795 -0.05044 1.19771 D31 -0.84174 -0.00077 -0.02019 -0.03122 -0.05141 -0.89315 D32 -2.89851 0.00002 -0.01934 -0.02777 -0.04711 -2.94562 D33 -2.95767 -0.00041 -0.02078 -0.02792 -0.04870 -3.00637 D34 1.23563 -0.00044 -0.01849 -0.03118 -0.04967 1.18596 D35 -0.82115 0.00035 -0.01763 -0.02774 -0.04537 -0.86652 D36 -0.85668 -0.00044 -0.02159 -0.02661 -0.04820 -0.90488 D37 -2.94656 -0.00046 -0.01930 -0.02987 -0.04917 -2.99574 D38 1.27985 0.00032 -0.01844 -0.02643 -0.04487 1.23498 D39 -0.07027 0.00025 0.00818 -0.00318 0.00500 -0.06527 D40 -3.11611 0.00028 0.01171 -0.00649 0.00522 -3.11089 D41 1.95001 0.00014 0.00630 -0.00033 0.00596 1.95597 D42 -1.09583 0.00016 0.00983 -0.00365 0.00618 -1.08965 D43 -2.20222 -0.00034 0.00709 -0.00419 0.00290 -2.19932 D44 1.03513 -0.00031 0.01062 -0.00751 0.00311 1.03824 D45 0.09007 0.00008 0.00382 -0.00387 -0.00005 0.09002 D46 -3.03107 0.00007 0.00384 -0.00281 0.00103 -3.03005 D47 -1.97413 -0.00021 0.00148 -0.00390 -0.00242 -1.97655 D48 1.18791 -0.00021 0.00149 -0.00284 -0.00135 1.18657 D49 2.21281 0.00025 0.00308 -0.00219 0.00089 2.21370 D50 -0.90833 0.00025 0.00309 -0.00113 0.00196 -0.90637 D51 -3.07838 0.00019 0.00242 -0.00115 0.00126 -3.07712 D52 -0.00704 0.00004 -0.00239 0.00190 -0.00049 -0.00753 D53 -0.03001 -0.00002 -0.00137 0.00218 0.00083 -0.02919 D54 3.04133 -0.00017 -0.00618 0.00524 -0.00093 3.04040 D55 0.05465 0.00004 -0.00089 0.00041 -0.00048 0.05418 D56 3.13644 0.00007 -0.00174 0.00112 -0.00062 3.13581 D57 -2.99199 -0.00003 0.00263 -0.00308 -0.00045 -2.99243 D58 0.08980 0.00000 0.00177 -0.00237 -0.00059 0.08920 D59 3.13821 0.00005 -0.00097 0.00343 0.00246 3.14067 D60 -0.06918 0.00002 -0.00046 0.00046 0.00000 -0.06918 D61 0.06441 0.00018 0.00368 0.00040 0.00407 0.06848 D62 3.14021 0.00015 0.00418 -0.00257 0.00161 -3.14137 D63 -3.10002 -0.00005 0.00173 -0.00512 -0.00339 -3.10341 D64 0.10856 -0.00001 0.00331 -0.00504 -0.00173 0.10682 D65 0.10826 -0.00004 0.00119 -0.00211 -0.00092 0.10734 D66 -2.96634 0.00001 0.00277 -0.00204 0.00073 -2.96561 D67 -0.04785 0.00000 -0.00062 0.00174 0.00112 -0.04673 D68 3.02342 -0.00004 -0.00227 0.00164 -0.00062 3.02280 D69 3.02981 -0.00007 -0.00186 0.00115 -0.00071 3.02910 D70 -0.05035 0.00001 -0.00083 0.00044 -0.00039 -0.05074 D71 0.09503 -0.00005 -0.00096 0.00015 -0.00081 0.09422 D72 -3.10521 -0.00002 -0.00110 0.00192 0.00082 -3.10438 D73 -3.06667 -0.00006 -0.00097 -0.00092 -0.00188 -3.06855 D74 0.01628 -0.00002 -0.00110 0.00085 -0.00025 0.01603 D75 0.01208 -0.00017 -0.00340 0.00100 -0.00240 0.00968 D76 3.13857 -0.00006 -0.00102 0.00036 -0.00067 3.13790 D77 -3.12263 -0.00004 0.00000 -0.00097 -0.00096 -3.12359 D78 0.00386 0.00006 0.00238 -0.00161 0.00077 0.00463 D79 -3.05647 0.00006 0.00246 -0.00202 0.00044 -3.05604 D80 0.08543 0.00003 0.00196 -0.00203 -0.00007 0.08537 D81 0.10098 -0.00005 -0.00005 -0.00132 -0.00138 0.09960 D82 -3.04030 -0.00008 -0.00055 -0.00133 -0.00188 -3.04218 D83 -3.13808 -0.00002 -0.00028 -0.00004 -0.00032 -3.13839 D84 0.01076 -0.00001 0.00013 -0.00025 -0.00012 0.01064 D85 0.00320 0.00001 0.00022 -0.00003 0.00019 0.00339 D86 -3.13114 0.00002 0.00063 -0.00025 0.00038 -3.13076 D87 3.13841 0.00002 0.00031 -0.00005 0.00027 3.13867 D88 -0.00179 0.00001 0.00001 0.00017 0.00018 -0.00161 D89 -0.00288 -0.00001 -0.00017 -0.00005 -0.00023 -0.00310 D90 3.14011 -0.00002 -0.00047 0.00016 -0.00031 3.13980 D91 -0.00128 -0.00000 -0.00009 0.00007 -0.00002 -0.00130 D92 -3.14041 0.00001 0.00012 -0.00003 0.00009 -3.14032 D93 3.13320 -0.00002 -0.00050 0.00029 -0.00021 3.13299 D94 -0.00593 -0.00001 -0.00028 0.00019 -0.00010 -0.00603 D95 -0.00101 -0.00000 -0.00007 -0.00003 -0.00011 -0.00111 D96 3.14159 0.00001 0.00007 0.00003 0.00010 -3.14150 D97 3.13814 -0.00001 -0.00029 0.00007 -0.00022 3.13792 D98 -0.00245 -0.00000 -0.00014 0.00013 -0.00001 -0.00246 D99 0.00133 0.00000 0.00012 -0.00005 0.00007 0.00139 D100 -3.14124 0.00001 0.00017 0.00001 0.00018 -3.14106 D101 -3.14127 -0.00001 -0.00003 -0.00011 -0.00014 -3.14141 D102 -0.00065 -0.00000 0.00002 -0.00005 -0.00003 -0.00068 D103 0.00063 0.00000 0.00001 0.00009 0.00010 0.00074 D104 3.14081 0.00001 0.00031 -0.00012 0.00019 3.14100 D105 -3.13998 -0.00000 -0.00004 0.00003 -0.00001 -3.13999 D106 0.00020 0.00001 0.00026 -0.00019 0.00007 0.00027 Item Value Threshold Converged? Maximum Force 0.002764 0.000002 NO RMS Force 0.000430 0.000001 NO Maximum Displacement 0.250535 0.000006 NO RMS Displacement 0.038868 0.000004 NO Predicted change in Energy=-9.946959D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234015 5.335864 7.759692 2 9 0 -0.213884 7.364521 1.470272 3 9 0 3.055636 10.113169 4.826532 4 8 0 2.793570 5.901433 5.087610 5 1 0 1.847732 5.718732 5.060858 6 7 0 4.836506 6.221295 1.501779 7 7 0 4.800852 8.231429 2.535415 8 7 0 4.716534 7.228410 3.436489 9 7 0 1.923805 7.706422 8.769206 10 7 0 -0.168132 9.189877 15.906636 11 6 0 4.875089 7.574299 1.396633 12 6 0 4.725805 6.042675 2.800878 13 6 0 4.474980 7.513107 4.825364 14 6 0 2.988783 7.293362 5.181697 15 6 0 2.082665 8.066483 4.166911 16 6 0 1.284945 7.357431 3.269904 17 6 0 0.550565 8.058082 2.330389 18 6 0 0.524558 9.452538 2.310222 19 6 0 1.355243 10.122523 3.174756 20 6 0 2.138711 9.451760 4.062096 21 6 0 2.638311 7.816805 6.507381 22 6 0 2.258673 7.099546 7.627082 23 6 0 1.768504 5.493389 9.375824 24 6 0 1.656857 6.831209 9.749240 25 6 0 1.267962 7.315815 11.079579 26 6 0 1.080533 6.439380 12.151485 27 6 0 0.710712 6.916676 13.394784 28 6 0 0.523859 8.288795 13.582511 29 6 0 0.711681 9.174050 12.517306 30 6 0 1.081080 8.686517 11.278254 31 6 0 0.141837 8.785488 14.865882 32 1 0 4.965985 8.089227 0.455301 33 1 0 4.653195 5.105169 3.323617 34 1 0 1.270103 6.279117 3.240112 35 1 0 -0.190660 9.950732 1.665081 36 1 0 2.657190 8.889704 6.633304 37 1 0 1.590218 4.619639 9.979452 38 1 0 1.228755 5.376669 12.025233 39 1 0 0.567924 6.236379 14.221140 40 1 0 0.566684 10.233715 12.666946 41 1 0 1.228652 9.360148 10.447510 42 1 0 4.756886 8.544128 5.002031 43 1 0 5.072082 6.850294 5.448604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.047301 0.000000 3 F 5.665786 5.432247 0.000000 4 O 2.788009 4.926514 4.227950 0.000000 5 H 2.753090 4.455467 4.563444 0.963693 0.000000 6 N 6.835087 5.178262 5.419609 4.139333 4.674653 7 N 6.501232 5.199389 3.440341 3.996469 4.627356 8 N 5.332421 5.309761 3.607303 2.860919 3.625979 9 N 2.595168 7.613215 4.755855 4.191495 4.208153 10 N 9.327187 14.551378 11.576435 11.689177 11.564751 11 C 7.243920 5.093827 4.639017 4.555711 5.102407 12 C 5.594500 5.283779 4.843724 2.997103 3.673656 13 C 4.286326 5.767510 2.962239 2.343802 3.190246 14 C 3.323782 4.902735 2.842873 1.408697 1.948348 15 C 4.515225 3.610921 2.360233 2.457746 2.523147 16 C 5.014545 2.342054 3.626642 2.774875 2.491903 17 C 6.302523 1.343582 4.090170 4.157460 3.822389 18 C 7.040311 2.368676 3.629684 5.047044 4.822665 19 C 6.686253 3.601944 2.370609 4.852359 4.815942 20 C 5.533706 4.075392 1.364762 3.753044 3.875267 21 C 2.808346 5.806207 2.876230 2.389248 2.668212 22 C 1.768833 6.640034 4.190484 2.858411 2.942963 23 C 1.689200 8.362341 6.610229 4.427871 4.321572 24 C 2.554891 8.504434 6.079548 4.887473 4.822340 25 C 3.984359 9.723015 7.079658 6.342843 6.253944 26 C 4.672913 10.799061 8.429276 7.288499 7.168328 27 C 6.047619 11.968686 9.440931 8.624278 8.496012 28 C 6.749049 12.169835 9.295450 9.111226 8.998691 29 C 6.299529 11.232454 8.094694 8.381209 8.296292 30 C 4.993638 9.981038 6.896298 7.000957 6.931921 31 C 8.171601 13.475460 10.537623 10.533948 10.414104 32 H 8.270356 5.327890 5.182030 5.564541 6.045982 33 H 5.058103 5.676973 5.467268 2.684010 3.356350 34 H 4.716508 2.551990 4.517169 2.424221 1.990679 35 H 8.019996 2.593642 4.534269 6.084091 5.796221 36 H 3.752014 6.101324 2.218119 3.367126 3.630823 37 H 2.419667 9.121145 7.673259 5.198189 5.046472 38 H 4.382585 10.836971 8.808701 7.131244 7.000190 39 H 6.733284 12.824530 10.463120 9.406757 9.263727 40 H 7.130924 11.584777 8.226877 9.009663 8.937491 41 H 4.942671 9.308826 5.958213 6.568121 6.531401 42 H 4.925701 6.210745 2.320979 3.293292 4.055798 43 H 3.960966 6.635736 3.885793 2.494448 3.439072 6 7 8 9 10 6 N 0.000000 7 N 2.260600 0.000000 8 N 2.184440 1.350959 0.000000 9 N 7.968998 6.885724 6.038684 0.000000 10 N 15.535725 14.296817 13.535578 7.584177 0.000000 11 C 1.357631 1.316873 2.075040 7.942441 15.446175 12 C 1.315985 2.206070 1.345382 6.800015 14.339330 13 C 3.584089 2.421992 1.438185 4.701037 12.131142 14 C 4.255021 3.341612 2.456642 3.764973 11.339629 15 C 4.253385 3.174512 2.858871 4.619091 12.006217 16 C 4.126821 3.696613 3.438051 5.547275 12.851314 17 C 4.735997 4.258759 4.389431 6.593013 13.642286 18 C 5.448615 4.452922 4.877283 6.835591 13.616581 19 C 5.489774 3.982112 4.443272 6.120350 12.856565 20 C 4.926380 3.302568 3.461190 5.024866 12.069931 21 C 5.695065 4.541477 3.754410 2.374565 9.904920 22 C 6.703423 5.802492 4.859913 1.335994 8.877492 23 C 8.481925 7.967634 6.853967 2.299917 7.750232 24 C 8.860179 7.992784 7.026394 1.340792 6.841595 25 C 10.279432 9.290985 8.385530 2.433213 5.373542 26 C 11.294739 10.465229 9.475981 3.708950 4.819289 27 C 12.607510 11.678344 10.738316 4.846779 3.499887 28 C 12.992981 11.846278 11.029265 5.046475 2.586959 29 C 12.127439 10.828112 10.113634 4.203740 3.501696 30 C 10.759182 9.512153 8.765608 2.822427 4.820354 31 C 14.394938 13.192946 12.409003 6.442767 1.158784 32 H 2.145006 2.091498 3.112991 8.861288 16.319140 33 H 2.144396 3.227470 2.127182 6.623483 14.080568 34 H 3.967918 4.095645 3.580169 5.747644 13.076003 35 H 6.261610 5.350577 5.884681 7.744449 14.261883 36 H 6.180807 4.671329 4.149750 2.549527 9.698826 37 H 9.218167 8.875071 7.706484 3.332297 7.688328 38 H 11.156717 10.534048 9.453045 4.063564 5.617574 39 H 13.416526 12.587855 11.597577 5.807153 3.479342 40 H 12.609197 11.161776 10.557199 4.839562 3.482117 41 H 10.143723 8.754192 8.115667 2.456574 5.637557 42 H 4.201625 2.486746 2.045400 4.787453 11.982621 43 H 4.003568 3.235393 2.077978 4.655213 11.929121 11 12 13 14 15 11 C 0.000000 12 C 2.083281 0.000000 13 C 3.452539 2.514682 0.000000 14 C 4.238370 3.201525 1.544034 0.000000 15 C 3.964128 3.598337 2.542234 1.564786 0.000000 16 C 4.055281 3.713231 3.552466 2.561664 1.394178 17 C 4.450556 4.660027 4.682193 3.828793 2.391697 18 C 4.825924 5.433083 5.068843 4.356583 2.792158 19 C 4.695154 5.305245 4.389341 3.834112 2.395999 20 C 4.256443 4.461567 3.130352 2.575813 1.390367 21 C 5.584060 4.609049 2.508937 1.467740 2.418446 22 C 6.774180 5.522315 3.596203 2.559401 3.597044 23 C 8.811840 7.230301 5.666653 4.724371 5.818271 24 C 8.981939 7.636751 5.714136 4.780174 5.733202 25 C 10.336228 9.061703 7.031294 6.143838 7.000873 26 C 11.460957 10.043866 8.145379 7.276582 8.210064 27 C 12.717316 11.362909 9.378721 8.531489 9.399891 28 C 12.959140 11.787494 9.638499 8.811380 9.546351 29 C 11.981758 10.969397 8.722793 7.907803 8.534366 30 C 10.643212 9.598949 7.384798 6.538213 7.208247 31 C 14.327990 13.194700 11.009408 10.203675 10.897328 32 H 1.076810 3.122145 4.435139 5.184742 4.700011 33 H 3.139921 1.075847 2.843443 3.318270 4.011003 34 H 4.251098 3.491520 3.782459 2.784296 2.171149 35 H 5.601902 6.382364 6.139837 5.434801 3.870085 36 H 5.837130 5.203098 2.909987 2.182986 2.662868 37 H 9.653246 7.961712 6.577129 5.667736 6.775608 38 H 11.449561 9.887449 8.181714 7.321570 8.349699 39 H 13.594472 12.155159 10.255522 9.417500 10.331082 40 H 12.355355 11.497930 9.174251 8.398881 8.902005 41 H 9.919886 9.039176 6.749721 5.924395 6.469068 42 H 3.735429 3.332162 1.083368 2.173220 2.842011 43 H 4.120856 2.789733 1.088246 2.146552 3.472530 16 17 18 19 20 16 C 0.000000 17 C 1.383081 0.000000 18 C 2.426655 1.394844 0.000000 19 C 2.767621 2.371155 1.373440 0.000000 20 C 2.396393 2.731914 2.382132 1.360557 0.000000 21 C 3.538909 4.675912 4.975914 4.250763 2.983638 22 C 4.472097 5.647245 6.067350 5.456902 4.272754 23 C 6.402401 7.595997 8.194205 7.749381 6.636374 24 C 6.511299 7.600555 7.968216 7.358502 6.280373 25 C 7.809804 8.809877 9.056482 8.388769 7.386849 26 C 8.931242 9.967697 10.307216 9.706836 8.696689 27 C 10.150725 11.124266 11.372457 10.730417 9.775731 28 C 10.382512 11.254519 11.332202 10.600713 9.726178 29 C 9.441567 10.249128 10.212597 9.412599 8.579285 30 C 8.120450 8.985581 9.017877 8.234316 7.333289 31 C 11.739367 12.563230 12.579190 11.829727 11.006962 32 H 4.691223 4.797172 5.002562 4.956529 4.781103 33 H 4.052244 5.151482 6.080480 6.006037 5.075513 34 H 1.078827 2.123687 3.389858 3.844904 3.390546 35 H 3.387932 2.138732 1.084408 2.167590 3.379441 36 H 3.942509 4.862565 4.853241 3.895698 2.682506 37 H 7.253049 8.450558 9.127411 8.754474 7.659330 38 H 8.976767 10.081662 10.558885 10.043409 8.991437 39 H 11.031793 12.029500 12.337566 11.736464 10.770898 40 H 9.853593 10.563051 10.386229 9.525537 8.782151 41 H 7.451985 8.248808 8.168216 7.313699 6.450591 42 H 4.057448 5.006700 5.097416 4.171503 2.926109 43 H 4.398446 5.623712 6.107463 5.449106 4.158689 21 22 23 24 25 21 C 0.000000 22 C 1.382865 0.000000 23 C 3.792465 2.424480 0.000000 24 C 3.527648 2.222103 1.393437 0.000000 25 C 4.799359 3.598335 2.544516 1.468293 0.000000 26 C 6.014972 4.721658 3.012059 2.501292 1.397230 27 C 7.208481 5.974614 4.392803 3.767292 2.414543 28 C 7.399402 6.315934 5.201890 4.254669 2.786584 29 C 6.455480 5.532724 4.953085 3.747593 2.414445 30 C 5.093388 4.151657 3.779929 2.472160 1.397577 31 C 8.776974 7.728105 6.604900 5.682827 4.214758 32 H 6.489989 7.729389 9.825375 9.945363 11.276029 33 H 4.642099 5.313294 6.715755 7.296978 8.746525 34 H 3.861544 4.571201 6.205862 6.543938 7.907717 35 H 6.000382 7.047975 9.119309 8.859931 9.884490 36 H 1.080428 2.085923 4.454900 3.866151 4.916954 37 H 4.834837 3.482874 1.076843 2.224518 2.929761 38 H 6.195789 4.834539 2.706348 2.734795 2.157797 39 H 8.141642 6.861872 5.046833 4.640850 3.394797 40 H 6.933494 6.171391 5.894620 4.612866 3.394947 41 H 4.460232 3.758468 4.048677 2.658285 2.140176 42 H 2.698785 3.901125 6.112896 5.922860 7.114628 43 H 2.824606 3.566955 5.308284 5.491776 6.811455 26 27 28 29 30 26 C 0.000000 27 C 1.382162 0.000000 28 C 2.403759 1.397450 0.000000 29 C 2.783576 2.421922 1.397717 0.000000 30 C 2.410842 2.783741 2.403805 1.381808 0.000000 31 C 3.708547 2.445446 1.428175 2.447756 3.709858 32 H 12.434607 13.671593 13.859868 12.836195 11.514580 33 H 9.616407 10.965999 11.507901 10.798854 9.426681 34 H 8.914830 10.190033 10.562239 9.734413 8.393035 35 H 11.131496 12.149236 12.053951 10.917337 9.778991 36 H 6.240213 7.307478 7.294084 6.203816 4.909274 37 H 2.879057 4.208849 5.251844 5.287267 4.299490 38 H 1.080401 2.125009 3.376755 3.863885 3.396304 39 H 2.141833 1.079841 2.149931 3.399062 3.863559 40 H 3.863511 3.399006 2.150071 1.079957 2.141702 41 H 3.384724 3.863320 3.387146 2.141482 1.079672 42 H 8.310249 9.458247 9.571225 8.558028 7.274806 43 H 7.812166 9.064643 9.429532 8.624355 7.299633 31 32 33 34 35 31 C 0.000000 32 H 15.212561 0.000000 33 H 12.927528 4.150864 0.000000 34 H 11.946271 4.969026 3.581961 0.000000 35 H 13.256300 5.614246 7.049337 4.253858 0.000000 36 H 8.608902 6.643721 5.409323 4.500325 5.824026 37 H 6.582500 10.683786 7.342867 6.948024 10.035978 38 H 4.568449 12.457455 9.355139 8.831447 11.413569 39 H 2.663682 14.569637 11.692951 11.003539 13.115888 40 H 2.667053 13.155871 11.414874 10.246894 11.031532 41 H 4.586219 10.743703 8.976759 7.838435 8.915958 42 H 10.892772 4.574211 3.828088 4.515782 6.131230 43 H 10.804509 5.145803 2.781456 4.433816 7.185000 36 37 38 39 40 36 H 0.000000 37 H 5.528887 0.000000 38 H 6.592021 2.211102 0.000000 39 H 8.305445 4.653048 2.449043 0.000000 40 H 6.525443 6.307781 4.943787 4.288848 0.000000 41 H 4.100025 4.777263 4.284544 4.943155 2.475321 42 H 2.681268 7.085486 8.473834 10.385812 8.897383 43 H 3.375561 6.134149 7.758530 9.880371 9.156998 41 42 43 41 H 0.000000 42 H 6.539692 0.000000 43 H 6.786781 1.779845 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3353566 0.0584915 0.0557044 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.6639444389 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.6287324567 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-47478.chk" B after Tr= -0.036947 0.021802 -0.013504 Rot= 0.999999 -0.000452 0.000007 0.001287 Ang= -0.16 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 4.44D-15 for 1268. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2050 644. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1268. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 1182 253. Error on total polarization charges = 0.00602 SCF Done: E(RPW6B95D3) = -1756.79211582 A.U. after 11 cycles NFock= 11 Conv=0.85D-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 -0.000026020 -0.000348902 -0.000387177 2 9 0.000285915 0.000347238 0.000285820 3 9 -0.000108040 -0.000151855 0.000298767 4 8 0.000765347 -0.000277505 0.000168543 5 1 -0.000851613 0.000008813 -0.000129383 6 7 -0.000010487 0.000541674 0.000529875 7 7 -0.000031741 -0.000493998 -0.000413689 8 7 -0.000433800 -0.000032970 0.001113905 9 7 -0.000016908 -0.000105289 0.000091873 10 7 0.000037204 -0.000145050 -0.000115554 11 6 0.000029200 0.000368409 -0.000745036 12 6 0.000149819 -0.000204020 -0.000270106 13 6 -0.000055667 -0.000313774 -0.000259627 14 6 0.000294839 0.000729729 -0.000639796 15 6 0.000194223 -0.000468653 0.000177984 16 6 -0.000077795 0.000152811 0.000262613 17 6 -0.000348780 -0.000361037 -0.000223351 18 6 0.000165014 0.000291956 0.000121037 19 6 -0.000163225 -0.000697599 -0.000174526 20 6 0.000205873 0.000386301 -0.000103184 21 6 -0.000088913 0.000251409 0.000229467 22 6 0.000011514 0.000346061 0.000084691 23 6 0.000068806 0.000230210 0.000422470 24 6 -0.000095400 -0.000106073 -0.000251203 25 6 0.000051698 -0.000179422 -0.000079221 26 6 -0.000076438 0.000317827 0.000119249 27 6 0.000088604 0.000069662 -0.000377706 28 6 -0.000074056 0.000047312 0.000253574 29 6 0.000075975 -0.000361916 -0.000135175 30 6 -0.000044203 0.000084345 0.000152936 31 6 -0.000037397 0.000243603 0.000114983 32 1 0.000043287 0.000073915 -0.000175866 33 1 -0.000010540 -0.000117517 0.000002309 34 1 0.000068010 -0.000146019 -0.000199451 35 1 -0.000039068 0.000051517 -0.000050127 36 1 -0.000021896 0.000143258 -0.000027737 37 1 -0.000035733 -0.000029529 0.000126434 38 1 0.000046275 -0.000174096 -0.000061011 39 1 -0.000026275 -0.000045766 0.000133788 40 1 -0.000031108 0.000126445 0.000072445 41 1 0.000041106 0.000001562 -0.000117529 42 1 -0.000041327 0.000077070 0.000045274 43 1 0.000123723 -0.000130137 0.000128418 ------------------------------------------------------------------- Cartesian Forces: Max 0.001113905 RMS 0.000274463 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000836839 RMS 0.000182619 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= -7.79D-05 DEPred=-9.95D-05 R= 7.83D-01 TightC=F SS= 1.41D+00 RLast= 1.47D-01 DXNew= 2.5227D-01 4.4017D-01 Trust test= 7.83D-01 RLast= 1.47D-01 DXMaxT set to 2.52D-01 ITU= 1 0 -1 1 0 Eigenvalues --- 0.00474 0.00987 0.01181 0.01201 0.01237 Eigenvalues --- 0.01439 0.01523 0.01621 0.01651 0.01715 Eigenvalues --- 0.01750 0.01784 0.01841 0.01875 0.01988 Eigenvalues --- 0.02093 0.02122 0.02125 0.02166 0.02184 Eigenvalues --- 0.02192 0.02225 0.02226 0.02231 0.02256 Eigenvalues --- 0.02257 0.02259 0.02264 0.02287 0.02292 Eigenvalues --- 0.02339 0.02360 0.02494 0.02508 0.02554 Eigenvalues --- 0.02584 0.03558 0.04921 0.05530 0.06574 Eigenvalues --- 0.06986 0.08008 0.09278 0.12121 0.12754 Eigenvalues --- 0.15972 0.15978 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16005 0.16019 0.16220 Eigenvalues --- 0.16284 0.17107 0.19750 0.22003 0.22076 Eigenvalues --- 0.22185 0.22986 0.23476 0.23586 0.23681 Eigenvalues --- 0.23799 0.24099 0.24836 0.24936 0.24955 Eigenvalues --- 0.24976 0.24998 0.25000 0.25161 0.25859 Eigenvalues --- 0.26527 0.27665 0.28128 0.29250 0.34689 Eigenvalues --- 0.34941 0.35392 0.35456 0.35615 0.35799 Eigenvalues --- 0.35875 0.35900 0.35952 0.35983 0.36028 Eigenvalues --- 0.36214 0.36317 0.36358 0.36625 0.38639 Eigenvalues --- 0.40120 0.41275 0.42159 0.42792 0.42920 Eigenvalues --- 0.44332 0.44835 0.45175 0.46091 0.46232 Eigenvalues --- 0.46961 0.47266 0.47287 0.47373 0.48600 Eigenvalues --- 0.48915 0.49810 0.52218 0.52436 0.52739 Eigenvalues --- 0.54278 0.54513 0.54851 0.56309 0.57565 Eigenvalues --- 0.60435 0.64057 1.28786 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 RFO step: Lambda=-3.99939650D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.70835 0.29165 Iteration 1 RMS(Cart)= 0.01559947 RMS(Int)= 0.00006305 Iteration 2 RMS(Cart)= 0.00013132 RMS(Int)= 0.00000041 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34261 0.00033 -0.00001 0.00096 0.00095 3.34356 R2 3.19213 0.00044 -0.00006 0.00115 0.00109 3.19321 R3 2.53900 -0.00052 -0.00002 -0.00071 -0.00072 2.53828 R4 2.57903 0.00002 -0.00026 0.00016 -0.00010 2.57892 R5 1.82112 0.00084 -0.00040 0.00175 0.00135 1.82247 R6 2.66205 0.00028 0.00013 0.00038 0.00051 2.66256 R7 2.56555 -0.00015 0.00013 -0.00040 -0.00027 2.56528 R8 2.48685 0.00015 0.00013 -0.00014 -0.00001 2.48684 R9 2.55294 0.00058 0.00016 0.00045 0.00062 2.55356 R10 2.48853 -0.00007 -0.00007 0.00002 -0.00005 2.48848 R11 2.54240 0.00016 -0.00007 0.00036 0.00029 2.54270 R12 2.71777 -0.00011 0.00010 -0.00041 -0.00031 2.71746 R13 2.52466 -0.00011 -0.00020 0.00010 -0.00010 2.52456 R14 2.53373 -0.00019 0.00013 -0.00030 -0.00017 2.53356 R15 2.18978 -0.00016 0.00003 -0.00013 -0.00010 2.18968 R16 2.03488 0.00019 -0.00008 0.00047 0.00039 2.03527 R17 2.03306 0.00010 -0.00016 0.00048 0.00032 2.03338 R18 2.91780 -0.00024 0.00003 -0.00068 -0.00065 2.91715 R19 2.04727 0.00007 -0.00021 0.00061 0.00040 2.04767 R20 2.05649 0.00022 -0.00014 0.00065 0.00050 2.05699 R21 2.95702 -0.00066 0.00086 -0.00275 -0.00189 2.95513 R22 2.77363 0.00040 -0.00030 0.00125 0.00095 2.77458 R23 2.63462 0.00004 -0.00015 0.00029 0.00014 2.63475 R24 2.62741 -0.00015 0.00052 -0.00096 -0.00044 2.62697 R25 2.61364 0.00007 -0.00004 0.00021 0.00017 2.61381 R26 2.03869 0.00015 -0.00006 0.00040 0.00034 2.03903 R27 2.63587 0.00001 0.00024 -0.00028 -0.00004 2.63584 R28 2.59543 -0.00036 -0.00020 -0.00037 -0.00057 2.59485 R29 2.04923 0.00008 -0.00009 0.00028 0.00019 2.04943 R30 2.57108 -0.00017 -0.00013 -0.00011 -0.00024 2.57084 R31 2.61324 0.00006 -0.00009 0.00032 0.00023 2.61347 R32 2.04171 0.00014 -0.00013 0.00033 0.00020 2.04192 R33 2.63321 -0.00019 -0.00008 -0.00031 -0.00039 2.63283 R34 2.03494 0.00010 -0.00011 0.00037 0.00026 2.03519 R35 2.77467 -0.00005 0.00004 -0.00015 -0.00011 2.77456 R36 2.64038 -0.00010 0.00007 -0.00025 -0.00018 2.64020 R37 2.64104 0.00002 0.00012 -0.00017 -0.00004 2.64100 R38 2.61191 -0.00006 -0.00011 0.00008 -0.00002 2.61188 R39 2.04166 0.00018 -0.00014 0.00059 0.00044 2.04210 R40 2.64080 0.00002 0.00010 -0.00013 -0.00003 2.64077 R41 2.04060 0.00013 -0.00011 0.00043 0.00032 2.04093 R42 2.64130 -0.00005 0.00004 -0.00013 -0.00009 2.64122 R43 2.69886 0.00003 -0.00011 0.00022 0.00011 2.69897 R44 2.61124 -0.00002 -0.00013 0.00019 0.00006 2.61129 R45 2.04082 0.00014 -0.00009 0.00042 0.00032 2.04115 R46 2.04028 0.00010 -0.00012 0.00037 0.00026 2.04054 A1 1.55338 -0.00012 -0.00021 0.00013 -0.00008 1.55330 A2 1.90201 -0.00030 0.00052 -0.00227 -0.00174 1.90027 A3 1.78658 0.00066 0.00025 0.00119 0.00144 1.78802 A4 1.78218 0.00068 0.00025 0.00141 0.00166 1.78385 A5 1.91644 -0.00051 -0.00006 -0.00106 -0.00112 1.91533 A6 2.10323 -0.00014 -0.00014 -0.00010 -0.00024 2.10299 A7 2.25475 0.00067 0.00021 0.00121 0.00141 2.25617 A8 1.95871 0.00011 -0.00031 0.00071 0.00040 1.95911 A9 2.01388 -0.00069 -0.00032 -0.00145 -0.00177 2.01211 A10 2.14918 0.00033 0.00017 0.00061 0.00078 2.14996 A11 2.12010 0.00037 0.00015 0.00084 0.00099 2.12109 A12 1.92552 -0.00013 -0.00012 -0.00009 -0.00021 1.92531 A13 2.21881 0.00001 0.00018 -0.00033 -0.00015 2.21866 A14 2.13885 0.00012 -0.00006 0.00043 0.00037 2.13922 A15 1.93517 -0.00007 -0.00017 0.00010 -0.00007 1.93509 A16 1.87776 -0.00008 -0.00031 -0.00067 -0.00098 1.87678 A17 1.91808 0.00016 0.00044 0.00095 0.00139 1.91946 A18 1.92653 -0.00011 -0.00002 -0.00142 -0.00144 1.92508 A19 1.88523 0.00009 0.00035 0.00049 0.00084 1.88607 A20 1.92141 -0.00000 -0.00029 0.00056 0.00027 1.92168 A21 1.83237 0.00003 -0.00026 0.00105 0.00080 1.83316 A22 1.94404 -0.00004 -0.00024 -0.00066 -0.00090 1.94314 A23 1.96019 0.00012 -0.00077 0.00187 0.00110 1.96129 A24 1.91495 0.00001 0.00029 -0.00132 -0.00103 1.91391 A25 1.96874 0.00005 0.00025 0.00027 0.00052 1.96926 A26 1.84551 -0.00017 0.00072 -0.00128 -0.00056 1.84495 A27 2.09129 0.00035 -0.00104 0.00199 0.00095 2.09224 A28 2.11509 -0.00044 0.00110 -0.00251 -0.00142 2.11367 A29 2.07291 0.00009 -0.00005 0.00043 0.00038 2.07329 A30 2.07513 -0.00009 0.00025 -0.00038 -0.00013 2.07500 A31 2.13409 0.00015 -0.00040 0.00079 0.00039 2.13448 A32 2.07177 -0.00007 0.00018 -0.00061 -0.00044 2.07133 A33 2.06629 0.00012 -0.00005 0.00045 0.00040 2.06669 A34 2.09001 -0.00010 0.00018 -0.00050 -0.00032 2.08969 A35 2.12488 -0.00002 -0.00009 0.00006 -0.00003 2.12486 A36 2.05703 -0.00011 -0.00031 -0.00014 -0.00045 2.05658 A37 2.07166 0.00007 0.00020 0.00007 0.00028 2.07194 A38 2.15230 0.00004 0.00014 0.00002 0.00015 2.15246 A39 2.11568 0.00031 0.00062 0.00044 0.00106 2.11674 A40 2.05750 -0.00019 0.00094 -0.00147 -0.00053 2.05697 A41 2.10978 0.00038 -0.00048 0.00190 0.00142 2.11120 A42 2.11432 -0.00018 -0.00046 -0.00033 -0.00079 2.11353 A43 2.22927 0.00034 -0.00037 0.00143 0.00106 2.23033 A44 2.04344 -0.00021 0.00044 -0.00101 -0.00057 2.04287 A45 2.01030 -0.00013 -0.00006 -0.00044 -0.00051 2.00979 A46 1.96637 -0.00006 0.00034 -0.00072 -0.00038 1.96599 A47 2.19161 0.00025 -0.00030 0.00112 0.00083 2.19244 A48 2.12398 -0.00019 -0.00007 -0.00034 -0.00041 2.12358 A49 1.94766 -0.00006 0.00010 -0.00031 -0.00022 1.94744 A50 2.10165 0.00012 -0.00020 0.00077 0.00057 2.10221 A51 2.23385 -0.00006 0.00011 -0.00048 -0.00037 2.23348 A52 1.99860 0.00012 0.00007 0.00022 0.00029 1.99889 A53 2.09388 -0.00018 -0.00007 -0.00039 -0.00046 2.09342 A54 2.19063 0.00006 -0.00001 0.00019 0.00019 2.19082 A55 2.12185 0.00015 -0.00018 0.00067 0.00049 2.12234 A56 2.08050 -0.00007 0.00007 -0.00025 -0.00018 2.08032 A57 2.08083 -0.00008 0.00010 -0.00041 -0.00031 2.08052 A58 2.10525 0.00004 -0.00007 0.00024 0.00017 2.10542 A59 2.10475 -0.00006 0.00012 -0.00046 -0.00034 2.10441 A60 2.07316 0.00003 -0.00004 0.00022 0.00017 2.07333 A61 2.08941 0.00010 -0.00009 0.00043 0.00034 2.08976 A62 2.10157 0.00000 -0.00010 0.00025 0.00015 2.10172 A63 2.09220 -0.00010 0.00019 -0.00068 -0.00049 2.09171 A64 2.09616 -0.00018 0.00021 -0.00087 -0.00066 2.09551 A65 2.09204 0.00012 -0.00007 0.00041 0.00034 2.09238 A66 2.09498 0.00006 -0.00015 0.00046 0.00031 2.09529 A67 2.08959 0.00011 -0.00016 0.00061 0.00045 2.09004 A68 2.09188 -0.00011 0.00020 -0.00075 -0.00055 2.09133 A69 2.10172 0.00000 -0.00004 0.00013 0.00009 2.10181 A70 2.10512 0.00000 0.00001 -0.00001 0.00000 2.10512 A71 2.07632 -0.00008 0.00014 -0.00059 -0.00045 2.07587 A72 2.10175 0.00008 -0.00015 0.00060 0.00045 2.10220 A73 3.14288 -0.00020 -0.00144 -0.00413 -0.00557 3.13730 A74 3.14159 -0.00002 -0.00020 -0.00019 -0.00039 3.14120 D1 -0.00165 -0.00007 0.00088 -0.00417 -0.00329 -0.00493 D2 3.08738 -0.00005 0.00043 -0.00294 -0.00251 3.08487 D3 -0.00432 0.00008 -0.00086 0.00452 0.00366 -0.00067 D4 3.12967 0.00001 -0.00047 0.00151 0.00103 3.13070 D5 -2.87490 0.00012 -0.00111 0.00581 0.00470 -2.87020 D6 -0.80353 0.00012 -0.00105 0.00452 0.00347 -0.80005 D7 1.26291 -0.00004 -0.00080 0.00369 0.00289 1.26580 D8 0.00402 0.00002 0.00057 -0.00091 -0.00034 0.00367 D9 3.13922 -0.00003 -0.00018 -0.00033 -0.00051 3.13871 D10 -0.01320 -0.00001 -0.00032 0.00053 0.00021 -0.01299 D11 3.13124 -0.00001 0.00038 -0.00059 -0.00021 3.13104 D12 -0.01450 0.00001 0.00032 -0.00049 -0.00017 -0.01467 D13 -3.02681 -0.00009 0.00023 -0.00091 -0.00068 -3.02749 D14 0.00649 -0.00002 -0.00056 0.00088 0.00032 0.00682 D15 -3.12882 0.00002 0.00018 0.00031 0.00049 -3.12834 D16 0.01839 -0.00001 0.00000 -0.00005 -0.00005 0.01834 D17 -3.12590 -0.00001 -0.00066 0.00100 0.00034 -3.12556 D18 3.01617 0.00002 0.00007 0.00027 0.00033 3.01651 D19 -0.12812 0.00001 -0.00060 0.00132 0.00072 -0.12739 D20 1.74404 -0.00017 -0.00065 -0.00261 -0.00326 1.74078 D21 -0.36417 0.00005 -0.00033 -0.00050 -0.00083 -0.36501 D22 -2.45617 0.00001 -0.00004 -0.00133 -0.00137 -2.45754 D23 -1.24040 -0.00018 -0.00073 -0.00291 -0.00364 -1.24404 D24 2.93457 0.00003 -0.00041 -0.00080 -0.00121 2.93336 D25 0.84257 -0.00001 -0.00013 -0.00162 -0.00175 0.84082 D26 0.00741 0.00003 -0.00066 0.00261 0.00195 0.00936 D27 -3.08394 0.00000 -0.00022 0.00139 0.00117 -3.08277 D28 -0.01098 0.00003 -0.00001 0.00091 0.00090 -0.01008 D29 -3.14001 -0.00000 0.00047 -0.00126 -0.00079 -3.14080 D30 1.19771 0.00017 0.01471 0.00032 0.01503 1.21274 D31 -0.89315 0.00021 0.01499 0.00118 0.01618 -0.87697 D32 -2.94562 0.00038 0.01374 0.00349 0.01723 -2.92839 D33 -3.00637 -0.00003 0.01420 -0.00136 0.01284 -2.99353 D34 1.18596 -0.00000 0.01449 -0.00050 0.01399 1.19994 D35 -0.86652 0.00017 0.01323 0.00181 0.01504 -0.85147 D36 -0.90488 -0.00004 0.01406 -0.00122 0.01284 -0.89204 D37 -2.99574 -0.00001 0.01434 -0.00036 0.01398 -2.98175 D38 1.23498 0.00016 0.01309 0.00195 0.01504 1.25002 D39 -0.06527 -0.00011 -0.00146 0.00143 -0.00003 -0.06530 D40 -3.11089 -0.00014 -0.00152 0.00249 0.00097 -3.10993 D41 1.95597 -0.00010 -0.00174 0.00153 -0.00021 1.95576 D42 -1.08965 -0.00013 -0.00180 0.00259 0.00079 -1.08886 D43 -2.19932 -0.00013 -0.00085 0.00035 -0.00050 -2.19982 D44 1.03824 -0.00016 -0.00091 0.00141 0.00050 1.03874 D45 0.09002 0.00007 0.00001 0.00094 0.00095 0.09097 D46 -3.03005 0.00010 -0.00030 0.00231 0.00201 -3.02804 D47 -1.97655 -0.00009 0.00071 -0.00191 -0.00121 -1.97776 D48 1.18657 -0.00006 0.00039 -0.00054 -0.00015 1.18642 D49 2.21370 -0.00003 -0.00026 0.00039 0.00013 2.21383 D50 -0.90637 0.00000 -0.00057 0.00176 0.00118 -0.90518 D51 -3.07712 0.00002 -0.00037 0.00125 0.00088 -3.07624 D52 -0.00753 -0.00008 0.00014 -0.00215 -0.00201 -0.00954 D53 -0.02919 0.00002 -0.00024 0.00005 -0.00020 -0.02938 D54 3.04040 -0.00008 0.00027 -0.00335 -0.00308 3.03732 D55 0.05418 -0.00019 0.00014 -0.00291 -0.00277 0.05140 D56 3.13581 0.00001 0.00018 -0.00110 -0.00091 3.13490 D57 -2.99243 -0.00023 0.00013 -0.00195 -0.00182 -2.99425 D58 0.08920 -0.00003 0.00017 -0.00013 0.00004 0.08924 D59 3.14067 -0.00005 -0.00072 0.00024 -0.00048 3.14019 D60 -0.06918 0.00001 -0.00000 0.00049 0.00049 -0.06868 D61 0.06848 0.00005 -0.00119 0.00346 0.00227 0.07075 D62 -3.14137 0.00010 -0.00047 0.00371 0.00324 -3.13813 D63 -3.10341 0.00002 0.00099 -0.00068 0.00031 -3.10311 D64 0.10682 0.00003 0.00051 0.00013 0.00064 0.10746 D65 0.10734 -0.00004 0.00027 -0.00097 -0.00070 0.10664 D66 -2.96561 -0.00003 -0.00021 -0.00016 -0.00038 -2.96598 D67 -0.04673 0.00004 -0.00033 0.00089 0.00057 -0.04617 D68 3.02280 0.00002 0.00018 0.00004 0.00022 3.02303 D69 3.02910 0.00019 0.00021 0.00139 0.00160 3.03070 D70 -0.05074 0.00000 0.00011 -0.00036 -0.00024 -0.05098 D71 0.09422 0.00001 0.00024 -0.00040 -0.00016 0.09406 D72 -3.10438 0.00003 -0.00024 0.00092 0.00068 -3.10370 D73 -3.06855 -0.00002 0.00055 -0.00175 -0.00120 -3.06975 D74 0.01603 -0.00000 0.00007 -0.00043 -0.00036 0.01567 D75 0.00968 -0.00008 0.00070 -0.00416 -0.00346 0.00622 D76 3.13790 -0.00005 0.00019 -0.00186 -0.00166 3.13624 D77 -3.12359 -0.00001 0.00028 -0.00087 -0.00060 -3.12419 D78 0.00463 0.00002 -0.00022 0.00143 0.00120 0.00583 D79 -3.05604 0.00001 -0.00013 0.00085 0.00073 -3.05531 D80 0.08537 0.00001 0.00002 0.00052 0.00054 0.08590 D81 0.09960 -0.00002 0.00040 -0.00157 -0.00116 0.09844 D82 -3.04218 -0.00002 0.00055 -0.00190 -0.00135 -3.04354 D83 -3.13839 0.00000 0.00009 -0.00013 -0.00003 -3.13843 D84 0.01064 0.00001 0.00004 0.00009 0.00013 0.01077 D85 0.00339 0.00000 -0.00005 0.00021 0.00016 0.00354 D86 -3.13076 0.00001 -0.00011 0.00043 0.00032 -3.13045 D87 3.13867 -0.00000 -0.00008 0.00010 0.00002 3.13869 D88 -0.00161 -0.00001 -0.00005 -0.00002 -0.00007 -0.00168 D89 -0.00310 -0.00000 0.00007 -0.00023 -0.00017 -0.00327 D90 3.13980 -0.00001 0.00009 -0.00035 -0.00026 3.13955 D91 -0.00130 -0.00000 0.00001 -0.00003 -0.00003 -0.00133 D92 -3.14032 0.00000 -0.00003 0.00007 0.00004 -3.14027 D93 3.13299 -0.00000 0.00006 -0.00025 -0.00019 3.13280 D94 -0.00603 -0.00000 0.00003 -0.00015 -0.00012 -0.00615 D95 -0.00111 -0.00000 0.00003 -0.00012 -0.00009 -0.00120 D96 -3.14150 -0.00000 -0.00003 0.00001 -0.00002 -3.14152 D97 3.13792 -0.00000 0.00006 -0.00023 -0.00016 3.13776 D98 -0.00246 -0.00000 0.00000 -0.00009 -0.00009 -0.00255 D99 0.00139 0.00000 -0.00002 0.00010 0.00008 0.00147 D100 -3.14106 0.00000 -0.00005 0.00014 0.00009 -3.14097 D101 -3.14141 0.00000 0.00004 -0.00003 0.00001 -3.14140 D102 -0.00068 0.00000 0.00001 0.00001 0.00002 -0.00066 D103 0.00074 0.00000 -0.00003 0.00008 0.00005 0.00079 D104 3.14100 0.00000 -0.00005 0.00019 0.00014 3.14114 D105 -3.13999 0.00000 0.00000 0.00003 0.00004 -3.13995 D106 0.00027 0.00000 -0.00002 0.00015 0.00013 0.00040 Item Value Threshold Converged? Maximum Force 0.000837 0.000002 NO RMS Force 0.000183 0.000001 NO Maximum Displacement 0.101050 0.000006 NO RMS Displacement 0.015604 0.000004 NO Predicted change in Energy=-2.004180D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.228480 5.325810 7.766635 2 9 0 -0.208331 7.360349 1.469183 3 9 0 3.063860 10.096382 4.833217 4 8 0 2.791968 5.887918 5.088407 5 1 0 1.844789 5.709055 5.057720 6 7 0 4.826052 6.258545 1.482261 7 7 0 4.795967 8.250549 2.547600 8 7 0 4.712839 7.233692 3.433638 9 7 0 1.922414 7.699395 8.770489 10 7 0 -0.167943 9.202831 15.904938 11 6 0 4.866420 7.612791 1.397649 12 6 0 4.718823 6.058431 2.778507 13 6 0 4.476248 7.497708 4.827274 14 6 0 2.990226 7.279599 5.183841 15 6 0 2.086623 8.053869 4.169230 16 6 0 1.287935 7.347372 3.270956 17 6 0 0.556602 8.050650 2.330896 18 6 0 0.535082 9.445169 2.311100 19 6 0 1.366532 10.111555 3.177199 20 6 0 2.147138 9.438792 4.065348 21 6 0 2.639468 7.804485 6.509437 22 6 0 2.257522 7.089626 7.630041 23 6 0 1.766214 5.488314 9.383807 24 6 0 1.654331 6.827146 9.752728 25 6 0 1.266090 7.316334 11.081515 26 6 0 1.078078 6.444107 12.156622 27 6 0 0.708915 6.926121 13.398282 28 6 0 0.523204 8.298967 13.581644 29 6 0 0.711811 9.179925 12.513081 30 6 0 1.080566 8.687855 11.275599 31 6 0 0.141823 8.800558 14.863365 32 1 0 4.955841 8.142700 0.464287 33 1 0 4.646188 5.112213 3.285666 34 1 0 1.271816 6.268969 3.238615 35 1 0 -0.177671 9.946147 1.665217 36 1 0 2.659299 8.877635 6.633989 37 1 0 1.587501 4.616664 9.990579 38 1 0 1.225584 5.380640 12.033942 39 1 0 0.565684 6.248903 14.227311 40 1 0 0.567781 10.240376 12.659283 41 1 0 1.228880 9.358258 10.442205 42 1 0 4.761616 8.525522 5.017812 43 1 0 5.072735 6.824079 5.439881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.052326 0.000000 3 F 5.662257 5.432295 0.000000 4 O 2.793992 4.926320 4.224952 0.000000 5 H 2.762665 4.451929 4.559076 0.964408 0.000000 6 N 6.863726 5.153557 5.391032 4.156820 4.687620 7 N 6.510331 5.196002 3.410475 4.006712 4.633503 8 N 5.346674 5.300287 3.587889 2.870386 3.631511 9 N 2.595246 7.613416 4.748743 4.194676 4.213328 10 N 9.327707 14.552917 11.568318 11.693890 11.572368 11 C 7.263126 5.081530 4.606580 4.571677 5.113765 12 C 5.623163 5.261764 4.823462 3.012886 3.684691 13 C 4.290623 5.765494 2.957699 2.344443 3.190135 14 C 3.326917 4.902649 2.839476 1.408968 1.947959 15 C 4.517051 3.610822 2.359604 2.456367 2.519137 16 C 5.018214 2.342086 3.626516 2.774031 2.487307 17 C 6.306123 1.343200 4.090595 4.156698 3.818123 18 C 7.042697 2.368114 3.630409 5.045890 4.818486 19 C 6.686496 3.600923 2.371402 4.850123 4.811143 20 C 5.533785 4.075320 1.364707 3.751155 3.871326 21 C 2.809499 5.806150 2.870995 2.390776 2.670173 22 C 1.769336 6.641527 4.184852 2.861754 2.948417 23 C 1.689776 8.369266 6.605001 4.434221 4.332428 24 C 2.555039 8.507110 6.072582 4.892061 4.830062 25 C 3.984572 9.724853 7.071200 6.347127 6.261337 26 C 4.673971 10.803504 8.421087 7.294274 7.177922 27 C 6.048597 11.972188 9.431684 8.629658 8.505083 28 C 6.749960 12.170779 9.285505 9.115675 9.006193 29 C 6.299463 11.230548 8.084080 8.383922 8.301385 30 C 4.993384 9.979445 6.886341 7.003563 6.936809 31 C 8.172612 13.475938 10.527171 10.538337 10.421524 32 H 8.288405 5.318887 5.146262 5.581117 6.058127 33 H 5.096079 5.649786 5.453496 2.699949 3.368120 34 H 4.723106 2.552025 4.516998 2.424416 1.987699 35 H 8.022741 2.593400 4.535010 6.083273 5.792441 36 H 3.752859 6.099236 2.211740 3.368209 3.631522 37 H 2.420675 9.130553 7.668462 5.205585 5.058914 38 H 4.383916 10.843869 8.801586 7.138022 7.011344 39 H 6.734785 12.829818 10.454328 9.413087 9.274101 40 H 7.130840 11.580813 8.215744 9.011607 8.941330 41 H 4.941509 9.304425 5.947496 6.568840 6.533659 42 H 4.920464 6.216974 2.320356 3.292636 4.054869 43 H 3.968423 6.629004 3.887363 2.490348 3.436418 6 7 8 9 10 6 N 0.000000 7 N 2.259189 0.000000 8 N 2.184400 1.351285 0.000000 9 N 7.976556 6.876440 6.040309 0.000000 10 N 15.544209 14.281657 13.536354 7.584872 0.000000 11 C 1.357487 1.316847 2.076669 7.939360 15.438085 12 C 1.315978 2.205595 1.345537 6.812967 14.355171 13 C 3.584272 2.421963 1.438020 4.702307 12.132213 14 C 4.256114 3.339642 2.456159 3.765700 11.340845 15 C 4.236445 3.163686 2.847946 4.617814 12.005416 16 C 4.111356 3.693949 3.430650 5.547193 12.852230 17 C 4.707443 4.249604 4.376958 6.592207 13.642108 18 C 5.408694 4.431499 4.858434 6.833457 13.614162 19 C 5.448558 3.952311 4.421044 6.116569 12.852071 20 C 4.895191 3.275938 3.441562 5.021391 12.066117 21 C 5.695927 4.532727 3.753027 2.374356 9.905169 22 C 6.714406 5.798504 4.864066 1.335941 8.878200 23 C 8.508249 7.971391 6.865381 2.299877 7.750081 24 C 8.876021 7.988105 7.032116 1.340701 6.842094 25 C 10.292616 9.282268 8.389097 2.432763 5.374080 26 C 11.314758 10.460365 9.482900 3.708712 4.817987 27 C 12.624898 11.670279 10.743377 4.846339 3.497944 28 C 13.002804 11.832539 11.030408 5.046235 2.586958 29 C 12.130146 10.809944 10.111001 4.202919 3.504167 30 C 10.762885 9.495968 8.763810 2.821584 4.822318 31 C 14.403395 13.177315 12.409187 6.442530 1.158729 32 H 2.145497 2.092220 3.114866 8.853880 16.303090 33 H 2.144458 3.227434 2.127677 6.647988 14.112230 34 H 3.964528 4.101683 3.579018 5.750742 13.081139 35 H 6.218450 5.328295 5.865306 7.742296 14.259112 36 H 6.172095 4.653725 4.142683 2.548702 9.697915 37 H 9.250700 8.882415 7.720754 3.332268 7.687273 38 H 11.183563 10.534453 9.463614 4.063535 5.615663 39 H 13.438271 12.582429 11.604830 5.807025 3.475390 40 H 12.606097 11.139259 10.551502 4.838836 3.485981 41 H 10.140437 8.733608 8.109979 2.455087 5.640632 42 H 4.200412 2.485706 2.044704 4.777671 11.970331 43 H 4.005427 3.236774 2.079019 4.667296 11.943224 11 12 13 14 15 11 C 0.000000 12 C 2.084368 0.000000 13 C 3.453666 2.515513 0.000000 14 C 4.238676 3.203893 1.543688 0.000000 15 C 3.950124 3.583902 2.540206 1.563786 0.000000 16 C 4.047874 3.697954 3.551066 2.561546 1.394251 17 C 4.431388 4.636094 4.679880 3.828360 2.391746 18 C 4.790876 5.402976 5.065227 4.355464 2.792068 19 C 4.654013 5.274905 4.384664 3.831836 2.395147 20 C 4.224381 4.438058 3.126195 2.573701 1.390132 21 C 5.579107 4.614354 2.509491 1.468244 2.417519 22 C 6.776633 5.537034 3.597885 2.560632 3.596690 23 C 8.826290 7.257611 5.669563 4.727222 5.820356 24 C 8.985661 7.656487 5.716027 4.781637 5.732989 25 C 10.335740 9.079847 7.032321 6.144636 6.999780 26 C 11.466162 10.067413 8.147207 7.278326 8.210172 27 C 12.718945 11.384721 9.379856 8.532665 9.399218 28 C 12.953150 11.803855 9.638857 8.811833 9.544521 29 C 11.969525 10.980064 8.721954 7.906970 8.531000 30 C 10.633078 9.609962 7.384308 6.537546 7.205177 31 C 14.319850 13.210298 11.009440 10.203916 10.895151 32 H 1.077016 3.123454 4.436404 5.184860 4.686886 33 H 3.141019 1.076018 2.845351 3.323078 3.998174 34 H 4.256312 3.483947 3.781802 2.785357 2.171595 35 H 5.564081 6.350543 6.136157 5.433853 3.870120 36 H 5.821552 5.201374 2.910278 2.183153 2.661125 37 H 9.672979 7.993613 6.580652 5.671295 6.778760 38 H 11.461628 9.915907 8.184428 7.324199 8.351122 39 H 13.599880 12.180310 10.257325 9.419399 10.331318 40 H 12.337216 11.504327 9.172715 8.397420 8.897679 41 H 9.903653 9.044380 6.747925 5.922292 6.464314 42 H 3.734922 3.332095 1.083578 2.172029 2.845722 43 H 4.123624 2.791842 1.088513 2.147068 3.470418 16 17 18 19 20 16 C 0.000000 17 C 1.383171 0.000000 18 C 2.426698 1.394826 0.000000 19 C 2.766889 2.370558 1.373137 0.000000 20 C 2.396524 2.732227 2.382467 1.360428 0.000000 21 C 3.538835 4.675375 4.974567 4.248147 2.981095 22 C 4.473047 5.647799 6.066837 5.454697 4.270574 23 C 6.407168 7.600808 8.197291 7.749586 6.636068 24 C 6.512929 7.601681 7.967721 7.355797 6.277726 25 C 7.810651 8.809991 9.054639 8.384603 7.382932 26 C 8.933923 9.969845 10.307062 9.703784 8.693662 27 C 10.152608 11.125413 11.371079 10.726136 9.771677 28 C 10.382708 11.253538 11.328684 10.594770 9.720919 29 C 9.439653 10.245792 10.206959 9.405067 8.572712 30 C 8.118756 8.982666 9.012953 8.227562 7.327292 31 C 11.739219 12.561735 12.574956 11.823075 11.001173 32 H 4.686520 4.779749 4.964902 4.911153 4.747241 33 H 4.034107 5.125496 6.051899 5.980078 5.056921 34 H 1.079009 2.123646 3.389883 3.844244 3.390790 35 H 3.388219 2.138970 1.084509 2.167489 3.379759 36 H 3.941108 4.860232 4.849924 3.891427 2.678643 37 H 7.259465 8.457290 9.132165 8.755843 7.659927 38 H 8.981194 10.085911 10.560817 10.042078 8.989792 39 H 11.034944 12.032085 12.337469 11.733133 10.767632 40 H 9.850318 10.557964 10.378743 9.516539 8.774544 41 H 7.448084 8.243490 8.161113 7.305252 6.443135 42 H 4.062758 5.012700 5.102512 4.174919 2.928608 43 H 4.393493 5.618338 6.103252 5.446391 4.157546 21 22 23 24 25 21 C 0.000000 22 C 1.382989 0.000000 23 C 3.793313 2.425135 0.000000 24 C 3.527693 2.222281 1.393231 0.000000 25 C 4.798787 3.598195 2.544405 1.468234 0.000000 26 C 6.014920 4.722046 3.012570 2.501498 1.397134 27 C 7.207964 5.974741 4.393311 3.767449 2.414564 28 C 7.398594 6.316007 5.202565 4.255151 2.787130 29 C 6.453793 5.531967 4.952991 3.747461 2.414452 30 C 5.091839 4.150862 3.779690 2.471959 1.397554 31 C 8.776019 7.728159 6.605692 5.683366 4.215363 32 H 6.482577 7.729031 9.837546 9.945138 11.270433 33 H 4.654885 5.337554 6.754482 7.329058 8.778296 34 H 3.863491 4.574901 6.214277 6.549164 7.912528 35 H 5.999121 7.047623 9.122916 8.859583 9.882663 36 H 1.080536 2.085790 4.454952 3.865358 4.915199 37 H 4.836029 3.483763 1.076978 2.224246 2.929448 38 H 6.196309 4.835274 2.706860 2.734985 2.157700 39 H 8.141621 6.862441 5.047702 4.641273 3.394997 40 H 6.931526 6.170553 5.894665 4.612894 3.395145 41 H 4.457648 3.756735 4.047889 2.657614 2.139990 42 H 2.692276 3.893074 6.104013 5.912625 7.102770 43 H 2.833008 3.576694 5.317133 5.503285 6.823555 26 27 28 29 30 26 C 0.000000 27 C 1.382150 0.000000 28 C 2.403972 1.397433 0.000000 29 C 2.783148 2.421409 1.397671 0.000000 30 C 2.410521 2.783454 2.404107 1.381837 0.000000 31 C 3.708893 2.445726 1.428234 2.447987 3.710256 32 H 12.435150 13.667650 13.846940 12.816437 11.497800 33 H 9.653974 11.002608 11.539565 10.824546 9.451874 34 H 8.921831 10.196448 10.566909 9.736683 8.395279 35 H 11.131521 12.147897 12.050131 10.911207 9.773735 36 H 6.238733 7.305345 7.291616 6.200631 4.906420 37 H 2.879376 4.209269 5.252413 5.287079 4.299169 38 H 1.080635 2.125296 3.377181 3.863690 3.396143 39 H 2.142056 1.080013 2.149757 3.398650 3.863443 40 H 3.863253 3.398577 2.149838 1.080128 2.141926 41 H 3.384412 3.863166 3.387648 2.141890 1.079808 42 H 8.298395 9.445356 9.557964 8.544485 7.261982 43 H 7.824083 9.076866 9.442554 8.637004 7.312092 31 32 33 34 35 31 C 0.000000 32 H 15.196742 0.000000 33 H 12.959024 4.152098 0.000000 34 H 11.950759 4.977932 3.567449 0.000000 35 H 13.251624 5.572037 7.018717 4.254201 0.000000 36 H 8.606176 6.624157 5.416401 4.500979 5.820551 37 H 6.583236 10.701816 7.386270 6.958361 10.041457 38 H 4.569027 12.465982 9.397070 8.840195 11.415929 39 H 2.663675 14.569858 11.732952 11.011379 13.115959 40 H 2.666926 13.129098 11.436615 10.247767 11.023237 41 H 4.586871 10.720385 8.995718 7.838192 8.908395 42 H 10.879019 4.573714 3.829404 4.520650 6.136336 43 H 10.817690 5.148685 2.784434 4.427269 7.180680 36 37 38 39 40 36 H 0.000000 37 H 5.529133 0.000000 38 H 6.591207 2.211330 0.000000 39 H 8.303734 4.653839 2.449533 0.000000 40 H 6.521938 6.307768 4.943762 4.288423 0.000000 41 H 4.096291 4.776535 4.284284 4.943172 2.476009 42 H 2.675023 7.076905 8.462854 10.373221 8.883752 43 H 3.386393 6.142343 7.769539 9.892586 9.169812 41 42 43 41 H 0.000000 42 H 6.526692 0.000000 43 H 6.798568 1.780406 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3365139 0.0584504 0.0557224 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.3623651438 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.3271200185 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-47478.chk" B after Tr= 0.004501 -0.004391 0.003601 Rot= 1.000000 0.000091 0.000028 -0.000136 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= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1956. Iteration 1 A*A^-1 deviation from orthogonality is 1.91D-15 for 356 226. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1956. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3194 993. Error on total polarization charges = 0.00602 SCF Done: E(RPW6B95D3) = -1756.79213276 A.U. after 10 cycles NFock= 10 Conv=0.89D-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 0.000209843 -0.000144222 -0.000263378 2 9 0.000133014 0.000141570 0.000151047 3 9 -0.000106036 0.000015668 0.000009071 4 8 0.000143004 -0.000290764 0.000228967 5 1 -0.000136899 0.000015171 -0.000014391 6 7 0.000028481 0.000006473 0.000244286 7 7 0.000069829 0.000032012 -0.000074611 8 7 -0.000091474 -0.000114007 0.000224318 9 7 0.000046950 0.000012494 -0.000004365 10 7 0.000015754 0.000100334 -0.000072892 11 6 -0.000076992 0.000031014 -0.000027113 12 6 0.000044481 -0.000049759 -0.000223096 13 6 0.000050849 0.000065405 -0.000118965 14 6 0.000224769 0.000390524 -0.000326275 15 6 -0.000109697 -0.000310488 0.000118499 16 6 -0.000015310 0.000103187 0.000116959 17 6 -0.000143597 -0.000255504 -0.000145275 18 6 0.000096083 0.000242458 0.000067109 19 6 -0.000031565 -0.000295445 -0.000048574 20 6 -0.000024379 0.000352076 -0.000035077 21 6 -0.000112508 0.000002182 0.000149200 22 6 -0.000170968 0.000151031 0.000041943 23 6 -0.000160733 0.000099611 0.000112838 24 6 0.000121068 -0.000086184 -0.000131976 25 6 0.000031591 -0.000078273 -0.000012298 26 6 -0.000044410 0.000085283 0.000089767 27 6 0.000039958 -0.000067357 -0.000114433 28 6 -0.000026112 0.000223417 0.000053935 29 6 0.000044037 -0.000124699 -0.000120248 30 6 -0.000042497 0.000149001 0.000092362 31 6 -0.000007174 -0.000252583 0.000087832 32 1 -0.000000668 0.000009207 0.000001436 33 1 -0.000045853 -0.000029839 0.000022752 34 1 0.000010569 -0.000024370 -0.000112163 35 1 -0.000006356 0.000009608 0.000001270 36 1 0.000014949 0.000001280 0.000006711 37 1 -0.000020591 0.000016602 0.000011079 38 1 0.000000957 -0.000027285 -0.000004147 39 1 -0.000001818 -0.000011450 0.000019767 40 1 -0.000003334 0.000028239 0.000008880 41 1 0.000009727 -0.000018471 -0.000011009 42 1 0.000051072 -0.000071392 0.000026694 43 1 -0.000008014 -0.000031753 -0.000026436 ------------------------------------------------------------------- Cartesian Forces: Max 0.000390524 RMS 0.000122033 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000479927 RMS 0.000085343 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= -1.69D-05 DEPred=-2.00D-05 R= 8.45D-01 TightC=F SS= 1.41D+00 RLast= 4.73D-02 DXNew= 4.2426D-01 1.4184D-01 Trust test= 8.45D-01 RLast= 4.73D-02 DXMaxT set to 2.52D-01 ITU= 1 1 0 -1 1 0 Eigenvalues --- 0.00509 0.01005 0.01167 0.01198 0.01232 Eigenvalues --- 0.01393 0.01523 0.01620 0.01686 0.01716 Eigenvalues --- 0.01765 0.01841 0.01874 0.01942 0.02081 Eigenvalues --- 0.02105 0.02122 0.02126 0.02163 0.02184 Eigenvalues --- 0.02192 0.02216 0.02226 0.02226 0.02254 Eigenvalues --- 0.02256 0.02259 0.02269 0.02276 0.02292 Eigenvalues --- 0.02339 0.02368 0.02493 0.02508 0.02554 Eigenvalues --- 0.02584 0.03546 0.05278 0.05531 0.06980 Eigenvalues --- 0.07067 0.08044 0.09298 0.12605 0.13002 Eigenvalues --- 0.15685 0.15973 0.15992 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16003 0.16013 0.16048 Eigenvalues --- 0.16268 0.17030 0.20040 0.21858 0.22053 Eigenvalues --- 0.22128 0.22991 0.23459 0.23574 0.23691 Eigenvalues --- 0.23754 0.23962 0.24630 0.24904 0.24940 Eigenvalues --- 0.24978 0.24991 0.24999 0.25335 0.25980 Eigenvalues --- 0.26917 0.27792 0.28166 0.30454 0.34716 Eigenvalues --- 0.34899 0.35251 0.35451 0.35688 0.35784 Eigenvalues --- 0.35864 0.35886 0.35950 0.35974 0.36013 Eigenvalues --- 0.36260 0.36318 0.36382 0.36586 0.38258 Eigenvalues --- 0.40220 0.41286 0.42158 0.42877 0.42915 Eigenvalues --- 0.44353 0.44550 0.45036 0.46075 0.46196 Eigenvalues --- 0.46968 0.47059 0.47288 0.47370 0.48828 Eigenvalues --- 0.49110 0.50842 0.51985 0.52295 0.53133 Eigenvalues --- 0.53833 0.54284 0.54833 0.56499 0.57214 Eigenvalues --- 0.60374 0.64397 1.28734 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 RFO step: Lambda=-1.13999680D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.84408 0.15455 0.00137 Iteration 1 RMS(Cart)= 0.00516807 RMS(Int)= 0.00000737 Iteration 2 RMS(Cart)= 0.00001315 RMS(Int)= 0.00000019 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34356 0.00007 -0.00015 0.00073 0.00058 3.34414 R2 3.19321 0.00012 -0.00017 0.00084 0.00067 3.19388 R3 2.53828 -0.00025 0.00011 -0.00070 -0.00059 2.53769 R4 2.57892 -0.00006 0.00001 -0.00010 -0.00009 2.57883 R5 1.82247 0.00013 -0.00021 0.00092 0.00070 1.82317 R6 2.66256 0.00026 -0.00008 0.00074 0.00066 2.66323 R7 2.56528 0.00002 0.00004 -0.00013 -0.00008 2.56520 R8 2.48684 -0.00018 0.00000 -0.00020 -0.00019 2.48664 R9 2.55356 0.00007 -0.00010 0.00046 0.00037 2.55393 R10 2.48848 -0.00004 0.00001 -0.00006 -0.00006 2.48842 R11 2.54270 0.00005 -0.00005 0.00020 0.00016 2.54285 R12 2.71746 -0.00016 0.00005 -0.00045 -0.00040 2.71706 R13 2.52456 -0.00011 0.00001 -0.00019 -0.00018 2.52438 R14 2.53356 -0.00006 0.00003 -0.00018 -0.00015 2.53341 R15 2.18968 -0.00003 0.00002 -0.00007 -0.00006 2.18962 R16 2.03527 0.00000 -0.00006 0.00022 0.00016 2.03543 R17 2.03338 0.00004 -0.00005 0.00026 0.00021 2.03359 R18 2.91715 -0.00000 0.00010 -0.00042 -0.00031 2.91683 R19 2.04767 -0.00005 -0.00006 0.00018 0.00011 2.04778 R20 2.05699 0.00000 -0.00008 0.00026 0.00018 2.05717 R21 2.95513 0.00002 0.00030 -0.00091 -0.00061 2.95452 R22 2.77458 -0.00002 -0.00015 0.00057 0.00042 2.77500 R23 2.63475 0.00001 -0.00002 0.00009 0.00007 2.63482 R24 2.62697 0.00024 0.00007 0.00020 0.00027 2.62724 R25 2.61381 0.00001 -0.00003 0.00012 0.00010 2.61391 R26 2.03903 0.00003 -0.00005 0.00026 0.00020 2.03924 R27 2.63584 0.00007 0.00001 0.00010 0.00010 2.63594 R28 2.59485 -0.00021 0.00009 -0.00063 -0.00054 2.59431 R29 2.04943 0.00001 -0.00003 0.00012 0.00009 2.04951 R30 2.57084 -0.00014 0.00004 -0.00032 -0.00028 2.57056 R31 2.61347 -0.00021 -0.00004 -0.00020 -0.00024 2.61323 R32 2.04192 0.00000 -0.00003 0.00004 0.00000 2.04192 R33 2.63283 -0.00007 0.00006 -0.00031 -0.00025 2.63257 R34 2.03519 -0.00000 -0.00004 0.00013 0.00009 2.03528 R35 2.77456 0.00001 0.00002 -0.00003 -0.00001 2.77455 R36 2.64020 -0.00001 0.00003 -0.00011 -0.00008 2.64012 R37 2.64100 0.00007 0.00001 0.00011 0.00011 2.64111 R38 2.61188 -0.00010 0.00000 -0.00018 -0.00018 2.61171 R39 2.04210 0.00003 -0.00007 0.00029 0.00022 2.04232 R40 2.64077 0.00004 0.00001 0.00004 0.00005 2.64081 R41 2.04093 0.00002 -0.00005 0.00022 0.00017 2.04109 R42 2.64122 0.00003 0.00001 -0.00000 0.00001 2.64123 R43 2.69897 -0.00004 -0.00002 -0.00002 -0.00004 2.69893 R44 2.61129 -0.00007 -0.00001 -0.00009 -0.00010 2.61120 R45 2.04115 0.00003 -0.00005 0.00023 0.00018 2.04133 R46 2.04054 -0.00000 -0.00004 0.00013 0.00009 2.04063 A1 1.55330 -0.00015 0.00001 -0.00043 -0.00042 1.55288 A2 1.90027 -0.00007 0.00027 -0.00128 -0.00101 1.89926 A3 1.78802 0.00008 -0.00022 0.00104 0.00082 1.78884 A4 1.78385 -0.00003 -0.00026 0.00097 0.00071 1.78456 A5 1.91533 -0.00000 0.00017 -0.00061 -0.00044 1.91489 A6 2.10299 0.00002 0.00004 0.00000 0.00004 2.10303 A7 2.25617 -0.00002 -0.00022 0.00063 0.00041 2.25658 A8 1.95911 -0.00012 -0.00006 -0.00018 -0.00024 1.95887 A9 2.01211 -0.00003 0.00027 -0.00116 -0.00088 2.01123 A10 2.14996 0.00002 -0.00012 0.00056 0.00044 2.15040 A11 2.12109 0.00000 -0.00015 0.00059 0.00044 2.12153 A12 1.92531 -0.00003 0.00003 -0.00024 -0.00021 1.92510 A13 2.21866 0.00002 0.00002 0.00005 0.00008 2.21874 A14 2.13922 0.00000 -0.00006 0.00019 0.00013 2.13935 A15 1.93509 -0.00015 0.00001 -0.00058 -0.00057 1.93452 A16 1.87678 0.00008 0.00015 0.00049 0.00064 1.87742 A17 1.91946 -0.00001 -0.00021 -0.00007 -0.00029 1.91918 A18 1.92508 0.00011 0.00022 0.00014 0.00036 1.92545 A19 1.88607 0.00000 -0.00013 -0.00009 -0.00022 1.88585 A20 1.92168 -0.00003 -0.00004 0.00012 0.00008 1.92176 A21 1.83316 -0.00014 -0.00013 -0.00029 -0.00042 1.83275 A22 1.94314 0.00008 0.00014 -0.00059 -0.00045 1.94269 A23 1.96129 -0.00012 -0.00018 -0.00115 -0.00132 1.95997 A24 1.91391 0.00018 0.00016 0.00074 0.00090 1.91482 A25 1.96926 0.00016 -0.00008 0.00123 0.00115 1.97041 A26 1.84495 -0.00014 0.00009 0.00009 0.00018 1.84513 A27 2.09224 0.00006 -0.00015 0.00028 0.00012 2.09236 A28 2.11367 0.00004 0.00023 -0.00029 -0.00006 2.11361 A29 2.07329 -0.00010 -0.00006 -0.00005 -0.00011 2.07318 A30 2.07500 0.00003 0.00002 0.00010 0.00013 2.07513 A31 2.13448 0.00006 -0.00006 0.00033 0.00027 2.13475 A32 2.07133 -0.00010 0.00007 -0.00061 -0.00054 2.07080 A33 2.06669 0.00002 -0.00006 0.00028 0.00021 2.06690 A34 2.08969 -0.00002 0.00005 -0.00022 -0.00017 2.08952 A35 2.12486 0.00000 0.00000 -0.00000 0.00000 2.12486 A36 2.05658 -0.00005 0.00007 -0.00045 -0.00038 2.05620 A37 2.07194 0.00003 -0.00004 0.00028 0.00024 2.07218 A38 2.15246 0.00002 -0.00002 0.00016 0.00013 2.15259 A39 2.11674 0.00015 -0.00016 0.00097 0.00080 2.11754 A40 2.05697 0.00007 0.00009 0.00006 0.00015 2.05711 A41 2.11120 -0.00003 -0.00022 0.00051 0.00029 2.11149 A42 2.11353 -0.00004 0.00012 -0.00053 -0.00041 2.11312 A43 2.23033 -0.00048 -0.00017 -0.00111 -0.00127 2.22905 A44 2.04287 0.00024 0.00009 0.00067 0.00076 2.04363 A45 2.00979 0.00024 0.00008 0.00042 0.00050 2.01029 A46 1.96599 0.00016 0.00006 0.00026 0.00032 1.96631 A47 2.19244 -0.00035 -0.00013 -0.00055 -0.00068 2.19176 A48 2.12358 0.00018 0.00006 0.00027 0.00034 2.12391 A49 1.94744 0.00002 0.00003 -0.00002 0.00001 1.94745 A50 2.10221 0.00001 -0.00009 0.00038 0.00029 2.10250 A51 2.23348 -0.00004 0.00006 -0.00035 -0.00029 2.23319 A52 1.99889 0.00008 -0.00004 0.00038 0.00033 1.99922 A53 2.09342 -0.00001 0.00007 -0.00026 -0.00019 2.09323 A54 2.19082 -0.00007 -0.00003 -0.00012 -0.00015 2.19067 A55 2.12234 -0.00002 -0.00008 0.00018 0.00010 2.12244 A56 2.08032 0.00004 0.00003 0.00003 0.00006 2.08038 A57 2.08052 -0.00002 0.00005 -0.00021 -0.00016 2.08036 A58 2.10542 0.00003 -0.00003 0.00016 0.00014 2.10556 A59 2.10441 -0.00001 0.00005 -0.00022 -0.00016 2.10425 A60 2.07333 -0.00001 -0.00003 0.00005 0.00003 2.07335 A61 2.08976 0.00001 -0.00005 0.00021 0.00015 2.08991 A62 2.10172 -0.00000 -0.00002 0.00008 0.00005 2.10177 A63 2.09171 -0.00001 0.00008 -0.00028 -0.00021 2.09150 A64 2.09551 -0.00004 0.00010 -0.00045 -0.00035 2.09516 A65 2.09238 -0.00005 -0.00005 0.00003 -0.00002 2.09236 A66 2.09529 0.00009 -0.00005 0.00042 0.00037 2.09566 A67 2.09004 0.00003 -0.00007 0.00035 0.00028 2.09032 A68 2.09133 -0.00002 0.00009 -0.00036 -0.00028 2.09105 A69 2.10181 -0.00001 -0.00001 0.00001 -0.00000 2.10181 A70 2.10512 -0.00002 -0.00000 -0.00006 -0.00006 2.10505 A71 2.07587 -0.00001 0.00007 -0.00031 -0.00024 2.07563 A72 2.10220 0.00003 -0.00007 0.00037 0.00030 2.10250 A73 3.13730 0.00026 0.00086 0.00849 0.00935 3.14665 A74 3.14120 0.00001 0.00006 0.00017 0.00023 3.14142 D1 -0.00493 0.00007 0.00052 0.00122 0.00174 -0.00320 D2 3.08487 0.00006 0.00039 0.00091 0.00131 3.08618 D3 -0.00067 -0.00008 -0.00057 -0.00111 -0.00168 -0.00235 D4 3.13070 -0.00003 -0.00016 -0.00054 -0.00070 3.13000 D5 -2.87020 -0.00004 -0.00074 0.00296 0.00222 -2.86798 D6 -0.80005 0.00013 -0.00055 0.00337 0.00282 -0.79723 D7 1.26580 -0.00007 -0.00045 0.00231 0.00186 1.26766 D8 0.00367 0.00003 0.00006 0.00058 0.00064 0.00431 D9 3.13871 -0.00000 0.00008 -0.00035 -0.00027 3.13843 D10 -0.01299 -0.00002 -0.00003 -0.00024 -0.00027 -0.01326 D11 3.13104 -0.00003 0.00003 -0.00115 -0.00111 3.12992 D12 -0.01467 0.00002 0.00003 0.00048 0.00050 -0.01416 D13 -3.02749 0.00002 0.00011 0.00025 0.00036 -3.02713 D14 0.00682 -0.00003 -0.00005 -0.00066 -0.00072 0.00610 D15 -3.12834 -0.00000 -0.00008 0.00025 0.00018 -3.12816 D16 0.01834 -0.00000 0.00001 -0.00016 -0.00016 0.01818 D17 -3.12556 0.00002 -0.00006 0.00070 0.00064 -3.12492 D18 3.01651 0.00000 -0.00005 0.00001 -0.00004 3.01646 D19 -0.12739 0.00002 -0.00012 0.00087 0.00075 -0.12664 D20 1.74078 0.00008 0.00051 0.00009 0.00060 1.74138 D21 -0.36501 -0.00002 0.00013 -0.00004 0.00009 -0.36492 D22 -2.45754 -0.00002 0.00021 -0.00044 -0.00023 -2.45777 D23 -1.24404 0.00007 0.00056 -0.00006 0.00050 -1.24354 D24 2.93336 -0.00002 0.00019 -0.00019 -0.00001 2.93335 D25 0.84082 -0.00002 0.00027 -0.00059 -0.00032 0.84050 D26 0.00936 -0.00005 -0.00031 -0.00099 -0.00129 0.00807 D27 -3.08277 -0.00002 -0.00018 -0.00067 -0.00085 -3.08362 D28 -0.01008 -0.00001 -0.00014 0.00013 -0.00001 -0.01010 D29 -3.14080 0.00001 0.00013 0.00014 0.00027 -3.14053 D30 1.21274 0.00001 -0.00228 -0.00026 -0.00253 1.21021 D31 -0.87697 -0.00010 -0.00245 0.00022 -0.00223 -0.87920 D32 -2.92839 -0.00014 -0.00262 -0.00114 -0.00377 -2.93216 D33 -2.99353 0.00008 -0.00194 0.00007 -0.00187 -2.99539 D34 1.19994 -0.00002 -0.00211 0.00055 -0.00156 1.19838 D35 -0.85147 -0.00006 -0.00228 -0.00082 -0.00310 -0.85457 D36 -0.89204 0.00011 -0.00194 0.00025 -0.00169 -0.89373 D37 -2.98175 0.00000 -0.00211 0.00073 -0.00139 -2.98314 D38 1.25002 -0.00004 -0.00228 -0.00064 -0.00293 1.24709 D39 -0.06530 -0.00013 -0.00000 -0.00513 -0.00513 -0.07044 D40 -3.10993 -0.00014 -0.00016 -0.00440 -0.00456 -3.11448 D41 1.95576 -0.00015 0.00002 -0.00538 -0.00536 1.95040 D42 -1.08886 -0.00016 -0.00013 -0.00465 -0.00478 -1.09364 D43 -2.19982 0.00006 0.00007 -0.00345 -0.00337 -2.20319 D44 1.03874 0.00005 -0.00008 -0.00271 -0.00280 1.03594 D45 0.09097 -0.00006 -0.00015 -0.00123 -0.00138 0.08959 D46 -3.02804 -0.00005 -0.00031 -0.00036 -0.00068 -3.02871 D47 -1.97776 0.00009 0.00019 -0.00091 -0.00072 -1.97847 D48 1.18642 0.00010 0.00003 -0.00004 -0.00001 1.18641 D49 2.21383 -0.00013 -0.00002 -0.00257 -0.00259 2.21124 D50 -0.90518 -0.00011 -0.00019 -0.00170 -0.00188 -0.90707 D51 -3.07624 0.00000 -0.00014 0.00065 0.00051 -3.07573 D52 -0.00954 -0.00005 0.00031 -0.00211 -0.00180 -0.01134 D53 -0.02938 0.00002 0.00003 -0.00008 -0.00005 -0.02943 D54 3.03732 -0.00003 0.00048 -0.00284 -0.00236 3.03496 D55 0.05140 -0.00005 0.00043 -0.00161 -0.00118 0.05023 D56 3.13490 -0.00000 0.00014 -0.00084 -0.00069 3.13421 D57 -2.99425 -0.00007 0.00028 -0.00090 -0.00062 -2.99487 D58 0.08924 -0.00002 -0.00001 -0.00013 -0.00014 0.08911 D59 3.14019 -0.00001 0.00007 -0.00063 -0.00056 3.13963 D60 -0.06868 -0.00000 -0.00008 0.00038 0.00030 -0.06838 D61 0.07075 0.00003 -0.00036 0.00199 0.00163 0.07238 D62 -3.13813 0.00004 -0.00051 0.00300 0.00249 -3.13563 D63 -3.10311 0.00000 -0.00004 0.00052 0.00048 -3.10263 D64 0.10746 0.00001 -0.00010 0.00063 0.00054 0.10800 D65 0.10664 -0.00001 0.00011 -0.00052 -0.00041 0.10623 D66 -2.96598 -0.00000 0.00006 -0.00041 -0.00035 -2.96633 D67 -0.04617 0.00001 -0.00009 0.00032 0.00023 -0.04593 D68 3.02303 0.00000 -0.00003 0.00021 0.00017 3.02320 D69 3.03070 0.00006 -0.00025 0.00077 0.00052 3.03123 D70 -0.05098 0.00000 0.00004 -0.00001 0.00003 -0.05095 D71 0.09406 0.00000 0.00003 -0.00008 -0.00005 0.09401 D72 -3.10370 -0.00002 -0.00011 -0.00041 -0.00052 -3.10422 D73 -3.06975 -0.00001 0.00019 -0.00093 -0.00074 -3.07050 D74 0.01567 -0.00003 0.00006 -0.00127 -0.00121 0.01446 D75 0.00622 0.00007 0.00054 0.00082 0.00137 0.00759 D76 3.13624 0.00004 0.00026 0.00081 0.00107 3.13730 D77 -3.12419 0.00001 0.00009 0.00019 0.00029 -3.12390 D78 0.00583 -0.00001 -0.00019 0.00017 -0.00002 0.00581 D79 -3.05531 -0.00002 -0.00011 -0.00073 -0.00084 -3.05615 D80 0.08590 -0.00002 -0.00008 -0.00065 -0.00074 0.08517 D81 0.09844 0.00000 0.00018 -0.00071 -0.00053 0.09791 D82 -3.04354 0.00001 0.00021 -0.00064 -0.00042 -3.04396 D83 -3.13843 0.00000 0.00001 0.00004 0.00005 -3.13838 D84 0.01077 0.00000 -0.00002 0.00012 0.00010 0.01086 D85 0.00354 -0.00000 -0.00002 -0.00003 -0.00005 0.00349 D86 -3.13045 -0.00000 -0.00005 0.00004 -0.00001 -3.13045 D87 3.13869 -0.00000 -0.00000 -0.00007 -0.00008 3.13862 D88 -0.00168 -0.00000 0.00001 -0.00018 -0.00017 -0.00185 D89 -0.00327 0.00000 0.00003 -0.00000 0.00002 -0.00325 D90 3.13955 0.00000 0.00004 -0.00011 -0.00007 3.13948 D91 -0.00133 0.00000 0.00000 0.00006 0.00006 -0.00127 D92 -3.14027 0.00000 -0.00001 0.00004 0.00004 -3.14024 D93 3.13280 0.00000 0.00003 -0.00002 0.00001 3.13281 D94 -0.00615 0.00000 0.00002 -0.00003 -0.00001 -0.00616 D95 -0.00120 -0.00000 0.00001 -0.00005 -0.00003 -0.00124 D96 -3.14152 -0.00000 0.00000 -0.00011 -0.00010 3.14157 D97 3.13776 0.00000 0.00003 -0.00004 -0.00001 3.13775 D98 -0.00255 -0.00000 0.00001 -0.00009 -0.00008 -0.00264 D99 0.00147 -0.00000 -0.00001 0.00001 0.00000 0.00147 D100 -3.14097 -0.00000 -0.00001 0.00002 0.00000 -3.14097 D101 -3.14140 0.00000 -0.00000 0.00007 0.00007 -3.14133 D102 -0.00066 0.00000 -0.00000 0.00007 0.00007 -0.00059 D103 0.00079 -0.00000 -0.00001 0.00001 0.00000 0.00079 D104 3.14114 0.00000 -0.00002 0.00012 0.00010 3.14123 D105 -3.13995 0.00000 -0.00001 0.00001 0.00000 -3.13995 D106 0.00040 0.00000 -0.00002 0.00012 0.00010 0.00049 Item Value Threshold Converged? Maximum Force 0.000480 0.000002 NO RMS Force 0.000085 0.000001 NO Maximum Displacement 0.024383 0.000006 NO RMS Displacement 0.005168 0.000004 NO Predicted change in Energy=-5.701538D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.229650 5.330072 7.763464 2 9 0 -0.201998 7.357791 1.466241 3 9 0 3.055355 10.102416 4.837411 4 8 0 2.793849 5.892737 5.091638 5 1 0 1.846164 5.714687 5.060146 6 7 0 4.823555 6.249761 1.486051 7 7 0 4.795163 8.245376 2.543176 8 7 0 4.712585 7.232159 3.433722 9 7 0 1.924374 7.702589 8.771284 10 7 0 -0.168142 9.205266 15.903479 11 6 0 4.863763 7.603577 1.395398 12 6 0 4.717676 6.054341 2.783020 13 6 0 4.477588 7.502057 4.826280 14 6 0 2.992020 7.284952 5.184629 15 6 0 2.086641 8.056690 4.170171 16 6 0 1.291487 7.348239 3.270247 17 6 0 0.558833 8.049716 2.329795 18 6 0 0.532721 9.444223 2.310852 19 6 0 1.360662 10.112212 3.178623 20 6 0 2.142491 9.442038 4.067426 21 6 0 2.641410 7.810320 6.510318 22 6 0 2.259009 7.094426 7.629949 23 6 0 1.764906 5.490539 9.380497 24 6 0 1.654812 6.828774 9.751615 25 6 0 1.266454 7.316056 11.081059 26 6 0 1.075862 6.442185 12.154318 27 6 0 0.706605 6.922346 13.396565 28 6 0 0.523215 8.295152 13.582749 29 6 0 0.714408 9.177704 12.515955 30 6 0 1.083284 8.687578 11.277795 31 6 0 0.141600 8.794613 14.865208 32 1 0 4.952429 8.129798 0.459783 33 1 0 4.644704 5.109931 3.293727 34 1 0 1.280485 6.269744 3.235305 35 1 0 -0.180698 9.943505 1.664313 36 1 0 2.661098 8.883419 6.635343 37 1 0 1.584435 4.618264 9.985928 38 1 0 1.221524 5.378586 12.029574 39 1 0 0.561414 6.243713 14.224209 40 1 0 0.572178 10.238201 12.664272 41 1 0 1.233682 9.359238 10.445726 42 1 0 4.763274 8.530570 5.012866 43 1 0 5.074475 6.830441 5.440874 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.048374 0.000000 3 F 5.658519 5.432136 0.000000 4 O 2.788112 4.925950 4.225448 0.000000 5 H 2.757338 4.450945 4.556744 0.964781 0.000000 6 N 6.854202 5.146290 5.403804 4.153002 4.682448 7 N 6.506324 5.188373 3.426229 4.004350 4.629916 8 N 5.341308 5.295271 3.599324 2.867801 3.628271 9 N 2.595714 7.616036 4.744854 4.191819 4.210749 10 N 9.328793 14.555004 11.560868 11.689403 11.568035 11 C 7.256696 5.072215 4.621903 4.568775 5.109226 12 C 5.614237 5.257004 4.834330 3.009475 3.680524 13 C 4.289265 5.762742 2.963906 2.344205 3.189636 14 C 3.324628 4.902394 2.839485 1.409319 1.947874 15 C 4.512942 3.610757 2.359790 2.456000 2.516915 16 C 5.014194 2.342013 3.626669 2.773633 2.485940 17 C 6.301813 1.342888 4.090762 4.156396 3.816333 18 C 7.038237 2.367779 3.630482 5.045643 4.815930 19 C 6.681674 3.600138 2.371425 4.849497 4.807709 20 C 5.529607 4.075153 1.364660 3.751108 3.868649 21 C 2.809190 5.807966 2.867695 2.390191 2.669661 22 C 1.769643 6.642079 4.180962 2.858870 2.945846 23 C 1.690128 8.366050 6.601083 4.428860 4.326924 24 C 2.555248 8.507351 6.068578 4.887633 4.825731 25 C 3.984761 9.726398 7.067327 6.342866 6.257143 26 C 4.674145 10.803067 8.417411 7.289365 7.172858 27 C 6.048705 11.972795 9.428074 8.624877 8.500171 28 C 6.750385 12.174332 9.282180 9.111879 9.002430 29 C 6.299714 11.236016 8.080542 8.380666 8.298339 30 C 4.993749 9.984331 6.882541 7.000408 6.933918 31 C 8.172990 13.480165 10.524116 10.534609 10.417807 32 H 8.282255 5.308207 5.162726 5.578349 6.053510 33 H 5.085224 5.646513 5.462042 2.696467 3.364194 34 H 4.721029 2.551703 4.517331 2.424537 1.989504 35 H 8.018302 2.593376 4.534957 6.083025 5.789883 36 H 3.753010 6.102825 2.207702 3.368208 3.631284 37 H 2.421223 9.125866 7.664643 5.200101 5.053115 38 H 4.383876 10.841018 8.797995 7.132427 7.005430 39 H 6.734908 12.829253 10.450900 9.408019 9.268792 40 H 7.131260 11.588443 8.212451 9.009088 8.939124 41 H 4.941727 9.311183 5.943400 6.566355 6.531643 42 H 4.922218 6.213524 2.327761 3.292871 4.054746 43 H 3.967185 6.626988 3.891893 2.490483 3.436838 6 7 8 9 10 6 N 0.000000 7 N 2.258495 0.000000 8 N 2.184226 1.351481 0.000000 9 N 7.974370 6.879343 6.040281 0.000000 10 N 15.540729 14.284728 13.535490 7.583196 0.000000 11 C 1.357444 1.316817 2.077395 7.940623 15.439232 12 C 1.315875 2.205486 1.345621 6.810181 14.350818 13 C 3.584002 2.421970 1.437806 4.703421 12.132109 14 C 4.255070 3.339313 2.455363 3.765419 11.338781 15 C 4.237946 3.165249 2.849174 4.617570 12.003074 16 C 4.106765 3.689070 3.426969 5.548650 12.852144 17 C 4.705273 4.246211 4.375010 6.593784 13.642166 18 C 5.412591 4.433917 4.860590 6.834264 13.612781 19 C 5.456643 3.960387 4.426643 6.115710 12.848414 20 C 4.903287 3.285118 3.448265 5.019914 12.061809 21 C 5.695644 4.534991 3.753596 2.374386 9.903076 22 C 6.711024 5.799312 4.862852 1.335847 8.876824 23 C 8.500237 7.969977 6.861938 2.299943 7.751462 24 C 8.871061 7.989377 7.030538 1.340621 6.842245 25 C 10.288544 9.284981 8.388363 2.432556 5.374282 26 C 11.309030 10.462254 9.481488 3.708573 4.820619 27 C 12.619905 11.673164 10.742537 4.846129 3.501646 28 C 13.000256 11.837406 11.031026 5.046244 2.586903 29 C 12.129168 10.815641 10.112246 4.202683 3.500711 30 C 10.761544 9.500902 8.764676 2.821389 4.819857 31 C 14.401347 13.182935 12.410239 6.442570 1.158699 32 H 2.145780 2.092515 3.115701 8.856222 16.305969 33 H 2.144502 3.227535 2.127923 6.642718 14.104649 34 H 3.951410 4.090859 3.570004 5.754537 13.084282 35 H 6.222384 5.330594 5.867403 7.743517 14.258295 36 H 6.174753 4.659094 4.145556 2.549385 9.695696 37 H 9.241298 8.880274 7.716812 3.332264 7.689572 38 H 11.175842 10.534757 9.461073 4.063427 5.619769 39 H 13.432295 12.584825 11.603614 5.806925 3.481809 40 H 12.606922 11.146368 10.553782 4.838710 3.479582 41 H 10.140602 8.739286 8.111439 2.454649 5.637010 42 H 4.200494 2.486307 2.045028 4.782322 11.974119 43 H 4.005093 3.236774 2.078702 4.666412 11.941144 11 12 13 14 15 11 C 0.000000 12 C 2.084939 0.000000 13 C 3.454039 2.515638 0.000000 14 C 4.238304 3.203127 1.543522 0.000000 15 C 3.951846 3.585518 2.540615 1.563463 0.000000 16 C 4.042452 3.694637 3.549104 2.561382 1.394287 17 C 4.427704 4.634967 4.678569 3.828230 2.391910 18 C 4.794159 5.406302 5.065705 4.355364 2.792308 19 C 4.663138 5.281323 4.386674 3.831291 2.394866 20 C 4.233791 4.444971 3.129227 2.573492 1.390275 21 C 5.580681 4.613794 2.510490 1.468465 2.417593 22 C 6.775958 5.533493 3.598447 2.559921 3.595237 23 C 8.822111 7.250064 5.669721 4.725572 5.816884 24 C 8.984656 7.651287 5.716668 4.780541 5.731210 25 C 10.336118 9.075258 7.033366 6.143812 6.998687 26 C 11.465225 10.061534 8.148326 7.277258 8.208222 27 C 12.719043 11.379344 9.381160 8.531735 9.397743 28 C 12.955700 11.800376 9.640633 8.811578 9.544516 29 C 11.973379 10.977776 8.723555 7.906855 8.531811 30 C 10.636204 9.607494 7.385716 6.537377 7.205766 31 C 14.323169 13.207151 11.011429 10.203802 10.895482 32 H 1.077101 3.124110 4.436872 5.184703 4.688824 33 H 3.141641 1.076130 2.845859 3.322288 3.999404 34 H 4.243142 3.473507 3.777733 2.785654 2.171875 35 H 5.567240 6.353831 6.136638 5.433844 3.870429 36 H 5.826384 5.203229 2.912131 2.183844 2.662809 37 H 9.667642 7.985074 6.580924 5.669655 6.774807 38 H 11.458716 9.908505 8.185262 7.322715 8.348106 39 H 13.599185 12.174202 10.258700 9.418388 10.329418 40 H 12.342871 11.503433 9.174575 8.397760 8.899569 41 H 9.907990 9.043098 6.749091 5.922293 6.465815 42 H 3.735705 3.332567 1.083638 2.172190 2.845885 43 H 4.124077 2.791742 1.088608 2.146825 3.470666 16 17 18 19 20 16 C 0.000000 17 C 1.383222 0.000000 18 C 2.426791 1.394880 0.000000 19 C 2.766357 2.370091 1.372852 0.000000 20 C 2.396601 2.732379 2.382628 1.360280 0.000000 21 C 3.540321 4.676667 4.975110 4.247260 2.979790 22 C 4.472977 5.647550 6.065839 5.452373 4.268071 23 C 6.403930 7.597131 8.193276 7.745097 6.632167 24 C 6.512294 7.601005 7.966467 7.353347 6.275108 25 C 7.810918 8.810426 9.054501 8.383070 7.380941 26 C 8.932757 9.968588 10.305390 9.701202 8.691067 27 C 10.152132 11.125026 11.370274 10.724243 9.769517 28 C 10.384343 11.255687 11.330318 10.594757 9.720019 29 C 9.442620 10.249606 10.210199 9.406206 8.572452 30 C 8.121453 8.986024 9.015636 8.228190 7.326701 31 C 11.741267 12.564455 12.577234 11.823640 11.000674 32 H 4.681030 4.775672 4.968701 4.921671 4.757396 33 H 4.031705 5.125022 6.054795 5.985065 5.062295 34 H 1.079117 2.123448 3.389850 3.843723 3.391007 35 H 3.388474 2.139207 1.084556 2.167345 3.379885 36 H 3.944171 4.863365 4.852392 3.892297 2.678657 37 H 7.255270 8.452402 9.127035 8.750597 7.655644 38 H 8.978320 10.082649 10.557339 10.038222 8.986413 39 H 11.033688 12.030742 12.335808 11.730689 10.765191 40 H 9.854795 10.563667 10.383894 9.519197 8.775279 41 H 7.452178 8.248552 8.165460 7.307112 6.443253 42 H 4.060534 5.010730 5.102276 4.176578 2.931405 43 H 4.392122 5.617514 6.103804 5.447954 4.159727 21 22 23 24 25 21 C 0.000000 22 C 1.382862 0.000000 23 C 3.793095 2.425079 0.000000 24 C 3.527437 2.221956 1.393098 0.000000 25 C 4.798591 3.597839 2.544186 1.468227 0.000000 26 C 6.014771 4.721776 3.012391 2.501524 1.397090 27 C 7.207799 5.974398 4.393049 3.767429 2.414541 28 C 7.398722 6.315896 5.202554 4.255393 2.787379 29 C 6.453739 5.531626 4.952759 3.747453 2.414417 30 C 5.091775 4.150571 3.779604 2.472048 1.397615 31 C 8.776222 7.728067 6.605610 5.683588 4.215591 32 H 6.484740 7.729023 9.833877 9.945103 11.272094 33 H 4.653144 5.332222 6.744396 7.321079 8.770525 34 H 3.866679 4.577173 6.213309 6.550948 7.915227 35 H 5.999878 7.046860 9.118869 8.858616 9.882957 36 H 1.080537 2.086004 4.455409 3.865919 4.915898 37 H 4.835937 3.483829 1.077024 2.224008 2.928909 38 H 6.196094 4.834995 2.706548 2.734937 2.157659 39 H 8.141545 6.862201 5.047496 4.641327 3.395054 40 H 6.931628 6.170342 5.894580 4.613010 3.395219 41 H 4.457385 3.756231 4.047684 2.657516 2.139933 42 H 2.695075 3.896534 6.108044 5.917295 7.108147 43 H 2.832610 3.576114 5.316880 5.502416 6.822649 26 27 28 29 30 26 C 0.000000 27 C 1.382057 0.000000 28 C 2.404021 1.397459 0.000000 29 C 2.782892 2.421193 1.397678 0.000000 30 C 2.410422 2.783364 2.404265 1.381786 0.000000 31 C 3.708865 2.445716 1.428213 2.448236 3.710493 32 H 12.435352 13.669137 13.851264 12.822254 11.502643 33 H 9.644772 10.993672 11.532402 10.818664 9.446090 34 H 8.923027 10.198354 10.570966 9.742029 8.400384 35 H 11.130067 12.147445 12.052455 10.915392 9.777220 36 H 6.239526 7.306160 7.292671 6.201435 4.907159 37 H 2.878759 4.208542 5.251934 5.286443 4.298766 38 H 1.080751 2.125325 3.377329 3.863552 3.396132 39 H 2.142077 1.080101 2.149728 3.398506 3.863441 40 H 3.863093 3.398414 2.149753 1.080223 2.141957 41 H 3.384286 3.863121 3.387913 2.142066 1.079855 42 H 8.304138 9.451421 9.564330 8.550347 7.267483 43 H 7.823681 9.076330 9.441900 8.635774 7.310828 31 32 33 34 35 31 C 0.000000 32 H 15.202050 0.000000 33 H 12.951989 4.152773 0.000000 34 H 11.955194 4.964524 3.559010 0.000000 35 H 13.254714 5.575789 7.021604 4.254361 0.000000 36 H 8.607348 6.629908 5.416669 4.505291 5.823291 37 H 6.582632 10.696808 7.375130 6.956341 10.036092 38 H 4.569059 12.463903 9.386445 8.839502 11.412420 39 H 2.663496 14.570441 11.723232 11.012436 13.114502 40 H 2.667108 13.137028 11.432049 10.254548 11.029630 41 H 4.587294 10.726587 8.991262 7.844574 8.913756 42 H 10.885689 4.574600 3.830179 4.516734 6.136126 43 H 10.817083 5.149222 2.784798 4.424170 7.181254 36 37 38 39 40 36 H 0.000000 37 H 5.529664 0.000000 38 H 6.591962 2.210493 0.000000 39 H 8.304674 4.653137 2.449616 0.000000 40 H 6.522806 6.307289 4.943719 4.288293 0.000000 41 H 4.096699 4.776116 4.284194 4.943215 2.476309 42 H 2.678820 7.081137 8.468363 10.379508 8.889617 43 H 3.386128 6.142608 7.769432 9.892368 9.168478 41 42 43 41 H 0.000000 42 H 6.531514 0.000000 43 H 6.796694 1.780583 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3367353 0.0584633 0.0557251 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.5297899815 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.4945406106 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-47478.chk" B after Tr= 0.003229 -0.001183 0.000820 Rot= 1.000000 0.000027 -0.000005 -0.000123 Ang= 0.01 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 7409 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 7409 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2108. Iteration 1 A*A^-1 deviation from orthogonality is 2.90D-15 for 1690 217. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2108. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2813 1299. Error on total polarization charges = 0.00602 SCF Done: E(RPW6B95D3) = -1756.79213524 A.U. after 10 cycles NFock= 10 Conv=0.55D-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 -0.000006832 -0.000041068 0.000054929 2 9 0.000002761 -0.000009309 0.000035966 3 9 0.000027528 0.000007905 -0.000058551 4 8 -0.000222002 -0.000192303 0.000096548 5 1 0.000198801 0.000015283 -0.000051849 6 7 -0.000029783 -0.000229598 -0.000038694 7 7 -0.000022932 0.000246378 0.000098395 8 7 0.000025266 0.000050894 -0.000249586 9 7 -0.000011324 0.000003500 -0.000068658 10 7 -0.000013020 -0.000209730 0.000125883 11 6 0.000019544 -0.000134293 0.000347960 12 6 0.000016405 -0.000002963 -0.000181999 13 6 0.000014427 0.000037489 0.000008847 14 6 0.000033464 0.000204514 -0.000079131 15 6 -0.000039680 -0.000081318 0.000032842 16 6 0.000011852 0.000019800 -0.000014790 17 6 -0.000003116 -0.000090345 -0.000075440 18 6 0.000002898 0.000094670 -0.000006011 19 6 0.000033356 0.000011600 0.000042456 20 6 -0.000065747 0.000079470 -0.000000861 21 6 -0.000010683 -0.000025218 0.000058799 22 6 0.000013527 0.000046739 -0.000012391 23 6 -0.000002305 -0.000018075 -0.000004998 24 6 0.000027412 -0.000035373 0.000020209 25 6 -0.000002948 -0.000016919 0.000020519 26 6 0.000002615 -0.000086253 0.000020909 27 6 0.000010116 -0.000051266 -0.000012061 28 6 -0.000007810 -0.000265122 0.000120171 29 6 -0.000005837 0.000108095 -0.000010850 30 6 -0.000011531 0.000058413 0.000042639 31 6 0.000033593 0.000453071 -0.000269996 32 1 -0.000017234 -0.000026369 0.000070432 33 1 0.000009791 0.000047459 -0.000035370 34 1 -0.000005079 0.000028706 -0.000003309 35 1 0.000006381 -0.000015539 0.000020672 36 1 0.000003778 -0.000040411 -0.000000184 37 1 0.000002378 0.000030511 -0.000026011 38 1 -0.000012946 0.000049244 0.000015129 39 1 0.000009461 0.000007677 -0.000037562 40 1 0.000007877 -0.000027699 -0.000011614 41 1 -0.000010484 -0.000008917 0.000039196 42 1 0.000008306 -0.000035138 0.000012669 43 1 -0.000020242 0.000041811 -0.000035255 ------------------------------------------------------------------- Cartesian Forces: Max 0.000453071 RMS 0.000092500 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000528149 RMS 0.000062403 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= -2.48D-06 DEPred=-5.70D-06 R= 4.35D-01 Trust test= 4.35D-01 RLast= 1.88D-02 DXMaxT set to 2.52D-01 ITU= 0 1 1 0 -1 1 0 Eigenvalues --- 0.00489 0.00916 0.01091 0.01193 0.01239 Eigenvalues --- 0.01326 0.01512 0.01630 0.01716 0.01725 Eigenvalues --- 0.01766 0.01841 0.01872 0.01994 0.02063 Eigenvalues --- 0.02094 0.02122 0.02125 0.02183 0.02186 Eigenvalues --- 0.02192 0.02226 0.02226 0.02247 0.02256 Eigenvalues --- 0.02259 0.02265 0.02266 0.02289 0.02339 Eigenvalues --- 0.02365 0.02487 0.02508 0.02537 0.02573 Eigenvalues --- 0.03078 0.04500 0.05307 0.05578 0.06954 Eigenvalues --- 0.07059 0.08029 0.09293 0.12578 0.12957 Eigenvalues --- 0.15479 0.15973 0.15991 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16003 0.16026 0.16085 Eigenvalues --- 0.16268 0.16992 0.19909 0.21740 0.22012 Eigenvalues --- 0.22322 0.22990 0.23443 0.23579 0.23658 Eigenvalues --- 0.23736 0.24007 0.24656 0.24926 0.24942 Eigenvalues --- 0.24978 0.24995 0.25085 0.25429 0.26067 Eigenvalues --- 0.27513 0.28159 0.28866 0.31524 0.34070 Eigenvalues --- 0.34915 0.35108 0.35450 0.35656 0.35794 Eigenvalues --- 0.35855 0.35883 0.35942 0.35992 0.36042 Eigenvalues --- 0.36233 0.36321 0.36432 0.36608 0.37544 Eigenvalues --- 0.40172 0.41304 0.42157 0.42613 0.42933 Eigenvalues --- 0.44231 0.44404 0.44996 0.46057 0.46179 Eigenvalues --- 0.47013 0.47194 0.47324 0.47373 0.48736 Eigenvalues --- 0.49135 0.50825 0.52196 0.52293 0.52837 Eigenvalues --- 0.54035 0.54282 0.55235 0.56682 0.57080 Eigenvalues --- 0.60523 0.65487 1.28757 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 RFO step: Lambda=-6.98520639D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.94781 0.38481 -0.21034 -0.12227 Iteration 1 RMS(Cart)= 0.00204852 RMS(Int)= 0.00000647 Iteration 2 RMS(Cart)= 0.00000654 RMS(Int)= 0.00000029 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34414 0.00004 0.00029 -0.00014 0.00015 3.34429 R2 3.19388 -0.00002 0.00035 -0.00029 0.00006 3.19394 R3 2.53769 -0.00002 -0.00020 0.00010 -0.00011 2.53758 R4 2.57883 -0.00001 0.00008 -0.00003 0.00005 2.57888 R5 1.82317 -0.00020 0.00058 -0.00058 0.00000 1.82317 R6 2.66323 0.00018 0.00008 0.00018 0.00026 2.66349 R7 2.56520 0.00006 -0.00014 0.00016 0.00002 2.56521 R8 2.48664 -0.00023 -0.00005 -0.00011 -0.00016 2.48648 R9 2.55393 -0.00017 0.00012 -0.00017 -0.00005 2.55388 R10 2.48842 -0.00003 0.00002 -0.00004 -0.00003 2.48840 R11 2.54285 0.00010 0.00012 -0.00003 0.00009 2.54294 R12 2.71706 -0.00000 -0.00012 0.00004 -0.00008 2.71698 R13 2.52438 -0.00002 0.00006 -0.00008 -0.00002 2.52436 R14 2.53341 0.00004 -0.00010 0.00007 -0.00004 2.53337 R15 2.18962 0.00004 -0.00004 0.00004 -0.00000 2.18962 R16 2.03543 -0.00008 0.00015 -0.00020 -0.00004 2.03538 R17 2.03359 -0.00006 0.00016 -0.00018 -0.00002 2.03357 R18 2.91683 0.00001 -0.00021 0.00017 -0.00004 2.91679 R19 2.04778 -0.00003 0.00022 -0.00023 -0.00001 2.04777 R20 2.05717 -0.00006 0.00022 -0.00024 -0.00003 2.05714 R21 2.95452 0.00005 -0.00096 0.00084 -0.00012 2.95440 R22 2.77500 0.00003 0.00042 -0.00028 0.00014 2.77513 R23 2.63482 -0.00000 0.00011 -0.00009 0.00002 2.63484 R24 2.62724 0.00009 -0.00038 0.00049 0.00011 2.62734 R25 2.61391 -0.00000 0.00007 -0.00005 0.00002 2.61393 R26 2.03924 -0.00003 0.00013 -0.00012 0.00001 2.03925 R27 2.63594 0.00008 -0.00012 0.00018 0.00006 2.63601 R28 2.59431 0.00001 -0.00008 0.00003 -0.00005 2.59426 R29 2.04951 -0.00002 0.00010 -0.00010 -0.00000 2.04951 R30 2.57056 -0.00004 -0.00001 -0.00005 -0.00006 2.57050 R31 2.61323 0.00000 0.00013 -0.00020 -0.00007 2.61316 R32 2.04192 -0.00004 0.00012 -0.00015 -0.00003 2.04189 R33 2.63257 -0.00001 -0.00008 0.00006 -0.00002 2.63255 R34 2.03528 -0.00004 0.00013 -0.00015 -0.00002 2.03526 R35 2.77455 0.00004 -0.00005 0.00009 0.00004 2.77459 R36 2.64012 0.00003 -0.00009 0.00009 0.00000 2.64012 R37 2.64111 0.00006 -0.00007 0.00014 0.00007 2.64118 R38 2.61171 -0.00003 0.00005 -0.00010 -0.00005 2.61165 R39 2.04232 -0.00005 0.00020 -0.00021 -0.00001 2.04231 R40 2.64081 0.00005 -0.00006 0.00010 0.00005 2.64086 R41 2.04109 -0.00003 0.00014 -0.00015 -0.00000 2.04109 R42 2.64123 0.00001 -0.00005 0.00006 0.00001 2.64124 R43 2.69893 -0.00005 0.00009 -0.00014 -0.00005 2.69888 R44 2.61120 -0.00006 0.00008 -0.00015 -0.00007 2.61113 R45 2.04133 -0.00003 0.00014 -0.00013 0.00001 2.04133 R46 2.04063 -0.00004 0.00013 -0.00015 -0.00002 2.04061 A1 1.55288 0.00001 0.00008 -0.00015 -0.00007 1.55281 A2 1.89926 0.00005 -0.00075 0.00067 -0.00008 1.89918 A3 1.78884 -0.00021 0.00033 -0.00050 -0.00017 1.78867 A4 1.78456 -0.00027 0.00041 -0.00068 -0.00028 1.78428 A5 1.91489 0.00014 -0.00033 0.00046 0.00013 1.91502 A6 2.10303 -0.00012 -0.00002 -0.00011 -0.00014 2.10289 A7 2.25658 -0.00003 0.00036 -0.00033 0.00003 2.25661 A8 1.95887 0.00002 0.00027 -0.00029 -0.00002 1.95885 A9 2.01123 0.00029 -0.00041 0.00070 0.00029 2.01152 A10 2.15040 -0.00013 0.00016 -0.00028 -0.00011 2.15029 A11 2.12153 -0.00016 0.00024 -0.00042 -0.00018 2.12135 A12 1.92510 0.00005 -0.00001 0.00003 0.00002 1.92512 A13 2.21874 -0.00003 -0.00013 0.00009 -0.00004 2.21870 A14 2.13935 -0.00002 0.00014 -0.00013 0.00001 2.13936 A15 1.93452 0.00002 0.00008 -0.00017 -0.00009 1.93443 A16 1.87742 0.00000 -0.00023 0.00044 0.00021 1.87764 A17 1.91918 -0.00001 0.00029 -0.00044 -0.00015 1.91903 A18 1.92545 0.00000 -0.00049 0.00062 0.00013 1.92558 A19 1.88585 0.00000 0.00015 -0.00021 -0.00006 1.88578 A20 1.92176 -0.00001 0.00021 -0.00025 -0.00004 1.92172 A21 1.83275 -0.00000 0.00039 -0.00050 -0.00010 1.83264 A22 1.94269 0.00002 -0.00017 0.00025 0.00008 1.94276 A23 1.95997 -0.00003 0.00076 -0.00112 -0.00037 1.95960 A24 1.91482 -0.00000 -0.00051 0.00078 0.00027 1.91509 A25 1.97041 -0.00000 0.00001 0.00014 0.00015 1.97056 A26 1.84513 0.00001 -0.00050 0.00049 -0.00001 1.84513 A27 2.09236 0.00002 0.00075 -0.00062 0.00013 2.09249 A28 2.11361 0.00001 -0.00093 0.00089 -0.00004 2.11357 A29 2.07318 -0.00004 0.00015 -0.00026 -0.00011 2.07308 A30 2.07513 0.00003 -0.00016 0.00019 0.00003 2.07516 A31 2.13475 -0.00001 0.00028 -0.00019 0.00010 2.13484 A32 2.07080 -0.00002 -0.00019 0.00004 -0.00015 2.07064 A33 2.06690 -0.00002 0.00014 -0.00015 -0.00001 2.06690 A34 2.08952 0.00004 -0.00017 0.00018 0.00001 2.08953 A35 2.12486 -0.00002 0.00003 -0.00003 -0.00000 2.12485 A36 2.05620 0.00000 -0.00000 0.00001 0.00000 2.05621 A37 2.07218 -0.00001 -0.00001 -0.00000 -0.00001 2.07217 A38 2.15259 0.00000 -0.00001 0.00002 0.00000 2.15259 A39 2.11754 -0.00001 0.00005 -0.00007 -0.00002 2.11752 A40 2.05711 0.00001 -0.00058 0.00052 -0.00006 2.05705 A41 2.11149 -0.00004 0.00066 -0.00071 -0.00005 2.11144 A42 2.11312 0.00003 -0.00005 0.00014 0.00009 2.11321 A43 2.22905 0.00006 0.00057 -0.00074 -0.00016 2.22889 A44 2.04363 -0.00003 -0.00041 0.00050 0.00008 2.04371 A45 2.01029 -0.00004 -0.00017 0.00025 0.00008 2.01037 A46 1.96631 -0.00002 -0.00029 0.00032 0.00003 1.96634 A47 2.19176 0.00006 0.00044 -0.00048 -0.00005 2.19171 A48 2.12391 -0.00004 -0.00013 0.00013 0.00001 2.12392 A49 1.94745 0.00001 -0.00011 0.00014 0.00002 1.94747 A50 2.10250 -0.00001 0.00026 -0.00021 0.00005 2.10255 A51 2.23319 -0.00000 -0.00015 0.00009 -0.00007 2.23312 A52 1.99922 -0.00002 0.00005 -0.00001 0.00004 1.99926 A53 2.09323 0.00002 -0.00011 0.00012 0.00001 2.09324 A54 2.19067 -0.00000 0.00007 -0.00012 -0.00005 2.19063 A55 2.12244 -0.00001 0.00023 -0.00022 0.00001 2.12245 A56 2.08038 0.00000 -0.00009 0.00010 0.00001 2.08039 A57 2.08036 0.00001 -0.00014 0.00012 -0.00002 2.08035 A58 2.10556 -0.00002 0.00008 -0.00009 -0.00001 2.10555 A59 2.10425 0.00002 -0.00015 0.00017 0.00001 2.10426 A60 2.07335 0.00000 0.00007 -0.00008 -0.00000 2.07335 A61 2.08991 -0.00000 0.00014 -0.00012 0.00003 2.08994 A62 2.10177 -0.00002 0.00009 -0.00012 -0.00003 2.10174 A63 2.09150 0.00002 -0.00023 0.00024 0.00001 2.09151 A64 2.09516 0.00003 -0.00029 0.00027 -0.00002 2.09514 A65 2.09236 0.00010 0.00014 -0.00001 0.00013 2.09250 A66 2.09566 -0.00013 0.00015 -0.00026 -0.00012 2.09555 A67 2.09032 -0.00003 0.00020 -0.00021 -0.00000 2.09032 A68 2.09105 0.00003 -0.00025 0.00025 -0.00000 2.09105 A69 2.10181 0.00001 0.00005 -0.00004 0.00001 2.10182 A70 2.10505 0.00002 0.00000 0.00002 0.00002 2.10508 A71 2.07563 0.00001 -0.00019 0.00018 -0.00002 2.07561 A72 2.10250 -0.00003 0.00019 -0.00020 -0.00000 2.10250 A73 3.14665 -0.00053 -0.00174 -0.00758 -0.00932 3.13733 A74 3.14142 -0.00001 -0.00006 -0.00001 -0.00007 3.14136 D1 -0.00320 0.00000 -0.00155 0.00194 0.00038 -0.00281 D2 3.08618 -0.00001 -0.00109 0.00129 0.00021 3.08639 D3 -0.00235 -0.00000 0.00166 -0.00210 -0.00044 -0.00279 D4 3.13000 -0.00000 0.00058 -0.00076 -0.00019 3.12982 D5 -2.86798 0.00002 0.00191 -0.00065 0.00126 -2.86672 D6 -0.79723 0.00003 0.00145 0.00012 0.00156 -0.79567 D7 1.26766 0.00004 0.00120 0.00016 0.00137 1.26902 D8 0.00431 -0.00002 -0.00039 0.00027 -0.00011 0.00420 D9 3.13843 0.00001 -0.00008 0.00015 0.00007 3.13850 D10 -0.01326 0.00001 0.00022 -0.00010 0.00012 -0.01315 D11 3.12992 0.00001 -0.00017 0.00007 -0.00011 3.12982 D12 -0.01416 -0.00001 -0.00022 0.00023 0.00001 -0.01415 D13 -3.02713 -0.00001 -0.00034 0.00017 -0.00017 -3.02729 D14 0.00610 0.00002 0.00038 -0.00032 0.00006 0.00616 D15 -3.12816 -0.00001 0.00008 -0.00019 -0.00011 -3.12827 D16 0.01818 0.00000 -0.00001 -0.00007 -0.00008 0.01810 D17 -3.12492 0.00000 0.00036 -0.00023 0.00012 -3.12480 D18 3.01646 -0.00000 0.00008 0.00002 0.00010 3.01657 D19 -0.12664 -0.00000 0.00045 -0.00014 0.00031 -0.12633 D20 1.74138 0.00001 -0.00084 0.00119 0.00035 1.74173 D21 -0.36492 -0.00000 -0.00014 0.00025 0.00011 -0.36481 D22 -2.45777 0.00001 -0.00043 0.00054 0.00011 -2.45766 D23 -1.24354 -0.00000 -0.00093 0.00105 0.00012 -1.24342 D24 2.93335 -0.00002 -0.00023 0.00011 -0.00012 2.93323 D25 0.84050 0.00000 -0.00051 0.00040 -0.00011 0.84038 D26 0.00807 0.00000 0.00099 -0.00121 -0.00021 0.00785 D27 -3.08362 0.00001 0.00052 -0.00057 -0.00004 -3.08366 D28 -0.01010 -0.00001 0.00030 -0.00044 -0.00013 -0.01023 D29 -3.14053 -0.00000 -0.00047 0.00053 0.00006 -3.14048 D30 1.21021 0.00001 -0.00103 -0.00011 -0.00114 1.20907 D31 -0.87920 -0.00001 -0.00079 -0.00052 -0.00131 -0.88052 D32 -2.93216 -0.00003 0.00017 -0.00175 -0.00158 -2.93374 D33 -2.99539 0.00003 -0.00159 0.00073 -0.00085 -2.99624 D34 1.19838 0.00000 -0.00134 0.00032 -0.00102 1.19735 D35 -0.85457 -0.00001 -0.00038 -0.00091 -0.00129 -0.85586 D36 -0.89373 0.00002 -0.00153 0.00067 -0.00086 -0.89459 D37 -2.98314 -0.00001 -0.00129 0.00026 -0.00103 -2.98417 D38 1.24709 -0.00002 -0.00033 -0.00097 -0.00130 1.24579 D39 -0.07044 -0.00000 0.00087 -0.00202 -0.00115 -0.07158 D40 -3.11448 0.00001 0.00120 -0.00211 -0.00091 -3.11539 D41 1.95040 0.00001 0.00094 -0.00200 -0.00106 1.94934 D42 -1.09364 0.00002 0.00127 -0.00209 -0.00083 -1.09447 D43 -2.20319 0.00001 0.00036 -0.00110 -0.00074 -2.20393 D44 1.03594 0.00003 0.00069 -0.00120 -0.00050 1.03544 D45 0.08959 -0.00001 0.00038 -0.00059 -0.00021 0.08938 D46 -3.02871 -0.00001 0.00083 -0.00102 -0.00019 -3.02890 D47 -1.97847 0.00002 -0.00066 0.00074 0.00008 -1.97839 D48 1.18641 0.00001 -0.00021 0.00031 0.00010 1.18651 D49 2.21124 0.00001 0.00029 -0.00062 -0.00033 2.21091 D50 -0.90707 0.00001 0.00073 -0.00105 -0.00031 -0.90738 D51 -3.07573 0.00000 0.00042 -0.00030 0.00012 -3.07561 D52 -0.01134 0.00001 -0.00063 0.00039 -0.00025 -0.01159 D53 -0.02943 -0.00001 0.00004 -0.00015 -0.00011 -0.02954 D54 3.03496 -0.00000 -0.00102 0.00054 -0.00047 3.03449 D55 0.05023 0.00004 -0.00092 0.00115 0.00023 0.05046 D56 3.13421 0.00000 -0.00034 0.00019 -0.00015 3.13405 D57 -2.99487 0.00005 -0.00063 0.00108 0.00046 -2.99441 D58 0.08911 0.00001 -0.00005 0.00012 0.00007 0.08918 D59 3.13963 0.00002 0.00017 0.00000 0.00017 3.13981 D60 -0.06838 0.00000 0.00015 -0.00008 0.00007 -0.06831 D61 0.07238 0.00001 0.00117 -0.00065 0.00051 0.07290 D62 -3.13563 -0.00001 0.00114 -0.00073 0.00041 -3.13522 D63 -3.10263 -0.00001 -0.00034 0.00026 -0.00008 -3.10271 D64 0.10800 -0.00001 -0.00003 -0.00003 -0.00006 0.10794 D65 0.10623 0.00001 -0.00033 0.00035 0.00002 0.10626 D66 -2.96633 0.00001 -0.00002 0.00007 0.00005 -2.96628 D67 -0.04593 -0.00001 0.00031 -0.00039 -0.00007 -0.04601 D68 3.02320 -0.00001 -0.00001 -0.00009 -0.00010 3.02310 D69 3.03123 -0.00004 0.00042 -0.00079 -0.00037 3.03085 D70 -0.05095 0.00000 -0.00013 0.00016 0.00003 -0.05093 D71 0.09401 0.00001 -0.00015 0.00023 0.00008 0.09408 D72 -3.10422 0.00000 0.00036 -0.00047 -0.00011 -3.10433 D73 -3.07050 0.00001 -0.00059 0.00065 0.00006 -3.07044 D74 0.01446 0.00001 -0.00009 -0.00004 -0.00013 0.01433 D75 0.00759 0.00001 -0.00152 0.00194 0.00043 0.00802 D76 3.13730 0.00000 -0.00069 0.00092 0.00023 3.13754 D77 -3.12390 0.00001 -0.00033 0.00048 0.00015 -3.12375 D78 0.00581 -0.00000 0.00049 -0.00054 -0.00005 0.00577 D79 -3.05615 -0.00001 0.00034 -0.00081 -0.00047 -3.05662 D80 0.08517 -0.00001 0.00021 -0.00064 -0.00043 0.08473 D81 0.09791 -0.00000 -0.00053 0.00027 -0.00026 0.09765 D82 -3.04396 -0.00000 -0.00066 0.00044 -0.00022 -3.04418 D83 -3.13838 -0.00000 -0.00005 0.00006 0.00001 -3.13837 D84 0.01086 -0.00000 0.00002 -0.00004 -0.00001 0.01085 D85 0.00349 -0.00000 0.00008 -0.00011 -0.00003 0.00346 D86 -3.13045 -0.00000 0.00015 -0.00020 -0.00005 -3.13050 D87 3.13862 0.00000 0.00004 -0.00005 -0.00001 3.13861 D88 -0.00185 0.00000 0.00001 -0.00003 -0.00002 -0.00187 D89 -0.00325 0.00000 -0.00008 0.00011 0.00003 -0.00322 D90 3.13948 0.00000 -0.00012 0.00013 0.00002 3.13949 D91 -0.00127 0.00000 -0.00002 0.00003 0.00002 -0.00125 D92 -3.14024 -0.00000 0.00002 -0.00002 0.00000 -3.14023 D93 3.13281 0.00000 -0.00009 0.00013 0.00004 3.13284 D94 -0.00616 0.00000 -0.00005 0.00007 0.00002 -0.00614 D95 -0.00124 0.00000 -0.00004 0.00004 0.00000 -0.00123 D96 3.14157 0.00000 0.00001 -0.00003 -0.00002 3.14155 D97 3.13775 0.00000 -0.00008 0.00010 0.00002 3.13776 D98 -0.00264 0.00000 -0.00003 0.00003 -0.00000 -0.00264 D99 0.00147 -0.00000 0.00003 -0.00004 -0.00000 0.00147 D100 -3.14097 -0.00000 0.00005 -0.00006 -0.00001 -3.14098 D101 -3.14133 -0.00000 -0.00002 0.00003 0.00001 -3.14132 D102 -0.00059 -0.00000 -0.00000 0.00001 0.00001 -0.00057 D103 0.00079 -0.00000 0.00003 -0.00004 -0.00001 0.00078 D104 3.14123 -0.00000 0.00006 -0.00006 0.00000 3.14123 D105 -3.13995 -0.00000 0.00001 -0.00002 -0.00001 -3.13996 D106 0.00049 -0.00000 0.00005 -0.00004 0.00001 0.00050 Item Value Threshold Converged? Maximum Force 0.000528 0.000002 NO RMS Force 0.000062 0.000001 NO Maximum Displacement 0.019096 0.000006 NO RMS Displacement 0.002049 0.000004 NO Predicted change in Energy=-3.252745D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230219 5.331267 7.762997 2 9 0 -0.201243 7.357818 1.465405 3 9 0 3.053599 10.103859 4.837662 4 8 0 2.794145 5.893956 5.092090 5 1 0 1.846504 5.715842 5.059577 6 7 0 4.824065 6.245971 1.487768 7 7 0 4.795265 8.243395 2.541898 8 7 0 4.712661 7.231446 3.433842 9 7 0 1.924498 7.703677 8.771148 10 7 0 -0.168237 9.195161 15.907374 11 6 0 4.864167 7.599673 1.395231 12 6 0 4.718059 6.052583 2.784943 13 6 0 4.477553 7.503477 4.825921 14 6 0 2.992051 7.286390 5.184450 15 6 0 2.086230 8.057581 4.170065 16 6 0 1.291862 7.348829 3.269668 17 6 0 0.558927 8.050034 2.329219 18 6 0 0.531806 9.444560 2.310656 19 6 0 1.359050 10.112902 3.178778 20 6 0 2.141075 9.443046 4.067601 21 6 0 2.641371 7.811793 6.510187 22 6 0 2.259118 7.095724 7.629711 23 6 0 1.765031 5.491513 9.379960 24 6 0 1.655040 6.829679 9.751318 25 6 0 1.266631 7.316693 11.080870 26 6 0 1.075602 6.442567 12.153846 27 6 0 0.706313 6.922483 13.396146 28 6 0 0.523296 8.295310 13.582724 29 6 0 0.714907 9.178115 12.516209 30 6 0 1.083812 8.688244 11.277997 31 6 0 0.141628 8.794661 14.865182 32 1 0 4.952838 8.124480 0.458850 33 1 0 4.645010 5.108959 3.297071 34 1 0 1.281863 6.270340 3.234059 35 1 0 -0.181849 9.943492 1.664111 36 1 0 2.660871 8.884875 6.635241 37 1 0 1.584465 4.619194 9.985278 38 1 0 1.220929 5.378959 12.028824 39 1 0 0.560791 6.243636 14.223555 40 1 0 0.572962 10.238614 12.664815 41 1 0 1.234532 9.360091 10.446151 42 1 0 4.763045 8.532285 5.011144 43 1 0 5.074538 6.832832 5.441454 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.048303 0.000000 3 F 5.658019 5.432021 0.000000 4 O 2.787180 4.926265 4.225557 0.000000 5 H 2.757465 4.450554 4.556426 0.964783 0.000000 6 N 6.851512 5.146884 5.407369 4.151582 4.680249 7 N 6.505369 5.187309 3.430052 4.003476 4.628437 8 N 5.339923 5.295013 3.601937 2.866944 3.626972 9 N 2.595798 7.616580 4.744266 4.191282 4.211097 10 N 9.328084 14.558413 11.564795 11.689483 11.568904 11 C 7.254777 5.071667 4.625952 4.567409 5.107107 12 C 5.611654 5.257790 4.837036 3.008245 3.678748 13 C 4.288988 5.762415 2.964755 2.344199 3.189460 14 C 3.324424 4.902400 2.839398 1.409457 1.947946 15 C 4.512502 3.610732 2.359818 2.456124 2.516435 16 C 5.014088 2.341967 3.626639 2.773938 2.485568 17 C 6.301654 1.342832 4.090705 4.156720 3.815909 18 C 7.037883 2.367764 3.630409 5.045923 4.815427 19 C 6.681170 3.600091 2.371386 4.849718 4.807199 20 C 5.529071 4.075053 1.364686 3.751282 3.868183 21 C 2.809197 5.808302 2.867200 2.390070 2.670037 22 C 1.769720 6.642345 4.180384 2.858324 2.946169 23 C 1.690163 8.365974 6.600501 4.427964 4.326970 24 C 2.555288 8.507707 6.067968 4.886875 4.825943 25 C 3.984809 9.726948 7.066767 6.342157 6.257391 26 C 4.674151 10.803277 8.416893 7.288536 7.172940 27 C 6.048689 11.973127 9.427543 8.624051 8.500259 28 C 6.750435 12.175109 9.281670 9.111208 9.002698 29 C 6.299797 11.237130 8.080011 8.380124 8.298747 30 C 4.993873 9.985408 6.882001 6.999909 6.934379 31 C 8.173025 13.480953 10.523532 10.533909 10.418042 32 H 8.280414 5.307116 5.167111 5.576926 6.051243 33 H 5.081843 5.647879 5.463976 2.695184 3.362495 34 H 4.721495 2.551538 4.517351 2.425066 1.989675 35 H 8.017924 2.593371 4.534894 6.083282 5.789338 36 H 3.753056 6.103345 2.207136 3.368186 3.631623 37 H 2.421277 9.125626 7.664063 5.199195 5.053101 38 H 4.383859 10.840861 8.797509 7.131515 7.005372 39 H 6.734852 12.829361 10.450378 9.407114 9.268771 40 H 7.131366 11.589873 8.211945 9.008655 8.939631 41 H 4.941876 9.312591 5.942840 6.566007 6.532246 42 H 4.922847 6.212552 2.328550 3.293008 4.054740 43 H 3.966662 6.627099 3.892091 2.490730 3.437107 6 7 8 9 10 6 N 0.000000 7 N 2.258699 0.000000 8 N 2.184211 1.351454 0.000000 9 N 7.973709 6.880128 6.040173 0.000000 10 N 15.541745 14.289092 13.537663 7.584839 0.000000 11 C 1.357453 1.316803 2.077132 7.940820 15.442570 12 C 1.315789 2.205604 1.345667 6.809167 14.350954 13 C 3.583945 2.421814 1.437762 4.703508 12.134404 14 C 4.254904 3.339240 2.455228 3.765395 11.340719 15 C 4.239385 3.166122 2.850028 4.617507 12.005879 16 C 4.107057 3.688323 3.426747 5.549093 12.855056 17 C 4.706812 4.246078 4.375360 6.594179 13.645745 18 C 5.415866 4.435465 4.861992 6.834341 13.617011 19 C 5.460678 3.963364 4.428832 6.115448 12.852704 20 C 4.906655 3.288108 3.450489 5.019529 12.065430 21 C 5.695669 4.535731 3.753790 2.374351 9.905288 22 C 6.710030 5.799571 4.862469 1.335836 8.878029 23 C 8.497858 7.969583 6.860919 2.299946 7.749946 24 C 8.869594 7.989703 7.030005 1.340602 6.842285 25 C 10.287341 9.285692 8.388052 2.432562 5.374256 26 C 11.307292 10.462716 9.480981 3.708594 4.817974 27 C 12.618361 11.673862 10.742150 4.846117 3.498024 28 C 12.999399 11.838592 11.030974 5.046252 2.586880 29 C 12.128857 10.817112 10.112415 4.202685 3.504316 30 C 10.761170 9.502221 8.764791 2.821420 4.822419 31 C 14.400563 13.184216 12.410217 6.442523 1.158698 32 H 2.145705 2.092381 3.115409 8.856761 16.310385 33 H 2.144396 3.227623 2.127965 6.640729 14.102629 34 H 3.949344 4.088524 3.568475 5.755589 13.087028 35 H 6.225908 5.332214 5.868847 7.743607 14.262914 36 H 6.175735 4.660750 4.146399 2.549426 9.699102 37 H 9.238457 8.879638 7.715619 3.332233 7.686525 38 H 11.173547 10.534829 9.460317 4.063468 5.615721 39 H 13.430405 12.585345 11.603090 5.806906 3.475374 40 H 12.607119 11.148192 10.554194 4.838718 3.486023 41 H 10.140765 8.740884 8.111781 2.454668 5.640914 42 H 4.200611 2.486297 2.045141 4.783469 11.978513 43 H 4.004845 3.236527 2.078546 4.665618 11.941640 11 12 13 14 15 11 C 0.000000 12 C 2.084738 0.000000 13 C 3.453745 2.515657 0.000000 14 C 4.238060 3.202971 1.543499 0.000000 15 C 3.953014 3.586796 2.540789 1.563402 0.000000 16 C 4.042004 3.695137 3.548869 2.561432 1.394297 17 C 4.428346 4.636364 4.678448 3.828262 2.391950 18 C 4.796975 5.408805 5.065894 4.355364 2.792373 19 C 4.667249 5.284340 4.387168 3.831264 2.394950 20 C 4.237312 4.447617 3.129874 2.573457 1.390331 21 C 5.581092 4.613556 2.510653 1.468538 2.417595 22 C 6.775617 5.532297 3.598465 2.559852 3.595026 23 C 8.820707 7.247718 5.669660 4.725406 5.816432 24 C 8.984185 7.649598 5.716653 4.780425 5.730973 25 C 10.336051 9.073739 7.033441 6.143757 6.998563 26 C 11.464725 10.059619 8.148453 7.277176 8.207948 27 C 12.718817 11.377542 9.381288 8.531646 9.397510 28 C 12.956159 11.799065 9.640786 8.811565 9.544497 29 C 11.974305 10.976872 8.723672 7.906876 8.531954 30 C 10.636970 9.606582 7.385826 6.537421 7.205919 31 C 14.323754 13.205865 11.011546 10.203742 10.895425 32 H 1.077077 3.123874 4.436536 5.184436 4.689886 33 H 3.141445 1.076121 2.845899 3.322000 4.000481 34 H 4.240438 3.472257 3.777180 2.785880 2.171945 35 H 5.570284 6.356456 6.136835 5.433840 3.870484 36 H 5.827861 5.203720 2.912428 2.183949 2.663029 37 H 9.665847 7.982408 6.580882 5.669495 6.774288 38 H 11.457663 9.906211 8.185413 7.322609 8.347685 39 H 13.598668 12.172150 10.258838 9.418268 10.329086 40 H 12.344309 11.502893 9.174697 8.397825 8.899868 41 H 9.909212 9.042604 6.749162 5.922382 6.466157 42 H 3.735614 3.332704 1.083632 2.172260 2.845716 43 H 4.123617 2.791580 1.088594 2.146746 3.470796 16 17 18 19 20 16 C 0.000000 17 C 1.383230 0.000000 18 C 2.426825 1.394914 0.000000 19 C 2.766384 2.370100 1.372825 0.000000 20 C 2.396582 2.732333 2.382562 1.360249 0.000000 21 C 3.540689 4.676946 4.975163 4.247086 2.979515 22 C 4.473212 5.647705 6.065722 5.451999 4.267609 23 C 6.403841 7.596951 8.192831 7.744464 6.631529 24 C 6.512543 7.601203 7.966348 7.352921 6.274596 25 C 7.811310 8.810791 9.054526 8.382743 7.380513 26 C 8.932901 9.968661 10.305147 9.700699 8.690539 27 C 10.152350 11.125195 11.370111 10.723780 9.769009 28 C 10.384876 11.256234 11.330505 10.594537 9.719675 29 C 9.443395 10.250447 10.210672 9.406188 8.572230 30 C 8.122232 8.986848 9.016092 8.228168 7.326482 31 C 11.741781 12.564990 12.577389 11.823362 11.000270 32 H 4.680286 4.776010 4.971652 4.926170 4.761062 33 H 4.032539 5.126669 6.057136 5.987569 5.064358 34 H 1.079123 2.123365 3.389828 3.843735 3.391033 35 H 3.388498 2.139230 1.084554 2.167322 3.379820 36 H 3.944707 4.863842 4.852649 3.892291 2.678530 37 H 7.255064 8.452078 9.126449 8.749862 7.654951 38 H 8.978209 10.082421 10.556836 10.037560 8.985797 39 H 11.033747 12.030724 12.335474 11.730112 10.764615 40 H 9.855783 10.564782 10.384643 9.519382 8.775192 41 H 7.453213 8.249684 8.166225 7.307321 6.443183 42 H 4.059855 5.009979 5.101790 4.176494 2.931636 43 H 4.392214 5.617680 6.104050 5.448249 4.160035 21 22 23 24 25 21 C 0.000000 22 C 1.382825 0.000000 23 C 3.793055 2.425075 0.000000 24 C 3.527368 2.221916 1.393088 0.000000 25 C 4.798560 3.597827 2.544166 1.468248 0.000000 26 C 6.014757 4.721772 3.012352 2.501549 1.397092 27 C 7.207757 5.974361 4.392984 3.767422 2.414511 28 C 7.398703 6.315889 5.202539 4.255419 2.787385 29 C 6.453712 5.531619 4.952762 3.747482 2.414434 30 C 5.091774 4.150597 3.779642 2.472106 1.397653 31 C 8.776142 7.728013 6.605594 5.683587 4.215570 32 H 6.485317 7.728888 9.832641 9.944946 11.272442 33 H 4.652311 5.330243 6.741081 7.318341 8.767843 34 H 3.867475 4.577996 6.213866 6.551855 7.916283 35 H 5.999930 7.046736 9.118376 8.858494 9.882992 36 H 1.080521 2.086010 4.455437 3.865936 4.915966 37 H 4.835907 3.483828 1.077012 2.223953 2.928795 38 H 6.196102 4.835009 2.706510 2.734972 2.157664 39 H 8.141497 6.862154 5.047405 4.641307 3.395016 40 H 6.931610 6.170344 5.894596 4.613045 3.395244 41 H 4.457380 3.756258 4.047727 2.657556 2.139948 42 H 2.695875 3.897467 6.109086 5.918430 7.109441 43 H 2.832112 3.575496 5.316371 5.501628 6.821824 26 27 28 29 30 26 C 0.000000 27 C 1.382028 0.000000 28 C 2.404036 1.397484 0.000000 29 C 2.782918 2.421207 1.397681 0.000000 30 C 2.410445 2.783339 2.404234 1.381751 0.000000 31 C 3.708906 2.445809 1.428187 2.448133 3.710381 32 H 12.435221 13.669360 13.852295 12.823810 11.503961 33 H 9.641663 10.990611 11.529789 10.816481 9.443971 34 H 8.923835 10.199244 10.572171 9.743455 8.401811 35 H 11.129789 12.147263 12.052679 10.915952 9.777748 36 H 6.239627 7.306238 7.292759 6.201496 4.907235 37 H 2.878597 4.208362 5.251812 5.286351 4.298714 38 H 1.080746 2.125292 3.377336 3.863572 3.396160 39 H 2.142031 1.080099 2.149753 3.398522 3.863415 40 H 3.863121 3.398434 2.149756 1.080226 2.141933 41 H 3.384291 3.863085 3.387876 2.142024 1.079844 42 H 8.305562 9.452873 9.565752 8.551639 7.268736 43 H 7.823043 9.075602 9.441023 8.634749 7.309834 31 32 33 34 35 31 C 0.000000 32 H 15.203265 0.000000 33 H 12.949364 4.152544 0.000000 34 H 11.956394 4.961419 3.558587 0.000000 35 H 13.254913 5.579110 7.024090 4.254320 0.000000 36 H 8.607360 6.631675 5.416432 4.506163 5.823561 37 H 6.582535 10.695129 7.371494 6.956782 10.035429 38 H 4.569117 12.463118 9.383003 8.840032 11.411837 39 H 2.663664 14.570338 11.719915 11.013160 13.114118 40 H 2.666958 13.139195 11.430204 10.256164 11.030518 41 H 4.587154 10.728407 8.989596 7.846215 8.914635 42 H 10.887074 4.574462 3.830292 4.515868 6.135643 43 H 10.816145 5.148738 2.784711 4.424181 7.181513 36 37 38 39 40 36 H 0.000000 37 H 5.529687 0.000000 38 H 6.592087 2.210313 0.000000 39 H 8.304757 4.652926 2.449550 0.000000 40 H 6.522862 6.307213 4.943742 4.288317 0.000000 41 H 4.096744 4.776083 4.284209 4.943177 2.476276 42 H 2.679766 7.082208 8.469822 10.381010 8.890840 43 H 3.385527 6.142242 7.769008 9.891732 9.167359 41 42 43 41 H 0.000000 42 H 6.532608 0.000000 43 H 6.795563 1.780543 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3367846 0.0584618 0.0557194 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.4908616493 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.4556144407 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-47478.chk" B after Tr= 0.000420 0.000413 -0.000662 Rot= 1.000000 -0.000027 -0.000004 -0.000019 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36310323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 3317. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 1689 217. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 3317. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3426 1152. Error on total polarization charges = 0.00602 SCF Done: E(RPW6B95D3) = -1756.79213684 A.U. after 9 cycles NFock= 9 Conv=0.63D-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 -0.000054771 -0.000011576 0.000083581 2 9 -0.000011672 -0.000029779 0.000003628 3 9 0.000027046 0.000008269 -0.000050752 4 8 -0.000228433 -0.000122030 0.000060205 5 1 0.000197984 0.000013368 -0.000047791 6 7 -0.000010453 -0.000149003 -0.000070442 7 7 -0.000020086 0.000132946 0.000057146 8 7 0.000021043 0.000049398 -0.000178955 9 7 -0.000013426 0.000003666 -0.000067378 10 7 -0.000011002 0.000125027 -0.000002848 11 6 0.000013960 -0.000056713 0.000201992 12 6 -0.000006665 -0.000002839 -0.000072953 13 6 -0.000001331 -0.000009280 0.000040186 14 6 -0.000010798 0.000143446 -0.000016446 15 6 -0.000002872 -0.000045087 0.000006106 16 6 0.000016472 0.000010535 -0.000026133 17 6 0.000009001 -0.000045303 -0.000037961 18 6 -0.000013816 0.000058115 -0.000014685 19 6 0.000030103 0.000038118 0.000048607 20 6 -0.000026780 0.000029021 -0.000003817 21 6 0.000010867 -0.000031884 0.000015606 22 6 0.000046629 0.000014758 -0.000007441 23 6 0.000040736 -0.000023990 -0.000024474 24 6 -0.000012697 -0.000021341 0.000048053 25 6 -0.000007734 0.000020707 0.000009958 26 6 0.000007166 -0.000060695 0.000001936 27 6 -0.000016184 -0.000048514 0.000087084 28 6 0.000001150 0.000132537 -0.000061243 29 6 0.000002622 0.000049238 -0.000020937 30 6 0.000006413 0.000031089 -0.000007978 31 6 0.000025052 -0.000264328 0.000023155 32 1 -0.000010596 -0.000021170 0.000046818 33 1 0.000019316 0.000048426 -0.000028368 34 1 -0.000007063 0.000023489 0.000021356 35 1 0.000004975 -0.000015847 0.000017794 36 1 -0.000001619 -0.000033084 0.000002439 37 1 0.000006641 0.000020447 -0.000023578 38 1 -0.000013376 0.000047123 0.000021050 39 1 0.000007109 0.000013296 -0.000031090 40 1 0.000009349 -0.000028662 -0.000016449 41 1 -0.000008377 -0.000008826 0.000028337 42 1 -0.000000581 -0.000023844 0.000003811 43 1 -0.000013304 0.000040775 -0.000017128 ------------------------------------------------------------------- Cartesian Forces: Max 0.000264328 RMS 0.000059669 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000258287 RMS 0.000041195 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= -1.60D-06 DEPred=-3.25D-06 R= 4.92D-01 Trust test= 4.92D-01 RLast= 1.07D-02 DXMaxT set to 2.52D-01 ITU= 0 0 1 1 0 -1 1 0 Eigenvalues --- 0.00556 0.00849 0.01069 0.01199 0.01242 Eigenvalues --- 0.01291 0.01506 0.01630 0.01716 0.01743 Eigenvalues --- 0.01776 0.01842 0.01878 0.02024 0.02089 Eigenvalues --- 0.02122 0.02125 0.02144 0.02184 0.02192 Eigenvalues --- 0.02204 0.02226 0.02226 0.02253 0.02256 Eigenvalues --- 0.02259 0.02265 0.02288 0.02304 0.02339 Eigenvalues --- 0.02365 0.02493 0.02508 0.02554 0.02596 Eigenvalues --- 0.03704 0.05270 0.05555 0.06842 0.07013 Eigenvalues --- 0.07902 0.08102 0.09291 0.12520 0.12890 Eigenvalues --- 0.15552 0.15974 0.15991 0.16000 0.16000 Eigenvalues --- 0.16001 0.16003 0.16009 0.16025 0.16121 Eigenvalues --- 0.16270 0.16973 0.19806 0.21758 0.22064 Eigenvalues --- 0.22561 0.22989 0.23433 0.23592 0.23641 Eigenvalues --- 0.23738 0.24023 0.24537 0.24940 0.24969 Eigenvalues --- 0.24987 0.25028 0.25333 0.25872 0.26045 Eigenvalues --- 0.27557 0.28166 0.29815 0.31511 0.33891 Eigenvalues --- 0.34904 0.35040 0.35455 0.35628 0.35806 Eigenvalues --- 0.35862 0.35884 0.35942 0.36000 0.36064 Eigenvalues --- 0.36256 0.36327 0.36495 0.36741 0.37008 Eigenvalues --- 0.40155 0.41309 0.42144 0.42260 0.42935 Eigenvalues --- 0.44085 0.44473 0.44991 0.46114 0.46174 Eigenvalues --- 0.47008 0.47254 0.47357 0.47429 0.48723 Eigenvalues --- 0.49180 0.50412 0.52039 0.52487 0.52679 Eigenvalues --- 0.54215 0.54463 0.55898 0.56709 0.57001 Eigenvalues --- 0.60525 0.64783 1.28820 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 RFO step: Lambda=-1.92809316D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.68073 0.30207 0.11287 -0.08448 -0.01119 Iteration 1 RMS(Cart)= 0.00163745 RMS(Int)= 0.00000100 Iteration 2 RMS(Cart)= 0.00000145 RMS(Int)= 0.00000007 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34429 0.00002 0.00003 0.00000 0.00003 3.34432 R2 3.19394 -0.00004 0.00007 -0.00016 -0.00009 3.19386 R3 2.53758 0.00002 -0.00002 0.00005 0.00002 2.53761 R4 2.57888 -0.00001 -0.00001 0.00002 0.00000 2.57888 R5 1.82317 -0.00020 0.00013 -0.00037 -0.00024 1.82294 R6 2.66349 0.00011 -0.00005 0.00022 0.00017 2.66365 R7 2.56521 0.00004 -0.00004 0.00009 0.00006 2.56527 R8 2.48648 -0.00009 0.00005 -0.00015 -0.00010 2.48638 R9 2.55388 -0.00010 0.00006 -0.00019 -0.00012 2.55375 R10 2.48840 -0.00002 0.00001 -0.00003 -0.00002 2.48837 R11 2.54294 0.00005 0.00000 0.00005 0.00005 2.54299 R12 2.71698 0.00004 0.00000 0.00005 0.00005 2.71702 R13 2.52436 -0.00000 0.00001 -0.00001 -0.00000 2.52436 R14 2.53337 0.00005 -0.00001 0.00005 0.00004 2.53341 R15 2.18962 0.00004 -0.00001 0.00003 0.00002 2.18964 R16 2.03538 -0.00005 0.00005 -0.00015 -0.00009 2.03529 R17 2.03357 -0.00006 0.00004 -0.00013 -0.00010 2.03348 R18 2.91679 0.00000 -0.00004 0.00007 0.00002 2.91681 R19 2.04777 -0.00002 0.00005 -0.00010 -0.00005 2.04772 R20 2.05714 -0.00004 0.00006 -0.00015 -0.00009 2.05706 R21 2.95440 0.00002 -0.00017 0.00022 0.00005 2.95445 R22 2.77513 0.00002 0.00005 -0.00004 0.00001 2.77515 R23 2.63484 -0.00001 0.00001 -0.00003 -0.00002 2.63482 R24 2.62734 0.00005 -0.00010 0.00017 0.00007 2.62742 R25 2.61393 -0.00001 0.00001 -0.00002 -0.00001 2.61392 R26 2.03925 -0.00002 0.00003 -0.00008 -0.00005 2.03920 R27 2.63601 0.00006 -0.00003 0.00013 0.00009 2.63610 R28 2.59426 0.00004 -0.00002 0.00007 0.00005 2.59431 R29 2.04951 -0.00002 0.00002 -0.00006 -0.00004 2.04947 R30 2.57050 -0.00002 0.00001 -0.00003 -0.00002 2.57048 R31 2.61316 0.00003 0.00005 -0.00004 0.00002 2.61318 R32 2.04189 -0.00003 0.00003 -0.00007 -0.00004 2.04185 R33 2.63255 0.00000 -0.00002 0.00004 0.00001 2.63257 R34 2.03526 -0.00003 0.00003 -0.00009 -0.00006 2.03520 R35 2.77459 0.00003 -0.00002 0.00008 0.00006 2.77464 R36 2.64012 0.00004 -0.00002 0.00007 0.00005 2.64017 R37 2.64118 0.00002 -0.00003 0.00007 0.00004 2.64122 R38 2.61165 -0.00001 0.00002 -0.00004 -0.00002 2.61164 R39 2.04231 -0.00005 0.00005 -0.00014 -0.00009 2.04222 R40 2.64086 0.00001 -0.00002 0.00005 0.00003 2.64089 R41 2.04109 -0.00003 0.00003 -0.00009 -0.00006 2.04103 R42 2.64124 0.00002 -0.00001 0.00004 0.00003 2.64126 R43 2.69888 -0.00003 0.00003 -0.00009 -0.00006 2.69883 R44 2.61113 -0.00003 0.00003 -0.00008 -0.00005 2.61108 R45 2.04133 -0.00003 0.00003 -0.00008 -0.00005 2.04128 R46 2.04061 -0.00003 0.00003 -0.00009 -0.00005 2.04055 A1 1.55281 0.00003 0.00003 0.00001 0.00004 1.55285 A2 1.89918 0.00005 -0.00014 0.00036 0.00022 1.89940 A3 1.78867 -0.00014 0.00017 -0.00053 -0.00037 1.78830 A4 1.78428 -0.00014 0.00023 -0.00064 -0.00041 1.78387 A5 1.91502 0.00007 -0.00014 0.00035 0.00021 1.91523 A6 2.10289 -0.00008 0.00003 -0.00020 -0.00018 2.10271 A7 2.25661 0.00001 0.00011 -0.00012 -0.00001 2.25659 A8 1.95885 0.00003 0.00006 -0.00000 0.00006 1.95890 A9 2.01152 0.00017 -0.00023 0.00072 0.00048 2.01200 A10 2.15029 -0.00008 0.00010 -0.00031 -0.00021 2.15008 A11 2.12135 -0.00009 0.00014 -0.00041 -0.00027 2.12108 A12 1.92512 0.00004 -0.00002 0.00011 0.00009 1.92521 A13 2.21870 -0.00002 -0.00001 -0.00003 -0.00005 2.21866 A14 2.13936 -0.00002 0.00003 -0.00008 -0.00004 2.13932 A15 1.93443 0.00004 0.00004 0.00006 0.00010 1.93452 A16 1.87764 -0.00002 -0.00016 0.00010 -0.00006 1.87758 A17 1.91903 0.00000 0.00017 -0.00012 0.00005 1.91908 A18 1.92558 -0.00002 -0.00019 0.00015 -0.00004 1.92554 A19 1.88578 0.00000 0.00009 -0.00004 0.00006 1.88584 A20 1.92172 -0.00000 0.00005 -0.00016 -0.00011 1.92161 A21 1.83264 0.00003 0.00013 -0.00009 0.00004 1.83268 A22 1.94276 0.00000 -0.00009 0.00028 0.00019 1.94295 A23 1.95960 -0.00002 0.00028 -0.00029 -0.00001 1.95958 A24 1.91509 -0.00004 -0.00021 0.00019 -0.00002 1.91507 A25 1.97056 -0.00003 -0.00003 -0.00012 -0.00015 1.97041 A26 1.84513 0.00004 -0.00008 0.00005 -0.00003 1.84509 A27 2.09249 -0.00002 0.00009 -0.00001 0.00008 2.09257 A28 2.11357 0.00003 -0.00016 0.00014 -0.00003 2.11354 A29 2.07308 -0.00001 0.00007 -0.00013 -0.00006 2.07302 A30 2.07516 0.00003 -0.00004 0.00008 0.00004 2.07521 A31 2.13484 -0.00002 0.00002 -0.00004 -0.00002 2.13483 A32 2.07064 -0.00000 0.00001 -0.00002 -0.00001 2.07064 A33 2.06690 -0.00002 0.00004 -0.00010 -0.00006 2.06683 A34 2.08953 0.00004 -0.00004 0.00012 0.00009 2.08962 A35 2.12485 -0.00002 0.00000 -0.00005 -0.00005 2.12481 A36 2.05621 0.00001 -0.00003 0.00006 0.00004 2.05624 A37 2.07217 -0.00001 0.00002 -0.00006 -0.00005 2.07213 A38 2.15259 0.00000 0.00001 0.00000 0.00001 2.15260 A39 2.11752 -0.00001 0.00007 -0.00016 -0.00009 2.11744 A40 2.05705 0.00002 -0.00007 0.00004 -0.00003 2.05703 A41 2.11144 -0.00003 0.00017 -0.00024 -0.00008 2.11136 A42 2.11321 0.00002 -0.00008 0.00016 0.00008 2.11329 A43 2.22889 0.00013 0.00019 0.00010 0.00029 2.22918 A44 2.04371 -0.00006 -0.00011 -0.00004 -0.00015 2.04356 A45 2.01037 -0.00007 -0.00008 -0.00005 -0.00013 2.01024 A46 1.96634 -0.00004 -0.00006 -0.00000 -0.00007 1.96628 A47 2.19171 0.00011 0.00012 0.00008 0.00020 2.19191 A48 2.12392 -0.00007 -0.00005 -0.00009 -0.00013 2.12379 A49 1.94747 0.00001 -0.00003 0.00006 0.00003 1.94750 A50 2.10255 -0.00001 0.00004 -0.00009 -0.00004 2.10251 A51 2.23312 0.00000 -0.00001 0.00003 0.00001 2.23314 A52 1.99926 -0.00003 0.00001 -0.00006 -0.00006 1.99920 A53 2.09324 0.00001 -0.00004 0.00008 0.00004 2.09328 A54 2.19063 0.00002 0.00004 -0.00002 0.00001 2.19064 A55 2.12245 0.00000 0.00005 -0.00007 -0.00002 2.12243 A56 2.08039 -0.00001 -0.00002 0.00002 -0.00001 2.08039 A57 2.08035 0.00001 -0.00003 0.00005 0.00002 2.08037 A58 2.10555 0.00000 0.00002 -0.00003 -0.00001 2.10554 A59 2.10426 0.00002 -0.00004 0.00011 0.00007 2.10433 A60 2.07335 -0.00002 0.00002 -0.00008 -0.00006 2.07329 A61 2.08994 -0.00002 0.00003 -0.00008 -0.00005 2.08988 A62 2.10174 0.00000 0.00003 -0.00005 -0.00002 2.10172 A63 2.09151 0.00002 -0.00005 0.00013 0.00008 2.09158 A64 2.09514 0.00003 -0.00006 0.00015 0.00009 2.09523 A65 2.09250 -0.00007 -0.00001 -0.00008 -0.00009 2.09241 A66 2.09555 0.00004 0.00007 -0.00007 -0.00000 2.09554 A67 2.09032 -0.00001 0.00005 -0.00010 -0.00006 2.09026 A68 2.09105 0.00002 -0.00005 0.00013 0.00008 2.09113 A69 2.10182 -0.00001 0.00001 -0.00003 -0.00002 2.10180 A70 2.10508 -0.00000 -0.00001 0.00001 0.00001 2.10508 A71 2.07561 0.00001 -0.00004 0.00009 0.00005 2.07566 A72 2.10250 -0.00001 0.00004 -0.00011 -0.00006 2.10244 A73 3.13733 0.00026 0.00234 0.00067 0.00301 3.14034 A74 3.14136 -0.00000 -0.00001 -0.00008 -0.00009 3.14127 D1 -0.00281 -0.00002 -0.00050 0.00012 -0.00038 -0.00319 D2 3.08639 -0.00002 -0.00035 -0.00004 -0.00038 3.08600 D3 -0.00279 0.00002 0.00055 -0.00024 0.00032 -0.00247 D4 3.12982 0.00000 0.00019 -0.00012 0.00007 3.12989 D5 -2.86672 0.00003 0.00005 0.00095 0.00100 -2.86572 D6 -0.79567 0.00001 -0.00018 0.00127 0.00109 -0.79458 D7 1.26902 0.00005 -0.00016 0.00133 0.00117 1.27019 D8 0.00420 -0.00001 -0.00003 -0.00017 -0.00020 0.00400 D9 3.13850 0.00001 -0.00006 0.00019 0.00013 3.13863 D10 -0.01315 0.00000 0.00000 0.00012 0.00012 -0.01303 D11 3.12982 0.00001 0.00002 0.00026 0.00028 3.13010 D12 -0.01415 -0.00001 -0.00004 -0.00007 -0.00011 -0.01426 D13 -3.02729 -0.00001 -0.00003 -0.00022 -0.00025 -3.02754 D14 0.00616 0.00001 0.00004 0.00015 0.00019 0.00635 D15 -3.12827 -0.00000 0.00007 -0.00020 -0.00013 -3.12840 D16 0.01810 0.00000 0.00002 -0.00003 -0.00000 0.01810 D17 -3.12480 -0.00001 0.00001 -0.00016 -0.00016 -3.12495 D18 3.01657 0.00000 -0.00000 0.00014 0.00014 3.01671 D19 -0.12633 -0.00001 -0.00002 0.00001 -0.00001 -0.12634 D20 1.74173 -0.00002 -0.00041 0.00029 -0.00011 1.74161 D21 -0.36481 -0.00000 -0.00010 0.00002 -0.00009 -0.36490 D22 -2.45766 0.00001 -0.00016 0.00021 0.00005 -2.45761 D23 -1.24342 -0.00003 -0.00037 0.00007 -0.00030 -1.24372 D24 2.93323 -0.00001 -0.00006 -0.00021 -0.00027 2.93296 D25 0.84038 0.00001 -0.00012 -0.00001 -0.00013 0.84025 D26 0.00785 0.00002 0.00030 0.00004 0.00034 0.00819 D27 -3.08366 0.00001 0.00015 0.00018 0.00033 -3.08333 D28 -0.01023 -0.00000 0.00013 -0.00022 -0.00009 -0.01032 D29 -3.14048 -0.00000 -0.00012 0.00005 -0.00006 -3.14054 D30 1.20907 0.00003 0.00128 0.00021 0.00149 1.21056 D31 -0.88052 0.00003 0.00143 -0.00017 0.00126 -0.87926 D32 -2.93374 0.00001 0.00169 -0.00029 0.00141 -2.93233 D33 -2.99624 0.00001 0.00099 0.00046 0.00145 -2.99479 D34 1.19735 0.00001 0.00114 0.00009 0.00122 1.19858 D35 -0.85586 0.00000 0.00140 -0.00003 0.00137 -0.85450 D36 -0.89459 -0.00000 0.00099 0.00034 0.00133 -0.89326 D37 -2.98417 -0.00000 0.00114 -0.00004 0.00110 -2.98307 D38 1.24579 -0.00001 0.00140 -0.00015 0.00125 1.24704 D39 -0.07158 0.00002 0.00051 0.00014 0.00065 -0.07093 D40 -3.11539 0.00003 0.00052 0.00023 0.00075 -3.11464 D41 1.94934 0.00003 0.00048 0.00031 0.00079 1.95013 D42 -1.09447 0.00004 0.00049 0.00040 0.00089 -1.09358 D43 -2.20393 0.00001 0.00028 0.00030 0.00058 -2.20335 D44 1.03544 0.00002 0.00029 0.00039 0.00068 1.03612 D45 0.08938 0.00001 0.00018 0.00010 0.00028 0.08967 D46 -3.02890 0.00000 0.00028 -0.00021 0.00007 -3.02883 D47 -1.97839 -0.00000 -0.00016 0.00051 0.00035 -1.97804 D48 1.18651 -0.00001 -0.00006 0.00020 0.00014 1.18665 D49 2.21091 0.00003 0.00017 0.00031 0.00048 2.21139 D50 -0.90738 0.00002 0.00027 0.00000 0.00027 -0.90711 D51 -3.07561 -0.00000 0.00005 -0.00011 -0.00006 -3.07567 D52 -0.01159 0.00001 -0.00009 0.00031 0.00023 -0.01136 D53 -0.02954 -0.00001 0.00003 -0.00019 -0.00016 -0.02970 D54 3.03449 0.00001 -0.00011 0.00024 0.00013 3.03461 D55 0.05046 0.00004 -0.00032 0.00092 0.00059 0.05106 D56 3.13405 0.00000 -0.00003 0.00016 0.00013 3.13418 D57 -2.99441 0.00005 -0.00031 0.00100 0.00069 -2.99373 D58 0.08918 0.00001 -0.00002 0.00025 0.00022 0.08940 D59 3.13981 0.00001 -0.00006 0.00035 0.00029 3.14009 D60 -0.06831 -0.00000 0.00002 -0.00007 -0.00006 -0.06837 D61 0.07290 -0.00000 0.00007 -0.00006 0.00001 0.07291 D62 -3.13522 -0.00001 0.00015 -0.00049 -0.00033 -3.13555 D63 -3.10271 -0.00001 0.00001 -0.00014 -0.00013 -3.10284 D64 0.10794 -0.00000 0.00005 -0.00015 -0.00010 0.10784 D65 0.10626 0.00001 -0.00008 0.00030 0.00022 0.10648 D66 -2.96628 0.00001 -0.00004 0.00029 0.00026 -2.96603 D67 -0.04601 -0.00001 0.00009 -0.00025 -0.00016 -0.04617 D68 3.02310 -0.00001 0.00004 -0.00025 -0.00020 3.02290 D69 3.03085 -0.00004 0.00026 -0.00079 -0.00053 3.03032 D70 -0.05093 -0.00000 -0.00004 -0.00002 -0.00006 -0.05099 D71 0.09408 -0.00000 -0.00005 0.00008 0.00004 0.09412 D72 -3.10433 0.00000 0.00012 -0.00008 0.00004 -3.10430 D73 -3.07044 0.00001 -0.00014 0.00039 0.00025 -3.07019 D74 0.01433 0.00001 0.00002 0.00022 0.00025 0.01458 D75 0.00802 -0.00001 -0.00052 0.00032 -0.00020 0.00782 D76 3.13754 -0.00001 -0.00026 0.00002 -0.00024 3.13730 D77 -3.12375 0.00000 -0.00012 0.00019 0.00006 -3.12369 D78 0.00577 0.00000 0.00014 -0.00011 0.00003 0.00580 D79 -3.05662 -0.00000 0.00024 -0.00049 -0.00026 -3.05687 D80 0.08473 -0.00000 0.00020 -0.00045 -0.00025 0.08448 D81 0.09765 -0.00000 -0.00003 -0.00019 -0.00022 0.09743 D82 -3.04418 -0.00000 -0.00007 -0.00014 -0.00022 -3.04440 D83 -3.13837 -0.00000 -0.00001 0.00000 -0.00001 -3.13838 D84 0.01085 -0.00000 0.00001 -0.00006 -0.00005 0.01080 D85 0.00346 0.00000 0.00003 -0.00004 -0.00001 0.00345 D86 -3.13050 -0.00000 0.00005 -0.00011 -0.00006 -3.13056 D87 3.13861 0.00000 0.00001 0.00001 0.00002 3.13862 D88 -0.00187 0.00000 0.00000 0.00003 0.00003 -0.00183 D89 -0.00322 0.00000 -0.00003 0.00005 0.00002 -0.00320 D90 3.13949 0.00000 -0.00003 0.00007 0.00004 3.13953 D91 -0.00125 -0.00000 -0.00001 0.00001 -0.00000 -0.00125 D92 -3.14023 -0.00000 0.00000 -0.00002 -0.00002 -3.14025 D93 3.13284 0.00000 -0.00003 0.00007 0.00004 3.13288 D94 -0.00614 0.00000 -0.00002 0.00005 0.00003 -0.00611 D95 -0.00123 0.00000 -0.00001 0.00002 0.00001 -0.00123 D96 3.14155 0.00000 0.00001 -0.00000 0.00001 3.14155 D97 3.13776 0.00000 -0.00002 0.00004 0.00002 3.13779 D98 -0.00264 0.00000 -0.00001 0.00002 0.00002 -0.00262 D99 0.00147 0.00000 0.00001 -0.00001 0.00000 0.00147 D100 -3.14098 -0.00000 0.00001 -0.00002 -0.00001 -3.14098 D101 -3.14132 -0.00000 -0.00001 0.00001 0.00000 -3.14131 D102 -0.00057 -0.00000 -0.00000 -0.00000 -0.00001 -0.00058 D103 0.00078 -0.00000 0.00001 -0.00002 -0.00002 0.00076 D104 3.14123 -0.00000 0.00001 -0.00005 -0.00003 3.14120 D105 -3.13996 -0.00000 0.00001 -0.00001 -0.00001 -3.13996 D106 0.00050 -0.00000 0.00001 -0.00004 -0.00003 0.00047 Item Value Threshold Converged? Maximum Force 0.000258 0.000002 NO RMS Force 0.000041 0.000001 NO Maximum Displacement 0.009374 0.000006 NO RMS Displacement 0.001638 0.000004 NO Predicted change in Energy=-9.576501D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.229925 5.329910 7.763840 2 9 0 -0.202343 7.357932 1.465918 3 9 0 3.055578 10.102242 4.836528 4 8 0 2.793684 5.892456 5.091828 5 1 0 1.846223 5.714282 5.058104 6 7 0 4.824298 6.249332 1.486336 7 7 0 4.795508 8.245473 2.543663 8 7 0 4.712556 7.232072 3.433826 9 7 0 1.923953 7.702649 8.771038 10 7 0 -0.168091 9.199676 15.905750 11 6 0 4.864730 7.603215 1.396209 12 6 0 4.717955 6.054151 2.783161 13 6 0 4.477291 7.502034 4.826306 14 6 0 2.991665 7.284955 5.184376 15 6 0 2.086186 8.056569 4.169964 16 6 0 1.291257 7.348271 3.269718 17 6 0 0.558605 8.049830 2.329321 18 6 0 0.532292 9.444421 2.310737 19 6 0 1.360217 10.112355 3.178566 20 6 0 2.141978 9.442014 4.067240 21 6 0 2.640838 7.810210 6.510140 22 6 0 2.258667 7.094333 7.629824 23 6 0 1.765313 5.490722 9.380866 24 6 0 1.654951 6.829013 9.751688 25 6 0 1.266593 7.316483 11.081120 26 6 0 1.075760 6.442695 12.154439 27 6 0 0.706532 6.923013 13.396591 28 6 0 0.523395 8.295913 13.582620 29 6 0 0.714794 9.178403 12.515787 30 6 0 1.083625 8.688107 11.277749 31 6 0 0.141803 8.795626 14.864925 32 1 0 4.953623 8.129441 0.460703 33 1 0 4.644794 5.109838 3.293894 34 1 0 1.280403 6.269807 3.234354 35 1 0 -0.181315 9.943703 1.664443 36 1 0 2.660357 8.883276 6.635154 37 1 0 1.585105 4.618611 9.986537 38 1 0 1.221136 5.379092 12.029840 39 1 0 0.561158 6.244447 14.224215 40 1 0 0.572752 10.238918 12.663972 41 1 0 1.234143 9.359683 10.445686 42 1 0 4.763097 8.530442 5.013099 43 1 0 5.074008 6.830390 5.440928 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.049299 0.000000 3 F 5.659153 5.431970 0.000000 4 O 2.788177 4.926562 4.225644 0.000000 5 H 2.759706 4.449945 4.556954 0.964658 0.000000 6 N 6.854426 5.147478 5.403431 4.153351 4.681104 7 N 6.506379 5.189198 3.425226 4.004638 4.628998 8 N 5.341414 5.295728 3.598754 2.868033 3.627373 9 N 2.595757 7.616085 4.745419 4.191637 4.212544 10 N 9.328251 14.556852 11.564357 11.689770 11.570517 11 C 7.256503 5.073485 4.621035 4.568756 5.107733 12 C 5.614444 5.257785 4.833928 3.009802 3.679365 13 C 4.289276 5.762981 2.963521 2.344308 3.189406 14 C 3.325069 4.902442 2.839399 1.409545 1.948075 15 C 4.513455 3.610723 2.359832 2.456373 2.516482 16 C 5.015178 2.341929 3.626580 2.774304 2.485202 17 C 6.302799 1.342844 4.090643 4.157076 3.815626 18 C 7.038998 2.367878 3.630333 5.046267 4.815431 19 C 6.682283 3.600222 2.371326 4.850046 4.807485 20 C 5.530099 4.075060 1.364687 3.751515 3.868497 21 C 2.809360 5.807961 2.868170 2.390137 2.670719 22 C 1.769739 6.642273 4.181518 2.858702 2.947608 23 C 1.690117 8.366871 6.601660 4.428858 4.329295 24 C 2.555278 8.507837 6.069150 4.887551 4.827933 25 C 3.984824 9.726849 7.067945 6.342829 6.259372 26 C 4.674157 10.803503 8.418064 7.289342 7.175107 27 C 6.048685 11.973143 9.428690 8.624810 8.502370 28 C 6.750380 12.174604 9.282721 9.111771 9.004558 29 C 6.299804 11.236319 8.081075 8.380597 8.300440 30 C 4.993902 9.984744 6.883147 7.000400 6.936078 31 C 8.172934 13.480311 10.524547 10.534434 10.419859 32 H 8.282012 5.309394 5.161624 5.578240 6.051862 33 H 5.085316 5.647137 5.461633 2.696603 3.363003 34 H 4.722419 2.551453 4.517274 2.425412 1.988674 35 H 8.018966 2.593466 4.534835 6.083600 5.789287 36 H 3.753081 6.102682 2.208424 3.368180 3.632138 37 H 2.421182 9.126872 7.665187 5.200146 5.055505 38 H 4.383929 10.841520 8.798697 7.132494 7.007724 39 H 6.734805 12.829533 10.451477 9.407899 9.270925 40 H 7.131331 11.588670 8.212916 9.008976 8.941101 41 H 4.941959 9.311645 5.944045 6.566402 6.533730 42 H 4.922087 6.213925 2.327522 3.292986 4.054742 43 H 3.966884 6.627132 3.891577 2.490275 3.436691 6 7 8 9 10 6 N 0.000000 7 N 2.259059 0.000000 8 N 2.184257 1.351389 0.000000 9 N 7.974397 6.879003 6.040164 0.000000 10 N 15.541814 14.286118 13.536657 7.584316 0.000000 11 C 1.357482 1.316791 2.076725 7.940161 15.440361 12 C 1.315735 2.205734 1.345694 6.810189 14.351659 13 C 3.584003 2.421656 1.437787 4.703264 12.133246 14 C 4.255180 3.339133 2.455339 3.765451 11.340109 15 C 4.238540 3.165590 2.849476 4.617517 12.004880 16 C 4.107371 3.689431 3.427203 5.548910 12.854054 17 C 4.706225 4.246830 4.375383 6.593969 13.644400 18 C 5.413829 4.434720 4.861114 6.834177 13.615242 19 C 5.457695 3.961006 4.427117 6.115573 12.851067 20 C 4.903990 3.285455 3.448613 5.019826 12.064223 21 C 5.695827 4.534864 3.753661 2.374269 9.904453 22 C 6.711105 5.799113 4.862813 1.335833 8.877645 23 C 8.500381 7.969822 6.861911 2.299930 7.750388 24 C 8.871123 7.989060 7.030419 1.340625 6.842222 25 C 10.288632 9.284634 8.388259 2.432637 5.374178 26 C 11.309171 10.462004 9.481482 3.708681 4.818760 27 C 12.619985 11.672817 10.742460 4.846203 3.499149 28 C 13.000244 11.836894 11.030814 5.046271 2.586865 29 C 12.129150 10.815075 10.111990 4.202745 3.503111 30 C 10.761600 9.500435 8.764492 2.821504 4.821502 31 C 14.401250 13.182303 12.409936 6.442524 1.158709 32 H 2.145567 2.092173 3.114939 8.855661 16.307264 33 H 2.144279 3.227657 2.127922 6.642647 14.104948 34 H 3.951605 4.090999 3.570073 5.755177 13.086120 35 H 6.223846 5.331583 5.868018 7.743266 14.260735 36 H 6.175001 4.658966 4.145661 2.549151 9.697637 37 H 9.241484 8.880156 7.716809 3.332198 7.687453 38 H 11.176116 10.534696 9.461238 4.063577 5.616893 39 H 13.432346 12.584478 11.603534 5.806952 3.477463 40 H 12.606823 11.145678 10.553422 4.838734 3.483962 41 H 10.140683 8.738807 8.111244 2.454801 5.639518 42 H 4.200627 2.486035 2.045098 4.782058 11.975572 43 H 4.004845 3.236381 2.078570 4.666188 11.941759 11 12 13 14 15 11 C 0.000000 12 C 2.084413 0.000000 13 C 3.453392 2.515696 0.000000 14 C 4.237909 3.203247 1.543511 0.000000 15 C 3.952158 3.585960 2.540803 1.563429 0.000000 16 C 4.042863 3.695098 3.549285 2.561505 1.394288 17 C 4.428643 4.635612 4.678795 3.828335 2.391969 18 C 4.795458 5.407115 5.065962 4.355411 2.792390 19 C 4.664138 5.282023 4.386909 3.831329 2.395027 20 C 4.234261 4.445462 3.129439 2.573492 1.390368 21 C 5.580398 4.613950 2.510544 1.468544 2.417593 22 C 6.775580 5.533554 3.598365 2.560047 3.595314 23 C 8.821778 7.250190 5.669587 4.725858 5.817218 24 C 8.984214 7.651325 5.716463 4.780693 5.731361 25 C 10.335681 9.075324 7.033186 6.143977 6.998824 26 C 11.464843 10.061680 8.148261 7.277491 8.208373 27 C 12.718587 11.379426 9.381028 8.531899 9.397821 28 C 12.955140 11.800346 9.640362 8.811634 9.544512 29 C 11.972812 10.977717 8.723229 7.906888 8.531823 30 C 10.635723 9.607504 7.385450 6.537481 7.205872 31 C 14.322507 13.207039 11.011072 10.203767 10.895367 32 H 1.077027 3.123488 4.436104 5.184161 4.688936 33 H 3.141101 1.076071 2.845865 3.322333 3.999650 34 H 4.243131 3.473738 3.777935 2.785952 2.171904 35 H 5.568878 6.354761 6.136916 5.433844 3.870461 36 H 5.826180 5.203414 2.912218 2.183839 2.662758 37 H 9.667344 7.985246 6.580794 5.669969 6.775187 38 H 11.458474 9.908811 8.185374 7.323078 8.348344 39 H 13.598703 12.174272 10.258573 9.418530 10.329446 40 H 12.342224 11.503279 9.174147 8.397702 8.899512 41 H 9.907542 9.043107 6.748800 5.922395 6.465971 42 H 3.735235 3.332668 1.083604 2.172221 2.846276 43 H 4.123204 2.791603 1.088548 2.146765 3.470727 16 17 18 19 20 16 C 0.000000 17 C 1.383225 0.000000 18 C 2.426833 1.394963 0.000000 19 C 2.766446 2.370192 1.372852 0.000000 20 C 2.396566 2.732327 2.382519 1.360238 0.000000 21 C 3.540493 4.676790 4.975098 4.247263 2.979834 22 C 4.473353 5.647877 6.065968 5.452465 4.268165 23 C 6.404790 7.597990 8.193826 7.745458 6.632436 24 C 6.512897 7.601572 7.966710 7.353444 6.275183 25 C 7.811505 8.810961 9.054663 8.383080 7.380969 26 C 8.933351 9.969116 10.305541 9.701217 8.691118 27 C 10.152650 11.125469 11.370313 10.724143 9.769476 28 C 10.384776 11.256045 11.330247 10.594531 9.719868 29 C 9.443065 10.249984 10.210148 9.405984 8.572299 30 C 8.121997 8.986513 9.015724 8.228108 7.326660 31 C 11.741589 12.564685 12.577005 11.823253 11.000388 32 H 4.681209 4.776427 4.969906 4.922529 4.757657 33 H 4.032044 5.125514 6.055401 5.985559 5.062598 34 H 1.079098 2.123336 3.389824 3.843781 3.391004 35 H 3.388458 2.139229 1.084534 2.167333 3.379765 36 H 3.944215 4.863352 4.852229 3.892172 2.678636 37 H 7.256241 8.453397 9.127692 8.751015 7.655939 38 H 8.978993 10.083247 10.557574 10.038336 8.986562 39 H 11.034150 12.031122 12.335786 11.730540 10.765109 40 H 9.855156 10.563963 10.383754 9.518879 8.775041 41 H 7.452755 8.249088 8.165609 7.307082 6.443254 42 H 4.060859 5.011129 5.102728 4.177027 2.931873 43 H 4.392215 5.617650 6.103968 5.448102 4.159855 21 22 23 24 25 21 C 0.000000 22 C 1.382833 0.000000 23 C 3.793104 2.425101 0.000000 24 C 3.527372 2.221975 1.393095 0.000000 25 C 4.798559 3.597916 2.544207 1.468277 0.000000 26 C 6.014788 4.721868 3.012382 2.501583 1.397117 27 C 7.207764 5.974452 4.393009 3.767446 2.414517 28 C 7.398611 6.315912 5.202519 4.255380 2.787316 29 C 6.453634 5.531684 4.952809 3.747502 2.414436 30 C 5.091730 4.150687 3.779701 2.472147 1.397675 31 C 8.776027 7.728014 6.605535 5.683518 4.215472 32 H 6.484333 7.728554 9.833487 9.944584 11.271573 33 H 4.653181 5.332177 6.744458 7.321054 8.770542 34 H 3.867092 4.577882 6.214637 6.551995 7.916278 35 H 5.999760 7.046857 9.119297 8.858707 9.882941 36 H 1.080500 2.085915 4.455273 3.865698 4.915692 37 H 4.835929 3.483817 1.076982 2.223940 2.928835 38 H 6.196207 4.835149 2.706595 2.735040 2.157689 39 H 8.141476 6.862203 5.047387 4.641292 3.394988 40 H 6.931468 6.170362 5.894604 4.613026 3.395212 41 H 4.457373 3.756400 4.047820 2.657631 2.139976 42 H 2.695152 3.896386 6.107699 5.916895 7.107750 43 H 2.832592 3.575902 5.316510 5.502054 6.822350 26 27 28 29 30 26 C 0.000000 27 C 1.382019 0.000000 28 C 2.404002 1.397498 0.000000 29 C 2.782979 2.421295 1.397696 0.000000 30 C 2.410503 2.783388 2.404184 1.381725 0.000000 31 C 3.708814 2.445732 1.428157 2.448119 3.710312 32 H 12.434887 13.668594 13.850608 12.821586 11.502065 33 H 9.644883 10.993726 11.532341 10.818570 9.446052 34 H 8.924107 10.199366 10.571886 9.742938 8.401375 35 H 11.130018 12.147269 12.052169 10.915144 9.777129 36 H 6.239382 7.305963 7.292385 6.201142 4.906920 37 H 2.878630 4.208400 5.251818 5.286421 4.298780 38 H 1.080699 2.125210 3.377249 3.863585 3.396194 39 H 2.141982 1.080068 2.149787 3.398592 3.863432 40 H 3.863153 3.398507 2.149795 1.080197 2.141873 41 H 3.384338 3.863105 3.387791 2.141940 1.079815 42 H 8.303847 9.451057 9.563826 8.549792 7.266995 43 H 7.823524 9.076122 9.441556 8.635366 7.310455 31 32 33 34 35 31 C 0.000000 32 H 15.201284 0.000000 33 H 12.951862 4.152150 0.000000 34 H 11.956018 4.964265 3.559242 0.000000 35 H 13.254252 5.577466 7.022300 4.254262 0.000000 36 H 8.606969 6.629569 5.416720 4.505545 5.823021 37 H 6.582496 10.696465 7.375261 6.957821 10.036637 38 H 4.568957 12.463580 9.386730 8.840671 11.412450 39 H 2.663623 14.569873 11.723282 11.013401 13.114253 40 H 2.667021 13.136275 11.431857 10.255355 11.029298 41 H 4.587051 10.726039 8.991210 7.845558 8.913744 42 H 10.885088 4.573994 3.830169 4.517031 6.136613 43 H 10.816678 5.148268 2.784651 4.424326 7.181432 36 37 38 39 40 36 H 0.000000 37 H 5.529494 0.000000 38 H 6.591912 2.210406 0.000000 39 H 8.304450 4.652926 2.449426 0.000000 40 H 6.522462 6.307247 4.943727 4.288390 0.000000 41 H 4.096487 4.776166 4.284253 4.943166 2.476143 42 H 2.679006 7.080758 8.468243 10.379148 8.888967 43 H 3.386182 6.142228 7.769470 9.892182 9.167973 41 42 43 41 H 0.000000 42 H 6.531015 0.000000 43 H 6.796285 1.780415 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3367150 0.0584599 0.0557214 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.4667416080 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.4314948788 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-47478.chk" B after Tr= -0.000127 -0.000391 0.000460 Rot= 1.000000 0.000016 0.000001 0.000006 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1149. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2303 1634. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1149. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 2475 2417. Error on total polarization charges = 0.00602 SCF Done: E(RPW6B95D3) = -1756.79213784 A.U. after 9 cycles NFock= 9 Conv=0.59D-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 -0.000019225 0.000005268 0.000021738 2 9 0.000001197 -0.000011532 -0.000002844 3 9 -0.000009196 -0.000004962 -0.000021175 4 8 -0.000094124 -0.000061422 0.000042313 5 1 0.000084372 0.000010281 -0.000023418 6 7 0.000011813 -0.000010656 -0.000025968 7 7 0.000003755 -0.000024466 -0.000014221 8 7 0.000008565 -0.000006441 -0.000002299 9 7 0.000002301 0.000004606 -0.000028217 10 7 -0.000001261 0.000008857 0.000017627 11 6 -0.000009068 0.000037291 -0.000025122 12 6 -0.000015551 0.000002858 0.000029528 13 6 -0.000010320 -0.000015267 0.000023819 14 6 -0.000005138 0.000093864 -0.000016805 15 6 0.000008428 -0.000052663 0.000022579 16 6 0.000008449 0.000023574 -0.000004216 17 6 -0.000006943 -0.000024384 -0.000013965 18 6 -0.000001469 0.000031727 -0.000003583 19 6 0.000006847 0.000002779 0.000025212 20 6 0.000012833 0.000034811 -0.000005808 21 6 0.000000666 -0.000031479 -0.000010633 22 6 0.000011849 0.000000563 0.000000854 23 6 0.000018560 -0.000001591 -0.000024837 24 6 -0.000013925 -0.000009498 0.000032954 25 6 -0.000001554 0.000010679 0.000002411 26 6 0.000006579 -0.000025307 -0.000015610 27 6 -0.000006804 -0.000004884 0.000034301 28 6 0.000003952 -0.000004338 -0.000004720 29 6 -0.000003400 0.000029212 0.000006014 30 6 0.000008785 -0.000005967 -0.000006905 31 6 0.000006032 -0.000014521 -0.000024122 32 1 -0.000001157 -0.000005072 0.000003402 33 1 0.000002771 0.000016448 0.000005534 34 1 -0.000009001 0.000005012 0.000008005 35 1 -0.000002116 -0.000007661 0.000008003 36 1 0.000000080 -0.000005032 0.000003268 37 1 0.000003322 0.000003224 -0.000008272 38 1 -0.000005196 0.000015588 0.000005863 39 1 0.000003096 0.000005332 -0.000011362 40 1 0.000004530 -0.000011686 -0.000004316 41 1 -0.000002269 -0.000001627 0.000008392 42 1 0.000007899 -0.000014470 -0.000004564 43 1 -0.000008962 0.000012956 0.000001163 ------------------------------------------------------------------- Cartesian Forces: Max 0.000094124 RMS 0.000021188 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000084724 RMS 0.000010957 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= -1.00D-06 DEPred=-9.58D-07 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 6.07D-03 DXNew= 4.2426D-01 1.8204D-02 Trust test= 1.04D+00 RLast= 6.07D-03 DXMaxT set to 2.52D-01 ITU= 1 0 0 1 1 0 -1 1 0 Eigenvalues --- 0.00566 0.00888 0.01029 0.01199 0.01238 Eigenvalues --- 0.01276 0.01512 0.01630 0.01716 0.01749 Eigenvalues --- 0.01767 0.01842 0.01880 0.02023 0.02091 Eigenvalues --- 0.02122 0.02125 0.02152 0.02184 0.02192 Eigenvalues --- 0.02197 0.02225 0.02226 0.02255 0.02256 Eigenvalues --- 0.02259 0.02265 0.02274 0.02305 0.02341 Eigenvalues --- 0.02367 0.02491 0.02511 0.02552 0.02611 Eigenvalues --- 0.03635 0.05265 0.05529 0.06890 0.06997 Eigenvalues --- 0.07917 0.08134 0.09287 0.12590 0.13086 Eigenvalues --- 0.15684 0.15962 0.15989 0.15999 0.16000 Eigenvalues --- 0.16001 0.16003 0.16007 0.16039 0.16083 Eigenvalues --- 0.16274 0.16946 0.20056 0.21981 0.22084 Eigenvalues --- 0.22700 0.22975 0.23327 0.23542 0.23641 Eigenvalues --- 0.23732 0.24020 0.24837 0.24931 0.24971 Eigenvalues --- 0.24989 0.25100 0.25387 0.25865 0.26025 Eigenvalues --- 0.27655 0.28169 0.29815 0.33858 0.34845 Eigenvalues --- 0.34914 0.35391 0.35474 0.35665 0.35788 Eigenvalues --- 0.35860 0.35885 0.35955 0.35985 0.36047 Eigenvalues --- 0.36321 0.36359 0.36545 0.37339 0.38454 Eigenvalues --- 0.40174 0.41280 0.41804 0.42175 0.42919 Eigenvalues --- 0.44270 0.44756 0.45014 0.46088 0.46274 Eigenvalues --- 0.46954 0.47129 0.47278 0.47361 0.49010 Eigenvalues --- 0.49221 0.50938 0.52303 0.52551 0.53041 Eigenvalues --- 0.54045 0.54240 0.54632 0.56383 0.56981 Eigenvalues --- 0.60836 0.67497 1.28739 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 RFO step: Lambda=-2.06808570D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.58941 -0.37999 -0.15878 -0.03300 -0.00273 RFO-DIIS coefs: -0.01491 Iteration 1 RMS(Cart)= 0.00068431 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34432 -0.00001 0.00010 -0.00011 -0.00001 3.34431 R2 3.19386 -0.00002 0.00002 -0.00010 -0.00008 3.19378 R3 2.53761 0.00001 -0.00005 0.00005 -0.00000 2.53760 R4 2.57888 -0.00002 0.00002 -0.00003 -0.00002 2.57887 R5 1.82294 -0.00008 -0.00006 -0.00013 -0.00019 1.82275 R6 2.66365 0.00005 0.00019 0.00000 0.00019 2.66385 R7 2.56527 0.00001 0.00002 0.00002 0.00004 2.56531 R8 2.48638 0.00004 -0.00011 0.00015 0.00003 2.48641 R9 2.55375 0.00001 -0.00006 0.00007 0.00001 2.55376 R10 2.48837 0.00000 -0.00002 0.00002 -0.00000 2.48837 R11 2.54299 -0.00002 0.00007 -0.00009 -0.00003 2.54296 R12 2.71702 0.00002 -0.00002 0.00008 0.00006 2.71708 R13 2.52436 -0.00000 -0.00001 0.00001 0.00000 2.52436 R14 2.53341 0.00003 0.00000 0.00004 0.00004 2.53346 R15 2.18964 0.00002 0.00001 0.00001 0.00002 2.18966 R16 2.03529 -0.00001 -0.00005 0.00002 -0.00003 2.03526 R17 2.03348 -0.00001 -0.00003 -0.00001 -0.00004 2.03344 R18 2.91681 -0.00000 -0.00002 0.00001 -0.00001 2.91680 R19 2.04772 -0.00001 -0.00001 -0.00004 -0.00005 2.04767 R20 2.05706 -0.00001 -0.00003 -0.00001 -0.00004 2.05702 R21 2.95445 -0.00002 -0.00010 -0.00007 -0.00017 2.95429 R22 2.77515 -0.00002 0.00009 -0.00012 -0.00003 2.77512 R23 2.63482 -0.00001 0.00001 -0.00002 -0.00001 2.63481 R24 2.62742 0.00003 0.00004 0.00004 0.00008 2.62750 R25 2.61392 -0.00000 0.00001 -0.00001 -0.00001 2.61391 R26 2.03920 -0.00000 -0.00001 -0.00001 -0.00001 2.03919 R27 2.63610 0.00003 0.00006 0.00001 0.00007 2.63617 R28 2.59431 0.00001 -0.00001 0.00004 0.00004 2.59435 R29 2.04947 -0.00001 -0.00001 -0.00001 -0.00002 2.04945 R30 2.57048 -0.00001 -0.00004 0.00001 -0.00003 2.57045 R31 2.61318 -0.00000 -0.00001 -0.00001 -0.00002 2.61315 R32 2.04185 -0.00000 -0.00002 0.00001 -0.00001 2.04184 R33 2.63257 0.00000 -0.00001 0.00003 0.00002 2.63258 R34 2.03520 -0.00001 -0.00002 -0.00000 -0.00003 2.03517 R35 2.77464 0.00000 0.00004 -0.00001 0.00002 2.77466 R36 2.64017 0.00001 0.00002 0.00000 0.00002 2.64019 R37 2.64122 -0.00000 0.00004 -0.00004 0.00000 2.64122 R38 2.61164 0.00001 -0.00003 0.00005 0.00003 2.61166 R39 2.04222 -0.00002 -0.00003 -0.00003 -0.00006 2.04217 R40 2.64089 -0.00000 0.00002 -0.00002 0.00000 2.64089 R41 2.04103 -0.00001 -0.00002 -0.00002 -0.00004 2.04099 R42 2.64126 0.00001 0.00001 0.00000 0.00002 2.64128 R43 2.69883 -0.00001 -0.00004 0.00000 -0.00003 2.69879 R44 2.61108 0.00000 -0.00004 0.00003 -0.00000 2.61108 R45 2.04128 -0.00001 -0.00001 -0.00003 -0.00004 2.04124 R46 2.04055 -0.00001 -0.00002 -0.00000 -0.00003 2.04053 A1 1.55285 0.00001 -0.00001 0.00001 0.00001 1.55285 A2 1.89940 0.00001 0.00000 0.00007 0.00007 1.89947 A3 1.78830 -0.00000 -0.00020 0.00016 -0.00004 1.78826 A4 1.78387 0.00002 -0.00025 0.00030 0.00005 1.78392 A5 1.91523 -0.00001 0.00011 -0.00016 -0.00005 1.91518 A6 2.10271 0.00002 -0.00013 0.00019 0.00006 2.10278 A7 2.25659 -0.00001 0.00003 -0.00004 -0.00001 2.25659 A8 1.95890 0.00000 0.00004 -0.00000 0.00004 1.95894 A9 2.01200 -0.00002 0.00029 -0.00030 -0.00002 2.01198 A10 2.15008 0.00001 -0.00012 0.00012 -0.00000 2.15007 A11 2.12108 0.00001 -0.00016 0.00018 0.00002 2.12110 A12 1.92521 0.00001 0.00005 0.00001 0.00006 1.92527 A13 2.21866 0.00001 -0.00004 0.00010 0.00006 2.21872 A14 2.13932 -0.00002 -0.00001 -0.00011 -0.00012 2.13920 A15 1.93452 0.00001 0.00002 0.00003 0.00004 1.93457 A16 1.87758 -0.00001 0.00004 -0.00012 -0.00008 1.87749 A17 1.91908 0.00001 -0.00001 0.00011 0.00009 1.91917 A18 1.92554 0.00001 -0.00000 0.00006 0.00006 1.92560 A19 1.88584 -0.00001 0.00001 -0.00002 -0.00002 1.88583 A20 1.92161 -0.00000 -0.00005 -0.00005 -0.00010 1.92151 A21 1.83268 0.00000 0.00000 -0.00004 -0.00003 1.83264 A22 1.94295 0.00000 0.00010 0.00001 0.00011 1.94306 A23 1.95958 -0.00002 -0.00009 -0.00019 -0.00028 1.95930 A24 1.91507 -0.00000 0.00006 0.00010 0.00016 1.91523 A25 1.97041 0.00001 -0.00000 0.00006 0.00006 1.97047 A26 1.84509 0.00001 -0.00006 0.00006 0.00000 1.84510 A27 2.09257 -0.00000 0.00015 -0.00004 0.00011 2.09268 A28 2.11354 0.00001 -0.00011 0.00011 0.00000 2.11354 A29 2.07302 -0.00001 -0.00005 -0.00004 -0.00009 2.07293 A30 2.07521 0.00002 0.00002 0.00006 0.00008 2.07529 A31 2.13483 -0.00001 0.00005 -0.00004 0.00001 2.13484 A32 2.07064 -0.00001 -0.00008 -0.00000 -0.00008 2.07055 A33 2.06683 -0.00001 -0.00002 -0.00002 -0.00004 2.06680 A34 2.08962 0.00002 0.00003 0.00006 0.00009 2.08970 A35 2.12481 -0.00001 -0.00002 -0.00004 -0.00007 2.12474 A36 2.05624 -0.00000 0.00001 0.00001 0.00002 2.05627 A37 2.07213 -0.00001 -0.00002 -0.00005 -0.00007 2.07206 A38 2.15260 0.00001 0.00001 0.00003 0.00003 2.15263 A39 2.11744 0.00000 -0.00003 -0.00002 -0.00005 2.11739 A40 2.05703 0.00001 -0.00008 0.00006 -0.00002 2.05701 A41 2.11136 -0.00001 0.00001 -0.00004 -0.00003 2.11132 A42 2.11329 0.00000 0.00005 0.00001 0.00006 2.11335 A43 2.22918 -0.00000 0.00011 -0.00011 -0.00000 2.22918 A44 2.04356 0.00000 -0.00007 0.00007 0.00001 2.04356 A45 2.01024 -0.00000 -0.00004 0.00004 -0.00000 2.01024 A46 1.96628 -0.00000 -0.00004 0.00002 -0.00002 1.96626 A47 2.19191 -0.00000 0.00010 -0.00009 0.00001 2.19192 A48 2.12379 0.00000 -0.00006 0.00008 0.00002 2.12381 A49 1.94750 0.00001 0.00001 0.00004 0.00005 1.94756 A50 2.10251 -0.00001 0.00002 -0.00007 -0.00005 2.10245 A51 2.23314 0.00000 -0.00003 0.00003 -0.00001 2.23313 A52 1.99920 -0.00002 -0.00001 -0.00007 -0.00007 1.99913 A53 2.09328 0.00001 0.00001 0.00003 0.00004 2.09333 A54 2.19064 0.00001 -0.00001 0.00004 0.00003 2.19067 A55 2.12243 -0.00000 0.00001 -0.00000 0.00001 2.12244 A56 2.08039 -0.00000 -0.00001 -0.00001 -0.00001 2.08038 A57 2.08037 0.00000 -0.00001 0.00001 0.00000 2.08037 A58 2.10554 -0.00000 0.00001 -0.00001 -0.00000 2.10553 A59 2.10433 0.00001 0.00002 0.00002 0.00004 2.10437 A60 2.07329 -0.00000 -0.00003 -0.00001 -0.00004 2.07326 A61 2.08988 -0.00001 -0.00001 -0.00002 -0.00002 2.08986 A62 2.10172 -0.00000 -0.00001 0.00000 -0.00001 2.10171 A63 2.09158 0.00001 0.00002 0.00002 0.00003 2.09162 A64 2.09523 0.00001 0.00001 0.00003 0.00004 2.09527 A65 2.09241 -0.00001 -0.00002 -0.00001 -0.00003 2.09238 A66 2.09554 -0.00000 0.00001 -0.00002 -0.00001 2.09553 A67 2.09026 -0.00001 -0.00000 -0.00003 -0.00003 2.09023 A68 2.09113 0.00001 0.00001 0.00002 0.00004 2.09116 A69 2.10180 0.00000 -0.00001 0.00000 -0.00001 2.10179 A70 2.10508 0.00000 0.00001 0.00001 0.00002 2.10510 A71 2.07566 0.00000 0.00000 0.00002 0.00002 2.07568 A72 2.10244 -0.00001 -0.00001 -0.00003 -0.00003 2.10240 A73 3.14034 0.00000 0.00027 -0.00017 0.00009 3.14043 A74 3.14127 0.00000 -0.00005 0.00029 0.00024 3.14150 D1 -0.00319 -0.00001 -0.00016 -0.00018 -0.00034 -0.00354 D2 3.08600 -0.00000 -0.00018 0.00007 -0.00011 3.08589 D3 -0.00247 0.00000 0.00012 0.00020 0.00032 -0.00215 D4 3.12989 0.00000 0.00001 0.00011 0.00013 3.13001 D5 -2.86572 0.00001 0.00110 0.00039 0.00149 -2.86423 D6 -0.79458 0.00001 0.00123 0.00049 0.00172 -0.79286 D7 1.27019 0.00002 0.00116 0.00045 0.00161 1.27179 D8 0.00400 0.00001 -0.00014 0.00044 0.00030 0.00430 D9 3.13863 0.00000 0.00008 -0.00003 0.00005 3.13868 D10 -0.01303 -0.00000 0.00010 -0.00034 -0.00024 -0.01328 D11 3.13010 0.00000 0.00006 -0.00004 0.00002 3.13012 D12 -0.01426 0.00000 -0.00005 0.00011 0.00006 -0.01420 D13 -3.02754 0.00000 -0.00019 0.00021 0.00002 -3.02752 D14 0.00635 -0.00000 0.00012 -0.00035 -0.00023 0.00613 D15 -3.12840 0.00000 -0.00009 0.00011 0.00002 -3.12838 D16 0.01810 0.00000 -0.00003 0.00015 0.00013 0.01822 D17 -3.12495 -0.00000 0.00001 -0.00013 -0.00012 -3.12508 D18 3.01671 0.00000 0.00011 0.00007 0.00017 3.01688 D19 -0.12634 -0.00000 0.00014 -0.00022 -0.00008 -0.12642 D20 1.74161 -0.00000 0.00001 -0.00027 -0.00026 1.74136 D21 -0.36490 -0.00001 -0.00002 -0.00028 -0.00031 -0.36520 D22 -2.45761 -0.00000 0.00002 -0.00021 -0.00019 -2.45779 D23 -1.24372 0.00000 -0.00015 -0.00015 -0.00030 -1.24402 D24 2.93296 -0.00001 -0.00019 -0.00017 -0.00035 2.93261 D25 0.84025 0.00000 -0.00014 -0.00009 -0.00023 0.84002 D26 0.00819 0.00000 0.00016 0.00011 0.00027 0.00846 D27 -3.08333 0.00000 0.00017 -0.00013 0.00005 -3.08328 D28 -0.01032 -0.00000 -0.00007 0.00005 -0.00002 -0.01034 D29 -3.14054 -0.00000 -0.00005 -0.00005 -0.00010 -3.14064 D30 1.21056 0.00001 0.00002 0.00013 0.00016 1.21071 D31 -0.87926 0.00000 -0.00013 0.00009 -0.00003 -0.87929 D32 -2.93233 -0.00001 -0.00009 -0.00009 -0.00018 -2.93251 D33 -2.99479 0.00001 0.00008 0.00004 0.00012 -2.99467 D34 1.19858 0.00000 -0.00007 -0.00000 -0.00007 1.19851 D35 -0.85450 -0.00001 -0.00003 -0.00018 -0.00022 -0.85471 D36 -0.89326 0.00000 0.00003 -0.00000 0.00003 -0.89323 D37 -2.98307 -0.00000 -0.00012 -0.00004 -0.00016 -2.98324 D38 1.24704 -0.00001 -0.00009 -0.00022 -0.00031 1.24673 D39 -0.07093 0.00000 -0.00004 0.00019 0.00015 -0.07078 D40 -3.11464 -0.00000 0.00012 -0.00020 -0.00008 -3.11472 D41 1.95013 0.00000 0.00006 0.00021 0.00027 1.95040 D42 -1.09358 0.00000 0.00022 -0.00018 0.00004 -1.09354 D43 -2.20335 0.00001 0.00005 0.00038 0.00043 -2.20292 D44 1.03612 0.00001 0.00021 -0.00001 0.00020 1.03632 D45 0.08967 -0.00000 0.00007 -0.00038 -0.00031 0.08936 D46 -3.02883 -0.00000 0.00002 -0.00036 -0.00035 -3.02918 D47 -1.97804 0.00000 0.00013 -0.00024 -0.00011 -1.97815 D48 1.18665 0.00000 0.00008 -0.00022 -0.00015 1.18650 D49 2.21139 -0.00000 0.00010 -0.00044 -0.00034 2.21105 D50 -0.90711 -0.00000 0.00005 -0.00042 -0.00038 -0.90749 D51 -3.07567 -0.00000 0.00005 -0.00033 -0.00028 -3.07595 D52 -0.01136 0.00000 -0.00005 -0.00002 -0.00007 -0.01143 D53 -0.02970 -0.00000 -0.00011 0.00006 -0.00005 -0.02975 D54 3.03461 0.00000 -0.00021 0.00037 0.00016 3.03477 D55 0.05106 0.00001 0.00028 0.00005 0.00034 0.05139 D56 3.13418 0.00001 -0.00002 0.00058 0.00057 3.13475 D57 -2.99373 0.00001 0.00043 -0.00033 0.00010 -2.99363 D58 0.08940 0.00001 0.00013 0.00020 0.00033 0.08973 D59 3.14009 0.00000 0.00021 -0.00015 0.00006 3.14015 D60 -0.06837 -0.00000 0.00001 -0.00023 -0.00022 -0.06859 D61 0.07291 -0.00001 0.00030 -0.00044 -0.00015 0.07276 D62 -3.13555 -0.00001 0.00010 -0.00052 -0.00042 -3.13598 D63 -3.10284 0.00000 -0.00012 0.00005 -0.00006 -3.10290 D64 0.10784 0.00000 -0.00006 0.00020 0.00014 0.10799 D65 0.10648 0.00000 0.00009 0.00013 0.00022 0.10670 D66 -2.96603 0.00001 0.00015 0.00028 0.00043 -2.96560 D67 -0.04617 -0.00000 -0.00007 0.00013 0.00005 -0.04612 D68 3.02290 -0.00000 -0.00014 -0.00003 -0.00017 3.02273 D69 3.03032 -0.00001 -0.00035 0.00025 -0.00010 3.03022 D70 -0.05099 -0.00001 -0.00004 -0.00030 -0.00034 -0.05132 D71 0.09412 -0.00001 0.00002 -0.00035 -0.00033 0.09379 D72 -3.10430 -0.00000 -0.00000 -0.00007 -0.00008 -3.10437 D73 -3.07019 -0.00000 0.00007 -0.00036 -0.00029 -3.07048 D74 0.01458 -0.00000 0.00005 -0.00009 -0.00004 0.01454 D75 0.00782 -0.00000 -0.00006 -0.00019 -0.00025 0.00757 D76 3.13730 -0.00000 -0.00008 -0.00009 -0.00016 3.13714 D77 -3.12369 -0.00000 0.00006 -0.00009 -0.00003 -3.12372 D78 0.00580 0.00000 0.00004 0.00001 0.00005 0.00585 D79 -3.05687 -0.00000 -0.00027 -0.00024 -0.00052 -3.05739 D80 0.08448 -0.00000 -0.00027 -0.00026 -0.00052 0.08396 D81 0.09743 -0.00000 -0.00025 -0.00035 -0.00060 0.09682 D82 -3.04440 -0.00001 -0.00025 -0.00036 -0.00061 -3.04501 D83 -3.13838 -0.00000 -0.00001 -0.00000 -0.00001 -3.13839 D84 0.01080 -0.00000 -0.00003 -0.00005 -0.00008 0.01072 D85 0.00345 -0.00000 -0.00001 0.00001 -0.00000 0.00344 D86 -3.13056 -0.00000 -0.00003 -0.00004 -0.00007 -3.13063 D87 3.13862 0.00000 0.00001 0.00000 0.00001 3.13863 D88 -0.00183 0.00000 0.00001 0.00003 0.00004 -0.00179 D89 -0.00320 0.00000 0.00001 -0.00001 0.00000 -0.00319 D90 3.13953 0.00000 0.00001 0.00002 0.00003 3.13957 D91 -0.00125 -0.00000 0.00000 -0.00000 -0.00000 -0.00125 D92 -3.14025 -0.00000 -0.00000 -0.00002 -0.00002 -3.14027 D93 3.13288 0.00000 0.00003 0.00004 0.00007 3.13295 D94 -0.00611 0.00000 0.00002 0.00003 0.00004 -0.00607 D95 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00122 D96 3.14155 0.00000 -0.00000 0.00000 -0.00000 3.14155 D97 3.13779 0.00000 0.00001 0.00002 0.00002 3.13781 D98 -0.00262 0.00000 0.00000 0.00002 0.00002 -0.00260 D99 0.00147 -0.00000 0.00000 -0.00000 -0.00000 0.00147 D100 -3.14098 0.00000 -0.00000 0.00000 0.00000 -3.14098 D101 -3.14131 -0.00000 0.00001 -0.00000 0.00000 -3.14131 D102 -0.00058 0.00000 0.00000 0.00000 0.00000 -0.00058 D103 0.00076 -0.00000 -0.00001 0.00001 -0.00000 0.00076 D104 3.14120 -0.00000 -0.00001 -0.00002 -0.00003 3.14117 D105 -3.13996 -0.00000 -0.00000 0.00000 -0.00000 -3.13997 D106 0.00047 -0.00000 -0.00001 -0.00003 -0.00003 0.00044 Item Value Threshold Converged? Maximum Force 0.000085 0.000002 NO RMS Force 0.000011 0.000001 NO Maximum Displacement 0.002986 0.000006 NO RMS Displacement 0.000684 0.000004 NO Predicted change in Energy=-1.020064D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.229287 5.330123 7.763423 2 9 0 -0.203192 7.357411 1.466798 3 9 0 3.055770 10.102435 4.835794 4 8 0 2.794083 5.892597 5.092163 5 1 0 1.846791 5.714328 5.057060 6 7 0 4.825329 6.249013 1.486555 7 7 0 4.795635 8.245388 2.543420 8 7 0 4.712946 7.232187 3.433841 9 7 0 1.923868 7.702801 8.770878 10 7 0 -0.167619 9.199584 15.905826 11 6 0 4.865091 7.602915 1.396102 12 6 0 4.718791 6.054145 2.783430 13 6 0 4.477523 7.502354 4.826287 14 6 0 2.991896 7.285250 5.184309 15 6 0 2.086279 8.056561 4.169927 16 6 0 1.291089 7.348170 3.269997 17 6 0 0.558012 8.049534 2.329790 18 6 0 0.531362 9.444159 2.311302 19 6 0 1.359538 10.112272 3.178784 20 6 0 2.141899 9.442039 4.066988 21 6 0 2.640947 7.810454 6.510043 22 6 0 2.258602 7.094550 7.629635 23 6 0 1.765001 5.490865 9.380507 24 6 0 1.654728 6.829129 9.751489 25 6 0 1.266446 7.316515 11.080988 26 6 0 1.074896 6.442584 12.154076 27 6 0 0.705765 6.922844 13.396294 28 6 0 0.523462 8.295821 13.582585 29 6 0 0.715575 9.178463 12.515995 30 6 0 1.084297 8.688208 11.277912 31 6 0 0.141979 8.795462 14.864931 32 1 0 4.953883 8.128946 0.460493 33 1 0 4.646010 5.109991 3.294463 34 1 0 1.280155 6.269709 3.234798 35 1 0 -0.182816 9.943238 1.665503 36 1 0 2.660546 8.883505 6.635126 37 1 0 1.584726 4.618711 9.986069 38 1 0 1.219556 5.378937 12.029277 39 1 0 0.559821 6.244178 14.223707 40 1 0 0.574180 10.239015 12.664381 41 1 0 1.235331 9.359888 10.446044 42 1 0 4.763307 8.530778 5.012869 43 1 0 5.074228 6.830947 5.441142 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.048002 0.000000 3 F 5.659421 5.431955 0.000000 4 O 2.787651 4.926725 4.225748 0.000000 5 H 2.760129 4.448835 4.556981 0.964559 0.000000 6 N 6.854404 5.149268 5.403481 4.153721 4.680393 7 N 6.506408 5.189980 3.425016 4.004738 4.628211 8 N 5.341506 5.296542 3.598615 2.868200 3.626787 9 N 2.595736 7.615332 4.745981 4.191308 4.213361 10 N 9.328270 14.556113 11.565077 11.689446 11.571542 11 C 7.256433 5.074718 4.620901 4.568931 5.106810 12 C 5.614461 5.259082 4.833890 3.010125 3.678757 13 C 4.289513 5.763356 2.963427 2.344350 3.189208 14 C 3.325044 4.902417 2.839380 1.409646 1.948141 15 C 4.512995 3.610734 2.359850 2.456470 2.516031 16 C 5.014340 2.341899 3.626541 2.774522 2.484319 17 C 6.301803 1.342841 4.090630 4.157295 3.814727 18 C 7.038029 2.367969 3.630292 5.046453 4.814684 19 C 6.681640 3.600317 2.371282 4.850216 4.807000 20 C 5.529839 4.075061 1.364678 3.751649 3.868225 21 C 2.809353 5.807641 2.868513 2.389981 2.671252 22 C 1.769734 6.641543 4.181913 2.858355 2.948345 23 C 1.690077 8.365678 6.602051 4.428351 4.329991 24 C 2.555297 8.506884 6.069721 4.887181 4.828803 25 C 3.984853 9.725953 7.068626 6.342494 6.260312 26 C 4.674186 10.802237 8.418766 7.288943 7.175918 27 C 6.048729 11.971965 9.429448 8.624447 8.503251 28 C 6.750396 12.173781 9.283469 9.111447 9.005547 29 C 6.299840 11.235886 8.081814 8.380357 8.301541 30 C 4.993933 9.984318 6.883867 7.000164 6.937172 31 C 8.172934 13.479507 10.525300 10.534101 10.420849 32 H 8.281885 5.310682 5.161468 5.578384 6.050854 33 H 5.085333 5.648541 5.461599 2.697004 3.362677 34 H 4.721453 2.551321 4.517277 2.425695 1.987502 35 H 8.017712 2.593531 4.534813 6.083718 5.788407 36 H 3.753074 6.102588 2.208979 3.368101 3.632654 37 H 2.421100 9.125520 7.665542 5.199581 5.056104 38 H 4.384000 10.839951 8.799393 7.132078 7.008403 39 H 6.734827 12.828103 10.452217 9.407478 9.271702 40 H 7.131338 11.588521 8.213630 9.008762 8.942240 41 H 4.942005 9.311613 5.944769 6.566267 6.534917 42 H 4.922499 6.214301 2.327476 3.293043 4.054678 43 H 3.967260 6.627499 3.891433 2.490250 3.436671 6 7 8 9 10 6 N 0.000000 7 N 2.259062 0.000000 8 N 2.184304 1.351393 0.000000 9 N 7.974543 6.879149 6.040232 0.000000 10 N 15.541904 14.286297 13.536654 7.584337 0.000000 11 C 1.357502 1.316790 2.076768 7.940283 15.440519 12 C 1.315753 2.205687 1.345679 6.810228 14.351588 13 C 3.584082 2.421730 1.437818 4.703311 12.133183 14 C 4.255425 3.339107 2.455395 3.765437 11.340112 15 C 4.239116 3.165721 2.849700 4.617388 12.004911 16 C 4.108486 3.689818 3.427740 5.548502 12.853784 17 C 4.707751 4.247523 4.376125 6.593437 13.643970 18 C 5.415470 4.435646 4.861950 6.833559 13.614679 19 C 5.458948 3.961780 4.427786 6.115189 12.850790 20 C 4.904574 3.285658 3.448856 5.019868 12.064442 21 C 5.696056 4.534969 3.753743 2.374273 9.904468 22 C 6.711218 5.799185 4.862863 1.335835 8.877673 23 C 8.500286 7.969812 6.861882 2.299901 7.750446 24 C 8.871211 7.989202 7.030493 1.340648 6.842212 25 C 10.288748 9.284829 8.388345 2.432699 5.374157 26 C 11.309253 10.462251 9.481634 3.708763 4.818769 27 C 12.620093 11.673090 10.742610 4.846295 3.499156 28 C 13.000362 11.837110 11.030870 5.046318 2.586857 29 C 12.129316 10.815256 10.111997 4.202791 3.503061 30 C 10.761768 9.500603 8.764504 2.821546 4.821451 31 C 14.401358 13.182516 12.409971 6.442555 1.158719 32 H 2.145572 2.092173 3.114968 8.855795 16.307494 33 H 2.144308 3.227563 2.127821 6.642578 14.104690 34 H 3.952852 4.091443 3.570719 5.754677 13.085687 35 H 6.225821 5.332768 5.869012 7.742354 14.259736 36 H 6.175323 4.659169 4.145772 2.549156 9.697644 37 H 9.241273 8.880076 7.716717 3.332164 7.687564 38 H 11.176207 10.535007 9.461492 4.063688 5.616870 39 H 13.432410 12.584756 11.603699 5.807026 3.477516 40 H 12.606989 11.145810 10.553353 4.838740 3.483913 41 H 10.140911 8.738956 8.111222 2.454832 5.639432 42 H 4.200618 2.486096 2.045044 4.782321 11.975719 43 H 4.004916 3.236518 2.078647 4.666052 11.941399 11 12 13 14 15 11 C 0.000000 12 C 2.084411 0.000000 13 C 3.453475 2.515708 0.000000 14 C 4.237957 3.203437 1.543503 0.000000 15 C 3.952429 3.586386 2.540866 1.563341 0.000000 16 C 4.043496 3.695996 3.549532 2.561503 1.394281 17 C 4.429692 4.636750 4.679153 3.828342 2.392019 18 C 4.796767 5.408296 5.066354 4.355375 2.792433 19 C 4.665161 5.282923 4.387228 3.831289 2.395092 20 C 4.234594 4.445866 3.129545 2.573450 1.390411 21 C 5.580526 4.614077 2.510572 1.468528 2.417512 22 C 6.775629 5.533595 3.598426 2.560020 3.595099 23 C 8.821680 7.250075 5.669637 4.725798 5.816885 24 C 8.984301 7.651336 5.716557 4.780711 5.731201 25 C 10.335825 9.075337 7.033266 6.144019 6.998753 26 C 11.464988 10.061703 8.148464 7.277542 8.208194 27 C 12.718770 11.379452 9.381206 8.531966 9.397712 28 C 12.955317 11.800324 9.640381 8.811666 9.544515 29 C 11.973005 10.977702 8.723142 7.906928 8.531960 30 C 10.635903 9.607500 7.385370 6.537524 7.205997 31 C 14.322685 13.206995 11.011060 10.203784 10.895384 32 H 1.077013 3.123476 4.436180 5.184174 4.689168 33 H 3.141089 1.076048 2.845746 3.322553 4.000116 34 H 4.243819 3.474826 3.778282 2.786032 2.171899 35 H 5.570552 6.356143 6.137364 5.433756 3.870464 36 H 5.826432 5.203578 2.912196 2.183823 2.662861 37 H 9.667151 7.985039 6.580807 5.669873 6.774797 38 H 11.458639 9.908897 8.185739 7.323169 8.348069 39 H 13.598859 12.174280 10.258797 9.418574 10.329245 40 H 12.342409 11.503223 9.173937 8.397711 8.899736 41 H 9.907753 9.043124 6.748623 5.922457 6.466252 42 H 3.735277 3.332581 1.083578 2.172241 2.846386 43 H 4.123351 2.791629 1.088526 2.146732 3.470728 16 17 18 19 20 16 C 0.000000 17 C 1.383222 0.000000 18 C 2.426819 1.395002 0.000000 19 C 2.766453 2.370258 1.372871 0.000000 20 C 2.396531 2.732330 2.382492 1.360223 0.000000 21 C 3.540299 4.676568 4.974813 4.247076 2.979872 22 C 4.472902 5.647332 6.065368 5.452067 4.268112 23 C 6.404101 7.597119 8.192927 7.744880 6.632293 24 C 6.512402 7.600908 7.965973 7.353001 6.275205 25 C 7.811094 8.810372 9.053983 8.382705 7.381088 26 C 8.932731 9.968252 10.304614 9.700695 8.691157 27 C 10.152114 11.124692 11.369454 10.723683 9.769584 28 C 10.384449 11.255543 11.329632 10.594224 9.720069 29 C 9.442970 10.249784 10.209813 9.405859 8.572607 30 C 8.121894 8.986309 9.015391 8.227975 7.326950 31 C 11.741278 12.564205 12.576407 11.822964 11.000605 32 H 4.681771 4.777475 4.971315 4.923617 4.757970 33 H 4.033055 5.126718 6.056562 5.986408 5.063004 34 H 1.079091 2.123278 3.389789 3.843791 3.390992 35 H 3.388389 2.139210 1.084522 2.167360 3.379739 36 H 3.944207 4.863340 4.852135 3.892144 2.678860 37 H 7.255467 8.452414 9.126696 8.750374 7.655747 38 H 8.978195 10.082151 10.556452 10.037693 8.986521 39 H 11.033464 12.030153 12.334751 11.729963 10.765140 40 H 9.855222 10.563988 10.383635 9.518897 8.775425 41 H 7.452904 8.249204 8.165580 7.307159 6.443677 42 H 4.061092 5.011489 5.103145 4.177395 2.932042 43 H 4.392440 5.617978 6.104294 5.448327 4.159886 21 22 23 24 25 21 C 0.000000 22 C 1.382821 0.000000 23 C 3.793065 2.425077 0.000000 24 C 3.527408 2.222022 1.393103 0.000000 25 C 4.798621 3.597983 2.544246 1.468289 0.000000 26 C 6.014873 4.721947 3.012423 2.501608 1.397127 27 C 7.207860 5.974542 4.393073 3.767482 2.414536 28 C 7.398661 6.315962 5.202563 4.255378 2.787303 29 C 6.453679 5.531740 4.952874 3.747515 2.414447 30 C 5.091776 4.150742 3.779749 2.472151 1.397676 31 C 8.776061 7.728047 6.605563 5.683499 4.215440 32 H 6.484455 7.728590 9.833366 9.944675 11.271741 33 H 4.653249 5.332157 6.744272 7.320956 8.770414 34 H 3.866895 4.577370 6.213809 6.551376 7.915724 35 H 5.999331 7.046022 9.118054 8.857620 9.881872 36 H 1.080495 2.085898 4.455236 3.865728 4.915756 37 H 4.835865 3.483773 1.076967 2.223933 2.928873 38 H 6.196336 4.835266 2.706662 2.735095 2.157698 39 H 8.141556 6.862273 5.047428 4.641306 3.394983 40 H 6.931473 6.170382 5.894642 4.613008 3.395198 41 H 4.457422 3.756462 4.047871 2.657639 2.139975 42 H 2.695331 3.896635 6.107960 5.917212 7.108061 43 H 2.832462 3.575854 5.316521 5.502007 6.822231 26 27 28 29 30 26 C 0.000000 27 C 1.382033 0.000000 28 C 2.403999 1.397499 0.000000 29 C 2.783008 2.421330 1.397704 0.000000 30 C 2.410514 2.783404 2.404168 1.381722 0.000000 31 C 3.708788 2.445699 1.428139 2.448102 3.710280 32 H 12.435041 13.668802 13.850840 12.821851 11.502305 33 H 9.644760 10.993587 11.532145 10.818384 9.445892 34 H 8.923314 10.198653 10.571396 9.742701 8.401142 35 H 11.128638 12.145939 12.051127 10.914448 9.776456 36 H 6.239486 7.306077 7.292440 6.201172 4.906950 37 H 2.878661 4.208473 5.251890 5.286520 4.298848 38 H 1.080669 2.125175 3.377207 3.863585 3.396191 39 H 2.141972 1.080046 2.149791 3.398613 3.863427 40 H 3.863162 3.398529 2.149807 1.080176 2.141849 41 H 3.384343 3.863107 3.387755 2.141905 1.079801 42 H 8.304322 9.451504 9.564075 8.549885 7.267094 43 H 7.823616 9.076143 9.441315 8.634942 7.310051 31 32 33 34 35 31 C 0.000000 32 H 15.201530 0.000000 33 H 12.951630 4.152139 0.000000 34 H 11.955538 4.964857 3.560545 0.000000 35 H 13.253218 5.579371 7.023628 4.254150 0.000000 36 H 8.607010 6.629845 5.416780 4.505513 5.822792 37 H 6.582557 10.696241 7.374985 6.956883 10.035269 38 H 4.568889 12.463728 9.386687 8.839684 11.410842 39 H 2.663608 14.570045 11.723127 11.012523 13.112706 40 H 2.667033 13.136555 11.431625 10.255283 11.028864 41 H 4.586999 10.726327 8.991077 7.845591 8.913436 42 H 10.885305 4.574048 3.829943 4.517336 6.137104 43 H 10.816386 5.148412 2.784473 4.424695 7.181805 36 37 38 39 40 36 H 0.000000 37 H 5.529438 0.000000 38 H 6.592064 2.210428 0.000000 39 H 8.304557 4.652972 2.449371 0.000000 40 H 6.522441 6.307327 4.943705 4.288406 0.000000 41 H 4.096495 4.776235 4.284256 4.943147 2.476086 42 H 2.679130 7.080986 8.468899 10.379662 8.888897 43 H 3.385920 6.142229 7.769836 9.892301 9.167363 41 42 43 41 H 0.000000 42 H 6.530960 0.000000 43 H 6.795713 1.780313 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3366561 0.0584606 0.0557237 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.4414244696 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.4061790466 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-47478.chk" B after Tr= -0.000023 -0.000148 0.000126 Rot= 1.000000 0.000004 -0.000004 -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= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2522. Iteration 1 A*A^-1 deviation from orthogonality is 2.63D-15 for 1691 217. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2522. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2127 383. Error on total polarization charges = 0.00602 SCF Done: E(RPW6B95D3) = -1756.79213796 A.U. after 8 cycles NFock= 8 Conv=0.60D-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 0.000013637 0.000004299 0.000017696 2 9 0.000003616 -0.000001570 -0.000006423 3 9 -0.000006655 -0.000012000 -0.000011330 4 8 0.000009382 -0.000004542 0.000003896 5 1 -0.000006507 0.000000009 -0.000012489 6 7 -0.000031396 0.000003397 -0.000002759 7 7 -0.000019172 0.000000687 -0.000006584 8 7 -0.000001587 -0.000010656 -0.000009605 9 7 0.000008286 0.000007589 -0.000000929 10 7 -0.000003574 -0.000002989 -0.000002731 11 6 0.000028702 0.000011710 0.000002473 12 6 0.000014564 -0.000003455 0.000020448 13 6 -0.000013233 -0.000000949 0.000000575 14 6 -0.000000607 0.000010432 -0.000008484 15 6 0.000002716 -0.000019189 0.000011788 16 6 0.000006232 0.000010026 -0.000001664 17 6 -0.000009443 0.000004643 0.000010366 18 6 0.000003564 0.000001682 0.000004485 19 6 -0.000005595 -0.000004346 -0.000007893 20 6 0.000012838 0.000015114 0.000015411 21 6 0.000001100 -0.000000186 -0.000009011 22 6 -0.000018566 -0.000011221 0.000005473 23 6 -0.000009849 0.000002487 -0.000018623 24 6 0.000002351 0.000000289 0.000009837 25 6 0.000003865 0.000004515 -0.000002467 26 6 0.000000655 0.000001300 -0.000007402 27 6 -0.000000027 0.000006560 0.000001036 28 6 -0.000001603 -0.000007146 -0.000007760 29 6 -0.000001500 0.000001508 0.000005492 30 6 0.000005574 -0.000008268 -0.000002567 31 6 0.000011796 0.000007742 0.000009312 32 1 -0.000000905 0.000000954 -0.000003808 33 1 -0.000001484 -0.000005600 0.000004968 34 1 -0.000004239 -0.000003338 -0.000003683 35 1 -0.000002486 0.000001581 -0.000000046 36 1 0.000002161 0.000004931 0.000004233 37 1 0.000000228 -0.000004945 0.000000830 38 1 -0.000000758 -0.000003996 -0.000000926 39 1 0.000000605 -0.000001659 0.000001169 40 1 0.000001630 0.000001479 0.000000644 41 1 0.000001283 0.000002340 -0.000000979 42 1 0.000004182 0.000005445 0.000002544 43 1 0.000000215 -0.000004664 -0.000004514 ------------------------------------------------------------------- Cartesian Forces: Max 0.000031396 RMS 0.000008241 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000016819 RMS 0.000005244 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= -1.18D-07 DEPred=-1.02D-07 R= 1.15D+00 Trust test= 1.15D+00 RLast= 3.65D-03 DXMaxT set to 2.52D-01 ITU= 0 1 0 0 1 1 0 -1 1 0 Eigenvalues --- 0.00531 0.00569 0.01016 0.01200 0.01229 Eigenvalues --- 0.01271 0.01514 0.01630 0.01718 0.01739 Eigenvalues --- 0.01833 0.01852 0.01900 0.02078 0.02097 Eigenvalues --- 0.02122 0.02125 0.02136 0.02183 0.02190 Eigenvalues --- 0.02198 0.02225 0.02226 0.02243 0.02256 Eigenvalues --- 0.02259 0.02268 0.02291 0.02307 0.02349 Eigenvalues --- 0.02370 0.02505 0.02535 0.02561 0.03107 Eigenvalues --- 0.03586 0.05302 0.05651 0.06859 0.07056 Eigenvalues --- 0.07962 0.08190 0.09279 0.12591 0.13075 Eigenvalues --- 0.15728 0.15821 0.15983 0.16000 0.16000 Eigenvalues --- 0.16001 0.16004 0.16010 0.16044 0.16078 Eigenvalues --- 0.16321 0.17017 0.20102 0.22021 0.22126 Eigenvalues --- 0.22662 0.23001 0.23065 0.23621 0.23729 Eigenvalues --- 0.23935 0.24042 0.24733 0.24945 0.24990 Eigenvalues --- 0.25079 0.25118 0.25648 0.25911 0.26003 Eigenvalues --- 0.27671 0.28262 0.29729 0.33706 0.34818 Eigenvalues --- 0.34937 0.35429 0.35497 0.35650 0.35801 Eigenvalues --- 0.35867 0.35887 0.35954 0.35990 0.36117 Eigenvalues --- 0.36324 0.36406 0.36802 0.37845 0.38853 Eigenvalues --- 0.40262 0.41344 0.41878 0.42256 0.42925 Eigenvalues --- 0.44259 0.44686 0.45000 0.46081 0.46412 Eigenvalues --- 0.46698 0.47057 0.47289 0.47403 0.49139 Eigenvalues --- 0.49322 0.51008 0.52210 0.52627 0.52920 Eigenvalues --- 0.54152 0.54506 0.55079 0.56594 0.57058 Eigenvalues --- 0.60939 0.68377 1.28780 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 RFO step: Lambda=-1.18301447D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.09792 0.37695 -0.27008 -0.14981 -0.07306 RFO-DIIS coefs: 0.01614 0.00194 Iteration 1 RMS(Cart)= 0.00045588 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34431 -0.00000 0.00006 -0.00005 0.00001 3.34432 R2 3.19378 -0.00001 -0.00002 -0.00002 -0.00003 3.19375 R3 2.53760 0.00000 -0.00003 0.00002 -0.00001 2.53759 R4 2.57887 -0.00002 0.00000 -0.00001 -0.00001 2.57886 R5 1.82275 0.00001 -0.00012 0.00008 -0.00004 1.82271 R6 2.66385 0.00000 0.00018 -0.00008 0.00010 2.66395 R7 2.56531 0.00001 0.00003 -0.00001 0.00002 2.56533 R8 2.48641 0.00001 -0.00009 0.00009 -0.00000 2.48641 R9 2.55376 0.00001 -0.00006 0.00006 0.00001 2.55377 R10 2.48837 -0.00001 -0.00002 0.00001 -0.00001 2.48836 R11 2.54296 -0.00001 0.00004 -0.00005 -0.00001 2.54296 R12 2.71708 -0.00001 -0.00001 -0.00000 -0.00001 2.71708 R13 2.52436 -0.00000 -0.00002 0.00001 -0.00000 2.52436 R14 2.53346 -0.00000 0.00001 -0.00001 0.00000 2.53346 R15 2.18966 -0.00000 0.00001 -0.00001 0.00000 2.18966 R16 2.03526 0.00000 -0.00006 0.00005 -0.00000 2.03526 R17 2.03344 0.00001 -0.00005 0.00005 -0.00000 2.03343 R18 2.91680 -0.00001 -0.00001 -0.00004 -0.00004 2.91675 R19 2.04767 0.00001 -0.00003 0.00003 -0.00000 2.04766 R20 2.05702 0.00000 -0.00005 0.00004 -0.00001 2.05701 R21 2.95429 -0.00001 -0.00001 -0.00011 -0.00012 2.95416 R22 2.77512 0.00000 0.00003 -0.00002 0.00002 2.77514 R23 2.63481 0.00000 -0.00001 0.00001 0.00000 2.63481 R24 2.62750 0.00000 0.00009 -0.00005 0.00004 2.62753 R25 2.61391 -0.00000 0.00000 0.00000 0.00000 2.61391 R26 2.03919 0.00000 -0.00002 0.00002 0.00001 2.03919 R27 2.63617 -0.00000 0.00007 -0.00005 0.00002 2.63620 R28 2.59435 -0.00001 -0.00000 0.00000 0.00000 2.59435 R29 2.04945 0.00000 -0.00002 0.00002 -0.00000 2.04945 R30 2.57045 0.00000 -0.00004 0.00003 -0.00001 2.57044 R31 2.61315 0.00000 -0.00003 0.00002 -0.00001 2.61314 R32 2.04184 0.00001 -0.00003 0.00003 0.00000 2.04184 R33 2.63258 0.00000 -0.00000 0.00001 0.00001 2.63259 R34 2.03517 0.00000 -0.00004 0.00003 -0.00000 2.03517 R35 2.77466 -0.00001 0.00004 -0.00004 -0.00001 2.77466 R36 2.64019 -0.00000 0.00002 -0.00002 -0.00000 2.64019 R37 2.64122 -0.00000 0.00004 -0.00004 0.00000 2.64123 R38 2.61166 0.00000 -0.00003 0.00003 0.00001 2.61167 R39 2.04217 0.00000 -0.00005 0.00004 -0.00001 2.04216 R40 2.64089 -0.00000 0.00003 -0.00002 0.00000 2.64089 R41 2.04099 0.00000 -0.00003 0.00002 -0.00001 2.04098 R42 2.64128 -0.00000 0.00002 -0.00001 0.00000 2.64128 R43 2.69879 0.00001 -0.00005 0.00004 -0.00001 2.69878 R44 2.61108 0.00000 -0.00004 0.00004 -0.00000 2.61107 R45 2.04124 0.00000 -0.00003 0.00002 -0.00001 2.04123 R46 2.04053 0.00000 -0.00003 0.00003 -0.00000 2.04052 A1 1.55285 -0.00000 -0.00002 0.00001 -0.00001 1.55285 A2 1.89947 -0.00000 0.00007 -0.00007 0.00000 1.89947 A3 1.78826 0.00001 -0.00019 0.00019 -0.00000 1.78826 A4 1.78392 -0.00000 -0.00024 0.00023 -0.00001 1.78391 A5 1.91518 0.00001 0.00012 -0.00010 0.00002 1.91520 A6 2.10278 0.00000 -0.00010 0.00010 0.00000 2.10278 A7 2.25659 -0.00001 -0.00000 -0.00002 -0.00002 2.25657 A8 1.95894 -0.00000 0.00000 -0.00000 0.00000 1.95894 A9 2.01198 -0.00001 0.00027 -0.00026 0.00000 2.01199 A10 2.15007 0.00000 -0.00011 0.00011 -0.00000 2.15007 A11 2.12110 0.00000 -0.00015 0.00016 0.00000 2.12110 A12 1.92527 -0.00001 0.00004 -0.00005 -0.00001 1.92526 A13 2.21872 0.00001 -0.00001 0.00005 0.00003 2.21875 A14 2.13920 0.00000 -0.00003 0.00000 -0.00003 2.13917 A15 1.93457 -0.00002 -0.00000 -0.00005 -0.00005 1.93452 A16 1.87749 0.00001 0.00006 -0.00004 0.00001 1.87751 A17 1.91917 0.00000 -0.00003 0.00003 -0.00000 1.91917 A18 1.92560 0.00001 0.00006 -0.00001 0.00005 1.92565 A19 1.88583 0.00001 -0.00001 0.00002 0.00001 1.88583 A20 1.92151 -0.00000 -0.00007 0.00005 -0.00002 1.92149 A21 1.83264 -0.00001 -0.00005 0.00002 -0.00003 1.83261 A22 1.94306 -0.00000 0.00010 -0.00008 0.00003 1.94308 A23 1.95930 0.00001 -0.00021 0.00015 -0.00006 1.95924 A24 1.91523 0.00000 0.00013 -0.00006 0.00007 1.91530 A25 1.97047 -0.00000 0.00002 0.00000 0.00003 1.97049 A26 1.84510 -0.00001 0.00001 -0.00004 -0.00003 1.84507 A27 2.09268 0.00001 0.00006 0.00003 0.00009 2.09276 A28 2.11354 -0.00001 0.00001 -0.00004 -0.00003 2.11351 A29 2.07293 -0.00000 -0.00007 0.00002 -0.00005 2.07288 A30 2.07529 0.00000 0.00005 -0.00002 0.00003 2.07532 A31 2.13484 0.00000 0.00002 0.00002 0.00004 2.13487 A32 2.07055 -0.00001 -0.00006 -0.00000 -0.00007 2.07049 A33 2.06680 -0.00000 -0.00003 0.00002 -0.00001 2.06679 A34 2.08970 0.00000 0.00005 -0.00002 0.00003 2.08973 A35 2.12474 0.00000 -0.00003 0.00001 -0.00002 2.12473 A36 2.05627 -0.00000 0.00001 0.00000 0.00001 2.05627 A37 2.07206 0.00000 -0.00002 -0.00000 -0.00002 2.07203 A38 2.15263 0.00000 0.00001 0.00000 0.00002 2.15265 A39 2.11739 0.00000 -0.00002 -0.00000 -0.00002 2.11737 A40 2.05701 -0.00000 -0.00000 -0.00003 -0.00003 2.05698 A41 2.11132 0.00001 -0.00006 0.00006 -0.00001 2.11132 A42 2.11335 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-2.86423 0.00001 0.00091 0.00007 0.00098 -2.86325 D6 -0.79286 0.00001 0.00109 -0.00003 0.00106 -0.79180 D7 1.27179 0.00001 0.00104 -0.00003 0.00101 1.27280 D8 0.00430 -0.00002 -0.00004 -0.00025 -0.00029 0.00401 D9 3.13868 -0.00000 0.00007 -0.00008 -0.00001 3.13867 D10 -0.01328 0.00001 0.00003 0.00018 0.00022 -0.01306 D11 3.13012 0.00000 0.00006 0.00002 0.00008 3.13020 D12 -0.01420 -0.00000 -0.00001 -0.00008 -0.00009 -0.01429 D13 -3.02752 -0.00000 -0.00012 0.00003 -0.00009 -3.02761 D14 0.00613 0.00001 0.00003 0.00021 0.00024 0.00637 D15 -3.12838 -0.00000 -0.00008 0.00004 -0.00004 -3.12842 D16 0.01822 -0.00001 -0.00001 -0.00008 -0.00009 0.01813 D17 -3.12508 0.00000 -0.00004 0.00008 0.00004 -3.12504 D18 3.01688 -0.00001 0.00010 -0.00019 -0.00009 3.01679 D19 -0.12642 0.00000 0.00007 -0.00003 0.00004 -0.12637 D20 1.74136 0.00000 0.00008 -0.00019 -0.00011 1.74125 D21 -0.36520 -0.00000 -0.00003 -0.00012 -0.00015 -0.36535 D22 -2.45779 -0.00000 0.00004 -0.00017 -0.00013 -2.45792 D23 -1.24402 0.00000 -0.00006 -0.00005 -0.00011 -1.24413 D24 2.93261 0.00000 -0.00017 0.00002 -0.00015 2.93246 D25 0.84002 -0.00000 -0.00010 -0.00003 -0.00013 0.83989 D26 0.00846 -0.00001 0.00003 -0.00022 -0.00018 0.00828 D27 -3.08328 -0.00000 0.00008 -0.00021 -0.00012 -3.08341 D28 -0.01034 0.00000 -0.00009 0.00008 -0.00001 -0.01035 D29 -3.14064 0.00000 0.00000 0.00003 0.00003 -3.14061 D30 1.21071 -0.00001 0.00017 -0.00007 0.00010 1.21081 D31 -0.87929 -0.00000 0.00001 0.00004 0.00005 -0.87924 D32 -2.93251 0.00000 -0.00010 0.00012 0.00002 -2.93249 D33 -2.99467 -0.00000 0.00029 -0.00017 0.00012 -2.99456 D34 1.19851 -0.00000 0.00012 -0.00006 0.00007 1.19857 D35 -0.85471 0.00000 0.00001 0.00003 0.00004 -0.85468 D36 -0.89323 -0.00000 0.00023 -0.00010 0.00012 -0.89311 D37 -2.98324 0.00000 0.00006 0.00001 0.00007 -2.98317 D38 1.24673 0.00001 -0.00005 0.00009 0.00004 1.24677 D39 -0.07078 0.00000 -0.00020 0.00013 -0.00007 -0.07085 D40 -3.11472 0.00000 -0.00011 0.00003 -0.00008 -3.11481 D41 1.95040 -0.00000 -0.00012 0.00007 -0.00004 1.95036 D42 -1.09354 -0.00000 -0.00003 -0.00003 -0.00006 -1.09360 D43 -2.20292 -0.00001 -0.00002 0.00002 0.00001 -2.20291 D44 1.03632 -0.00000 0.00007 -0.00008 -0.00001 1.03631 D45 0.08936 -0.00000 -0.00003 -0.00010 -0.00013 0.08923 D46 -3.02918 -0.00000 -0.00012 -0.00004 -0.00015 -3.02933 D47 -1.97815 0.00000 0.00016 -0.00023 -0.00007 -1.97822 D48 1.18650 -0.00000 0.00008 -0.00017 -0.00009 1.18641 D49 2.21105 -0.00000 -0.00002 -0.00013 -0.00015 2.21090 D50 -0.90749 -0.00000 -0.00010 -0.00007 -0.00017 -0.90766 D51 -3.07595 -0.00000 -0.00002 -0.00009 -0.00011 -3.07607 D52 -0.01143 -0.00000 -0.00001 -0.00009 -0.00010 -0.01154 D53 -0.02975 -0.00000 -0.00010 0.00001 -0.00010 -0.02984 D54 3.03477 -0.00000 -0.00009 0.00001 -0.00008 3.03469 D55 0.05139 0.00000 0.00035 -0.00013 0.00021 0.05161 D56 3.13475 0.00000 0.00007 0.00012 0.00019 3.13494 D57 -2.99363 0.00000 0.00043 -0.00024 0.00019 -2.99344 D58 0.08973 0.00000 0.00015 0.00002 0.00016 0.08989 D59 3.14015 -0.00000 0.00015 -0.00021 -0.00006 3.14009 D60 -0.06859 0.00000 -0.00003 -0.00000 -0.00003 -0.06862 D61 0.07276 -0.00000 0.00014 -0.00022 -0.00008 0.07269 D62 -3.13598 0.00000 -0.00004 -0.00000 -0.00004 -3.13602 D63 -3.10290 0.00001 -0.00006 0.00018 0.00013 -3.10278 D64 0.10799 0.00000 -0.00002 0.00016 0.00014 0.10813 D65 0.10670 0.00000 0.00012 -0.00003 0.00009 0.10679 D66 -2.96560 -0.00000 0.00016 -0.00006 0.00010 -2.96549 D67 -0.04612 -0.00000 -0.00009 0.00006 -0.00003 -0.04615 D68 3.02273 0.00000 -0.00013 0.00008 -0.00004 3.02268 D69 3.03022 -0.00000 -0.00034 0.00021 -0.00013 3.03009 D70 -0.05132 0.00000 -0.00005 -0.00005 -0.00010 -0.05142 D71 0.09379 0.00000 0.00000 -0.00002 -0.00001 0.09378 D72 -3.10437 -0.00000 -0.00006 -0.00003 -0.00008 -3.10446 D73 -3.07048 0.00000 0.00009 -0.00008 0.00001 -3.07047 D74 0.01454 -0.00000 0.00003 -0.00009 -0.00006 0.01448 D75 0.00757 0.00001 0.00011 0.00009 0.00020 0.00777 D76 3.13714 0.00001 0.00001 0.00015 0.00016 3.13729 D77 -3.12372 -0.00000 0.00009 -0.00010 -0.00001 -3.12373 D78 0.00585 -0.00000 -0.00001 -0.00004 -0.00006 0.00579 D79 -3.05739 -0.00000 -0.00033 -0.00013 -0.00045 -3.05784 D80 0.08396 -0.00000 -0.00031 -0.00013 -0.00044 0.08352 D81 0.09682 -0.00000 -0.00022 -0.00018 -0.00041 0.09642 D82 -3.04501 -0.00000 -0.00020 -0.00019 -0.00039 -3.04540 D83 -3.13839 0.00000 0.00000 -0.00000 0.00000 -3.13839 D84 0.01072 -0.00000 -0.00003 -0.00001 -0.00004 0.01068 D85 0.00344 -0.00000 -0.00002 0.00000 -0.00002 0.00343 D86 -3.13063 -0.00000 -0.00005 -0.00000 -0.00006 -3.13068 D87 3.13863 -0.00000 0.00000 -0.00001 -0.00000 3.13863 D88 -0.00179 -0.00000 0.00001 -0.00001 0.00000 -0.00179 D89 -0.00319 0.00000 0.00002 -0.00001 0.00001 -0.00318 D90 3.13957 0.00000 0.00003 -0.00001 0.00002 3.13958 D91 -0.00125 0.00000 0.00001 -0.00000 0.00000 -0.00125 D92 -3.14027 0.00000 -0.00001 0.00000 -0.00001 -3.14028 D93 3.13295 0.00000 0.00004 0.00001 0.00004 3.13299 D94 -0.00607 0.00000 0.00002 0.00001 0.00003 -0.00604 D95 -0.00122 0.00000 0.00000 0.00001 0.00001 -0.00121 D96 3.14155 0.00000 -0.00001 0.00002 0.00001 3.14156 D97 3.13781 0.00000 0.00002 0.00000 0.00002 3.13783 D98 -0.00260 0.00000 0.00001 0.00001 0.00002 -0.00258 D99 0.00147 -0.00000 -0.00000 -0.00001 -0.00001 0.00145 D100 -3.14098 -0.00000 -0.00001 0.00000 -0.00000 -3.14099 D101 -3.14131 -0.00000 0.00001 -0.00002 -0.00001 -3.14132 D102 -0.00058 -0.00000 0.00000 -0.00001 -0.00000 -0.00058 D103 0.00076 0.00000 -0.00001 0.00001 0.00000 0.00076 D104 3.14117 0.00000 -0.00002 0.00001 -0.00000 3.14117 D105 -3.13997 -0.00000 -0.00001 -0.00000 -0.00001 -3.13998 D106 0.00044 -0.00000 -0.00001 -0.00000 -0.00001 0.00043 Item Value Threshold Converged? Maximum Force 0.000017 0.000002 NO RMS Force 0.000005 0.000001 NO Maximum Displacement 0.002397 0.000006 NO RMS Displacement 0.000456 0.000004 NO Predicted change in Energy=-4.839412D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.229445 5.330059 7.763470 2 9 0 -0.203250 7.357095 1.467013 3 9 0 3.055712 10.102339 4.835755 4 8 0 2.794468 5.892508 5.092240 5 1 0 1.847246 5.714164 5.056263 6 7 0 4.825293 6.249199 1.486507 7 7 0 4.795445 8.245586 2.543361 8 7 0 4.713019 7.232368 3.433791 9 7 0 1.924061 7.702767 8.770877 10 7 0 -0.167886 9.199727 15.905646 11 6 0 4.865024 7.603113 1.396057 12 6 0 4.719017 6.054321 2.783401 13 6 0 4.477672 7.502490 4.826256 14 6 0 2.992095 7.285247 5.184303 15 6 0 2.086331 8.056383 4.170018 16 6 0 1.291172 7.347969 3.270078 17 6 0 0.557844 8.049290 2.330035 18 6 0 0.530893 9.443924 2.311748 19 6 0 1.359090 10.112101 3.179162 20 6 0 2.141727 9.441895 4.067134 21 6 0 2.641089 7.810397 6.510054 22 6 0 2.258744 7.094488 7.629635 23 6 0 1.764834 5.490849 9.380438 24 6 0 1.654753 6.829120 9.751465 25 6 0 1.266456 7.316540 11.080944 26 6 0 1.074213 6.442571 12.153876 27 6 0 0.705079 6.922872 13.396082 28 6 0 0.523472 8.295924 13.582505 29 6 0 0.716264 9.178604 12.516066 30 6 0 1.084984 8.688305 11.278002 31 6 0 0.142004 8.795600 14.864837 32 1 0 4.953634 8.129150 0.460436 33 1 0 4.646413 5.110179 3.294479 34 1 0 1.280401 6.269507 3.234708 35 1 0 -0.183530 9.942918 1.666156 36 1 0 2.660663 8.883447 6.635172 37 1 0 1.584415 4.618705 9.985971 38 1 0 1.218287 5.378862 12.028975 39 1 0 0.558594 6.244175 14.223368 40 1 0 0.575402 10.239209 12.664551 41 1 0 1.236536 9.360011 10.446253 42 1 0 4.763423 8.530918 5.012861 43 1 0 5.074452 6.831106 5.441053 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.047854 0.000000 3 F 5.659408 5.431907 0.000000 4 O 2.787664 4.926825 4.225720 0.000000 5 H 2.760903 4.448198 4.556873 0.964537 0.000000 6 N 6.854452 5.149180 5.403292 4.153648 4.679550 7 N 6.506473 5.189884 3.424802 4.004705 4.627596 8 N 5.341633 5.296553 3.598458 2.868190 3.626294 9 N 2.595741 7.615206 4.745921 4.191302 4.214119 10 N 9.328266 14.555778 11.564981 11.689439 11.572339 11 C 7.256515 5.074737 4.620742 4.568932 5.106096 12 C 5.614590 5.259165 4.833755 3.010118 3.678135 13 C 4.289663 5.763391 2.963322 2.344347 3.189068 14 C 3.325132 4.902411 2.839285 1.409700 1.948172 15 C 4.512895 3.610736 2.359840 2.456482 2.515666 16 C 5.014268 2.341885 3.626500 2.774624 2.483745 17 C 6.301642 1.342834 4.090598 4.157400 3.814143 18 C 7.037772 2.367994 3.630266 5.046530 4.814172 19 C 6.681416 3.600335 2.371270 4.850272 4.806626 20 C 5.529719 4.075038 1.364673 3.751674 3.867954 21 C 2.809374 5.807582 2.868482 2.389983 2.671683 22 C 1.769740 6.641406 4.181877 2.858344 2.949045 23 C 1.690060 8.365317 6.601997 4.428331 4.330722 24 C 2.555304 8.506649 6.069667 4.887184 4.829607 25 C 3.984857 9.725705 7.068557 6.342496 6.261126 26 C 4.674175 10.801727 8.418738 7.288934 7.176648 27 C 6.048723 11.971478 9.429405 8.624441 8.504005 28 C 6.750397 12.173523 9.283373 9.111445 9.006368 29 C 6.299856 11.235878 8.081676 8.380367 8.302417 30 C 4.993950 9.984346 6.883735 7.000176 6.938054 31 C 8.172931 13.479250 10.525196 10.534095 10.421671 32 H 8.281934 5.310623 5.161298 5.578366 6.050076 33 H 5.085466 5.648671 5.461458 2.696977 3.362144 34 H 4.721539 2.551238 4.517265 2.425892 1.986902 35 H 8.017366 2.593555 4.534806 6.083778 5.787853 36 H 3.753075 6.102591 2.208997 3.368124 3.633037 37 H 2.421073 9.125084 7.665487 5.199558 5.056791 38 H 4.383988 10.839244 8.799420 7.132074 7.009047 39 H 6.734808 12.827455 10.452192 9.407460 9.272398 40 H 7.131354 11.588690 8.213448 9.008771 8.943135 41 H 4.942035 9.311895 5.944589 6.566291 6.535837 42 H 4.922641 6.214398 2.327447 3.293067 4.054636 43 H 3.967471 6.627502 3.891357 2.490173 3.436638 6 7 8 9 10 6 N 0.000000 7 N 2.259069 0.000000 8 N 2.184295 1.351396 0.000000 9 N 7.974463 6.879059 6.040202 0.000000 10 N 15.541848 14.286206 13.536650 7.584330 0.000000 11 C 1.357514 1.316784 2.076757 7.940225 15.440451 12 C 1.315753 2.205698 1.345674 6.810215 14.351610 13 C 3.584062 2.421730 1.437815 4.703305 12.133207 14 C 4.255315 3.338996 2.455334 3.765439 11.340102 15 C 4.238993 3.165614 2.849653 4.617280 12.004736 16 C 4.108337 3.689683 3.427711 5.548443 12.853616 17 C 4.707758 4.247506 4.376199 6.593260 13.643585 18 C 5.415640 4.435770 4.862112 6.833220 13.614037 19 C 5.459089 3.961901 4.427927 6.114847 12.850194 20 C 4.904536 3.285613 3.448865 5.019675 12.064134 21 C 5.695974 4.534897 3.753719 2.374243 9.904429 22 C 6.711163 5.799143 4.862878 1.335833 8.877664 23 C 8.500333 7.969868 6.862018 2.299892 7.750453 24 C 8.871199 7.989185 7.030548 1.340649 6.842202 25 C 10.288720 9.284783 8.388374 2.432699 5.374149 26 C 11.309322 10.462334 9.481802 3.708777 4.818765 27 C 12.620142 11.673140 10.742746 4.846305 3.499150 28 C 13.000305 11.837017 11.030859 5.046310 2.586855 29 C 12.129168 10.815039 10.111854 4.202774 3.503059 30 C 10.761623 9.500393 8.764361 2.821526 4.821445 31 C 14.401287 13.182405 12.409943 6.442543 1.158721 32 H 2.145579 2.092166 3.114957 8.855707 16.307379 33 H 2.144324 3.227563 2.127799 6.642563 14.104730 34 H 3.952579 4.091257 3.570659 5.754797 13.085732 35 H 6.226086 5.332975 5.869226 7.741917 14.258880 36 H 6.175244 4.659085 4.145729 2.549082 9.697546 37 H 9.241358 8.880170 7.716894 3.332155 7.687579 38 H 11.176387 10.535228 9.461809 4.063725 5.616855 39 H 13.432513 12.584877 11.603911 5.807035 3.477516 40 H 12.606761 11.145482 10.553099 4.838710 3.483919 41 H 10.140680 8.738619 8.110944 2.454798 5.639421 42 H 4.200624 2.486135 2.045051 4.782310 11.975720 43 H 4.004889 3.236544 2.078640 4.666099 11.941531 11 12 13 14 15 11 C 0.000000 12 C 2.084418 0.000000 13 C 3.453467 2.515690 0.000000 14 C 4.237890 3.203400 1.543480 0.000000 15 C 3.952398 3.586363 2.540858 1.563276 0.000000 16 C 4.043448 3.696012 3.549556 2.561509 1.394281 17 C 4.429807 4.636896 4.679227 3.828340 2.392041 18 C 4.797057 5.408535 5.066456 4.355339 2.792459 19 C 4.665411 5.283116 4.387316 3.831240 2.395131 20 C 4.234633 4.445903 3.129568 2.573387 1.390431 21 C 5.580486 4.614059 2.510582 1.468538 2.417444 22 C 6.775610 5.533614 3.598478 2.560047 3.594985 23 C 8.821745 7.250214 5.669812 4.725842 5.816683 24 C 8.984306 7.651402 5.716641 4.780743 5.731054 25 C 10.335804 9.075384 7.033321 6.144036 6.998603 26 C 11.465068 10.061866 8.148680 7.277591 8.207969 27 C 12.718823 11.379590 9.381382 8.532002 9.397497 28 C 12.955253 11.800340 9.640391 8.811661 9.544360 29 C 11.972844 10.977611 8.723000 7.906893 8.531880 30 C 10.635750 9.607409 7.385223 6.537492 7.205931 31 C 14.322604 13.206997 11.011052 10.203770 10.895228 32 H 1.077011 3.123480 4.436172 5.184084 4.689107 33 H 3.141101 1.076046 2.845692 3.322517 4.000088 34 H 4.243662 3.474776 3.778335 2.786134 2.171923 35 H 5.570955 6.356445 6.137486 5.433707 3.870480 36 H 5.826387 5.203549 2.912171 2.183830 2.662870 37 H 9.667249 7.985220 6.581019 5.669923 6.774574 38 H 11.458837 9.909188 8.186119 7.323267 8.347803 39 H 13.598970 12.174483 10.259057 9.418623 10.328985 40 H 12.342156 11.503042 9.173670 8.397643 8.899704 41 H 9.907506 9.042929 6.748312 5.922394 6.466275 42 H 3.735294 3.332566 1.083577 2.172255 2.846470 43 H 4.123330 2.791567 1.088521 2.146712 3.470691 16 17 18 19 20 16 C 0.000000 17 C 1.383222 0.000000 18 C 2.426819 1.395014 0.000000 19 C 2.766461 2.370274 1.372872 0.000000 20 C 2.396512 2.732316 2.382472 1.360218 0.000000 21 C 3.540277 4.676488 4.974647 4.246905 2.979766 22 C 4.472827 5.647165 6.065084 5.451795 4.267953 23 C 6.403885 7.596751 8.192423 7.744445 6.632044 24 C 6.512278 7.600635 7.965529 7.352587 6.274978 25 C 7.810968 8.810077 9.053486 8.382237 7.380837 26 C 8.932451 9.967750 10.303922 9.700108 8.690853 27 C 10.151855 11.124203 11.368751 10.723076 9.769273 28 C 10.384321 11.255225 11.329074 10.593691 9.719788 29 C 9.442989 10.249667 10.209450 9.405446 8.572381 30 C 8.121937 8.986230 9.015081 8.227608 7.326747 31 C 11.741152 12.563884 12.575835 11.822414 11.000317 32 H 4.681662 4.777525 4.971581 4.923851 4.757982 33 H 4.033105 5.126882 6.056781 5.986569 5.063023 34 H 1.079095 2.123240 3.389770 3.843800 3.390997 35 H 3.388374 2.139205 1.084521 2.167369 3.379725 36 H 3.944244 4.863319 4.852016 3.892003 2.678802 37 H 7.255211 8.451989 9.126135 8.749904 7.655481 38 H 8.977804 10.081509 10.555650 10.037060 8.986206 39 H 11.033114 12.029540 12.333932 11.729286 10.764795 40 H 9.855340 10.564009 10.383401 9.518557 8.775230 41 H 7.453106 8.249340 8.165485 7.306933 6.443542 42 H 4.061181 5.011629 5.103323 4.177569 2.932161 43 H 4.392435 5.618020 6.104366 5.448393 4.159897 21 22 23 24 25 21 C 0.000000 22 C 1.382814 0.000000 23 C 3.793050 2.425060 0.000000 24 C 3.527394 2.222023 1.393108 0.000000 25 C 4.798598 3.597982 2.544258 1.468287 0.000000 26 C 6.014880 4.721956 3.012423 2.501605 1.397127 27 C 7.207857 5.974549 4.393081 3.767479 2.414536 28 C 7.398621 6.315954 5.202575 4.255370 2.787297 29 C 6.453613 5.531726 4.952898 3.747513 2.414450 30 C 5.091709 4.150728 3.779771 2.472148 1.397677 31 C 8.776015 7.728035 6.605573 5.683487 4.215431 32 H 6.484393 7.728543 9.833388 9.944642 11.271681 33 H 4.653217 5.332169 6.744428 7.321029 8.770472 34 H 3.867002 4.577458 6.213773 6.551444 7.915799 35 H 5.999122 7.045661 9.117412 8.857045 9.881222 36 H 1.080497 2.085874 4.455190 3.865669 4.915678 37 H 4.835851 3.483754 1.076966 2.223933 2.928887 38 H 6.196387 4.835299 2.706659 2.735106 2.157702 39 H 8.141563 6.862278 5.047424 4.641298 3.394977 40 H 6.931379 6.170356 5.894664 4.613000 3.395197 41 H 4.457323 3.756440 4.047898 2.657639 2.139977 42 H 2.695374 3.896698 6.108133 5.917289 7.108102 43 H 2.832495 3.575958 5.316824 5.502181 6.822378 26 27 28 29 30 26 C 0.000000 27 C 1.382036 0.000000 28 C 2.404000 1.397500 0.000000 29 C 2.783018 2.421338 1.397707 0.000000 30 C 2.410517 2.783405 2.404162 1.381720 0.000000 31 C 3.708783 2.445691 1.428135 2.448100 3.710271 32 H 12.435071 13.668806 13.850734 12.821656 11.502123 33 H 9.644937 10.993741 11.532176 10.818310 9.445814 34 H 8.923229 10.198597 10.571480 9.742930 8.401389 35 H 11.127741 12.145018 12.050387 10.913952 9.776030 36 H 6.239455 7.306029 7.292338 6.201025 4.906802 37 H 2.878647 4.208477 5.251914 5.286563 4.298886 38 H 1.080663 2.125166 3.377199 3.863589 3.396195 39 H 2.141967 1.080042 2.149794 3.398620 3.863424 40 H 3.863167 3.398535 2.149812 1.080172 2.141844 41 H 3.384344 3.863105 3.387745 2.141896 1.079798 42 H 8.304551 9.451685 9.564058 8.549683 7.266889 43 H 7.823993 9.076471 9.441416 8.634834 7.309925 31 32 33 34 35 31 C 0.000000 32 H 15.201405 0.000000 33 H 12.951649 4.152152 0.000000 34 H 11.955626 4.964625 3.560569 0.000000 35 H 13.252453 5.579782 7.023898 4.254104 0.000000 36 H 8.606901 6.629785 5.416732 4.505658 5.822632 37 H 6.582579 10.696292 7.375191 6.956804 10.034550 38 H 4.568873 12.463868 9.386994 8.839470 11.409808 39 H 2.663606 14.570100 11.723346 11.012370 13.111637 40 H 2.667039 13.136274 11.431462 10.255608 11.028530 41 H 4.586987 10.726060 8.990896 7.845987 8.913275 42 H 10.885265 4.574076 3.829880 4.517439 6.137307 43 H 10.816468 5.148403 2.784347 4.424723 7.181894 36 37 38 39 40 36 H 0.000000 37 H 5.529393 0.000000 38 H 6.592092 2.210375 0.000000 39 H 8.304527 4.652956 2.449352 0.000000 40 H 6.522256 6.307374 4.943706 4.288413 0.000000 41 H 4.096290 4.776282 4.284261 4.943141 2.476072 42 H 2.679136 7.081195 8.469315 10.379944 8.888540 43 H 3.385912 6.142585 7.770440 9.892751 9.167090 41 42 43 41 H 0.000000 42 H 6.530549 0.000000 43 H 6.795365 1.780294 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3366473 0.0584617 0.0557255 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.4518855616 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.4166400423 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-47478.chk" B after Tr= 0.000586 -0.000374 0.000250 Rot= 1.000000 0.000007 -0.000002 -0.000022 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 220. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2086 379. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 220. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 1691 217. Error on total polarization charges = 0.00602 SCF Done: E(RPW6B95D3) = -1756.79213799 A.U. after 7 cycles NFock= 7 Conv=0.78D-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 -0.000006132 0.000011642 -0.000001134 2 9 -0.000001645 -0.000001193 -0.000007211 3 9 -0.000006368 -0.000007614 -0.000006449 4 8 0.000030429 0.000021466 -0.000001946 5 1 -0.000025469 -0.000003437 -0.000000036 6 7 0.000007760 0.000008685 -0.000002689 7 7 0.000006456 -0.000004609 -0.000000320 8 7 0.000003595 -0.000004947 -0.000004402 9 7 -0.000001086 0.000005767 0.000004118 10 7 0.000009270 -0.000003486 -0.000003545 11 6 -0.000014409 0.000001536 -0.000004603 12 6 -0.000007491 0.000002155 0.000016977 13 6 -0.000007512 0.000004304 -0.000002430 14 6 -0.000007349 -0.000027529 0.000005458 15 6 -0.000001728 0.000003474 0.000002737 16 6 0.000001104 0.000001518 -0.000000829 17 6 0.000000883 0.000015117 0.000014146 18 6 0.000002528 -0.000009163 0.000002908 19 6 -0.000008503 -0.000001604 -0.000010415 20 6 0.000013336 0.000002104 0.000013841 21 6 0.000005336 0.000002531 -0.000011349 22 6 -0.000001713 -0.000017491 0.000007674 23 6 0.000007543 0.000001026 -0.000006523 24 6 -0.000006476 0.000003185 0.000001682 25 6 0.000002610 0.000003897 -0.000002825 26 6 -0.000001517 0.000006339 -0.000004117 27 6 0.000002226 0.000008889 -0.000004614 28 6 0.000008659 -0.000006476 -0.000005705 29 6 0.000000752 -0.000004451 0.000006986 30 6 0.000004053 -0.000008856 -0.000002528 31 6 -0.000012999 0.000008592 0.000009896 32 1 0.000000525 0.000001349 -0.000005569 33 1 -0.000002028 -0.000007827 0.000002556 34 1 -0.000003014 -0.000003611 -0.000004019 35 1 -0.000002325 0.000003730 -0.000000963 36 1 0.000001764 0.000005142 0.000002951 37 1 0.000001337 -0.000005698 0.000002408 38 1 0.000000270 -0.000006873 -0.000002245 39 1 0.000000338 -0.000002544 0.000004053 40 1 0.000001295 0.000003871 0.000001785 41 1 0.000001586 0.000002587 -0.000002849 42 1 0.000002198 0.000006275 0.000002110 43 1 0.000001912 -0.000007769 -0.000002971 ------------------------------------------------------------------- Cartesian Forces: Max 0.000030429 RMS 0.000007614 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000024832 RMS 0.000004129 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= -3.22D-08 DEPred=-4.84D-08 R= 6.65D-01 Trust test= 6.65D-01 RLast= 2.26D-03 DXMaxT set to 2.52D-01 ITU= 0 0 1 0 0 1 1 0 -1 1 0 Eigenvalues --- 0.00420 0.00569 0.01022 0.01200 0.01234 Eigenvalues --- 0.01345 0.01513 0.01634 0.01722 0.01786 Eigenvalues --- 0.01841 0.01875 0.01908 0.02087 0.02098 Eigenvalues --- 0.02122 0.02126 0.02180 0.02186 0.02192 Eigenvalues --- 0.02205 0.02225 0.02226 0.02242 0.02256 Eigenvalues --- 0.02259 0.02282 0.02297 0.02311 0.02352 Eigenvalues --- 0.02395 0.02512 0.02535 0.02561 0.03492 Eigenvalues --- 0.04770 0.05301 0.05647 0.06906 0.07097 Eigenvalues --- 0.08047 0.08153 0.09277 0.12646 0.13071 Eigenvalues --- 0.15723 0.15818 0.15986 0.16000 0.16000 Eigenvalues --- 0.16002 0.16004 0.16010 0.16058 0.16095 Eigenvalues --- 0.16325 0.17022 0.20068 0.22023 0.22227 Eigenvalues --- 0.22837 0.23006 0.23157 0.23613 0.23730 Eigenvalues --- 0.23917 0.24050 0.24756 0.24942 0.24998 Eigenvalues --- 0.25077 0.25145 0.25700 0.25887 0.26093 Eigenvalues --- 0.27709 0.28250 0.30308 0.33199 0.34693 Eigenvalues --- 0.34910 0.35427 0.35511 0.35620 0.35807 Eigenvalues --- 0.35873 0.35894 0.35952 0.35996 0.36115 Eigenvalues --- 0.36329 0.36409 0.36881 0.37164 0.38849 Eigenvalues --- 0.40261 0.41321 0.42043 0.42215 0.42936 Eigenvalues --- 0.44339 0.44975 0.45130 0.46097 0.46504 Eigenvalues --- 0.46686 0.47084 0.47295 0.47391 0.49155 Eigenvalues --- 0.49259 0.50957 0.52195 0.52539 0.52950 Eigenvalues --- 0.54171 0.54526 0.55866 0.56867 0.57300 Eigenvalues --- 0.60725 0.66676 1.28856 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 RFO step: Lambda=-2.61380890D-08. DIIS inversion failure, remove point 8. RFO-DIIS uses 7 points instead of 8 DidBck=F Rises=F RFO-DIIS coefs: 0.91384 0.23947 -0.07804 -0.03211 -0.02360 RFO-DIIS coefs: -0.01745 -0.00210 0.00000 Iteration 1 RMS(Cart)= 0.00030058 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34432 -0.00001 0.00002 -0.00005 -0.00003 3.34429 R2 3.19375 -0.00001 0.00000 -0.00002 -0.00002 3.19373 R3 2.53759 0.00001 -0.00002 0.00002 0.00001 2.53760 R4 2.57886 -0.00001 -0.00000 -0.00001 -0.00002 2.57884 R5 1.82271 0.00002 -0.00003 0.00005 0.00002 1.82273 R6 2.66395 -0.00002 0.00006 -0.00007 -0.00001 2.66394 R7 2.56533 -0.00000 0.00001 -0.00000 0.00000 2.56533 R8 2.48641 0.00001 -0.00001 0.00002 0.00001 2.48642 R9 2.55377 0.00000 -0.00000 0.00000 0.00000 2.55377 R10 2.48836 -0.00000 -0.00000 0.00000 -0.00000 2.48836 R11 2.54296 -0.00001 0.00001 -0.00002 -0.00001 2.54294 R12 2.71708 -0.00000 0.00000 -0.00001 -0.00001 2.71707 R13 2.52436 0.00000 -0.00000 0.00001 0.00000 2.52436 R14 2.53346 -0.00000 0.00000 -0.00001 -0.00000 2.53345 R15 2.18966 -0.00001 0.00000 -0.00001 -0.00000 2.18966 R16 2.03526 0.00001 -0.00001 0.00002 0.00001 2.03526 R17 2.03343 0.00001 -0.00001 0.00002 0.00001 2.03345 R18 2.91675 -0.00000 -0.00001 -0.00001 -0.00001 2.91674 R19 2.04766 0.00001 -0.00001 0.00002 0.00001 2.04768 R20 2.05701 0.00000 -0.00001 0.00001 0.00001 2.05701 R21 2.95416 -0.00000 -0.00003 0.00000 -0.00003 2.95414 R22 2.77514 -0.00001 0.00001 -0.00002 -0.00001 2.77513 R23 2.63481 0.00000 -0.00000 0.00001 0.00001 2.63481 R24 2.62753 -0.00000 0.00002 -0.00002 0.00000 2.62754 R25 2.61391 -0.00000 0.00000 -0.00000 -0.00000 2.61391 R26 2.03919 0.00000 -0.00000 0.00001 0.00001 2.03920 R27 2.63620 -0.00001 0.00002 -0.00003 -0.00001 2.63618 R28 2.59435 -0.00001 -0.00000 -0.00000 -0.00001 2.59435 R29 2.04945 0.00000 -0.00000 0.00001 0.00001 2.04945 R30 2.57044 0.00001 -0.00001 0.00002 0.00001 2.57045 R31 2.61314 0.00000 -0.00001 0.00001 0.00000 2.61314 R32 2.04184 0.00001 -0.00001 0.00002 0.00001 2.04185 R33 2.63259 0.00000 -0.00000 0.00001 0.00001 2.63260 R34 2.03517 0.00001 -0.00001 0.00002 0.00001 2.03518 R35 2.77466 -0.00001 0.00001 -0.00003 -0.00002 2.77464 R36 2.64019 -0.00001 0.00000 -0.00001 -0.00001 2.64018 R37 2.64123 -0.00000 0.00001 -0.00002 -0.00001 2.64122 R38 2.61167 0.00000 -0.00000 0.00001 0.00000 2.61167 R39 2.04216 0.00001 -0.00001 0.00002 0.00001 2.04217 R40 2.64089 -0.00000 0.00001 -0.00001 -0.00001 2.64089 R41 2.04098 0.00000 -0.00001 0.00001 0.00001 2.04099 R42 2.64128 -0.00000 0.00000 -0.00001 -0.00000 2.64128 R43 2.69878 0.00001 -0.00001 0.00002 0.00001 2.69880 R44 2.61107 0.00001 -0.00001 0.00002 0.00001 2.61108 R45 2.04123 0.00000 -0.00001 0.00001 0.00001 2.04124 R46 2.04052 0.00000 -0.00001 0.00001 0.00001 2.04053 A1 1.55285 -0.00000 -0.00001 0.00000 -0.00000 1.55284 A2 1.89947 -0.00000 0.00000 -0.00001 -0.00001 1.89946 A3 1.78826 0.00001 -0.00002 0.00004 0.00002 1.78828 A4 1.78391 0.00000 -0.00002 0.00002 0.00000 1.78391 A5 1.91520 0.00000 0.00000 0.00001 0.00002 1.91521 A6 2.10278 0.00000 -0.00001 0.00002 0.00001 2.10279 A7 2.25657 -0.00001 0.00001 -0.00004 -0.00003 2.25654 A8 1.95894 -0.00001 0.00000 -0.00002 -0.00001 1.95893 A9 2.01199 -0.00001 0.00002 -0.00004 -0.00001 2.01197 A10 2.15007 0.00000 -0.00001 0.00001 0.00000 2.15007 A11 2.12110 0.00000 -0.00001 0.00003 0.00001 2.12112 A12 1.92526 -0.00001 0.00001 -0.00003 -0.00002 1.92524 A13 2.21875 0.00000 0.00000 0.00001 0.00001 2.21876 A14 2.13917 0.00000 -0.00002 0.00002 0.00001 2.13918 A15 1.93452 -0.00001 0.00000 -0.00004 -0.00003 1.93449 A16 1.87751 0.00000 0.00000 0.00003 0.00003 1.87753 A17 1.91917 -0.00000 0.00001 -0.00005 -0.00004 1.91913 A18 1.92565 0.00000 0.00001 0.00002 0.00003 1.92568 A19 1.88583 0.00000 -0.00000 0.00001 0.00000 1.88583 A20 1.92149 0.00000 -0.00002 0.00004 0.00001 1.92150 A21 1.83261 -0.00000 -0.00001 0.00000 -0.00001 1.83261 A22 1.94308 0.00000 0.00002 -0.00002 0.00000 1.94309 A23 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0.00003 -0.00005 -3.11485 D41 1.95036 -0.00000 -0.00005 -0.00002 -0.00006 1.95029 D42 -1.09360 -0.00000 -0.00005 0.00000 -0.00005 -1.09365 D43 -2.20291 -0.00000 0.00001 -0.00009 -0.00008 -2.20299 D44 1.03631 -0.00000 0.00001 -0.00007 -0.00006 1.03625 D45 0.08923 -0.00000 -0.00005 -0.00014 -0.00018 0.08904 D46 -3.02933 -0.00000 -0.00005 -0.00011 -0.00016 -3.02949 D47 -1.97822 -0.00000 0.00000 -0.00019 -0.00019 -1.97840 D48 1.18641 -0.00000 -0.00000 -0.00016 -0.00016 1.18625 D49 2.21090 -0.00000 -0.00007 -0.00011 -0.00018 2.21072 D50 -0.90766 -0.00000 -0.00007 -0.00008 -0.00015 -0.90782 D51 -3.07607 -0.00000 -0.00002 -0.00003 -0.00005 -3.07611 D52 -0.01154 -0.00000 -0.00004 -0.00001 -0.00005 -0.01158 D53 -0.02984 -0.00000 -0.00002 -0.00005 -0.00006 -0.02991 D54 3.03469 -0.00000 -0.00003 -0.00003 -0.00006 3.03462 D55 0.05161 0.00000 0.00006 0.00003 0.00009 0.05170 D56 3.13494 0.00000 0.00006 -0.00000 0.00005 3.13499 D57 -2.99344 0.00000 0.00005 0.00005 0.00011 -2.99333 D58 0.08989 0.00000 0.00005 0.00001 0.00007 0.08996 D59 3.14009 -0.00000 0.00003 -0.00012 -0.00009 3.14000 D60 -0.06862 0.00000 -0.00003 0.00004 0.00001 -0.06861 D61 0.07269 -0.00000 0.00004 -0.00013 -0.00009 0.07260 D62 -3.13602 0.00000 -0.00001 0.00002 0.00001 -3.13601 D63 -3.10278 0.00000 -0.00002 0.00016 0.00013 -3.10264 D64 0.10813 0.00000 0.00001 0.00009 0.00010 0.10822 D65 0.10679 0.00000 0.00003 0.00000 0.00003 0.10683 D66 -2.96549 -0.00000 0.00007 -0.00007 -0.00000 -2.96549 D67 -0.04615 -0.00000 0.00000 -0.00003 -0.00003 -0.04618 D68 3.02268 0.00000 -0.00004 0.00005 0.00001 3.02269 D69 3.03009 -0.00000 -0.00005 -0.00002 -0.00006 3.03003 D70 -0.05142 0.00000 -0.00005 0.00002 -0.00002 -0.05144 D71 0.09378 -0.00000 -0.00004 -0.00001 -0.00005 0.09373 D72 -3.10446 0.00000 -0.00002 0.00001 -0.00001 -3.10446 D73 -3.07047 -0.00000 -0.00004 -0.00004 -0.00008 -3.07055 D74 0.01448 -0.00000 -0.00001 -0.00002 -0.00003 0.01445 D75 0.00777 -0.00000 -0.00003 -0.00002 -0.00005 0.00772 D76 3.13729 -0.00000 -0.00003 0.00003 -0.00000 3.13729 D77 -3.12373 -0.00000 0.00001 -0.00008 -0.00007 -3.12380 D78 0.00579 -0.00000 0.00002 -0.00003 -0.00002 0.00577 D79 -3.05784 -0.00000 -0.00009 -0.00016 -0.00026 -3.05810 D80 0.08352 -0.00000 -0.00009 -0.00015 -0.00025 0.08328 D81 0.09642 -0.00000 -0.00010 -0.00021 -0.00031 0.09611 D82 -3.04540 -0.00000 -0.00010 -0.00020 -0.00030 -3.04570 D83 -3.13839 -0.00000 -0.00000 -0.00000 -0.00001 -3.13840 D84 0.01068 -0.00000 -0.00001 -0.00002 -0.00003 0.01066 D85 0.00343 -0.00000 -0.00000 -0.00001 -0.00001 0.00341 D86 -3.13068 -0.00000 -0.00001 -0.00002 -0.00003 -3.13072 D87 3.13863 0.00000 0.00000 0.00000 0.00000 3.13863 D88 -0.00179 0.00000 0.00000 -0.00000 0.00000 -0.00179 D89 -0.00318 0.00000 0.00000 0.00001 0.00001 -0.00317 D90 3.13958 0.00000 0.00001 0.00000 0.00001 3.13959 D91 -0.00125 0.00000 0.00000 0.00001 0.00001 -0.00124 D92 -3.14028 -0.00000 -0.00000 -0.00000 -0.00000 -3.14028 D93 3.13299 0.00000 0.00001 0.00002 0.00003 3.13302 D94 -0.00604 0.00000 0.00001 0.00001 0.00002 -0.00602 D95 -0.00121 -0.00000 -0.00000 -0.00000 -0.00000 -0.00121 D96 3.14156 -0.00000 -0.00000 -0.00001 -0.00002 3.14155 D97 3.13783 0.00000 0.00000 0.00001 0.00001 3.13784 D98 -0.00258 -0.00000 0.00000 -0.00000 -0.00000 -0.00258 D99 0.00145 0.00000 0.00000 0.00000 0.00000 0.00146 D100 -3.14099 -0.00000 -0.00000 -0.00000 -0.00000 -3.14099 D101 -3.14132 0.00000 0.00000 0.00001 0.00001 -3.14131 D102 -0.00058 0.00000 0.00000 0.00001 0.00001 -0.00057 D103 0.00076 -0.00000 -0.00000 -0.00000 -0.00001 0.00076 D104 3.14117 -0.00000 -0.00000 0.00000 -0.00000 3.14116 D105 -3.13998 -0.00000 -0.00000 -0.00000 -0.00000 -3.13998 D106 0.00043 0.00000 -0.00000 0.00000 -0.00000 0.00043 Item Value Threshold Converged? Maximum Force 0.000025 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.001657 0.000006 NO RMS Displacement 0.000301 0.000004 NO Predicted change in Energy=-1.195327D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.229320 5.330070 7.763411 2 9 0 -0.203104 7.356845 1.467035 3 9 0 3.055585 10.102307 4.835814 4 8 0 2.794771 5.892488 5.092279 5 1 0 1.847560 5.714059 5.056142 6 7 0 4.825239 6.249304 1.486516 7 7 0 4.795291 8.245717 2.543299 8 7 0 4.713074 7.232515 3.433768 9 7 0 1.924150 7.702782 8.770875 10 7 0 -0.167648 9.199768 15.905672 11 6 0 4.864769 7.603222 1.396002 12 6 0 4.719133 6.054445 2.783433 13 6 0 4.477789 7.502633 4.826239 14 6 0 2.992252 7.285243 5.184332 15 6 0 2.086376 8.056279 4.170094 16 6 0 1.291299 7.347814 3.270117 17 6 0 0.557830 8.049097 2.330157 18 6 0 0.530661 9.443721 2.311970 19 6 0 1.358815 10.111960 3.179371 20 6 0 2.141597 9.441804 4.067263 21 6 0 2.641241 7.810388 6.510080 22 6 0 2.258813 7.094485 7.629637 23 6 0 1.764685 5.490859 9.380361 24 6 0 1.654695 6.829135 9.751419 25 6 0 1.266406 7.316565 11.080886 26 6 0 1.073719 6.442557 12.153702 27 6 0 0.704606 6.922870 13.395912 28 6 0 0.523457 8.295963 13.582450 29 6 0 0.716688 9.178679 12.516124 30 6 0 1.085388 8.688370 11.278052 31 6 0 0.141990 8.795648 14.864787 32 1 0 4.953222 8.129233 0.460347 33 1 0 4.646689 5.110309 3.294559 34 1 0 1.280679 6.269350 3.234634 35 1 0 -0.183865 9.942654 1.666439 36 1 0 2.660857 8.883439 6.635226 37 1 0 1.584203 4.618704 9.985869 38 1 0 1.217411 5.378803 12.028704 39 1 0 0.557771 6.244140 14.223115 40 1 0 0.576179 10.239321 12.664699 41 1 0 1.237274 9.360108 10.446385 42 1 0 4.763479 8.531086 5.012849 43 1 0 5.074655 6.831266 5.440975 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.047614 0.000000 3 F 5.659310 5.431877 0.000000 4 O 2.787651 4.926864 4.225680 0.000000 5 H 2.760887 4.448107 4.556818 0.964548 0.000000 6 N 6.854429 5.148908 5.403249 4.153509 4.679240 7 N 6.506519 5.189643 3.424781 4.004631 4.627396 8 N 5.341736 5.296442 3.598431 2.868138 3.626152 9 N 2.595742 7.615180 4.745795 4.191326 4.214277 10 N 9.328260 14.555819 11.564842 11.689461 11.572534 11 C 7.256495 5.074355 4.620701 4.568803 5.105792 12 C 5.614630 5.259046 4.833719 3.010011 3.677907 13 C 4.289828 5.763355 2.963285 2.344332 3.189037 14 C 3.325119 4.902420 2.839247 1.409694 1.948171 15 C 4.512713 3.610742 2.359826 2.456469 2.515573 16 C 5.014067 2.341886 3.626477 2.774648 2.483640 17 C 6.301368 1.342837 4.090571 4.157426 3.814027 18 C 7.037455 2.367990 3.630256 5.046540 4.814050 19 C 6.681143 3.600326 2.371270 4.850271 4.806524 20 C 5.529517 4.075029 1.364664 3.751658 3.867871 21 C 2.809358 5.807607 2.868404 2.389994 2.671790 22 C 1.769725 6.641350 4.181780 2.858361 2.949166 23 C 1.690049 8.365096 6.601877 4.428321 4.330769 24 C 2.555301 8.506522 6.069540 4.887194 4.829723 25 C 3.984847 9.725596 7.068411 6.342500 6.261254 26 C 4.674152 10.801438 8.418613 7.288916 7.176691 27 C 6.048705 11.971232 9.429274 8.624430 8.504077 28 C 6.750385 12.173460 9.283221 9.111452 9.006521 29 C 6.299851 11.235990 8.081503 8.380391 8.302638 30 C 4.993942 9.984450 6.883555 7.000195 6.938271 31 C 8.172926 13.479207 10.525051 10.534111 10.421837 32 H 8.281891 5.310150 5.161275 5.578237 6.049755 33 H 5.085529 5.648651 5.461421 2.696887 3.361965 34 H 4.721439 2.551208 4.517258 2.425973 1.986855 35 H 8.017011 2.593558 4.534806 6.083790 5.787728 36 H 3.753060 6.102701 2.208921 3.368145 3.633171 37 H 2.421061 9.124824 7.665372 5.199541 5.056814 38 H 4.383954 10.838790 8.799321 7.132036 7.009002 39 H 6.734788 12.827105 10.452078 9.407443 9.272429 40 H 7.131357 11.588945 8.213262 9.008810 8.943408 41 H 4.942035 9.312168 5.944377 6.566326 6.536118 42 H 4.922810 6.214385 2.327441 3.293071 4.054639 43 H 3.967774 6.627456 3.891346 2.490133 3.436625 6 7 8 9 10 6 N 0.000000 7 N 2.259060 0.000000 8 N 2.184279 1.351397 0.000000 9 N 7.974384 6.879022 6.040196 0.000000 10 N 15.541757 14.286147 13.536614 7.584320 0.000000 11 C 1.357516 1.316783 2.076758 7.940145 15.440360 12 C 1.315759 2.205706 1.345667 6.810169 14.351545 13 C 3.584034 2.421734 1.437810 4.703327 12.133186 14 C 4.255215 3.338940 2.455297 3.765431 11.340084 15 C 4.238882 3.165529 2.849615 4.617192 12.004665 16 C 4.108124 3.689506 3.427626 5.548408 12.853618 17 C 4.707628 4.247372 4.376165 6.593149 13.643496 18 C 5.415632 4.435741 4.862143 6.833017 13.613812 19 C 5.459117 3.961921 4.427976 6.114626 12.849938 20 C 4.904513 3.285603 3.448879 5.019506 12.063960 21 C 5.695878 4.534843 3.753682 2.374235 9.904412 22 C 6.711095 5.799129 4.862897 1.335833 8.877651 23 C 8.500295 7.969896 6.862094 2.299893 7.750458 24 C 8.871142 7.989184 7.030584 1.340646 6.842197 25 C 10.288647 9.284759 8.388385 2.432682 5.374154 26 C 11.309292 10.462377 9.481888 3.708762 4.818764 27 C 12.620103 11.673168 10.742812 4.846289 3.499141 28 C 13.000221 11.836974 11.030846 5.046292 2.586861 29 C 12.129043 10.814928 10.111768 4.202752 3.503075 30 C 10.761492 9.500276 8.764269 2.821496 4.821462 31 C 14.401209 13.182364 12.409931 6.442532 1.158719 32 H 2.145586 2.092176 3.114965 8.855621 16.307282 33 H 2.144344 3.227579 2.127803 6.642528 14.104669 34 H 3.952243 4.091024 3.570529 5.754889 13.085878 35 H 6.226100 5.332961 5.869269 7.741690 14.258608 36 H 6.175146 4.659009 4.145658 2.549056 9.697509 37 H 9.241329 8.880212 7.716986 3.332163 7.687600 38 H 11.176400 10.535338 9.461968 4.063719 5.616854 39 H 13.432507 12.584951 11.604027 5.807026 3.477495 40 H 12.606606 11.145318 10.552956 4.838690 3.483942 41 H 10.140505 8.738428 8.110773 2.454763 5.639444 42 H 4.200638 2.486187 2.045073 4.782326 11.975673 43 H 4.004826 3.236548 2.078610 4.666204 11.941584 11 12 13 14 15 11 C 0.000000 12 C 2.084439 0.000000 13 C 3.453462 2.515661 0.000000 14 C 4.237791 3.203326 1.543473 0.000000 15 C 3.952255 3.586304 2.540847 1.563261 0.000000 16 C 4.043170 3.695904 3.549535 2.561518 1.394284 17 C 4.429579 4.636867 4.679223 3.828342 2.392044 18 C 4.796970 5.408582 5.066476 4.355332 2.792466 19 C 4.665392 5.283174 4.387340 3.831228 2.395141 20 C 4.234582 4.445909 3.129572 2.573366 1.390433 21 C 5.580394 4.613986 2.510566 1.468535 2.417410 22 C 6.775546 5.533583 3.598538 2.560046 3.594887 23 C 8.821711 7.250231 5.669938 4.725822 5.816506 24 C 8.984252 7.651389 5.716718 4.780730 5.730918 25 C 10.335732 9.075350 7.033364 6.144011 6.998469 26 C 11.465048 10.061889 8.148814 7.277569 8.207775 27 C 12.718792 11.379600 9.381489 8.531980 9.397320 28 C 12.955169 11.800291 9.640402 8.811634 9.544245 29 C 11.972709 10.977507 8.722921 7.906862 8.531825 30 C 10.635609 9.607300 7.385137 6.537455 7.205871 31 C 14.322524 13.206950 11.011062 10.203751 10.895125 32 H 1.077015 3.123504 4.436178 5.183991 4.688961 33 H 3.141130 1.076054 2.845661 3.322460 4.000063 34 H 4.243287 3.474584 3.778320 2.786188 2.171946 35 H 5.570887 6.356511 6.137512 5.433702 3.870490 36 H 5.826290 5.203461 2.912095 2.183837 2.662911 37 H 9.667227 7.985250 6.581160 5.669902 6.774388 38 H 11.458866 9.909267 8.186344 7.323251 8.347558 39 H 13.598976 12.174532 10.259221 9.418608 10.328780 40 H 12.341984 11.502898 9.173521 8.397612 8.899701 41 H 9.907310 9.042764 6.748125 5.922349 6.466279 42 H 3.735341 3.332568 1.083585 2.172275 2.846499 43 H 4.123321 2.791482 1.088524 2.146710 3.470678 16 17 18 19 20 16 C 0.000000 17 C 1.383221 0.000000 18 C 2.426817 1.395007 0.000000 19 C 2.766459 2.370263 1.372868 0.000000 20 C 2.396506 2.732305 2.382471 1.360223 0.000000 21 C 3.540293 4.676467 4.974580 4.246819 2.979684 22 C 4.472769 5.647045 6.064899 5.451606 4.267804 23 C 6.403706 7.596477 8.192074 7.744132 6.631820 24 C 6.512170 7.600431 7.965231 7.352299 6.274770 25 C 7.810871 8.809878 9.053176 8.381927 7.380617 26 C 8.932240 9.967405 10.303474 9.699712 8.690589 27 C 10.151675 11.123887 11.368321 10.722686 9.769015 28 C 10.384256 11.255054 11.328774 10.593381 9.719574 29 C 9.443034 10.249640 10.209290 9.405227 8.572214 30 C 8.121977 8.986202 9.014927 8.227393 7.326576 31 C 11.741103 12.563727 12.575543 11.822110 11.000112 32 H 4.681357 4.777246 4.971461 4.923826 4.757933 33 H 4.033072 5.126921 6.056866 5.986643 5.063044 34 H 1.079100 2.123226 3.389759 3.843801 3.391005 35 H 3.388375 2.139203 1.084524 2.167370 3.379731 36 H 3.944336 4.863380 4.852029 3.891979 2.678775 37 H 7.255009 8.451684 9.125758 8.749575 7.655251 38 H 8.977489 10.081039 10.555098 10.036606 8.985913 39 H 11.032874 12.029145 12.333427 11.728852 10.764520 40 H 9.855475 10.564099 10.383355 9.518413 8.775106 41 H 7.453258 8.249458 8.165476 7.306814 6.443421 42 H 4.061192 5.011650 5.103371 4.177624 2.932202 43 H 4.392405 5.618008 6.104381 5.448419 4.159907 21 22 23 24 25 21 C 0.000000 22 C 1.382814 0.000000 23 C 3.793030 2.425039 0.000000 24 C 3.527380 2.222010 1.393113 0.000000 25 C 4.798572 3.597959 2.544262 1.468277 0.000000 26 C 6.014861 4.721930 3.012405 2.501587 1.397123 27 C 7.207838 5.974525 4.393071 3.767464 2.414532 28 C 7.398595 6.315932 5.202577 4.255359 2.787296 29 C 6.453579 5.531706 4.952911 3.747507 2.414450 30 C 5.091669 4.150703 3.779782 2.472140 1.397673 31 C 8.775997 7.728020 6.605581 5.683483 4.215437 32 H 6.484304 7.728471 9.833333 9.944575 11.271597 33 H 4.653152 5.332148 6.744461 7.321027 8.770448 34 H 3.867101 4.577515 6.213716 6.551468 7.915840 35 H 5.999053 7.045457 9.117012 8.856704 9.880862 36 H 1.080502 2.085869 4.455164 3.865642 4.915636 37 H 4.835833 3.483736 1.076972 2.223947 2.928909 38 H 6.196379 4.835274 2.706619 2.735088 2.157703 39 H 8.141553 6.862258 5.047409 4.641285 3.394976 40 H 6.931344 6.170341 5.894685 4.613000 3.395200 41 H 4.457269 3.756416 4.047920 2.657638 2.139978 42 H 2.695367 3.896762 6.108265 5.917366 7.108140 43 H 2.832521 3.576100 5.317082 5.502369 6.822527 26 27 28 29 30 26 C 0.000000 27 C 1.382038 0.000000 28 C 2.404001 1.397497 0.000000 29 C 2.783017 2.421332 1.397705 0.000000 30 C 2.410513 2.783400 2.404163 1.381725 0.000000 31 C 3.708792 2.445696 1.428142 2.448103 3.710280 32 H 12.435030 13.668756 13.850640 12.821518 11.501979 33 H 9.644968 10.993759 11.532135 10.818216 9.445716 34 H 8.923150 10.198554 10.571558 9.743117 8.401569 35 H 11.127214 12.144506 12.050030 10.913767 9.775855 36 H 6.239430 7.306000 7.292293 6.200962 4.906729 37 H 2.878634 4.208475 5.251934 5.286601 4.298922 38 H 1.080669 2.125175 3.377207 3.863595 3.396196 39 H 2.141971 1.080046 2.149792 3.398617 3.863422 40 H 3.863170 3.398531 2.149811 1.080175 2.141853 41 H 3.384344 3.863104 3.387749 2.141902 1.079802 42 H 8.304701 9.451802 9.564054 8.549563 7.266765 43 H 7.824276 9.076715 9.441523 8.634811 7.309895 31 32 33 34 35 31 C 0.000000 32 H 15.201315 0.000000 33 H 12.951611 4.152184 0.000000 34 H 11.955721 4.964213 3.560477 0.000000 35 H 13.252102 5.579679 7.024001 4.254090 0.000000 36 H 8.606862 6.629698 5.416650 4.505816 5.822647 37 H 6.582605 10.696246 7.375237 6.956718 10.034113 38 H 4.568887 12.463870 9.387083 8.839273 11.409156 39 H 2.663609 14.570084 11.723402 11.012263 13.111031 40 H 2.667039 13.136103 11.431332 10.255882 11.028482 41 H 4.586997 10.725870 8.990746 7.846274 8.913273 42 H 10.885258 4.574141 3.829866 4.517454 6.137361 43 H 10.816572 5.148410 2.784232 4.424697 7.181914 36 37 38 39 40 36 H 0.000000 37 H 5.529372 0.000000 38 H 6.592088 2.210308 0.000000 39 H 8.304513 4.652940 2.449361 0.000000 40 H 6.522181 6.307422 4.943714 4.288411 0.000000 41 H 4.096186 4.776332 4.284264 4.943144 2.476082 42 H 2.679045 7.081346 8.469576 10.380130 8.888328 43 H 3.385864 6.142862 7.770853 9.893075 9.166969 41 42 43 41 H 0.000000 42 H 6.530292 0.000000 43 H 6.795195 1.780312 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3366570 0.0584623 0.0557270 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.4700589917 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.4348130894 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-47478.chk" B after Tr= 0.000231 -0.000160 0.000104 Rot= 1.000000 0.000003 -0.000001 -0.000010 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 3.55D-15 for 1118. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3180 1048. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1118. Iteration 1 A^-1*A deviation from orthogonality is 2.68D-15 for 1929 1813. Error on total polarization charges = 0.00602 SCF Done: E(RPW6B95D3) = -1756.79213800 A.U. after 7 cycles NFock= 7 Conv=0.46D-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 -0.000001373 0.000008824 -0.000002748 2 9 -0.000003794 -0.000000609 -0.000002260 3 9 -0.000003560 -0.000001715 -0.000003012 4 8 0.000014002 0.000017681 -0.000000861 5 1 -0.000014782 -0.000002364 0.000000542 6 7 0.000002077 0.000003855 -0.000004889 7 7 -0.000001417 -0.000003240 0.000002234 8 7 0.000007455 0.000001959 -0.000001585 9 7 -0.000003195 0.000002042 0.000001863 10 7 -0.000001130 -0.000002131 -0.000003839 11 6 -0.000003943 -0.000005815 -0.000002209 12 6 -0.000005995 0.000003148 0.000005017 13 6 -0.000000355 0.000004492 -0.000001516 14 6 -0.000002916 -0.000024846 0.000008031 15 6 -0.000005282 0.000009547 -0.000002300 16 6 -0.000002795 -0.000003256 0.000001446 17 6 0.000005943 0.000007969 0.000005554 18 6 0.000001481 -0.000003538 -0.000000048 19 6 -0.000005626 -0.000000479 -0.000002937 20 6 0.000008059 -0.000000175 0.000004664 21 6 0.000002315 0.000002417 -0.000005956 22 6 -0.000000225 -0.000010546 0.000000818 23 6 0.000001603 -0.000000924 0.000001222 24 6 -0.000001179 0.000000282 -0.000000373 25 6 0.000001610 0.000001705 -0.000000971 26 6 -0.000001349 0.000002944 0.000001461 27 6 0.000001491 0.000002340 -0.000003501 28 6 -0.000001346 -0.000002525 -0.000003982 29 6 0.000000708 -0.000003049 0.000002493 30 6 0.000003638 -0.000001650 0.000000279 31 6 0.000007889 0.000004808 0.000008782 32 1 -0.000000585 -0.000000221 -0.000002192 33 1 -0.000000820 -0.000002800 -0.000001087 34 1 -0.000001559 -0.000001131 -0.000001728 35 1 -0.000001224 0.000002743 0.000000658 36 1 0.000001930 0.000000801 0.000001138 37 1 0.000001022 -0.000001916 0.000000366 38 1 -0.000000402 -0.000002409 -0.000000717 39 1 0.000000424 -0.000001159 0.000002040 40 1 0.000001421 0.000001881 0.000000956 41 1 0.000001256 0.000000788 -0.000000642 42 1 0.000000351 0.000000403 0.000000571 43 1 0.000000178 -0.000004132 -0.000000779 ------------------------------------------------------------------- Cartesian Forces: Max 0.000024846 RMS 0.000004646 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000015115 RMS 0.000002250 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= -1.24D-08 DEPred=-1.20D-08 R= 1.04D+00 Trust test= 1.04D+00 RLast= 9.60D-04 DXMaxT set to 2.52D-01 ITU= 0 0 0 1 0 0 1 1 0 -1 1 0 Eigenvalues --- 0.00333 0.00570 0.01027 0.01193 0.01233 Eigenvalues --- 0.01270 0.01505 0.01632 0.01706 0.01833 Eigenvalues --- 0.01851 0.01884 0.02036 0.02088 0.02117 Eigenvalues --- 0.02125 0.02167 0.02180 0.02186 0.02192 Eigenvalues --- 0.02216 0.02226 0.02226 0.02250 0.02258 Eigenvalues --- 0.02261 0.02285 0.02297 0.02328 0.02357 Eigenvalues --- 0.02499 0.02534 0.02558 0.02964 0.03653 Eigenvalues --- 0.05248 0.05553 0.05628 0.06893 0.07234 Eigenvalues --- 0.08091 0.08164 0.09286 0.12643 0.13063 Eigenvalues --- 0.15765 0.15802 0.15973 0.16000 0.16000 Eigenvalues --- 0.16003 0.16004 0.16014 0.16050 0.16078 Eigenvalues --- 0.16329 0.16989 0.20043 0.22018 0.22388 Eigenvalues --- 0.22780 0.22996 0.23368 0.23625 0.23721 Eigenvalues --- 0.23932 0.24325 0.24610 0.24944 0.24976 Eigenvalues --- 0.25015 0.25156 0.25863 0.26025 0.26326 Eigenvalues --- 0.27652 0.28884 0.29936 0.33939 0.34850 Eigenvalues --- 0.34918 0.35426 0.35487 0.35654 0.35801 Eigenvalues --- 0.35871 0.35891 0.35962 0.35995 0.36101 Eigenvalues --- 0.36322 0.36436 0.36889 0.37153 0.39286 Eigenvalues --- 0.40701 0.41280 0.41993 0.42255 0.42928 Eigenvalues --- 0.44326 0.44893 0.45105 0.46094 0.46269 Eigenvalues --- 0.46728 0.47272 0.47289 0.47512 0.49096 Eigenvalues --- 0.49188 0.51052 0.52344 0.52570 0.53305 Eigenvalues --- 0.54176 0.54382 0.54791 0.56300 0.56960 Eigenvalues --- 0.61304 0.67160 1.28751 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-1.75798328D-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. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 9 DidBck=F Rises=F RFO-DIIS coefs: 2.54700 -1.54700 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00058967 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 3.34429 -0.00001 -0.00005 -0.00001 -0.00006 3.34424 R2 3.19373 0.00000 -0.00003 0.00001 -0.00002 3.19371 R3 2.53760 0.00000 0.00001 0.00000 0.00001 2.53761 R4 2.57884 -0.00001 -0.00003 -0.00000 -0.00003 2.57881 R5 1.82273 0.00001 0.00003 -0.00000 0.00003 1.82276 R6 2.66394 -0.00002 -0.00002 -0.00000 -0.00002 2.66392 R7 2.56533 -0.00000 0.00001 -0.00001 -0.00000 2.56533 R8 2.48642 0.00000 0.00002 -0.00000 0.00002 2.48644 R9 2.55377 -0.00000 0.00000 -0.00001 -0.00000 2.55377 R10 2.48836 0.00000 -0.00000 0.00001 0.00000 2.48836 R11 2.54294 -0.00000 -0.00002 0.00001 -0.00001 2.54293 R12 2.71707 0.00000 -0.00001 0.00001 0.00000 2.71707 R13 2.52436 0.00000 0.00000 0.00000 0.00000 2.52436 R14 2.53345 -0.00000 -0.00001 0.00001 -0.00000 2.53345 R15 2.18966 -0.00000 -0.00000 0.00000 -0.00000 2.18966 R16 2.03526 0.00000 0.00001 -0.00001 0.00001 2.03527 R17 2.03345 0.00000 0.00002 -0.00001 0.00001 2.03346 R18 2.91674 0.00001 -0.00002 0.00003 0.00001 2.91675 R19 2.04768 0.00000 0.00002 -0.00001 0.00001 2.04769 R20 2.05701 0.00000 0.00001 -0.00000 0.00001 2.05702 R21 2.95414 0.00001 -0.00004 0.00002 -0.00002 2.95412 R22 2.77513 -0.00000 -0.00001 -0.00000 -0.00001 2.77511 R23 2.63481 0.00000 0.00001 0.00000 0.00001 2.63482 R24 2.62754 -0.00000 0.00000 0.00001 0.00001 2.62755 R25 2.61391 -0.00000 -0.00000 -0.00000 -0.00000 2.61391 R26 2.03920 0.00000 0.00001 -0.00000 0.00001 2.03922 R27 2.63618 -0.00000 -0.00002 0.00001 -0.00001 2.63617 R28 2.59435 -0.00000 -0.00001 -0.00000 -0.00001 2.59433 R29 2.04945 0.00000 0.00001 -0.00000 0.00001 2.04946 R30 2.57045 0.00000 0.00002 -0.00000 0.00001 2.57046 R31 2.61314 0.00000 0.00000 0.00000 0.00000 2.61314 R32 2.04185 0.00000 0.00002 -0.00000 0.00001 2.04187 R33 2.63260 0.00000 0.00002 -0.00000 0.00001 2.63262 R34 2.03518 0.00000 0.00002 -0.00001 0.00001 2.03519 R35 2.77464 -0.00000 -0.00003 0.00001 -0.00001 2.77463 R36 2.64018 -0.00000 -0.00001 0.00001 -0.00000 2.64018 R37 2.64122 -0.00000 -0.00001 0.00001 -0.00001 2.64121 R38 2.61167 -0.00000 0.00001 -0.00001 0.00000 2.61168 R39 2.04217 0.00000 0.00002 -0.00001 0.00001 2.04218 R40 2.64089 -0.00000 -0.00001 0.00000 -0.00001 2.64088 R41 2.04099 0.00000 0.00001 -0.00000 0.00001 2.04100 R42 2.64128 -0.00000 -0.00001 0.00000 -0.00001 2.64127 R43 2.69880 0.00000 0.00002 -0.00000 0.00002 2.69882 R44 2.61108 0.00000 0.00001 -0.00000 0.00001 2.61109 R45 2.04124 0.00000 0.00001 -0.00000 0.00001 2.04124 R46 2.04053 0.00000 0.00001 -0.00000 0.00001 2.04054 A1 1.55284 0.00000 -0.00000 0.00001 0.00000 1.55285 A2 1.89946 -0.00000 -0.00001 0.00001 0.00000 1.89947 A3 1.78828 -0.00000 0.00003 -0.00002 0.00000 1.78829 A4 1.78391 0.00000 0.00000 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0.00013 0.09009 D59 3.14000 0.00000 -0.00013 0.00006 -0.00007 3.13993 D60 -0.06861 -0.00000 0.00002 -0.00006 -0.00004 -0.06865 D61 0.07260 0.00000 -0.00014 0.00008 -0.00006 0.07254 D62 -3.13601 -0.00000 0.00002 -0.00005 -0.00003 -3.13604 D63 -3.10264 -0.00000 0.00021 -0.00010 0.00010 -3.10254 D64 0.10822 0.00000 0.00015 -0.00003 0.00012 0.10834 D65 0.10683 0.00000 0.00005 0.00002 0.00007 0.10690 D66 -2.96549 0.00000 -0.00000 0.00009 0.00009 -2.96540 D67 -0.04618 0.00000 -0.00005 0.00004 -0.00000 -0.04618 D68 3.02269 0.00000 0.00001 -0.00003 -0.00002 3.02267 D69 3.03003 -0.00000 -0.00010 0.00001 -0.00008 3.02995 D70 -0.05144 -0.00000 -0.00003 -0.00007 -0.00010 -0.05155 D71 0.09373 -0.00000 -0.00008 0.00003 -0.00006 0.09367 D72 -3.10446 0.00000 -0.00001 0.00006 0.00004 -3.10442 D73 -3.07055 -0.00000 -0.00012 0.00001 -0.00011 -3.07066 D74 0.01445 0.00000 -0.00005 0.00004 -0.00001 0.01443 D75 0.00772 -0.00000 -0.00008 -0.00001 -0.00008 0.00764 D76 3.13729 -0.00000 -0.00000 -0.00001 -0.00001 3.13728 D77 -3.12380 -0.00000 -0.00010 -0.00001 -0.00012 -3.12392 D78 0.00577 -0.00000 -0.00003 -0.00002 -0.00005 0.00573 D79 -3.05810 -0.00000 -0.00040 -0.00020 -0.00059 -3.05869 D80 0.08328 -0.00000 -0.00038 -0.00019 -0.00058 0.08270 D81 0.09611 -0.00000 -0.00047 -0.00019 -0.00067 0.09544 D82 -3.04570 -0.00000 -0.00046 -0.00019 -0.00065 -3.04635 D83 -3.13840 -0.00000 -0.00001 0.00000 -0.00001 -3.13840 D84 0.01066 -0.00000 -0.00004 -0.00002 -0.00006 0.01060 D85 0.00341 -0.00000 -0.00002 -0.00000 -0.00003 0.00339 D86 -3.13072 -0.00000 -0.00005 -0.00002 -0.00007 -3.13079 D87 3.13863 0.00000 0.00001 -0.00000 0.00000 3.13864 D88 -0.00179 -0.00000 0.00000 0.00000 0.00000 -0.00179 D89 -0.00317 0.00000 0.00002 0.00000 0.00002 -0.00315 D90 3.13959 0.00000 0.00001 0.00001 0.00002 3.13961 D91 -0.00124 -0.00000 0.00001 -0.00001 0.00001 -0.00123 D92 -3.14028 0.00000 -0.00001 0.00000 -0.00001 -3.14029 D93 3.13302 0.00000 0.00005 0.00001 0.00006 3.13308 D94 -0.00602 0.00000 0.00003 0.00002 0.00004 -0.00598 D95 -0.00121 0.00000 -0.00000 0.00002 0.00001 -0.00120 D96 3.14155 0.00000 -0.00002 0.00004 0.00001 3.14156 D97 3.13784 0.00000 0.00002 0.00001 0.00003 3.13787 D98 -0.00258 0.00000 -0.00000 0.00003 0.00002 -0.00256 D99 0.00146 -0.00000 0.00000 -0.00002 -0.00002 0.00144 D100 -3.14099 -0.00000 -0.00000 -0.00000 -0.00001 -3.14099 D101 -3.14131 -0.00000 0.00002 -0.00004 -0.00001 -3.14132 D102 -0.00057 -0.00000 0.00002 -0.00002 -0.00000 -0.00057 D103 0.00076 0.00000 -0.00001 0.00001 -0.00000 0.00075 D104 3.14116 0.00000 -0.00001 0.00001 0.00000 3.14116 D105 -3.13998 -0.00000 -0.00001 -0.00001 -0.00001 -3.13999 D106 0.00043 -0.00000 -0.00000 -0.00001 -0.00001 0.00042 Item Value Threshold Converged? Maximum Force 0.000015 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.003298 0.000006 NO RMS Displacement 0.000590 0.000004 NO Predicted change in Energy=-8.789922D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.229176 5.330116 7.763298 2 9 0 -0.203181 7.356352 1.467383 3 9 0 3.055440 10.102302 4.835766 4 8 0 2.795286 5.892478 5.092370 5 1 0 1.848093 5.713920 5.055977 6 7 0 4.825274 6.249470 1.486458 7 7 0 4.795056 8.245934 2.543124 8 7 0 4.713239 7.232767 3.433668 9 7 0 1.924334 7.702820 8.770859 10 7 0 -0.167942 9.199781 15.905521 11 6 0 4.864442 7.603391 1.395847 12 6 0 4.719412 6.054663 2.783412 13 6 0 4.478041 7.502874 4.826157 14 6 0 2.992563 7.285254 5.184368 15 6 0 2.086451 8.056124 4.170231 16 6 0 1.291400 7.347544 3.270315 17 6 0 0.557657 8.048730 2.330498 18 6 0 0.530144 9.443342 2.312420 19 6 0 1.358297 10.111709 3.179714 20 6 0 2.141406 9.441666 4.067411 21 6 0 2.641575 7.810396 6.510114 22 6 0 2.258999 7.094503 7.629628 23 6 0 1.764509 5.490890 9.380227 24 6 0 1.654652 6.829170 9.751338 25 6 0 1.266362 7.316613 11.080791 26 6 0 1.072758 6.442522 12.153371 27 6 0 0.703667 6.922845 13.395584 28 6 0 0.523459 8.296025 13.582361 29 6 0 0.717586 9.178822 12.516268 30 6 0 1.086258 8.688502 11.278187 31 6 0 0.142029 8.795725 14.864713 32 1 0 4.952621 8.129359 0.460137 33 1 0 4.647270 5.110536 3.294613 34 1 0 1.280981 6.269075 3.234721 35 1 0 -0.184636 9.942156 1.667072 36 1 0 2.661287 8.883447 6.635305 37 1 0 1.583941 4.618714 9.985689 38 1 0 1.215665 5.378679 12.028178 39 1 0 0.556117 6.244045 14.222608 40 1 0 0.577794 10.239536 12.665027 41 1 0 1.238832 9.360308 10.446696 42 1 0 4.763637 8.531359 5.012776 43 1 0 5.075047 6.831540 5.440801 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.047023 0.000000 3 F 5.659232 5.431837 0.000000 4 O 2.787578 4.926892 4.225653 0.000000 5 H 2.760819 4.447844 4.556761 0.964562 0.000000 6 N 6.854463 5.148875 5.403193 4.153420 4.678876 7 N 6.506609 5.189504 3.424701 4.004559 4.627106 8 N 5.341943 5.296484 3.598390 2.868137 3.625995 9 N 2.595733 7.614927 4.745721 4.191321 4.214485 10 N 9.328252 14.555388 11.564783 11.689449 11.572737 11 C 7.256503 5.074145 4.620615 4.568688 5.105390 12 C 5.614758 5.259112 4.833667 3.009959 3.677652 13 C 4.290114 5.763390 2.963260 2.344336 3.189012 14 C 3.325088 4.902429 2.839231 1.409683 1.948174 15 C 4.512385 3.610746 2.359813 2.456451 2.515408 16 C 5.013615 2.341882 3.626453 2.774666 2.483389 17 C 6.300805 1.342844 4.090531 4.157444 3.813763 18 C 7.036861 2.367991 3.630237 5.046546 4.813801 19 C 6.680667 3.600317 2.371264 4.850268 4.806330 20 C 5.529207 4.075018 1.364649 3.751645 3.867736 21 C 2.809330 5.807575 2.868371 2.389987 2.671955 22 C 1.769695 6.641097 4.181726 2.858347 2.949328 23 C 1.690036 8.364499 6.601798 4.428261 4.330805 24 C 2.555297 8.506079 6.069468 4.887169 4.829867 25 C 3.984839 9.725160 7.068323 6.342472 6.261423 26 C 4.674130 10.800622 8.418572 7.288853 7.176699 27 C 6.048687 11.970476 9.429224 8.624378 8.504132 28 C 6.750376 12.173072 9.283129 9.111431 9.006728 29 C 6.299854 11.235972 8.081366 8.380403 8.302984 30 C 4.993942 9.984445 6.883407 7.000204 6.938619 31 C 8.172926 13.478851 10.524964 10.534102 10.422067 32 H 8.281853 5.309839 5.161195 5.578111 6.049313 33 H 5.085719 5.648835 5.461391 2.696888 3.361824 34 H 4.721094 2.551155 4.517264 2.426067 1.986652 35 H 8.016320 2.593569 4.534795 6.083790 5.787456 36 H 3.753032 6.102836 2.208914 3.368160 3.633381 37 H 2.421041 9.124144 7.665295 5.199461 5.056809 38 H 4.383921 10.837653 8.799328 7.131944 7.008848 39 H 6.734766 12.826127 10.452060 9.407376 9.272398 40 H 7.131369 11.589215 8.213093 9.008847 8.943853 41 H 4.942049 9.312534 5.944169 6.566369 6.536604 42 H 4.923091 6.214478 2.327474 3.293089 4.054654 43 H 3.968281 6.627455 3.891370 2.490091 3.436625 6 7 8 9 10 6 N 0.000000 7 N 2.259054 0.000000 8 N 2.184274 1.351396 0.000000 9 N 7.974344 6.879004 6.040244 0.000000 10 N 15.541748 14.286176 13.536698 7.584321 0.000000 11 C 1.357515 1.316784 2.076761 7.940082 15.440336 12 C 1.315768 2.205704 1.345660 6.810169 14.351577 13 C 3.584017 2.421750 1.437811 4.703410 12.133300 14 C 4.255140 3.338871 2.455287 3.765420 11.340077 15 C 4.238843 3.165446 2.849642 4.617020 12.004469 16 C 4.108062 3.689379 3.427658 5.548226 12.853362 17 C 4.707684 4.247311 4.376258 6.592852 13.643045 18 C 5.415826 4.435818 4.862316 6.832614 13.613194 19 C 5.459298 3.962029 4.428141 6.114250 12.849405 20 C 4.904547 3.285587 3.448940 5.019276 12.063683 21 C 5.695801 4.534775 3.753661 2.374231 9.904416 22 C 6.711064 5.799129 4.862972 1.335836 8.877649 23 C 8.500312 7.969972 6.862267 2.299893 7.750465 24 C 8.871140 7.989224 7.030704 1.340646 6.842194 25 C 10.288628 9.284776 8.388473 2.432667 5.374158 26 C 11.309362 10.462535 9.482131 3.708763 4.818760 27 C 12.620157 11.673300 10.743021 4.846285 3.499132 28 C 13.000187 11.836967 11.030899 5.046275 2.586868 29 C 12.128929 10.814788 10.111676 4.202727 3.503090 30 C 10.761369 9.500125 8.764167 2.821460 4.821478 31 C 14.401177 13.182355 12.409980 6.442524 1.158717 32 H 2.145585 2.092189 3.114975 8.855538 16.307234 33 H 2.144360 3.227584 2.127804 6.642558 14.104722 34 H 3.952065 4.090844 3.570529 5.754854 13.085779 35 H 6.226375 5.333102 5.869483 7.741200 14.257800 36 H 6.175055 4.658899 4.145568 2.549033 9.697500 37 H 9.241348 8.880301 7.717173 3.332175 7.687633 38 H 11.176557 10.535627 9.462361 4.063739 5.616848 39 H 13.432619 12.585170 11.604330 5.807031 3.477476 40 H 12.606432 11.145074 10.552751 4.838662 3.483965 41 H 10.140303 8.738135 8.110518 2.454712 5.639464 42 H 4.200682 2.486289 2.045107 4.782395 11.975774 43 H 4.004749 3.236577 2.078574 4.666412 11.941854 11 12 13 14 15 11 C 0.000000 12 C 2.084449 0.000000 13 C 3.453466 2.515627 0.000000 14 C 4.237691 3.203272 1.543476 0.000000 15 C 3.952140 3.586308 2.540871 1.563251 0.000000 16 C 4.042983 3.695928 3.549570 2.561529 1.394289 17 C 4.429479 4.636986 4.679281 3.828345 2.392045 18 C 4.797047 5.408784 5.066574 4.355334 2.792477 19 C 4.665500 5.283349 4.387436 3.831228 2.395154 20 C 4.234552 4.445960 3.129612 2.573358 1.390438 21 C 5.580297 4.613926 2.510556 1.468527 2.417353 22 C 6.775494 5.533598 3.598662 2.560039 3.594707 23 C 8.821710 7.250328 5.670176 4.725790 5.816195 24 C 8.984230 7.651445 5.716888 4.780715 5.730673 25 C 10.335693 9.075382 7.033493 6.143985 6.998232 26 C 11.465112 10.062040 8.149133 7.277558 8.207424 27 C 12.718839 11.379725 9.381760 8.531967 9.396997 28 C 12.955114 11.800297 9.640483 8.811607 9.544039 29 C 11.972558 10.977407 8.722823 7.906825 8.531739 30 C 10.635449 9.607191 7.385025 6.537410 7.205784 31 C 14.322471 13.206956 11.011134 10.203732 10.894940 32 H 1.077020 3.123517 4.436196 5.183889 4.688827 33 H 3.141146 1.076060 2.845618 3.322442 4.000124 34 H 4.242999 3.474544 3.778375 2.786261 2.171982 35 H 5.571047 6.356769 6.137627 5.433700 3.870499 36 H 5.826178 5.203362 2.911974 2.183846 2.662985 37 H 9.667231 7.985356 6.581411 5.669862 6.774057 38 H 11.459030 9.909536 8.186844 7.323260 8.347114 39 H 13.599091 12.174732 10.259602 9.418608 10.328399 40 H 12.341759 11.502716 9.173284 8.397569 8.899713 41 H 9.907051 9.042546 6.747814 5.922290 6.466325 42 H 3.735433 3.332573 1.083592 2.172309 2.846587 43 H 4.123318 2.791367 1.088528 2.146707 3.470685 16 17 18 19 20 16 C 0.000000 17 C 1.383219 0.000000 18 C 2.426817 1.395001 0.000000 19 C 2.766459 2.370248 1.372862 0.000000 20 C 2.396502 2.732288 2.382470 1.360229 0.000000 21 C 3.540269 4.676399 4.974464 4.246694 2.979599 22 C 4.472571 5.646759 6.064544 5.451288 4.267598 23 C 6.403282 7.595901 8.191424 7.743600 6.631493 24 C 6.511860 7.599973 7.964667 7.351812 6.274479 25 C 7.810577 8.809420 9.052586 8.381410 7.380315 26 C 8.931716 9.966647 10.302605 9.699020 8.690203 27 C 10.151201 11.123177 11.367478 10.722006 9.768642 28 C 10.384009 11.254632 11.328193 10.592862 9.719286 29 C 9.443013 10.249517 10.208997 9.404894 8.572021 30 C 8.121962 8.986093 9.014656 8.227077 7.326383 31 C 11.740884 12.563331 12.574979 11.821605 10.999840 32 H 4.681119 4.777077 4.971500 4.923919 4.757889 33 H 4.033194 5.127127 6.057114 5.986842 5.063127 34 H 1.079106 2.123202 3.389744 3.843806 3.391023 35 H 3.388375 2.139205 1.084528 2.167367 3.379733 36 H 3.944458 4.863473 4.852070 3.891982 2.678799 37 H 7.254539 8.451048 9.125052 8.749012 7.654910 38 H 8.976767 10.080037 10.554022 10.035798 8.985470 39 H 11.032275 12.028265 12.332427 11.728079 10.764105 40 H 9.855632 10.564210 10.383288 9.518230 8.774992 41 H 7.453484 8.249661 8.165512 7.306703 6.443333 42 H 4.061283 5.011767 5.103538 4.177794 2.932315 43 H 4.392408 5.618036 6.104458 5.448509 4.159952 21 22 23 24 25 21 C 0.000000 22 C 1.382815 0.000000 23 C 3.793007 2.425014 0.000000 24 C 3.527372 2.222001 1.393120 0.000000 25 C 4.798553 3.597942 2.544275 1.468270 0.000000 26 C 6.014866 4.721916 3.012383 2.501571 1.397121 27 C 7.207838 5.974510 4.393060 3.767450 2.414529 28 C 7.398575 6.315915 5.202588 4.255349 2.787293 29 C 6.453542 5.531689 4.952943 3.747506 2.414450 30 C 5.091620 4.150679 3.779815 2.472136 1.397670 31 C 8.775986 7.728012 6.605601 5.683483 4.215444 32 H 6.484204 7.728398 9.833290 9.944522 11.271529 33 H 4.653118 5.332196 6.744603 7.321117 8.770512 34 H 3.867181 4.577451 6.213422 6.551308 7.915703 35 H 5.998911 7.045038 9.116233 8.856016 9.880130 36 H 1.080509 2.085865 4.455138 3.865621 4.915600 37 H 4.835808 3.483713 1.076977 2.223969 2.928953 38 H 6.196410 4.835271 2.706560 2.735075 2.157708 39 H 8.141569 6.862250 5.047386 4.641272 3.394977 40 H 6.931296 6.170326 5.894731 4.613004 3.395204 41 H 4.457195 3.756392 4.047973 2.657647 2.139982 42 H 2.695358 3.896881 6.108506 5.917534 7.108259 43 H 2.832556 3.576344 5.317526 5.502712 6.822819 26 27 28 29 30 26 C 0.000000 27 C 1.382039 0.000000 28 C 2.404000 1.397492 0.000000 29 C 2.783016 2.421327 1.397701 0.000000 30 C 2.410509 2.783396 2.404163 1.381730 0.000000 31 C 3.708800 2.445702 1.428151 2.448106 3.710288 32 H 12.435051 13.668764 13.850560 12.821357 11.501809 33 H 9.645149 10.993911 11.532168 10.818146 9.445638 34 H 8.922766 10.198228 10.571472 9.743262 8.401719 35 H 11.126138 12.143448 12.049285 10.913375 9.775498 36 H 6.239438 7.305998 7.292253 6.200883 4.906635 37 H 2.878616 4.208479 5.251980 5.286681 4.299002 38 H 1.080675 2.125180 3.377209 3.863599 3.396198 39 H 2.141974 1.080050 2.149792 3.398615 3.863423 40 H 3.863172 3.398529 2.149811 1.080179 2.141861 41 H 3.384345 3.863104 3.387750 2.141906 1.079805 42 H 8.305054 9.452098 9.564114 8.549394 7.266580 43 H 7.824848 9.077218 9.441751 8.634781 7.309844 31 32 33 34 35 31 C 0.000000 32 H 15.201239 0.000000 33 H 12.951642 4.152203 0.000000 34 H 11.955664 4.963861 3.560576 0.000000 35 H 13.251368 5.579815 7.024298 4.254067 0.000000 36 H 8.606829 6.629598 5.416568 4.506013 5.822670 37 H 6.582660 10.696204 7.375389 6.956367 10.033259 38 H 4.568898 12.463975 9.387384 8.838663 11.407835 39 H 2.663614 14.570150 11.723628 11.011799 13.109777 40 H 2.667039 13.135879 11.431182 10.256204 11.028362 41 H 4.587004 10.725616 8.990567 7.846660 8.913283 42 H 10.885303 4.574259 3.829837 4.517555 6.137548 43 H 10.816784 5.148430 2.784056 4.424713 7.182007 36 37 38 39 40 36 H 0.000000 37 H 5.529348 0.000000 38 H 6.592140 2.210190 0.000000 39 H 8.304538 4.652914 2.449364 0.000000 40 H 6.522076 6.307522 4.943722 4.288412 0.000000 41 H 4.096032 4.776436 4.284272 4.943148 2.476087 42 H 2.678889 7.081604 8.470145 10.380561 8.887975 43 H 3.385764 6.143324 7.771691 9.893736 9.166743 41 42 43 41 H 0.000000 42 H 6.529846 0.000000 43 H 6.794865 1.780327 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3366565 0.0584634 0.0557294 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.4884505043 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.4532044016 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-47478.chk" B after Tr= 0.000595 -0.000371 0.000213 Rot= 1.000000 0.000007 -0.000002 -0.000023 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 1106. Iteration 1 A*A^-1 deviation from orthogonality is 2.97D-15 for 2051 1759. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1106. Iteration 1 A^-1*A deviation from orthogonality is 1.84D-15 for 1919 1792. Error on total polarization charges = 0.00602 SCF Done: E(RPW6B95D3) = -1756.79213800 A.U. after 7 cycles NFock= 7 Conv=0.85D-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 0.000007668 0.000000884 -0.000002512 2 9 -0.000003981 0.000001215 0.000002403 3 9 0.000002098 0.000003833 0.000002388 4 8 -0.000004158 0.000010183 -0.000003709 5 1 0.000000449 0.000000216 0.000002198 6 7 -0.000008608 -0.000000337 -0.000000508 7 7 -0.000004983 0.000000971 0.000002531 8 7 0.000000970 0.000007175 0.000001180 9 7 -0.000002609 -0.000002523 0.000000488 10 7 0.000011726 0.000002122 0.000003525 11 6 0.000006853 -0.000008722 -0.000000158 12 6 0.000003001 -0.000001501 -0.000006901 13 6 0.000003375 0.000000806 -0.000001970 14 6 0.000004981 -0.000019144 0.000008400 15 6 -0.000005509 0.000016410 -0.000007936 16 6 -0.000005050 -0.000007440 0.000002330 17 6 0.000004799 -0.000000920 -0.000002342 18 6 -0.000001014 0.000001599 -0.000002586 19 6 0.000000640 0.000001989 0.000003154 20 6 -0.000001631 -0.000005418 -0.000002850 21 6 -0.000001609 0.000004368 0.000001128 22 6 -0.000003285 0.000000639 -0.000005743 23 6 -0.000007660 -0.000001006 0.000009314 24 6 0.000005770 -0.000002538 -0.000003773 25 6 0.000001063 -0.000001573 0.000001040 26 6 -0.000002751 -0.000000437 0.000004734 27 6 0.000003075 -0.000004304 -0.000000936 28 6 0.000008577 0.000004931 0.000005606 29 6 0.000003125 -0.000001433 -0.000001867 30 6 0.000000985 0.000004631 0.000002211 31 6 -0.000016728 -0.000004653 -0.000006919 32 1 -0.000001616 -0.000000832 0.000001351 33 1 -0.000000244 0.000001404 -0.000003768 34 1 0.000000450 0.000002477 0.000000534 35 1 0.000000688 0.000001068 0.000001445 36 1 0.000001854 -0.000003130 -0.000001424 37 1 0.000000244 0.000002151 -0.000001739 38 1 -0.000001232 0.000002243 0.000000654 39 1 0.000001146 0.000000845 -0.000000144 40 1 0.000002213 -0.000000466 0.000000423 41 1 0.000000790 -0.000001244 0.000001086 42 1 -0.000002289 -0.000004649 -0.000001780 43 1 -0.000001583 0.000000111 0.000001441 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019144 RMS 0.000004612 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000018130 RMS 0.000002593 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= -3.78D-09 DEPred=-8.79D-09 R= 4.30D-01 Trust test= 4.30D-01 RLast= 1.79D-03 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 1 0 0 1 1 0 -1 1 0 Eigenvalues --- 0.00200 0.00568 0.01005 0.01105 0.01236 Eigenvalues --- 0.01268 0.01518 0.01631 0.01701 0.01836 Eigenvalues --- 0.01853 0.01888 0.02077 0.02113 0.02118 Eigenvalues --- 0.02132 0.02181 0.02189 0.02191 0.02200 Eigenvalues --- 0.02224 0.02226 0.02249 0.02258 0.02260 Eigenvalues --- 0.02266 0.02294 0.02318 0.02356 0.02485 Eigenvalues --- 0.02529 0.02554 0.02645 0.03638 0.04612 Eigenvalues --- 0.05256 0.05596 0.05794 0.06870 0.07236 Eigenvalues --- 0.08116 0.08193 0.09309 0.12661 0.13081 Eigenvalues --- 0.15712 0.15843 0.15954 0.16000 0.16001 Eigenvalues --- 0.16002 0.16006 0.16023 0.16031 0.16081 Eigenvalues --- 0.16361 0.16891 0.20032 0.22002 0.22209 Eigenvalues --- 0.22687 0.22970 0.23279 0.23642 0.23733 Eigenvalues --- 0.23953 0.24349 0.24578 0.24932 0.24948 Eigenvalues --- 0.25017 0.25123 0.25866 0.26008 0.26875 Eigenvalues --- 0.27593 0.29058 0.30196 0.33925 0.34880 Eigenvalues --- 0.34989 0.35429 0.35485 0.35680 0.35805 Eigenvalues --- 0.35867 0.35885 0.35958 0.35994 0.36189 Eigenvalues --- 0.36338 0.36461 0.36957 0.37927 0.39238 Eigenvalues --- 0.40568 0.41044 0.41632 0.42309 0.42945 Eigenvalues --- 0.44134 0.44723 0.45016 0.46100 0.46474 Eigenvalues --- 0.46722 0.47249 0.47293 0.47782 0.49207 Eigenvalues --- 0.49732 0.51049 0.52252 0.52611 0.53168 Eigenvalues --- 0.53990 0.54182 0.54999 0.56256 0.57010 Eigenvalues --- 0.61702 0.67643 1.28740 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-7.02565827D-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: 1.34669 -0.34669 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00030619 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34424 0.00000 -0.00002 -0.00000 -0.00002 3.34422 R2 3.19371 0.00001 -0.00001 0.00001 0.00000 3.19371 R3 2.53761 0.00000 0.00000 0.00000 0.00001 2.53761 R4 2.57881 0.00000 -0.00001 -0.00000 -0.00001 2.57880 R5 1.82276 -0.00000 0.00001 -0.00001 0.00000 1.82276 R6 2.66392 -0.00001 -0.00001 -0.00001 -0.00002 2.66390 R7 2.56533 -0.00000 -0.00000 -0.00000 -0.00001 2.56533 R8 2.48644 -0.00000 0.00001 -0.00000 0.00001 2.48645 R9 2.55377 -0.00000 -0.00000 -0.00000 -0.00000 2.55376 R10 2.48836 0.00000 0.00000 0.00000 0.00000 2.48837 R11 2.54293 0.00001 -0.00001 0.00000 -0.00000 2.54293 R12 2.71707 0.00000 0.00000 0.00001 0.00001 2.71708 R13 2.52436 0.00000 0.00000 0.00000 0.00000 2.52437 R14 2.53345 0.00000 -0.00000 0.00001 0.00001 2.53346 R15 2.18966 0.00000 -0.00000 0.00000 -0.00000 2.18966 R16 2.03527 -0.00000 0.00000 -0.00000 -0.00000 2.03527 R17 2.03346 -0.00000 0.00000 -0.00001 -0.00000 2.03346 R18 2.91675 0.00000 0.00000 0.00001 0.00001 2.91676 R19 2.04769 -0.00000 0.00000 -0.00001 -0.00000 2.04769 R20 2.05702 -0.00000 0.00000 -0.00000 0.00000 2.05702 R21 2.95412 0.00001 -0.00001 0.00003 0.00002 2.95413 R22 2.77511 0.00000 -0.00000 -0.00000 -0.00001 2.77511 R23 2.63482 0.00000 0.00000 0.00000 0.00000 2.63483 R24 2.62755 -0.00000 0.00000 -0.00000 0.00000 2.62755 R25 2.61391 -0.00000 -0.00000 -0.00000 -0.00000 2.61390 R26 2.03922 -0.00000 0.00000 -0.00000 0.00000 2.03922 R27 2.63617 0.00000 -0.00000 0.00001 0.00000 2.63617 R28 2.59433 0.00000 -0.00000 0.00000 -0.00000 2.59433 R29 2.04946 -0.00000 0.00000 -0.00000 0.00000 2.04946 R30 2.57046 -0.00000 0.00000 -0.00000 0.00000 2.57046 R31 2.61314 0.00000 0.00000 0.00001 0.00001 2.61315 R32 2.04187 -0.00000 0.00000 -0.00000 0.00000 2.04187 R33 2.63262 -0.00000 0.00000 -0.00000 0.00000 2.63262 R34 2.03519 -0.00000 0.00000 -0.00001 -0.00000 2.03519 R35 2.77463 0.00001 -0.00001 0.00001 0.00001 2.77463 R36 2.64018 0.00000 -0.00000 0.00001 0.00000 2.64018 R37 2.64121 0.00000 -0.00000 0.00000 0.00000 2.64121 R38 2.61168 -0.00000 0.00000 -0.00000 -0.00000 2.61167 R39 2.04218 -0.00000 0.00000 -0.00001 -0.00000 2.04218 R40 2.64088 0.00000 -0.00000 0.00000 -0.00000 2.64088 R41 2.04100 -0.00000 0.00000 -0.00000 0.00000 2.04100 R42 2.64127 0.00000 -0.00000 0.00000 -0.00000 2.64127 R43 2.69882 -0.00000 0.00001 -0.00000 0.00000 2.69882 R44 2.61109 -0.00000 0.00000 -0.00000 0.00000 2.61109 R45 2.04124 -0.00000 0.00000 -0.00000 0.00000 2.04124 R46 2.04054 -0.00000 0.00000 -0.00000 -0.00000 2.04053 A1 1.55285 0.00000 0.00000 0.00001 0.00001 1.55286 A2 1.89947 0.00000 0.00000 0.00001 0.00001 1.89947 A3 1.78829 -0.00000 0.00000 -0.00001 -0.00000 1.78828 A4 1.78391 -0.00000 0.00000 0.00000 0.00000 1.78392 A5 1.91522 -0.00000 0.00000 -0.00001 -0.00001 1.91521 A6 2.10281 -0.00000 0.00001 0.00000 0.00001 2.10282 A7 2.25649 0.00000 -0.00002 0.00000 -0.00001 2.25648 A8 1.95891 0.00000 -0.00001 0.00001 0.00000 1.95892 A9 2.01196 0.00000 -0.00000 0.00000 0.00000 2.01197 A10 2.15007 -0.00000 -0.00000 -0.00000 -0.00000 2.15007 A11 2.12113 -0.00000 0.00000 -0.00000 0.00000 2.12113 A12 1.92523 0.00000 -0.00000 0.00001 0.00001 1.92524 A13 2.21877 -0.00000 0.00000 -0.00001 -0.00001 2.21876 A14 2.13918 0.00000 0.00000 -0.00000 0.00000 2.13918 A15 1.93447 0.00001 -0.00001 0.00002 0.00001 1.93448 A16 1.87757 -0.00000 0.00001 -0.00001 0.00000 1.87757 A17 1.91908 0.00000 -0.00002 0.00002 -0.00000 1.91907 A18 1.92572 -0.00000 0.00001 -0.00001 0.00000 1.92572 A19 1.88582 -0.00000 -0.00000 -0.00001 -0.00001 1.88581 A20 1.92151 0.00000 0.00000 -0.00000 -0.00000 1.92151 A21 1.83262 0.00000 0.00000 0.00001 0.00002 1.83264 A22 1.94309 -0.00000 0.00000 -0.00001 -0.00001 1.94308 A23 1.95927 -0.00000 0.00000 0.00001 0.00001 1.95928 A24 1.91534 -0.00000 0.00001 -0.00000 0.00001 1.91535 A25 1.97048 0.00000 -0.00000 0.00000 0.00000 1.97048 A26 1.84501 0.00000 -0.00002 -0.00002 -0.00003 1.84497 A27 2.09281 -0.00001 0.00001 -0.00002 -0.00001 2.09280 A28 2.11349 0.00001 -0.00000 0.00001 0.00001 2.11350 A29 2.07284 0.00000 -0.00001 0.00001 0.00000 2.07285 A30 2.07532 -0.00000 -0.00000 -0.00000 -0.00000 2.07532 A31 2.13494 -0.00000 0.00002 -0.00000 0.00001 2.13496 A32 2.07042 0.00000 -0.00002 0.00001 -0.00001 2.07041 A33 2.06677 0.00000 -0.00000 -0.00000 -0.00001 2.06677 A34 2.08973 -0.00000 0.00000 0.00000 0.00000 2.08973 A35 2.12474 -0.00000 0.00000 -0.00000 0.00000 2.12475 A36 2.05626 0.00000 -0.00000 -0.00000 -0.00000 2.05626 A37 2.07204 0.00000 0.00000 0.00000 0.00000 2.07205 A38 2.15265 -0.00000 -0.00000 -0.00000 -0.00000 2.15265 A39 2.11736 -0.00000 -0.00000 0.00000 0.00000 2.11736 A40 2.05696 0.00000 -0.00000 0.00001 0.00001 2.05697 A41 2.11133 -0.00000 0.00000 0.00000 0.00000 2.11133 A42 2.11340 -0.00000 0.00000 -0.00001 -0.00001 2.11339 A43 2.22922 0.00000 -0.00000 0.00001 0.00001 2.22923 A44 2.04358 -0.00000 0.00001 -0.00001 -0.00000 2.04358 A45 2.01018 0.00000 -0.00001 0.00000 -0.00000 2.01017 A46 1.96629 -0.00000 0.00001 -0.00001 -0.00000 1.96629 A47 2.19194 0.00000 -0.00000 0.00001 0.00000 2.19195 A48 2.12375 0.00000 -0.00000 0.00000 -0.00000 2.12375 A49 1.94758 -0.00000 0.00000 -0.00001 -0.00000 1.94758 A50 2.10241 0.00000 -0.00001 -0.00000 -0.00001 2.10240 A51 2.23315 0.00000 0.00001 0.00001 0.00001 2.23317 A52 1.99910 -0.00000 -0.00000 -0.00000 -0.00001 1.99909 A53 2.09331 0.00000 -0.00000 0.00000 -0.00000 2.09330 A54 2.19072 -0.00000 0.00001 0.00000 0.00001 2.19073 A55 2.12242 0.00000 -0.00000 0.00001 0.00000 2.12242 A56 2.08039 -0.00000 0.00000 -0.00000 0.00000 2.08039 A57 2.08038 -0.00000 0.00000 -0.00000 -0.00000 2.08038 A58 2.10552 0.00000 -0.00000 0.00000 0.00000 2.10553 A59 2.10439 -0.00000 0.00000 0.00000 0.00000 2.10439 A60 2.07325 -0.00000 -0.00000 -0.00001 -0.00001 2.07324 A61 2.08986 -0.00000 0.00000 -0.00000 -0.00000 2.08986 A62 2.10170 0.00000 -0.00000 0.00000 0.00000 2.10170 A63 2.09162 -0.00000 0.00000 0.00000 0.00000 2.09163 A64 2.09528 -0.00000 0.00000 0.00000 0.00000 2.09528 A65 2.09238 -0.00000 0.00000 -0.00000 0.00000 2.09238 A66 2.09553 0.00000 -0.00000 0.00000 -0.00000 2.09552 A67 2.09022 0.00000 -0.00000 0.00000 0.00000 2.09022 A68 2.09117 -0.00000 0.00000 0.00000 0.00000 2.09117 A69 2.10180 -0.00000 0.00000 -0.00000 -0.00000 2.10179 A70 2.10510 0.00000 -0.00000 0.00000 0.00000 2.10511 A71 2.07569 -0.00000 0.00000 -0.00000 0.00000 2.07569 A72 2.10239 0.00000 -0.00000 -0.00000 -0.00000 2.10239 A73 3.14037 0.00000 -0.00001 0.00002 0.00001 3.14037 A74 3.14104 0.00002 -0.00014 0.00053 0.00039 3.14143 D1 -0.00336 0.00000 -0.00002 0.00011 0.00009 -0.00328 D2 3.08613 0.00000 0.00001 0.00006 0.00007 3.08620 D3 -0.00229 -0.00000 0.00003 -0.00011 -0.00009 -0.00237 D4 3.13012 -0.00000 0.00004 -0.00002 0.00001 3.13014 D5 -2.86268 -0.00000 0.00013 -0.00003 0.00010 -2.86257 D6 -0.79117 -0.00000 0.00014 -0.00002 0.00012 -0.79105 D7 1.27337 -0.00000 0.00013 -0.00004 0.00008 1.27345 D8 0.00414 -0.00000 0.00003 -0.00011 -0.00008 0.00405 D9 3.13864 0.00000 -0.00000 0.00000 0.00000 3.13864 D10 -0.01316 0.00000 -0.00003 0.00008 0.00005 -0.01311 D11 3.13014 0.00000 -0.00001 0.00004 0.00003 3.13018 D12 -0.01425 -0.00000 -0.00000 -0.00004 -0.00004 -0.01429 D13 -3.02741 -0.00000 0.00004 -0.00002 0.00002 -3.02739 D14 0.00627 0.00000 -0.00001 0.00009 0.00008 0.00634 D15 -3.12837 -0.00000 0.00001 -0.00002 -0.00001 -3.12837 D16 0.01818 -0.00000 0.00002 -0.00003 -0.00001 0.01817 D17 -3.12503 0.00000 0.00000 0.00001 0.00001 -3.12502 D18 3.01666 -0.00000 -0.00002 -0.00005 -0.00007 3.01659 D19 -0.12655 -0.00000 -0.00004 -0.00001 -0.00005 -0.12660 D20 1.74105 -0.00000 -0.00005 -0.00004 -0.00009 1.74097 D21 -0.36564 0.00000 -0.00007 -0.00003 -0.00010 -0.36573 D22 -2.45822 0.00000 -0.00007 -0.00002 -0.00009 -2.45832 D23 -1.24413 -0.00000 -0.00000 -0.00001 -0.00002 -1.24415 D24 2.93236 0.00000 -0.00002 -0.00000 -0.00003 2.93234 D25 0.83978 0.00000 -0.00002 -0.00000 -0.00002 0.83975 D26 0.00829 -0.00000 0.00001 -0.00007 -0.00006 0.00823 D27 -3.08352 -0.00000 -0.00002 -0.00003 -0.00005 -3.08357 D28 -0.01027 -0.00000 0.00001 -0.00002 -0.00000 -0.01028 D29 -3.14064 0.00000 -0.00001 0.00002 0.00001 -3.14064 D30 1.21082 0.00000 0.00000 0.00002 0.00003 1.21085 D31 -0.87927 0.00000 -0.00000 0.00003 0.00002 -0.87924 D32 -2.93245 0.00000 0.00001 0.00004 0.00005 -2.93240 D33 -2.99446 -0.00000 0.00002 0.00001 0.00004 -2.99442 D34 1.19864 0.00000 0.00002 0.00002 0.00003 1.19867 D35 -0.85454 0.00000 0.00003 0.00003 0.00007 -0.85448 D36 -0.89295 -0.00000 0.00003 -0.00000 0.00003 -0.89292 D37 -2.98304 -0.00000 0.00003 0.00000 0.00003 -2.98301 D38 1.24697 -0.00000 0.00004 0.00002 0.00006 1.24703 D39 -0.07096 0.00000 -0.00002 0.00007 0.00005 -0.07091 D40 -3.11491 -0.00000 -0.00002 0.00004 0.00002 -3.11488 D41 1.95028 0.00000 -0.00000 0.00008 0.00007 1.95036 D42 -1.09367 0.00000 -0.00001 0.00005 0.00005 -1.09362 D43 -2.20302 0.00000 -0.00001 0.00007 0.00006 -2.20296 D44 1.03621 0.00000 -0.00001 0.00005 0.00003 1.03625 D45 0.08872 0.00000 -0.00011 0.00003 -0.00008 0.08864 D46 -3.02976 0.00000 -0.00009 0.00004 -0.00006 -3.02982 D47 -1.97874 -0.00000 -0.00012 0.00001 -0.00011 -1.97885 D48 1.18596 -0.00000 -0.00010 0.00001 -0.00009 1.18588 D49 2.21038 -0.00000 -0.00012 0.00002 -0.00010 2.21027 D50 -0.90811 0.00000 -0.00010 0.00002 -0.00008 -0.90819 D51 -3.07618 0.00000 -0.00002 0.00001 -0.00002 -3.07620 D52 -0.01167 0.00000 -0.00003 -0.00000 -0.00003 -0.01170 D53 -0.02997 0.00000 -0.00002 0.00003 0.00001 -0.02996 D54 3.03455 0.00000 -0.00003 0.00002 -0.00000 3.03454 D55 0.05182 -0.00000 0.00004 -0.00002 0.00002 0.05184 D56 3.13513 -0.00000 0.00005 0.00001 0.00006 3.13519 D57 -2.99322 -0.00000 0.00004 -0.00005 -0.00001 -2.99323 D58 0.09009 -0.00000 0.00005 -0.00001 0.00003 0.09013 D59 3.13993 0.00000 -0.00002 0.00004 0.00001 3.13994 D60 -0.06865 -0.00000 -0.00001 -0.00002 -0.00004 -0.06868 D61 0.07254 0.00000 -0.00002 0.00005 0.00003 0.07256 D62 -3.13604 -0.00000 -0.00001 -0.00001 -0.00002 -3.13606 D63 -3.10254 -0.00000 0.00004 -0.00007 -0.00003 -3.10257 D64 0.10834 -0.00000 0.00004 -0.00003 0.00002 0.10836 D65 0.10690 -0.00000 0.00003 -0.00001 0.00002 0.10692 D66 -2.96540 0.00000 0.00003 0.00004 0.00007 -2.96533 D67 -0.04618 0.00000 -0.00000 0.00003 0.00003 -0.04615 D68 3.02267 -0.00000 -0.00001 -0.00002 -0.00002 3.02265 D69 3.02995 0.00000 -0.00003 0.00002 -0.00001 3.02994 D70 -0.05155 -0.00000 -0.00003 -0.00002 -0.00005 -0.05160 D71 0.09367 0.00000 -0.00002 0.00009 0.00007 0.09374 D72 -3.10442 0.00000 0.00001 0.00004 0.00006 -3.10437 D73 -3.07066 0.00000 -0.00004 0.00009 0.00005 -3.07061 D74 0.01443 0.00000 -0.00000 0.00004 0.00003 0.01447 D75 0.00764 0.00000 -0.00003 0.00010 0.00007 0.00771 D76 3.13728 0.00000 -0.00000 0.00006 0.00006 3.13734 D77 -3.12392 0.00000 -0.00004 0.00000 -0.00004 -3.12395 D78 0.00573 -0.00000 -0.00002 -0.00004 -0.00005 0.00568 D79 -3.05869 -0.00000 -0.00021 -0.00017 -0.00037 -3.05907 D80 0.08270 -0.00000 -0.00020 -0.00016 -0.00036 0.08234 D81 0.09544 -0.00000 -0.00023 -0.00013 -0.00036 0.09508 D82 -3.04635 -0.00000 -0.00023 -0.00012 -0.00035 -3.04670 D83 -3.13840 -0.00000 -0.00000 -0.00000 -0.00001 -3.13841 D84 0.01060 -0.00000 -0.00002 -0.00001 -0.00003 0.01057 D85 0.00339 -0.00000 -0.00001 -0.00001 -0.00002 0.00337 D86 -3.13079 -0.00000 -0.00003 -0.00002 -0.00004 -3.13084 D87 3.13864 0.00000 0.00000 0.00000 0.00000 3.13864 D88 -0.00179 0.00000 0.00000 0.00000 0.00000 -0.00178 D89 -0.00315 0.00000 0.00001 0.00000 0.00001 -0.00313 D90 3.13961 0.00000 0.00001 0.00001 0.00001 3.13963 D91 -0.00123 0.00000 0.00000 0.00001 0.00001 -0.00122 D92 -3.14029 -0.00000 -0.00000 -0.00000 -0.00001 -3.14029 D93 3.13308 0.00000 0.00002 0.00002 0.00004 3.13312 D94 -0.00598 0.00000 0.00002 0.00001 0.00002 -0.00595 D95 -0.00120 -0.00000 0.00000 -0.00001 -0.00001 -0.00121 D96 3.14156 -0.00000 0.00000 -0.00003 -0.00002 3.14154 D97 3.13787 0.00000 0.00001 0.00000 0.00001 3.13788 D98 -0.00256 -0.00000 0.00001 -0.00001 -0.00000 -0.00256 D99 0.00144 0.00000 -0.00001 0.00001 0.00000 0.00144 D100 -3.14099 0.00000 -0.00000 0.00000 -0.00000 -3.14099 D101 -3.14132 0.00000 -0.00000 0.00002 0.00002 -3.14130 D102 -0.00057 0.00000 -0.00000 0.00002 0.00002 -0.00056 D103 0.00075 -0.00000 -0.00000 -0.00001 -0.00001 0.00075 D104 3.14116 -0.00000 0.00000 -0.00001 -0.00001 3.14116 D105 -3.13999 0.00000 -0.00000 0.00000 -0.00000 -3.13999 D106 0.00042 0.00000 -0.00000 0.00000 -0.00000 0.00041 Item Value Threshold Converged? Maximum Force 0.000018 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.001828 0.000006 NO RMS Displacement 0.000306 0.000004 NO Predicted change in Energy=-6.965546D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.229370 5.330091 7.763343 2 9 0 -0.203397 7.356124 1.467701 3 9 0 3.055449 10.102278 4.835697 4 8 0 2.795504 5.892441 5.092380 5 1 0 1.848320 5.713836 5.055938 6 7 0 4.825270 6.249648 1.486338 7 7 0 4.794957 8.246085 2.543051 8 7 0 4.713332 7.232896 3.433585 9 7 0 1.924446 7.702791 8.770856 10 7 0 -0.167827 9.199915 15.905482 11 6 0 4.864349 7.603571 1.395756 12 6 0 4.719565 6.054808 2.783303 13 6 0 4.478170 7.502936 4.826097 14 6 0 2.992716 7.285216 5.184375 15 6 0 2.086489 8.056044 4.170294 16 6 0 1.291374 7.347412 3.270472 17 6 0 0.557514 8.048553 2.330716 18 6 0 0.529914 9.443164 2.312636 19 6 0 1.358114 10.111581 3.179845 20 6 0 2.141376 9.441588 4.067447 21 6 0 2.641747 7.810352 6.510126 22 6 0 2.259152 7.094464 7.629640 23 6 0 1.764525 5.490868 9.380220 24 6 0 1.654691 6.829152 9.751328 25 6 0 1.266339 7.316617 11.080758 26 6 0 1.072229 6.442503 12.153230 27 6 0 0.703097 6.922848 13.395421 28 6 0 0.523343 8.296076 13.582284 29 6 0 0.717971 9.178895 12.516303 30 6 0 1.086684 8.688552 11.278242 31 6 0 0.141845 8.795800 14.864608 32 1 0 4.952392 8.129565 0.460047 33 1 0 4.647564 5.110663 3.294487 34 1 0 1.280992 6.268942 3.234886 35 1 0 -0.184991 9.941936 1.667393 36 1 0 2.661468 8.883403 6.635317 37 1 0 1.583937 4.618690 9.985671 38 1 0 1.214743 5.378616 12.027966 39 1 0 0.555150 6.244027 14.222357 40 1 0 0.578528 10.239646 12.665129 41 1 0 1.239635 9.360377 10.446837 42 1 0 4.763720 8.531425 5.012750 43 1 0 5.075235 6.831607 5.440689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046863 0.000000 3 F 5.659266 5.431836 0.000000 4 O 2.787614 4.926873 4.225658 0.000000 5 H 2.760888 4.447707 4.556763 0.964565 0.000000 6 N 6.854566 5.148993 5.403076 4.153442 4.678821 7 N 6.506667 5.189601 3.424553 4.004564 4.627046 8 N 5.342054 5.296614 3.598311 2.868185 3.625999 9 N 2.595721 7.614721 4.745754 4.191336 4.214541 10 N 9.328265 14.555080 11.564770 11.689478 11.572822 11 C 7.256582 5.074294 4.620481 4.568710 5.105336 12 C 5.614899 5.259258 4.833593 3.010019 3.677660 13 C 4.290195 5.763458 2.963242 2.344348 3.189015 14 C 3.325099 4.902432 2.839252 1.409673 1.948172 15 C 4.512343 3.610745 2.359813 2.456445 2.515358 16 C 5.013512 2.341880 3.626455 2.774652 2.483273 17 C 6.300681 1.342847 4.090526 4.157427 3.813649 18 C 7.036741 2.367994 3.630233 5.046534 4.813708 19 C 6.680583 3.600319 2.371261 4.850260 4.806265 20 C 5.529177 4.075021 1.364643 3.751641 3.867703 21 C 2.809325 5.807514 2.868411 2.389985 2.671997 22 C 1.769683 6.640942 4.181764 2.858361 2.949383 23 C 1.690037 8.364202 6.601839 4.428291 4.330838 24 C 2.555293 8.505802 6.069506 4.887196 4.829918 25 C 3.984841 9.724842 7.068352 6.342499 6.261475 26 C 4.674136 10.800114 8.418635 7.288885 7.176686 27 C 6.048693 11.969961 9.429274 8.624407 8.504130 28 C 6.750383 12.172706 9.283141 9.111457 9.006781 29 C 6.299861 11.235792 8.081346 8.380427 8.303094 30 C 4.993948 9.984308 6.883389 7.000229 6.938739 31 C 8.172935 13.478464 10.524972 10.534128 10.422119 32 H 8.281910 5.309966 5.161036 5.578117 6.049233 33 H 5.085910 5.648988 5.461353 2.696983 3.361888 34 H 4.720994 2.551141 4.517274 2.426063 1.986513 35 H 8.016162 2.593576 4.534789 6.083773 5.787349 36 H 3.753023 6.102811 2.208962 3.368156 3.633429 37 H 2.421036 9.123811 7.665333 5.199484 5.056829 38 H 4.383929 10.837013 8.799427 7.131983 7.008778 39 H 6.734773 12.825499 10.452129 9.407406 9.272359 40 H 7.131376 11.589154 8.213039 9.008868 8.943999 41 H 4.942057 9.312586 5.944114 6.566394 6.536785 42 H 4.923132 6.214576 2.327469 3.293091 4.054655 43 H 3.968403 6.627497 3.891380 2.490085 3.436630 6 7 8 9 10 6 N 0.000000 7 N 2.259054 0.000000 8 N 2.184280 1.351394 0.000000 9 N 7.974372 6.878993 6.040293 0.000000 10 N 15.541776 14.286132 13.536731 7.584318 0.000000 11 C 1.357512 1.316786 2.076765 7.940086 15.440312 12 C 1.315771 2.205697 1.345659 6.810237 14.351651 13 C 3.584021 2.421761 1.437815 4.703463 12.133334 14 C 4.255130 3.338853 2.455305 3.765423 11.340072 15 C 4.238822 3.165412 2.849670 4.616948 12.004374 16 C 4.108119 3.689424 3.427757 5.548089 12.853190 17 C 4.707735 4.247356 4.376350 6.592682 13.642801 18 C 5.415846 4.435840 4.862386 6.832438 13.612915 19 C 5.459273 3.962004 4.428171 6.114115 12.849181 20 C 4.904476 3.285498 3.448921 5.019216 12.063577 21 C 5.695789 4.534739 3.753668 2.374235 9.904408 22 C 6.711098 5.799132 4.863028 1.335837 8.877652 23 C 8.500429 7.970046 6.862404 2.299892 7.750487 24 C 8.871215 7.989257 7.030801 1.340649 6.842200 25 C 10.288698 9.284799 8.388564 2.432670 5.374161 26 C 11.309513 10.462655 9.482328 3.708781 4.818761 27 C 12.620292 11.673398 10.743197 4.846299 3.499135 28 C 13.000244 11.836970 11.030976 5.046278 2.586869 29 C 12.128913 10.814698 10.111656 4.202718 3.503086 30 C 10.761351 9.500033 8.764140 2.821446 4.821476 31 C 14.401232 13.182352 12.410054 6.442527 1.158717 32 H 2.145581 2.092192 3.114979 8.855514 16.307168 33 H 2.144358 3.227577 2.127803 6.642673 14.104863 34 H 3.952176 4.090927 3.570665 5.754730 13.085629 35 H 6.226434 5.333157 5.869574 7.740974 14.257421 36 H 6.175005 4.658819 4.145528 2.549033 9.697476 37 H 9.241479 8.880385 7.717319 3.332177 7.687683 38 H 11.176785 10.535840 9.462656 4.063771 5.616845 39 H 13.432801 12.585325 11.604566 5.807051 3.477481 40 H 12.606358 11.144910 10.552656 4.838646 3.483960 41 H 10.140215 8.737952 8.110391 2.454684 5.639459 42 H 4.200700 2.486324 2.045110 4.782412 11.975752 43 H 4.004754 3.236605 2.078574 4.666523 11.941963 11 12 13 14 15 11 C 0.000000 12 C 2.084446 0.000000 13 C 3.453477 2.515623 0.000000 14 C 4.237687 3.203289 1.543482 0.000000 15 C 3.952126 3.586333 2.540894 1.563261 0.000000 16 C 4.043059 3.696032 3.549623 2.561534 1.394291 17 C 4.429558 4.637081 4.679334 3.828350 2.392043 18 C 4.797092 5.408850 5.066625 4.355344 2.792476 19 C 4.665487 5.283371 4.387473 3.831241 2.395151 20 C 4.234479 4.445937 3.129620 2.573373 1.390439 21 C 5.580277 4.613944 2.510559 1.468524 2.417330 22 C 6.775511 5.533670 3.598714 2.560044 3.594652 23 C 8.821796 7.250491 5.670302 4.725807 5.816109 24 C 8.984276 7.651565 5.716985 4.780728 5.730589 25 C 10.335728 9.075500 7.033587 6.143996 6.998136 26 C 11.465230 10.062252 8.149345 7.277594 8.207283 27 C 12.718937 11.379920 9.381950 8.531995 9.396854 28 C 12.955128 11.800405 9.640567 8.811612 9.543929 29 C 11.972496 10.977430 8.722797 7.906810 8.531676 30 C 10.635388 9.607208 7.384987 6.537395 7.205734 31 C 14.322480 13.207062 11.011217 10.203736 10.894825 32 H 1.077020 3.123514 4.436208 5.183872 4.688788 33 H 3.141141 1.076059 2.845610 3.322480 4.000176 34 H 4.243122 3.474704 3.778444 2.786274 2.171992 35 H 5.571137 6.356861 6.137686 5.433705 3.870494 36 H 5.826118 5.203338 2.911936 2.183841 2.662980 37 H 9.667329 7.985531 6.581539 5.669873 6.773963 38 H 11.459229 9.909834 8.187161 7.323322 8.346950 39 H 13.599237 12.174980 10.259856 9.418648 10.328232 40 H 12.341633 11.502676 9.173178 8.397537 8.899678 41 H 9.906916 9.042481 6.747660 5.922254 6.466331 42 H 3.735463 3.332569 1.083590 2.172314 2.846626 43 H 4.123334 2.791347 1.088528 2.146705 3.470699 16 17 18 19 20 16 C 0.000000 17 C 1.383218 0.000000 18 C 2.426819 1.395002 0.000000 19 C 2.766460 2.370246 1.372861 0.000000 20 C 2.396507 2.732288 2.382472 1.360231 0.000000 21 C 3.540222 4.676348 4.974417 4.246661 2.979594 22 C 4.472462 5.646632 6.064419 5.451196 4.267561 23 C 6.403097 7.595666 8.191193 7.743436 6.631423 24 C 6.511688 7.599752 7.964441 7.351645 6.274408 25 C 7.810386 8.809166 9.052319 8.381209 7.380225 26 C 8.931420 9.966249 10.302202 9.698737 8.690079 27 C 10.150907 11.122775 11.367062 10.721709 9.768511 28 C 10.383799 11.254342 11.327877 10.592621 9.719175 29 C 9.442907 10.249371 10.208820 9.404739 8.571946 30 C 8.121880 8.985981 9.014517 8.226951 7.326323 31 C 11.740665 12.563026 12.574644 11.821348 10.999721 32 H 4.681165 4.777124 4.971513 4.923873 4.757788 33 H 4.033315 5.127236 6.057197 5.986886 5.063136 34 H 1.079107 2.123195 3.389742 3.843807 3.391032 35 H 3.388373 2.139208 1.084528 2.167363 3.379732 36 H 3.944440 4.863455 4.852054 3.891971 2.678810 37 H 7.254337 8.450790 9.124800 8.748835 7.654833 38 H 8.976398 10.079542 10.553538 10.035474 8.985335 39 H 11.031920 12.027779 12.331933 11.727736 10.763955 40 H 9.855594 10.564158 10.383200 9.518128 8.774937 41 H 7.453517 8.249703 8.165524 7.306676 6.443319 42 H 4.061355 5.011850 5.103625 4.177868 2.932350 43 H 4.392436 5.618068 6.104497 5.448544 4.159966 21 22 23 24 25 21 C 0.000000 22 C 1.382819 0.000000 23 C 3.793016 2.425017 0.000000 24 C 3.527382 2.222009 1.393121 0.000000 25 C 4.798562 3.597950 2.544283 1.468272 0.000000 26 C 6.014900 4.721938 3.012385 2.501578 1.397123 27 C 7.207865 5.974528 4.393066 3.767456 2.414532 28 C 7.398580 6.315922 5.202601 4.255354 2.787295 29 C 6.453525 5.531687 4.952962 3.747509 2.414452 30 C 5.091600 4.150674 3.779833 2.472139 1.397670 31 C 8.775989 7.728020 6.605616 5.683488 4.215447 32 H 6.484167 7.728392 9.833347 9.944536 11.271528 33 H 4.653166 5.332310 6.744822 7.321289 8.770685 34 H 3.867143 4.577352 6.213239 6.551145 7.915525 35 H 5.998846 7.044879 9.115938 8.855725 9.879782 36 H 1.080509 2.085866 4.455142 3.865627 4.915602 37 H 4.835813 3.483713 1.076976 2.223975 2.928976 38 H 6.196470 4.835307 2.706551 2.735085 2.157710 39 H 8.141608 6.862273 5.047388 4.641278 3.394980 40 H 6.931263 6.170317 5.894752 4.613007 3.395205 41 H 4.457151 3.756378 4.047997 2.657651 2.139982 42 H 2.695338 3.896900 6.108597 5.917593 7.108315 43 H 2.832579 3.576441 5.317734 5.502884 6.822998 26 27 28 29 30 26 C 0.000000 27 C 1.382038 0.000000 28 C 2.403997 1.397492 0.000000 29 C 2.783014 2.421326 1.397700 0.000000 30 C 2.410508 2.783397 2.404163 1.381730 0.000000 31 C 3.708799 2.445703 1.428153 2.448106 3.710288 32 H 12.435126 13.668817 13.850534 12.821260 11.501718 33 H 9.645420 10.994166 11.532337 10.818230 9.445713 34 H 8.922475 10.197942 10.571279 9.743178 8.401658 35 H 11.125620 12.142909 12.048868 10.913130 9.775303 36 H 6.239474 7.306025 7.292248 6.200846 4.906594 37 H 2.878620 4.208494 5.252014 5.286726 4.299045 38 H 1.080674 2.125174 3.377204 3.863596 3.396198 39 H 2.141974 1.080051 2.149793 3.398615 3.863424 40 H 3.863170 3.398529 2.149811 1.080179 2.141861 41 H 3.384345 3.863104 3.387748 2.141905 1.079804 42 H 8.305248 9.452267 9.564157 8.549304 7.266476 43 H 7.825194 9.077537 9.441926 8.634803 7.309844 31 32 33 34 35 31 C 0.000000 32 H 15.201204 0.000000 33 H 12.951812 4.152197 0.000000 34 H 11.955463 4.963953 3.560754 0.000000 35 H 13.250922 5.579881 7.024401 4.254060 0.000000 36 H 8.606823 6.629522 5.416575 4.506002 5.822636 37 H 6.582697 10.696272 7.375621 6.956163 10.032936 38 H 4.568894 12.464128 9.387742 8.838287 11.407217 39 H 2.663616 14.570249 11.723937 11.011448 13.109137 40 H 2.667039 13.135720 11.431204 10.256190 11.028227 41 H 4.587002 10.725457 8.990559 7.846714 8.913271 42 H 10.885344 4.574297 3.829821 4.517635 6.137645 43 H 10.816961 5.148454 2.784013 4.424753 7.182053 36 37 38 39 40 36 H 0.000000 37 H 5.529351 0.000000 38 H 6.592208 2.210150 0.000000 39 H 8.304581 4.652917 2.449358 0.000000 40 H 6.522013 6.307575 4.943719 4.288412 0.000000 41 H 4.095949 4.776486 4.284275 4.943148 2.476084 42 H 2.678819 7.081699 8.470460 10.380805 8.887786 43 H 3.385746 6.143535 7.772181 9.894146 9.166659 41 42 43 41 H 0.000000 42 H 6.529597 0.000000 43 H 6.794706 1.780325 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3366471 0.0584638 0.0557305 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.4890522054 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.4538061872 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-47478.chk" B after Tr= 0.000403 -0.000249 0.000162 Rot= 1.000000 0.000005 -0.000002 -0.000016 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 3.33D-15 for 1458. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 2329 1822. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1458. Iteration 1 A^-1*A deviation from orthogonality is 1.71D-15 for 3125 3046. Error on total polarization charges = 0.00602 SCF Done: E(RPW6B95D3) = -1756.79213801 A.U. after 7 cycles NFock= 7 Conv=0.39D-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 0.000000273 -0.000003403 -0.000006402 2 9 -0.000001886 0.000002718 0.000002801 3 9 0.000004049 0.000004012 0.000003474 4 8 -0.000004628 0.000004551 -0.000004182 5 1 0.000003580 0.000000825 0.000004434 6 7 0.000001799 -0.000001856 0.000004741 7 7 0.000003498 0.000003654 0.000001846 8 7 -0.000003428 0.000004349 0.000001029 9 7 -0.000003106 -0.000002699 -0.000000079 10 7 -0.000002175 0.000000932 0.000000849 11 6 -0.000005697 -0.000005947 0.000000868 12 6 -0.000001520 -0.000003710 -0.000009452 13 6 0.000001742 -0.000000805 -0.000003076 14 6 0.000006458 -0.000013017 0.000003971 15 6 -0.000003657 0.000013758 -0.000006330 16 6 -0.000003333 -0.000005117 0.000001157 17 6 0.000000170 -0.000002737 -0.000002461 18 6 -0.000001668 0.000001765 -0.000001116 19 6 0.000003259 0.000002247 0.000001698 20 6 -0.000005997 -0.000006378 -0.000002718 21 6 -0.000001380 0.000004447 0.000003261 22 6 0.000000453 0.000003870 -0.000001640 23 6 -0.000000037 0.000000888 0.000010515 24 6 0.000000986 -0.000001973 -0.000006210 25 6 0.000000486 -0.000002495 0.000000936 26 6 -0.000000684 0.000000019 0.000003387 27 6 0.000001320 -0.000004337 -0.000001110 28 6 -0.000003771 0.000004391 0.000004159 29 6 0.000001845 -0.000001397 -0.000002664 30 6 0.000002085 0.000004515 0.000002717 31 6 0.000010476 -0.000002374 -0.000001645 32 1 -0.000001141 -0.000000306 0.000001633 33 1 -0.000001266 0.000000788 -0.000002736 34 1 0.000000688 0.000002903 0.000000243 35 1 0.000001104 0.000000609 0.000000749 36 1 0.000001133 -0.000002567 -0.000001782 37 1 0.000000437 0.000001858 -0.000001285 38 1 -0.000000727 0.000001902 0.000000580 39 1 0.000000771 0.000000939 -0.000000461 40 1 0.000001840 -0.000000619 0.000000396 41 1 0.000001055 -0.000001244 0.000000800 42 1 -0.000002055 -0.000003477 -0.000001573 43 1 -0.000001350 0.000000518 0.000000676 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013758 RMS 0.000003605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000009424 RMS 0.000001892 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= -6.11D-09 DEPred=-6.97D-09 R= 8.77D-01 Trust test= 8.77D-01 RLast= 9.61D-04 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 1 0 0 1 1 0 -1 1 0 Eigenvalues --- 0.00218 0.00569 0.00879 0.01065 0.01240 Eigenvalues --- 0.01282 0.01524 0.01631 0.01747 0.01837 Eigenvalues --- 0.01859 0.01903 0.02077 0.02118 0.02118 Eigenvalues --- 0.02139 0.02181 0.02189 0.02193 0.02200 Eigenvalues --- 0.02224 0.02226 0.02249 0.02258 0.02259 Eigenvalues --- 0.02287 0.02312 0.02337 0.02357 0.02497 Eigenvalues --- 0.02540 0.02555 0.02628 0.03614 0.05257 Eigenvalues --- 0.05493 0.05708 0.06542 0.06792 0.07236 Eigenvalues --- 0.08125 0.08227 0.09310 0.12678 0.13061 Eigenvalues --- 0.15731 0.15879 0.15936 0.15999 0.16001 Eigenvalues --- 0.16002 0.16013 0.16017 0.16049 0.16090 Eigenvalues --- 0.16396 0.17179 0.19978 0.22032 0.22136 Eigenvalues --- 0.22700 0.22950 0.23219 0.23636 0.23769 Eigenvalues --- 0.24003 0.24362 0.24678 0.24907 0.24947 Eigenvalues --- 0.25024 0.25153 0.25863 0.25986 0.26921 Eigenvalues --- 0.27935 0.29079 0.30157 0.33793 0.34851 Eigenvalues --- 0.35007 0.35428 0.35501 0.35675 0.35810 Eigenvalues --- 0.35870 0.35888 0.35957 0.36010 0.36204 Eigenvalues --- 0.36349 0.36467 0.36944 0.38190 0.39338 Eigenvalues --- 0.40404 0.41011 0.41653 0.42300 0.42947 Eigenvalues --- 0.44014 0.44887 0.45003 0.46106 0.46612 Eigenvalues --- 0.46806 0.47235 0.47293 0.47732 0.49294 Eigenvalues --- 0.49853 0.51115 0.52281 0.52568 0.53208 Eigenvalues --- 0.54194 0.54636 0.55838 0.56689 0.57414 Eigenvalues --- 0.61733 0.68319 1.28831 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-2.53882187D-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: 1.18977 -0.18977 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00010952 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34422 0.00000 -0.00000 -0.00000 -0.00001 3.34421 R2 3.19371 0.00001 0.00000 0.00001 0.00001 3.19372 R3 2.53761 -0.00000 0.00000 0.00000 0.00000 2.53762 R4 2.57880 0.00001 -0.00000 0.00000 -0.00000 2.57880 R5 1.82276 -0.00000 0.00000 0.00000 0.00000 1.82277 R6 2.66390 -0.00001 -0.00000 -0.00003 -0.00003 2.66386 R7 2.56533 -0.00000 -0.00000 -0.00000 -0.00000 2.56532 R8 2.48645 -0.00001 0.00000 -0.00000 -0.00000 2.48644 R9 2.55376 -0.00000 -0.00000 -0.00000 -0.00000 2.55376 R10 2.48837 0.00000 0.00000 0.00000 0.00000 2.48837 R11 2.54293 0.00001 -0.00000 0.00000 0.00000 2.54293 R12 2.71708 -0.00000 0.00000 -0.00000 -0.00000 2.71707 R13 2.52437 0.00000 0.00000 -0.00000 0.00000 2.52437 R14 2.53346 0.00000 0.00000 0.00000 0.00000 2.53346 R15 2.18966 0.00000 -0.00000 -0.00000 -0.00000 2.18966 R16 2.03527 -0.00000 -0.00000 -0.00000 -0.00000 2.03527 R17 2.03346 -0.00000 -0.00000 0.00000 -0.00000 2.03346 R18 2.91676 -0.00000 0.00000 -0.00000 0.00000 2.91676 R19 2.04769 -0.00000 -0.00000 -0.00000 -0.00000 2.04768 R20 2.05702 -0.00000 0.00000 0.00000 0.00000 2.05702 R21 2.95413 0.00001 0.00000 0.00004 0.00004 2.95418 R22 2.77511 0.00000 -0.00000 -0.00000 -0.00001 2.77510 R23 2.63483 0.00000 0.00000 0.00000 0.00000 2.63483 R24 2.62755 -0.00000 0.00000 -0.00001 -0.00001 2.62754 R25 2.61390 -0.00000 -0.00000 -0.00000 -0.00000 2.61390 R26 2.03922 -0.00000 0.00000 -0.00000 -0.00000 2.03921 R27 2.63617 0.00000 0.00000 -0.00000 -0.00000 2.63617 R28 2.59433 0.00000 -0.00000 0.00000 0.00000 2.59433 R29 2.04946 -0.00000 0.00000 -0.00000 -0.00000 2.04946 R30 2.57046 -0.00000 0.00000 0.00000 0.00000 2.57047 R31 2.61315 0.00000 0.00000 0.00001 0.00001 2.61316 R32 2.04187 -0.00000 0.00000 -0.00000 -0.00000 2.04186 R33 2.63262 -0.00000 0.00000 -0.00000 -0.00000 2.63261 R34 2.03519 -0.00000 -0.00000 -0.00000 -0.00000 2.03519 R35 2.77463 0.00000 0.00000 0.00000 0.00000 2.77464 R36 2.64018 0.00000 0.00000 0.00000 0.00000 2.64018 R37 2.64121 0.00000 0.00000 -0.00000 -0.00000 2.64121 R38 2.61167 -0.00000 -0.00000 -0.00000 -0.00000 2.61167 R39 2.04218 -0.00000 -0.00000 -0.00000 -0.00000 2.04218 R40 2.64088 0.00000 -0.00000 0.00000 0.00000 2.64088 R41 2.04100 -0.00000 0.00000 0.00000 0.00000 2.04100 R42 2.64127 0.00000 -0.00000 -0.00000 -0.00000 2.64127 R43 2.69882 -0.00000 0.00000 -0.00000 -0.00000 2.69882 R44 2.61109 -0.00000 0.00000 0.00000 0.00000 2.61109 R45 2.04124 -0.00000 0.00000 0.00000 0.00000 2.04124 R46 2.04053 -0.00000 -0.00000 0.00000 -0.00000 2.04053 A1 1.55286 -0.00000 0.00000 0.00000 0.00000 1.55286 A2 1.89947 -0.00000 0.00000 0.00000 0.00000 1.89948 A3 1.78828 -0.00000 -0.00000 0.00000 0.00000 1.78828 A4 1.78392 -0.00000 0.00000 -0.00001 -0.00001 1.78391 A5 1.91521 0.00000 -0.00000 0.00001 0.00000 1.91522 A6 2.10282 -0.00000 0.00000 -0.00000 -0.00000 2.10282 A7 2.25648 0.00000 -0.00000 -0.00000 -0.00000 2.25647 A8 1.95892 0.00000 0.00000 0.00000 0.00000 1.95892 A9 2.01197 0.00000 0.00000 0.00000 0.00000 2.01197 A10 2.15007 -0.00000 -0.00000 0.00000 0.00000 2.15007 A11 2.12113 -0.00000 0.00000 -0.00001 -0.00001 2.12113 A12 1.92524 0.00000 0.00000 -0.00000 -0.00000 1.92524 A13 2.21876 -0.00000 -0.00000 -0.00001 -0.00001 2.21875 A14 2.13918 0.00000 0.00000 0.00001 0.00001 2.13919 A15 1.93448 0.00000 0.00000 0.00000 0.00000 1.93449 A16 1.87757 -0.00000 0.00000 -0.00000 -0.00000 1.87757 A17 1.91907 0.00000 -0.00000 0.00001 0.00001 1.91908 A18 1.92572 -0.00000 0.00000 -0.00001 -0.00001 1.92571 A19 1.88581 -0.00000 -0.00000 -0.00000 -0.00000 1.88581 A20 1.92151 0.00000 -0.00000 0.00001 0.00001 1.92152 A21 1.83264 0.00000 0.00000 0.00000 0.00001 1.83264 A22 1.94308 0.00000 -0.00000 0.00000 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3.13014 0.00000 0.00000 0.00002 0.00002 3.13016 D5 -2.86257 -0.00000 0.00002 -0.00023 -0.00021 -2.86278 D6 -0.79105 -0.00000 0.00002 -0.00025 -0.00023 -0.79128 D7 1.27345 -0.00000 0.00002 -0.00024 -0.00023 1.27322 D8 0.00405 0.00000 -0.00002 0.00005 0.00003 0.00408 D9 3.13864 0.00000 0.00000 -0.00001 -0.00001 3.13864 D10 -0.01311 -0.00000 0.00001 -0.00002 -0.00001 -0.01311 D11 3.13018 -0.00000 0.00001 -0.00002 -0.00001 3.13017 D12 -0.01429 0.00000 -0.00001 0.00004 0.00003 -0.01426 D13 -3.02739 0.00000 0.00000 0.00004 0.00004 -3.02734 D14 0.00634 -0.00000 0.00001 -0.00005 -0.00004 0.00630 D15 -3.12837 -0.00000 -0.00000 -0.00000 -0.00000 -3.12837 D16 0.01817 0.00000 -0.00000 -0.00001 -0.00002 0.01815 D17 -3.12502 -0.00000 0.00000 -0.00002 -0.00001 -3.12504 D18 3.01659 0.00000 -0.00001 -0.00002 -0.00003 3.01656 D19 -0.12660 -0.00000 -0.00001 -0.00002 -0.00003 -0.12663 D20 1.74097 -0.00000 -0.00002 0.00001 -0.00000 1.74097 D21 -0.36573 0.00000 -0.00002 0.00003 0.00001 -0.36572 D22 -2.45832 0.00000 -0.00002 0.00002 0.00000 -2.45832 D23 -1.24415 -0.00000 -0.00000 0.00002 0.00001 -1.24413 D24 2.93234 0.00000 -0.00001 0.00003 0.00002 2.93236 D25 0.83975 -0.00000 -0.00000 0.00002 0.00001 0.83977 D26 0.00823 0.00000 -0.00001 0.00001 -0.00001 0.00822 D27 -3.08357 0.00000 -0.00001 0.00002 0.00001 -3.08356 D28 -0.01028 0.00000 -0.00000 0.00001 0.00001 -0.01027 D29 -3.14064 -0.00000 0.00000 -0.00000 -0.00000 -3.14064 D30 1.21085 0.00000 0.00001 -0.00001 -0.00000 1.21085 D31 -0.87924 0.00000 0.00000 0.00000 0.00001 -0.87924 D32 -2.93240 0.00000 0.00001 0.00003 0.00004 -2.93236 D33 -2.99442 0.00000 0.00001 -0.00002 -0.00001 -2.99443 D34 1.19867 -0.00000 0.00001 -0.00001 -0.00000 1.19867 D35 -0.85448 -0.00000 0.00001 0.00002 0.00003 -0.85445 D36 -0.89292 -0.00000 0.00001 -0.00001 -0.00001 -0.89292 D37 -2.98301 -0.00000 0.00001 -0.00001 -0.00000 -2.98301 D38 1.24703 -0.00000 0.00001 0.00002 0.00003 1.24705 D39 -0.07091 0.00000 0.00001 0.00005 0.00006 -0.07085 D40 -3.11488 0.00000 0.00000 0.00005 0.00006 -3.11482 D41 1.95036 -0.00000 0.00001 0.00004 0.00005 1.95041 D42 -1.09362 -0.00000 0.00001 0.00004 0.00005 -1.09357 D43 -2.20296 0.00000 0.00001 0.00003 0.00004 -2.20293 D44 1.03625 0.00000 0.00001 0.00003 0.00004 1.03628 D45 0.08864 0.00000 -0.00002 0.00001 -0.00001 0.08863 D46 -3.02982 0.00000 -0.00001 0.00002 0.00001 -3.02980 D47 -1.97885 -0.00000 -0.00002 -0.00001 -0.00003 -1.97888 D48 1.18588 -0.00000 -0.00002 0.00000 -0.00001 1.18587 D49 2.21027 0.00000 -0.00002 0.00002 -0.00000 2.21027 D50 -0.90819 0.00000 -0.00001 0.00003 0.00002 -0.90817 D51 -3.07620 0.00000 -0.00000 0.00002 0.00002 -3.07618 D52 -0.01170 0.00000 -0.00001 0.00001 0.00001 -0.01169 D53 -0.02996 0.00000 0.00000 0.00002 0.00002 -0.02994 D54 3.03454 0.00000 -0.00000 0.00001 0.00001 3.03455 D55 0.05184 -0.00000 0.00000 -0.00003 -0.00003 0.05182 D56 3.13519 -0.00000 0.00001 -0.00006 -0.00004 3.13515 D57 -2.99323 -0.00000 -0.00000 -0.00002 -0.00002 -2.99325 D58 0.09013 -0.00000 0.00001 -0.00005 -0.00004 0.09008 D59 3.13994 0.00000 0.00000 0.00001 0.00001 3.13995 D60 -0.06868 0.00000 -0.00001 0.00002 0.00001 -0.06867 D61 0.07256 0.00000 0.00000 0.00002 0.00002 0.07259 D62 -3.13606 0.00000 -0.00000 0.00003 0.00002 -3.13604 D63 -3.10257 -0.00000 -0.00001 -0.00002 -0.00002 -3.10259 D64 0.10836 -0.00000 0.00000 -0.00002 -0.00002 0.10834 D65 0.10692 -0.00000 0.00000 -0.00003 -0.00002 0.10690 D66 -2.96533 -0.00000 0.00001 -0.00003 -0.00002 -2.96536 D67 -0.04615 0.00000 0.00000 -0.00000 0.00000 -0.04615 D68 3.02265 -0.00000 -0.00000 0.00001 0.00000 3.02265 D69 3.02994 0.00000 -0.00000 0.00001 0.00001 3.02995 D70 -0.05160 0.00000 -0.00001 0.00004 0.00003 -0.05157 D71 0.09374 0.00000 0.00001 0.00006 0.00007 0.09381 D72 -3.10437 0.00000 0.00001 0.00004 0.00006 -3.10431 D73 -3.07061 0.00000 0.00001 0.00004 0.00005 -3.07056 D74 0.01447 0.00000 0.00001 0.00003 0.00003 0.01450 D75 0.00771 -0.00000 0.00001 -0.00002 -0.00001 0.00770 D76 3.13734 -0.00000 0.00001 -0.00001 0.00000 3.13734 D77 -3.12395 -0.00000 -0.00001 -0.00002 -0.00003 -3.12398 D78 0.00568 -0.00000 -0.00001 -0.00001 -0.00002 0.00566 D79 -3.05907 -0.00000 -0.00007 -0.00009 -0.00016 -3.05923 D80 0.08234 -0.00000 -0.00007 -0.00009 -0.00016 0.08218 D81 0.09508 -0.00000 -0.00007 -0.00010 -0.00017 0.09491 D82 -3.04670 -0.00000 -0.00007 -0.00010 -0.00017 -3.04687 D83 -3.13841 -0.00000 -0.00000 -0.00000 -0.00000 -3.13841 D84 0.01057 -0.00000 -0.00001 -0.00001 -0.00002 0.01055 D85 0.00337 0.00000 -0.00000 -0.00000 -0.00000 0.00337 D86 -3.13084 -0.00000 -0.00001 -0.00001 -0.00002 -3.13085 D87 3.13864 -0.00000 0.00000 0.00000 0.00000 3.13864 D88 -0.00178 0.00000 0.00000 0.00000 0.00000 -0.00178 D89 -0.00313 -0.00000 0.00000 0.00000 0.00000 -0.00313 D90 3.13963 0.00000 0.00000 0.00000 0.00000 3.13963 D91 -0.00122 -0.00000 0.00000 -0.00000 0.00000 -0.00122 D92 -3.14029 -0.00000 -0.00000 -0.00000 -0.00000 -3.14030 D93 3.13312 0.00000 0.00001 0.00001 0.00001 3.13313 D94 -0.00595 0.00000 0.00000 0.00001 0.00001 -0.00594 D95 -0.00121 0.00000 -0.00000 0.00000 0.00000 -0.00121 D96 3.14154 0.00000 -0.00000 0.00001 0.00000 3.14154 D97 3.13788 0.00000 0.00000 0.00000 0.00001 3.13789 D98 -0.00256 0.00000 -0.00000 0.00001 0.00001 -0.00255 D99 0.00144 -0.00000 0.00000 -0.00000 -0.00000 0.00144 D100 -3.14099 -0.00000 -0.00000 -0.00000 -0.00000 -3.14100 D101 -3.14130 -0.00000 0.00000 -0.00001 -0.00000 -3.14131 D102 -0.00056 -0.00000 0.00000 -0.00000 -0.00000 -0.00056 D103 0.00075 0.00000 -0.00000 0.00000 0.00000 0.00075 D104 3.14116 0.00000 -0.00000 0.00000 0.00000 3.14116 D105 -3.13999 -0.00000 -0.00000 -0.00000 -0.00000 -3.14000 D106 0.00041 -0.00000 -0.00000 -0.00000 -0.00000 0.00041 Item Value Threshold Converged? Maximum Force 0.000009 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000592 0.000006 NO RMS Displacement 0.000110 0.000004 NO Predicted change in Energy=-2.756289D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.229527 5.330077 7.763386 2 9 0 -0.203498 7.356081 1.467824 3 9 0 3.055513 10.102272 4.835648 4 8 0 2.795558 5.892431 5.092368 5 1 0 1.848368 5.713804 5.056140 6 7 0 4.825186 6.249724 1.486274 7 7 0 4.794915 8.246140 2.543032 8 7 0 4.713330 7.232930 3.433545 9 7 0 1.924471 7.702772 8.770859 10 7 0 -0.167995 9.199955 15.905415 11 6 0 4.864230 7.603647 1.395719 12 6 0 4.719549 6.054854 2.783238 13 6 0 4.478200 7.502936 4.826067 14 6 0 2.992760 7.285188 5.184385 15 6 0 2.086502 8.056039 4.170313 16 6 0 1.291338 7.347387 3.270546 17 6 0 0.557474 8.048515 2.330784 18 6 0 0.529928 9.443126 2.312639 19 6 0 1.358165 10.111549 3.179808 20 6 0 2.141418 9.441573 4.067433 21 6 0 2.641811 7.810333 6.510134 22 6 0 2.259220 7.094446 7.629656 23 6 0 1.764652 5.490851 9.380262 24 6 0 1.654741 6.829133 9.751341 25 6 0 1.266349 7.316606 11.080759 26 6 0 1.072076 6.442490 12.153202 27 6 0 0.702911 6.922845 13.395379 28 6 0 0.523285 8.296088 13.582260 29 6 0 0.718071 9.178907 12.516309 30 6 0 1.086817 8.688554 11.278262 31 6 0 0.141757 8.795825 14.864570 32 1 0 4.952223 8.129664 0.460018 33 1 0 4.647586 5.110693 3.294399 34 1 0 1.280935 6.268918 3.235005 35 1 0 -0.184964 9.941899 1.667384 36 1 0 2.661523 8.883384 6.635310 37 1 0 1.584122 4.618669 9.985724 38 1 0 1.214475 5.378591 12.027922 39 1 0 0.554837 6.244023 14.222291 40 1 0 0.578727 10.239670 12.665149 41 1 0 1.239890 9.360381 10.446880 42 1 0 4.763730 8.531427 5.012728 43 1 0 5.075290 6.831604 5.440634 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046873 0.000000 3 F 5.659307 5.431847 0.000000 4 O 2.787646 4.926858 4.225666 0.000000 5 H 2.760744 4.447836 4.556805 0.964567 0.000000 6 N 6.854585 5.148984 5.402979 4.153428 4.678953 7 N 6.506669 5.189645 3.424447 4.004559 4.627157 8 N 5.342065 5.296643 3.598246 2.868185 3.626095 9 N 2.595716 7.614642 4.745814 4.191351 4.214370 10 N 9.328274 14.554902 11.564813 11.689497 11.572628 11 C 7.256581 5.074284 4.620357 4.568685 5.105450 12 C 5.614925 5.259268 4.833529 3.010018 3.677782 13 C 4.290185 5.763477 2.963221 2.344339 3.189034 14 C 3.325091 4.902440 2.839282 1.409655 1.948159 15 C 4.512372 3.610746 2.359815 2.456451 2.515445 16 C 5.013517 2.341884 3.626465 2.774637 2.483389 17 C 6.300701 1.342849 4.090534 4.157411 3.813771 18 C 7.036793 2.367991 3.630238 5.046524 4.813826 19 C 6.680640 3.600317 2.371263 4.850252 4.806358 20 C 5.529217 4.075031 1.364642 3.751640 3.867775 21 C 2.809322 5.807497 2.868456 2.389989 2.671906 22 C 1.769680 6.640904 4.181815 2.858378 2.949229 23 C 1.690043 8.364172 6.601897 4.428325 4.330675 24 C 2.555291 8.505726 6.069566 4.887218 4.829737 25 C 3.984843 9.724738 7.068412 6.342521 6.261290 26 C 4.674146 10.799956 8.418706 7.288918 7.176482 27 C 6.048703 11.969789 9.429341 8.624436 8.503925 28 C 6.750391 12.172568 9.283195 9.111480 9.006595 29 C 6.299863 11.235703 8.081385 8.380440 8.302929 30 C 4.993948 9.984243 6.883432 7.000242 6.938580 31 C 8.172944 13.478312 10.525021 10.534149 10.421932 32 H 8.281905 5.309950 5.160894 5.578090 6.049350 33 H 5.085960 5.648996 5.461320 2.697001 3.362008 34 H 4.720962 2.551156 4.517277 2.426030 1.986621 35 H 8.016228 2.593573 4.534789 6.083767 5.787477 36 H 3.753022 6.102780 2.209004 3.368151 3.633351 37 H 2.421040 9.123795 7.665388 5.199517 5.056673 38 H 4.383942 10.836826 8.799511 7.132024 7.008561 39 H 6.734786 12.825294 10.452202 9.407440 9.272145 40 H 7.131376 11.589092 8.213064 9.008875 8.943850 41 H 4.942052 9.312575 5.944142 6.566398 6.536654 42 H 4.923103 6.214591 2.327427 3.293075 4.054653 43 H 3.968391 6.627512 3.891372 2.490084 3.436618 6 7 8 9 10 6 N 0.000000 7 N 2.259056 0.000000 8 N 2.184278 1.351393 0.000000 9 N 7.974377 6.878992 6.040316 0.000000 10 N 15.541793 14.286130 13.536767 7.584316 0.000000 11 C 1.357510 1.316787 2.076761 7.940070 15.440297 12 C 1.315770 2.205701 1.345661 6.810265 14.351699 13 C 3.584015 2.421758 1.437814 4.703493 12.133381 14 C 4.255115 3.338853 2.455307 3.765423 11.340070 15 C 4.238777 3.165389 2.849660 4.616934 12.004329 16 C 4.108111 3.689456 3.427783 5.548026 12.853076 17 C 4.707676 4.247354 4.376345 6.592631 13.642680 18 C 5.415712 4.435761 4.862329 6.832436 13.612853 19 C 5.459120 3.961879 4.428088 6.114145 12.849173 20 C 4.904375 3.285408 3.448862 5.019235 12.063564 21 C 5.695770 4.534720 3.753663 2.374242 9.904411 22 C 6.711101 5.799128 4.863042 1.335838 8.877653 23 C 8.500459 7.970058 6.862433 2.299893 7.750497 24 C 8.871233 7.989263 7.030829 1.340650 6.842206 25 C 10.288717 9.284804 8.388597 2.432670 5.374165 26 C 11.309569 10.462698 9.482402 3.708791 4.818764 27 C 12.620342 11.673433 10.743265 4.846305 3.499141 28 C 13.000264 11.836971 11.031011 5.046279 2.586869 29 C 12.128899 10.814665 10.111653 4.202710 3.503083 30 C 10.761335 9.499998 8.764133 2.821436 4.821475 31 C 14.401249 13.182350 12.410087 6.442527 1.158717 32 H 2.145580 2.092190 3.114974 8.855484 16.307128 33 H 2.144353 3.227583 2.127810 6.642729 14.104950 34 H 3.952233 4.091001 3.570724 5.754629 13.085475 35 H 6.226280 5.333063 5.869508 7.740980 14.257359 36 H 6.174964 4.658775 4.145505 2.549051 9.697485 37 H 9.241509 8.880394 7.717341 3.332180 7.687707 38 H 11.176872 10.535916 9.462763 4.063787 5.616849 39 H 13.432872 12.585382 11.604656 5.807061 3.477489 40 H 12.606321 11.144849 10.552627 4.838633 3.483952 41 H 10.140168 8.737881 8.110346 2.454662 5.639457 42 H 4.200694 2.486315 2.045105 4.782427 11.975786 43 H 4.004760 3.236606 2.078578 4.666583 11.942058 11 12 13 14 15 11 C 0.000000 12 C 2.084444 0.000000 13 C 3.453470 2.515620 0.000000 14 C 4.237666 3.203284 1.543482 0.000000 15 C 3.952064 3.586316 2.540897 1.563284 0.000000 16 C 4.043044 3.696044 3.549638 2.561539 1.394293 17 C 4.429493 4.637054 4.679336 3.828358 2.392039 18 C 4.796937 5.408768 5.066607 4.355360 2.792468 19 C 4.665302 5.283271 4.387443 3.831260 2.395140 20 C 4.234352 4.445873 3.129599 2.573395 1.390434 21 C 5.580243 4.613942 2.510557 1.468521 2.417334 22 C 6.775495 5.533691 3.598728 2.560041 3.594655 23 C 8.821804 7.250534 5.670319 4.725810 5.816128 24 C 8.984270 7.651602 5.717014 4.780728 5.730584 25 C 10.335722 9.075542 7.033624 6.143997 6.998119 26 C 11.465259 10.062333 8.149425 7.277608 8.207260 27 C 12.718958 11.379996 9.382026 8.532005 9.396823 28 C 12.955118 11.800451 9.640610 8.811614 9.543900 29 C 11.972452 10.977441 8.722802 7.906800 8.531652 30 C 10.635344 9.607214 7.384984 6.537384 7.205719 31 C 14.322465 13.207108 11.011260 10.203736 10.894791 32 H 1.077020 3.123512 4.436200 5.183848 4.688717 33 H 3.141137 1.076059 2.845616 3.322488 4.000180 34 H 4.243169 3.474764 3.778463 2.786257 2.171989 35 H 5.570959 6.356768 6.137664 5.433722 3.870488 36 H 5.826059 5.203318 2.911926 2.183835 2.662961 37 H 9.667336 7.985570 6.581545 5.669871 6.773987 38 H 11.459290 9.909947 8.187274 7.323347 8.346927 39 H 13.599280 12.175079 10.259954 9.418664 10.328198 40 H 12.341564 11.502663 9.173156 8.397520 8.899655 41 H 9.906840 9.042453 6.747614 5.922232 6.466325 42 H 3.735456 3.332565 1.083588 2.172306 2.846613 43 H 4.123341 2.791352 1.088529 2.146703 3.470708 16 17 18 19 20 16 C 0.000000 17 C 1.383217 0.000000 18 C 2.426819 1.395000 0.000000 19 C 2.766458 2.370244 1.372861 0.000000 20 C 2.396514 2.732296 2.382478 1.360232 0.000000 21 C 3.540201 4.676340 4.974437 4.246695 2.979618 22 C 4.472428 5.646612 6.064438 5.451235 4.267589 23 C 6.403076 7.595661 8.191233 7.743495 6.631464 24 C 6.511631 7.599707 7.964448 7.351684 6.274433 25 C 7.810313 8.809101 9.052310 8.381239 7.380242 26 C 8.931320 9.966144 10.302155 9.698744 8.690089 27 C 10.150798 11.122659 11.367007 10.721711 9.768514 28 C 10.383708 11.254252 11.327846 10.592636 9.719179 29 C 9.442840 10.249317 10.208824 9.404775 8.571955 30 C 8.121827 8.985946 9.014538 8.226999 7.326341 31 C 11.740566 12.562925 12.574603 11.821356 10.999719 32 H 4.681144 4.777046 4.971326 4.923655 4.757644 33 H 4.033333 5.127218 6.057139 5.986818 5.063101 34 H 1.079105 2.123200 3.389744 3.843803 3.391033 35 H 3.388375 2.139209 1.084528 2.167361 3.379736 36 H 3.944405 4.863433 4.852061 3.891996 2.678820 37 H 7.254325 8.450796 9.124852 8.748902 7.654878 38 H 8.976285 10.079416 10.553472 10.035471 8.985346 39 H 11.031797 12.027641 12.331856 11.727725 10.763954 40 H 9.855540 10.564124 10.383223 9.518174 8.774946 41 H 7.453493 8.249709 8.165584 7.306750 6.443345 42 H 4.061361 5.011848 5.103602 4.177829 2.932315 43 H 4.392449 5.618070 6.104483 5.448522 4.159955 21 22 23 24 25 21 C 0.000000 22 C 1.382823 0.000000 23 C 3.793025 2.425023 0.000000 24 C 3.527390 2.222011 1.393119 0.000000 25 C 4.798570 3.597952 2.544284 1.468275 0.000000 26 C 6.014921 4.721952 3.012387 2.501585 1.397124 27 C 7.207882 5.974538 4.393070 3.767463 2.414534 28 C 7.398587 6.315926 5.202609 4.255361 2.787300 29 C 6.453519 5.531682 4.952967 3.747511 2.414452 30 C 5.091593 4.150667 3.779838 2.472139 1.397670 31 C 8.775994 7.728022 6.605625 5.683495 4.215451 32 H 6.484125 7.728366 9.833346 9.944518 11.271507 33 H 4.653187 5.332356 6.744891 7.321356 8.770759 34 H 3.867093 4.577280 6.213176 6.551046 7.915410 35 H 5.998871 7.044907 9.115992 8.855743 9.879782 36 H 1.080508 2.085874 4.455157 3.865644 4.915620 37 H 4.835819 3.483717 1.076975 2.223977 2.928984 38 H 6.196502 4.835328 2.706548 2.735092 2.157710 39 H 8.141631 6.862287 5.047392 4.641286 3.394983 40 H 6.931248 6.170306 5.894759 4.613008 3.395205 41 H 4.457129 3.756361 4.048001 2.657648 2.139980 42 H 2.695318 3.896895 6.108594 5.917606 7.108337 43 H 2.832589 3.576472 5.317764 5.502940 6.823069 26 27 28 29 30 26 C 0.000000 27 C 1.382037 0.000000 28 C 2.403997 1.397492 0.000000 29 C 2.783010 2.421324 1.397700 0.000000 30 C 2.410506 2.783396 2.404165 1.381731 0.000000 31 C 3.708800 2.445705 1.428153 2.448106 3.710290 32 H 12.435137 13.668819 13.850503 12.821197 11.501657 33 H 9.645535 10.994278 11.532420 10.818276 9.445753 34 H 8.922330 10.197790 10.571146 9.743072 8.401565 35 H 11.125573 12.142852 12.048842 10.913148 9.775340 36 H 6.239506 7.306052 7.292263 6.200846 4.906593 37 H 2.878624 4.208504 5.252034 5.286746 4.299062 38 H 1.080673 2.125172 3.377203 3.863592 3.396196 39 H 2.141975 1.080051 2.149792 3.398612 3.863424 40 H 3.863166 3.398526 2.149809 1.080179 2.141861 41 H 3.384343 3.863103 3.387750 2.141906 1.079804 42 H 8.305319 9.452333 9.564185 8.549287 7.266450 43 H 7.825324 9.077664 9.442009 8.634834 7.309862 31 32 33 34 35 31 C 0.000000 32 H 15.201167 0.000000 33 H 12.951894 4.152193 0.000000 34 H 11.955324 4.963999 3.560808 0.000000 35 H 13.250885 5.579662 7.024334 4.254067 0.000000 36 H 8.606835 6.629452 5.416580 4.505944 5.822649 37 H 6.582719 10.696273 7.375685 6.956109 10.033007 38 H 4.568893 12.464171 9.387888 8.838127 11.407145 39 H 2.663616 14.570271 11.724072 11.011280 13.109053 40 H 2.667037 13.135631 11.431228 10.256099 11.028269 41 H 4.587004 10.725367 8.990564 7.846653 8.913357 42 H 10.885373 4.574288 3.829826 4.517643 6.137616 43 H 10.817046 5.148460 2.784025 4.424765 7.182035 36 37 38 39 40 36 H 0.000000 37 H 5.529364 0.000000 38 H 6.592252 2.210134 0.000000 39 H 8.304615 4.652924 2.449357 0.000000 40 H 6.522001 6.307597 4.943715 4.288409 0.000000 41 H 4.095929 4.776504 4.284272 4.943147 2.476086 42 H 2.678790 7.081685 8.470568 10.380898 8.887738 43 H 3.385753 6.143548 7.772355 9.894304 9.166657 41 42 43 41 H 0.000000 42 H 6.529519 0.000000 43 H 6.794668 1.780328 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3366459 0.0584639 0.0557306 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.4905464170 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.4553003193 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-47478.chk" B after Tr= 0.000167 -0.000081 0.000039 Rot= 1.000000 0.000001 -0.000000 -0.000006 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36393867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2402. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2015 743. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2402. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 2857 2042. Error on total polarization charges = 0.00602 SCF Done: E(RPW6B95D3) = -1756.79213801 A.U. after 6 cycles NFock= 6 Conv=0.57D-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 -0.000000360 -0.000005334 -0.000004011 2 9 -0.000000369 0.000003186 0.000003626 3 9 0.000003143 0.000003036 0.000003578 4 8 -0.000007904 -0.000002737 -0.000002639 5 1 0.000005048 0.000000732 0.000002234 6 7 -0.000000534 -0.000002702 0.000003241 7 7 -0.000001970 0.000001317 0.000000063 8 7 -0.000001251 0.000001295 0.000003090 9 7 -0.000002120 -0.000002364 -0.000002324 10 7 -0.000000085 0.000000875 0.000001750 11 6 0.000000228 -0.000002672 0.000000102 12 6 -0.000002180 -0.000002027 -0.000009121 13 6 0.000001747 -0.000001235 -0.000002044 14 6 0.000006916 -0.000000463 0.000000121 15 6 -0.000002776 0.000005347 -0.000002569 16 6 -0.000002202 -0.000001621 0.000001349 17 6 -0.000001312 -0.000004871 -0.000004357 18 6 -0.000001080 0.000004071 0.000000285 19 6 0.000003417 0.000000736 0.000002272 20 6 -0.000005622 -0.000002822 -0.000004366 21 6 -0.000002474 0.000002390 0.000003579 22 6 0.000000562 0.000006321 0.000000077 23 6 0.000000583 0.000001536 0.000007093 24 6 0.000000740 -0.000002258 -0.000003927 25 6 0.000000700 -0.000002451 0.000001101 26 6 -0.000000488 -0.000000588 0.000002021 27 6 0.000001342 -0.000003779 -0.000000342 28 6 -0.000001662 0.000003564 0.000004247 29 6 0.000001993 -0.000000166 -0.000002680 30 6 0.000001596 0.000004412 0.000002727 31 6 0.000006360 -0.000002214 -0.000003287 32 1 -0.000001242 -0.000000552 0.000001281 33 1 -0.000001513 0.000001236 -0.000001712 34 1 0.000000247 0.000001976 0.000000764 35 1 0.000000692 0.000000370 0.000000821 36 1 0.000000748 -0.000001790 -0.000001434 37 1 0.000000221 0.000001414 -0.000001040 38 1 -0.000000751 0.000001675 0.000000707 39 1 0.000000915 0.000000735 -0.000000750 40 1 0.000001955 -0.000000692 0.000000245 41 1 0.000000946 -0.000000998 0.000000964 42 1 -0.000000918 -0.000002911 -0.000000878 43 1 -0.000001282 0.000001022 0.000000142 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009121 RMS 0.000002726 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000006026 RMS 0.000001407 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= -4.11D-09 DEPred=-2.76D-09 R= 1.49D+00 Trust test= 1.49D+00 RLast= 5.67D-04 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 1 0 0 1 1 0 -1 1 0 Eigenvalues --- 0.00190 0.00569 0.00591 0.01053 0.01240 Eigenvalues --- 0.01309 0.01521 0.01634 0.01726 0.01838 Eigenvalues --- 0.01860 0.01915 0.02073 0.02104 0.02118 Eigenvalues --- 0.02123 0.02182 0.02186 0.02189 0.02218 Eigenvalues --- 0.02223 0.02226 0.02247 0.02253 0.02259 Eigenvalues --- 0.02286 0.02297 0.02354 0.02447 0.02523 Eigenvalues --- 0.02548 0.02579 0.02879 0.03661 0.05272 Eigenvalues --- 0.05546 0.05682 0.06408 0.06852 0.07282 Eigenvalues --- 0.08136 0.08281 0.09299 0.12696 0.13056 Eigenvalues --- 0.15714 0.15842 0.15974 0.15994 0.16002 Eigenvalues --- 0.16004 0.16007 0.16014 0.16084 0.16120 Eigenvalues --- 0.16362 0.17273 0.19877 0.22030 0.22504 Eigenvalues --- 0.22906 0.23077 0.23209 0.23634 0.23786 Eigenvalues --- 0.23947 0.24409 0.24791 0.24947 0.25018 Eigenvalues --- 0.25059 0.25433 0.25866 0.25928 0.26483 Eigenvalues --- 0.27966 0.29179 0.30203 0.34080 0.34707 Eigenvalues --- 0.34924 0.35428 0.35520 0.35637 0.35812 Eigenvalues --- 0.35875 0.35907 0.35959 0.36016 0.36173 Eigenvalues --- 0.36346 0.36492 0.36964 0.37572 0.38858 Eigenvalues --- 0.40873 0.41341 0.42222 0.42573 0.42945 Eigenvalues --- 0.44302 0.44983 0.45375 0.46123 0.46732 Eigenvalues --- 0.47001 0.47290 0.47329 0.47564 0.49221 Eigenvalues --- 0.49760 0.51114 0.52251 0.52571 0.53095 Eigenvalues --- 0.54195 0.54717 0.56094 0.56947 0.60417 Eigenvalues --- 0.61243 0.67675 1.28949 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-1.51479127D-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= 1.90376303D-03 Quartic linear search produced a step of 0.98301. Iteration 1 RMS(Cart)= 0.00037287 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34421 0.00000 -0.00001 0.00000 -0.00000 3.34421 R2 3.19372 0.00000 0.00001 0.00001 0.00002 3.19374 R3 2.53762 -0.00000 0.00000 -0.00000 0.00000 2.53762 R4 2.57880 0.00001 -0.00000 0.00000 -0.00000 2.57880 R5 1.82277 -0.00001 0.00000 -0.00000 0.00000 1.82277 R6 2.66386 0.00000 -0.00003 -0.00001 -0.00004 2.66382 R7 2.56532 -0.00000 -0.00000 -0.00000 -0.00001 2.56532 R8 2.48644 -0.00001 -0.00000 -0.00000 -0.00001 2.48644 R9 2.55376 -0.00000 -0.00000 -0.00000 -0.00000 2.55376 R10 2.48837 0.00000 0.00000 0.00000 0.00000 2.48837 R11 2.54293 0.00000 0.00000 0.00000 0.00001 2.54294 R12 2.71707 -0.00000 -0.00000 -0.00000 -0.00001 2.71707 R13 2.52437 -0.00000 0.00000 -0.00000 -0.00000 2.52436 R14 2.53346 0.00000 0.00000 0.00000 0.00000 2.53347 R15 2.18966 0.00000 -0.00000 0.00000 0.00000 2.18966 R16 2.03527 -0.00000 -0.00000 -0.00000 -0.00000 2.03527 R17 2.03346 -0.00000 -0.00000 -0.00000 -0.00000 2.03346 R18 2.91676 -0.00000 0.00000 -0.00000 -0.00000 2.91675 R19 2.04768 -0.00000 -0.00000 -0.00000 -0.00001 2.04768 R20 2.05702 -0.00000 0.00000 -0.00000 0.00000 2.05702 R21 2.95418 0.00000 0.00004 0.00002 0.00007 2.95425 R22 2.77510 0.00000 -0.00001 0.00000 -0.00000 2.77510 R23 2.63483 -0.00000 0.00000 0.00000 0.00000 2.63483 R24 2.62754 -0.00000 -0.00001 -0.00000 -0.00001 2.62753 R25 2.61390 0.00000 -0.00000 -0.00000 -0.00000 2.61390 R26 2.03921 -0.00000 -0.00000 -0.00000 -0.00000 2.03921 R27 2.63617 0.00000 -0.00000 0.00000 0.00000 2.63617 R28 2.59433 0.00000 0.00000 -0.00000 -0.00000 2.59433 R29 2.04946 -0.00000 -0.00000 -0.00000 -0.00000 2.04946 R30 2.57047 -0.00000 0.00000 -0.00000 0.00000 2.57047 R31 2.61316 0.00000 0.00001 0.00000 0.00001 2.61317 R32 2.04186 -0.00000 -0.00000 -0.00000 -0.00000 2.04186 R33 2.63261 -0.00000 -0.00000 -0.00000 -0.00001 2.63260 R34 2.03519 -0.00000 -0.00000 -0.00000 -0.00000 2.03519 R35 2.77464 0.00000 0.00000 0.00001 0.00001 2.77465 R36 2.64018 0.00000 0.00000 0.00000 0.00000 2.64018 R37 2.64121 0.00000 -0.00000 0.00000 0.00000 2.64122 R38 2.61167 -0.00000 -0.00000 -0.00000 -0.00000 2.61167 R39 2.04218 -0.00000 -0.00000 -0.00000 -0.00000 2.04217 R40 2.64088 0.00000 0.00000 0.00000 0.00000 2.64088 R41 2.04100 -0.00000 0.00000 -0.00000 -0.00000 2.04100 R42 2.64127 0.00000 -0.00000 -0.00000 -0.00000 2.64127 R43 2.69882 -0.00000 -0.00000 -0.00000 -0.00000 2.69881 R44 2.61109 -0.00000 0.00000 -0.00000 -0.00000 2.61109 R45 2.04124 -0.00000 0.00000 -0.00000 0.00000 2.04124 R46 2.04053 -0.00000 -0.00000 -0.00000 -0.00000 2.04053 A1 1.55286 -0.00000 0.00000 -0.00000 0.00000 1.55286 A2 1.89948 0.00000 0.00000 0.00001 0.00001 1.89949 A3 1.78828 -0.00000 0.00000 -0.00000 -0.00000 1.78828 A4 1.78391 -0.00000 -0.00000 -0.00000 -0.00001 1.78390 A5 1.91522 -0.00000 0.00000 -0.00000 0.00000 1.91522 A6 2.10282 -0.00000 -0.00000 -0.00000 -0.00000 2.10282 A7 2.25647 0.00000 -0.00000 -0.00000 -0.00001 2.25647 A8 1.95892 0.00000 0.00000 0.00000 0.00000 1.95892 A9 2.01197 0.00000 0.00000 0.00000 0.00001 2.01198 A10 2.15007 -0.00000 0.00000 0.00000 0.00000 2.15007 A11 2.12113 -0.00000 -0.00001 -0.00000 -0.00001 2.12112 A12 1.92524 0.00000 -0.00000 0.00000 0.00000 1.92524 A13 2.21875 -0.00000 -0.00001 -0.00000 -0.00001 2.21875 A14 2.13919 -0.00000 0.00001 -0.00000 0.00001 2.13920 A15 1.93449 0.00000 0.00000 -0.00000 0.00000 1.93449 A16 1.87757 -0.00000 -0.00000 0.00001 0.00000 1.87757 A17 1.91908 0.00000 0.00001 -0.00000 0.00001 1.91908 A18 1.92571 -0.00000 -0.00001 0.00001 -0.00000 1.92571 A19 1.88581 -0.00000 -0.00000 -0.00001 -0.00001 1.88580 A20 1.92152 -0.00000 0.00001 -0.00000 0.00000 1.92152 A21 1.83264 -0.00000 0.00001 -0.00000 0.00000 1.83265 A22 1.94308 0.00000 -0.00000 -0.00001 -0.00001 1.94307 A23 1.95931 -0.00000 0.00003 0.00001 0.00004 1.95935 A24 1.91533 -0.00000 -0.00002 0.00001 -0.00001 1.91532 A25 1.97048 0.00000 0.00000 0.00003 0.00003 1.97050 A26 1.84496 -0.00000 -0.00001 -0.00003 -0.00005 1.84491 A27 2.09278 -0.00000 -0.00002 -0.00002 -0.00004 2.09274 A28 2.11351 0.00000 0.00001 0.00001 0.00002 2.11353 A29 2.07286 0.00000 0.00001 0.00001 0.00002 2.07288 A30 2.07531 -0.00000 -0.00001 -0.00000 -0.00001 2.07530 A31 2.13495 -0.00000 -0.00000 -0.00000 -0.00000 2.13495 A32 2.07042 0.00000 0.00001 0.00000 0.00001 2.07043 A33 2.06677 0.00000 0.00000 0.00000 0.00001 2.06678 A34 2.08973 0.00000 -0.00001 -0.00000 -0.00001 2.08972 A35 2.12475 -0.00000 0.00000 -0.00000 0.00000 2.12475 A36 2.05626 0.00000 -0.00000 0.00000 -0.00000 2.05626 A37 2.07205 -0.00000 0.00000 -0.00000 0.00000 2.07205 A38 2.15264 0.00000 -0.00000 -0.00000 -0.00000 2.15264 A39 2.11737 -0.00000 0.00001 0.00000 0.00001 2.11738 A40 2.05698 0.00000 0.00001 0.00001 0.00002 2.05699 A41 2.11133 -0.00000 0.00000 -0.00000 -0.00000 2.11133 A42 2.11338 0.00000 -0.00001 -0.00001 -0.00002 2.11336 A43 2.22922 -0.00000 -0.00000 -0.00000 -0.00001 2.22921 A44 2.04357 -0.00000 -0.00000 -0.00000 -0.00001 2.04357 A45 2.01018 0.00000 0.00001 0.00001 0.00002 2.01020 A46 1.96629 -0.00000 -0.00000 -0.00000 -0.00000 1.96628 A47 2.19194 -0.00000 -0.00000 -0.00000 -0.00001 2.19194 A48 2.12376 0.00000 0.00001 0.00000 0.00001 2.12377 A49 1.94757 -0.00000 -0.00001 -0.00000 -0.00001 1.94756 A50 2.10240 0.00000 -0.00000 -0.00001 -0.00001 2.10239 A51 2.23317 0.00000 0.00001 0.00001 0.00002 2.23319 A52 1.99909 0.00000 0.00000 0.00000 0.00000 1.99910 A53 2.09330 0.00000 -0.00000 -0.00001 -0.00001 2.09329 A54 2.19073 -0.00000 0.00000 0.00001 0.00001 2.19073 A55 2.12243 0.00000 0.00001 0.00001 0.00001 2.12244 A56 2.08038 -0.00000 -0.00000 -0.00000 -0.00000 2.08038 A57 2.08037 -0.00000 -0.00000 -0.00001 -0.00001 2.08036 A58 2.10553 0.00000 0.00000 0.00000 0.00001 2.10554 A59 2.10439 0.00000 -0.00000 0.00000 0.00000 2.10440 A60 2.07324 -0.00000 -0.00000 -0.00001 -0.00001 2.07323 A61 2.08986 -0.00000 0.00000 0.00000 0.00000 2.08986 A62 2.10170 0.00000 0.00000 -0.00000 0.00000 2.10170 A63 2.09162 0.00000 -0.00000 -0.00000 -0.00000 2.09162 A64 2.09528 -0.00000 -0.00000 -0.00000 -0.00001 2.09527 A65 2.09238 -0.00000 0.00000 0.00000 0.00000 2.09238 A66 2.09553 0.00000 0.00000 0.00000 0.00000 2.09553 A67 2.09022 0.00000 0.00000 0.00000 0.00001 2.09023 A68 2.09117 -0.00000 -0.00000 -0.00000 -0.00000 2.09117 A69 2.10179 -0.00000 -0.00000 -0.00000 -0.00000 2.10179 A70 2.10511 0.00000 0.00000 0.00000 0.00000 2.10511 A71 2.07569 -0.00000 -0.00000 -0.00000 -0.00001 2.07569 A72 2.10239 0.00000 0.00000 0.00000 0.00000 2.10239 A73 3.14038 0.00000 0.00001 0.00000 0.00001 3.14039 A74 3.14137 -0.00000 -0.00006 0.00004 -0.00002 3.14136 D1 -0.00327 -0.00000 0.00000 -0.00004 -0.00004 -0.00331 D2 3.08619 -0.00000 -0.00001 -0.00004 -0.00006 3.08613 D3 -0.00237 0.00000 0.00000 0.00005 0.00005 -0.00232 D4 3.13016 0.00000 0.00002 0.00006 0.00008 3.13024 D5 -2.86278 -0.00000 -0.00020 -0.00004 -0.00025 -2.86303 D6 -0.79128 -0.00000 -0.00022 -0.00004 -0.00026 -0.79154 D7 1.27322 -0.00000 -0.00022 -0.00008 -0.00030 1.27292 D8 0.00408 0.00000 0.00003 -0.00005 -0.00002 0.00406 D9 3.13864 0.00000 -0.00001 0.00003 0.00002 3.13866 D10 -0.01311 -0.00000 -0.00001 -0.00002 -0.00003 -0.01314 D11 3.13017 0.00000 -0.00001 0.00003 0.00002 3.13018 D12 -0.01426 -0.00000 0.00003 -0.00010 -0.00007 -0.01433 D13 -3.02734 -0.00000 0.00004 -0.00006 -0.00001 -3.02736 D14 0.00630 0.00000 -0.00004 0.00010 0.00006 0.00637 D15 -3.12837 0.00000 -0.00000 0.00002 0.00002 -3.12836 D16 0.01815 0.00000 -0.00002 0.00008 0.00006 0.01822 D17 -3.12504 0.00000 -0.00001 0.00004 0.00002 -3.12501 D18 3.01656 0.00000 -0.00003 0.00003 -0.00000 3.01656 D19 -0.12663 0.00000 -0.00003 -0.00001 -0.00004 -0.12667 D20 1.74097 0.00000 -0.00000 -0.00002 -0.00003 1.74094 D21 -0.36572 0.00000 0.00001 -0.00004 -0.00003 -0.36575 D22 -2.45832 0.00000 0.00000 -0.00004 -0.00003 -2.45835 D23 -1.24413 0.00000 0.00001 0.00003 0.00005 -1.24409 D24 2.93236 0.00000 0.00002 0.00002 0.00005 2.93241 D25 0.83977 0.00000 0.00001 0.00002 0.00004 0.83981 D26 0.00822 0.00000 -0.00001 0.00002 0.00001 0.00823 D27 -3.08356 0.00000 0.00001 0.00002 0.00003 -3.08353 D28 -0.01027 -0.00000 0.00001 0.00002 0.00003 -0.01024 D29 -3.14064 -0.00000 -0.00000 -0.00002 -0.00002 -3.14066 D30 1.21085 0.00000 -0.00000 -0.00001 -0.00001 1.21084 D31 -0.87924 0.00000 0.00001 -0.00000 0.00001 -0.87923 D32 -2.93236 0.00000 0.00004 0.00002 0.00006 -2.93230 D33 -2.99443 0.00000 -0.00001 0.00000 -0.00001 -2.99443 D34 1.19867 -0.00000 -0.00000 0.00001 0.00001 1.19868 D35 -0.85445 0.00000 0.00003 0.00003 0.00006 -0.85439 D36 -0.89292 -0.00000 -0.00001 -0.00000 -0.00001 -0.89293 D37 -2.98301 -0.00000 -0.00000 0.00001 0.00001 -2.98300 D38 1.24705 -0.00000 0.00003 0.00003 0.00005 1.24711 D39 -0.07085 -0.00000 0.00006 0.00003 0.00009 -0.07076 D40 -3.11482 -0.00000 0.00006 0.00003 0.00008 -3.11474 D41 1.95041 -0.00000 0.00005 0.00003 0.00008 1.95049 D42 -1.09357 -0.00000 0.00005 0.00003 0.00008 -1.09349 D43 -2.20293 0.00000 0.00004 0.00004 0.00008 -2.20285 D44 1.03628 0.00000 0.00004 0.00004 0.00008 1.03636 D45 0.08863 0.00000 -0.00001 -0.00004 -0.00005 0.08858 D46 -3.02980 0.00000 0.00001 -0.00001 0.00000 -3.02980 D47 -1.97888 0.00000 -0.00003 -0.00006 -0.00010 -1.97898 D48 1.18587 0.00000 -0.00001 -0.00004 -0.00005 1.18582 D49 2.21027 0.00000 -0.00000 -0.00007 -0.00007 2.21020 D50 -0.90817 0.00000 0.00002 -0.00004 -0.00002 -0.90819 D51 -3.07618 0.00000 0.00002 0.00002 0.00004 -3.07614 D52 -0.01169 0.00000 0.00001 -0.00001 0.00000 -0.01169 D53 -0.02994 0.00000 0.00002 0.00002 0.00004 -0.02990 D54 3.03455 0.00000 0.00001 -0.00001 0.00000 3.03456 D55 0.05182 -0.00000 -0.00002 -0.00002 -0.00005 0.05177 D56 3.13515 -0.00000 -0.00004 -0.00002 -0.00006 3.13509 D57 -2.99325 -0.00000 -0.00002 -0.00002 -0.00005 -2.99330 D58 0.09008 -0.00000 -0.00004 -0.00001 -0.00006 0.09003 D59 3.13995 0.00000 0.00001 0.00001 0.00002 3.13997 D60 -0.06867 -0.00000 0.00001 -0.00001 -0.00000 -0.06868 D61 0.07259 0.00000 0.00002 0.00003 0.00005 0.07264 D62 -3.13604 0.00000 0.00002 0.00001 0.00003 -3.13601 D63 -3.10259 -0.00000 -0.00002 -0.00002 -0.00004 -3.10263 D64 0.10834 -0.00000 -0.00002 -0.00001 -0.00003 0.10831 D65 0.10690 -0.00000 -0.00002 0.00001 -0.00002 0.10688 D66 -2.96536 -0.00000 -0.00002 0.00002 -0.00000 -2.96536 D67 -0.04615 -0.00000 0.00000 -0.00000 -0.00000 -0.04615 D68 3.02265 -0.00000 0.00000 -0.00001 -0.00001 3.02264 D69 3.02995 0.00000 0.00001 0.00002 0.00003 3.02998 D70 -0.05157 0.00000 0.00003 0.00001 0.00004 -0.05153 D71 0.09381 0.00000 0.00007 0.00008 0.00015 0.09396 D72 -3.10431 0.00000 0.00005 0.00007 0.00013 -3.10418 D73 -3.07056 0.00000 0.00005 0.00005 0.00010 -3.07046 D74 0.01450 0.00000 0.00003 0.00004 0.00008 0.01458 D75 0.00770 -0.00000 -0.00001 -0.00005 -0.00006 0.00765 D76 3.13734 -0.00000 0.00000 -0.00001 -0.00001 3.13733 D77 -3.12398 -0.00000 -0.00003 -0.00006 -0.00009 -3.12407 D78 0.00566 0.00000 -0.00002 -0.00003 -0.00004 0.00562 D79 -3.05923 -0.00000 -0.00016 -0.00046 -0.00062 -3.05985 D80 0.08218 -0.00000 -0.00016 -0.00045 -0.00061 0.08157 D81 0.09491 -0.00000 -0.00017 -0.00050 -0.00067 0.09424 D82 -3.04687 -0.00000 -0.00017 -0.00049 -0.00066 -3.04753 D83 -3.13841 -0.00000 -0.00000 -0.00001 -0.00001 -3.13842 D84 0.01055 -0.00000 -0.00001 -0.00005 -0.00006 0.01049 D85 0.00337 -0.00000 -0.00000 -0.00002 -0.00002 0.00335 D86 -3.13085 -0.00000 -0.00002 -0.00005 -0.00007 -3.13093 D87 3.13864 0.00000 0.00000 0.00001 0.00001 3.13865 D88 -0.00178 0.00000 0.00000 0.00001 0.00001 -0.00177 D89 -0.00313 0.00000 0.00000 0.00002 0.00002 -0.00311 D90 3.13963 0.00000 0.00000 0.00002 0.00002 3.13965 D91 -0.00122 -0.00000 0.00000 0.00001 0.00001 -0.00121 D92 -3.14030 -0.00000 -0.00000 -0.00001 -0.00001 -3.14030 D93 3.13313 0.00000 0.00001 0.00004 0.00006 3.13319 D94 -0.00594 0.00000 0.00001 0.00003 0.00004 -0.00590 D95 -0.00121 0.00000 0.00000 0.00000 0.00001 -0.00120 D96 3.14154 0.00000 0.00000 -0.00000 -0.00000 3.14154 D97 3.13789 0.00000 0.00001 0.00002 0.00002 3.13791 D98 -0.00255 0.00000 0.00001 0.00001 0.00002 -0.00254 D99 0.00144 -0.00000 -0.00000 -0.00001 -0.00001 0.00143 D100 -3.14100 -0.00000 -0.00000 -0.00000 -0.00000 -3.14100 D101 -3.14131 -0.00000 -0.00000 0.00000 -0.00000 -3.14131 D102 -0.00056 -0.00000 -0.00000 0.00000 0.00000 -0.00056 D103 0.00075 0.00000 0.00000 -0.00000 -0.00000 0.00074 D104 3.14116 0.00000 0.00000 -0.00000 -0.00000 3.14115 D105 -3.14000 -0.00000 -0.00000 -0.00001 -0.00001 -3.14001 D106 0.00041 -0.00000 -0.00000 -0.00001 -0.00001 0.00040 Item Value Threshold Converged? Maximum Force 0.000006 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.002301 0.000006 NO RMS Displacement 0.000373 0.000004 NO Predicted change in Energy=-3.640268D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.229896 5.330063 7.763461 2 9 0 -0.203735 7.355833 1.468161 3 9 0 3.055512 10.102306 4.835555 4 8 0 2.795777 5.892430 5.092368 5 1 0 1.848590 5.713727 5.056431 6 7 0 4.825090 6.249888 1.486140 7 7 0 4.794776 8.246287 2.542939 8 7 0 4.713349 7.233055 3.433439 9 7 0 1.924507 7.702746 8.770847 10 7 0 -0.168265 9.200039 15.905282 11 6 0 4.864073 7.603812 1.395613 12 6 0 4.719543 6.054990 2.783104 13 6 0 4.478305 7.503018 4.825981 14 6 0 2.992907 7.285174 5.184405 15 6 0 2.086516 8.056005 4.170381 16 6 0 1.291279 7.347271 3.270742 17 6 0 0.557332 8.048326 2.330992 18 6 0 0.529779 9.442936 2.312747 19 6 0 1.358073 10.111425 3.179808 20 6 0 2.141395 9.441530 4.067434 21 6 0 2.641971 7.810324 6.510153 22 6 0 2.259386 7.094430 7.629679 23 6 0 1.764979 5.490828 9.380337 24 6 0 1.654848 6.829106 9.751349 25 6 0 1.266358 7.316589 11.080740 26 6 0 1.071434 6.442441 12.153041 27 6 0 0.702204 6.922817 13.395188 28 6 0 0.523152 8.296120 13.582192 29 6 0 0.718574 9.178969 12.516382 30 6 0 1.087384 8.688594 11.278363 31 6 0 0.141558 8.795880 14.864470 32 1 0 4.951968 8.129856 0.459919 33 1 0 4.647665 5.110812 3.294244 34 1 0 1.280908 6.268802 3.235273 35 1 0 -0.185166 9.941662 1.667515 36 1 0 2.661646 8.883377 6.635304 37 1 0 1.584621 4.618635 9.985831 38 1 0 1.213328 5.378487 12.027666 39 1 0 0.553619 6.243965 14.221984 40 1 0 0.579671 10.239777 12.665311 41 1 0 1.240940 9.360445 10.447091 42 1 0 4.763784 8.531519 5.012642 43 1 0 5.075472 6.831707 5.440496 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046779 0.000000 3 F 5.659379 5.431864 0.000000 4 O 2.787689 4.926814 4.225692 0.000000 5 H 2.760544 4.447946 4.556871 0.964567 0.000000 6 N 6.854624 5.149031 5.402880 4.153405 4.679102 7 N 6.506675 5.189717 3.424315 4.004526 4.627258 8 N 5.342098 5.296706 3.598187 2.868171 3.626197 9 N 2.595711 7.614393 4.745902 4.191367 4.214125 10 N 9.328299 14.554478 11.564847 11.689522 11.572366 11 C 7.256605 5.074390 4.620235 4.568663 5.105600 12 C 5.614963 5.259271 4.833459 3.009984 3.677886 13 C 4.290205 5.763515 2.963229 2.344324 3.189055 14 C 3.325082 4.902446 2.839340 1.409633 1.948149 15 C 4.512376 3.610745 2.359821 2.456454 2.515544 16 C 5.013447 2.341887 3.626483 2.774599 2.483494 17 C 6.300646 1.342850 4.090547 4.157370 3.813885 18 C 7.036789 2.367988 3.630243 5.046497 4.813944 19 C 6.680671 3.600315 2.371262 4.850237 4.806461 20 C 5.529250 4.075043 1.364642 3.751641 3.867863 21 C 2.809321 5.807433 2.868531 2.389997 2.671794 22 C 1.769678 6.640753 4.181897 2.858403 2.949017 23 C 1.690054 8.364006 6.601988 4.428375 4.330455 24 C 2.555290 8.505467 6.069657 4.887247 4.829479 25 C 3.984851 9.724422 7.068495 6.342551 6.261028 26 C 4.674167 10.799398 8.418834 7.288962 7.176132 27 C 6.048724 11.969218 9.429450 8.624474 8.503586 28 C 6.750415 12.172191 9.283254 9.111512 9.006339 29 C 6.299875 11.235553 8.081394 8.380459 8.302753 30 C 4.993957 9.984152 6.883450 7.000262 6.938423 31 C 8.172966 13.477910 10.525066 10.534177 10.421673 32 H 8.281922 5.310078 5.160746 5.578066 6.049509 33 H 5.086018 5.648963 5.461283 2.696974 3.362088 34 H 4.720836 2.551173 4.517286 2.425961 1.986702 35 H 8.016229 2.593569 4.534786 6.083742 5.787603 36 H 3.753024 6.102717 2.209075 3.368146 3.633261 37 H 2.421041 9.123660 7.665475 5.199560 5.056470 38 H 4.383971 10.836102 8.799691 7.132085 7.008143 39 H 6.734809 12.824579 10.452335 9.407483 9.271757 40 H 7.131386 11.589090 8.213024 9.008885 8.943732 41 H 4.942053 9.312719 5.944103 6.566407 6.536590 42 H 4.923100 6.214646 2.327428 3.293053 4.054655 43 H 3.968426 6.627532 3.891402 2.490069 3.436591 6 7 8 9 10 6 N 0.000000 7 N 2.259060 0.000000 8 N 2.184279 1.351391 0.000000 9 N 7.974405 6.879006 6.040379 0.000000 10 N 15.541836 14.286135 13.536841 7.584309 0.000000 11 C 1.357507 1.316789 2.076755 7.940083 15.440301 12 C 1.315766 2.205702 1.345664 6.810315 14.351779 13 C 3.584011 2.421752 1.437811 4.703588 12.133483 14 C 4.255100 3.338835 2.455305 3.765423 11.340058 15 C 4.238750 3.165351 2.849663 4.616852 12.004198 16 C 4.108148 3.689501 3.427839 5.547837 12.852806 17 C 4.707644 4.247357 4.376360 6.592445 13.642372 18 C 5.415583 4.435669 4.862281 6.832319 13.612615 19 C 5.458956 3.961726 4.428004 6.114107 12.849048 20 C 4.904271 3.285289 3.448805 5.019214 12.063478 21 C 5.695759 4.534690 3.753667 2.374251 9.904403 22 C 6.711122 5.799129 4.863084 1.335835 8.877651 23 C 8.500518 7.970084 6.862495 2.299894 7.750522 24 C 8.871280 7.989288 7.030903 1.340652 6.842219 25 C 10.288770 9.284833 8.388680 2.432670 5.374173 26 C 11.309721 10.462848 9.482620 3.708819 4.818767 27 C 12.620477 11.673561 10.743462 4.846323 3.499147 28 C 13.000315 11.836991 11.031094 5.046278 2.586867 29 C 12.128859 10.814568 10.111611 4.202682 3.503081 30 C 10.761290 9.499896 8.764078 2.821402 4.821474 31 C 14.401294 13.182361 12.410164 6.442522 1.158717 32 H 2.145578 2.092185 3.114965 8.855477 16.307095 33 H 2.144344 3.227585 2.127817 6.642808 14.105079 34 H 3.952348 4.091093 3.570812 5.754389 13.085159 35 H 6.226136 5.332963 5.869453 7.740852 14.257080 36 H 6.174920 4.658710 4.145478 2.549080 9.697483 37 H 9.241557 8.880405 7.717381 3.332184 7.687769 38 H 11.177117 10.536181 9.463103 4.063844 5.616847 39 H 13.433065 12.585579 11.604928 5.807088 3.477497 40 H 12.606215 11.144664 10.552494 4.838590 3.483946 41 H 10.140037 8.737661 8.110162 2.454593 5.639454 42 H 4.200693 2.486313 2.045101 4.782516 11.975877 43 H 4.004764 3.236613 2.078579 4.666747 11.942259 11 12 13 14 15 11 C 0.000000 12 C 2.084435 0.000000 13 C 3.453462 2.515617 0.000000 14 C 4.237658 3.203260 1.543480 0.000000 15 C 3.952043 3.586284 2.540916 1.563320 0.000000 16 C 4.043116 3.696049 3.549670 2.561543 1.394294 17 C 4.429509 4.637003 4.679354 3.828367 2.392032 18 C 4.796835 5.408655 5.066605 4.355383 2.792457 19 C 4.665139 5.283136 4.387427 3.831291 2.395124 20 C 4.234243 4.445785 3.129595 2.573435 1.390427 21 C 5.580224 4.613935 2.510576 1.468518 2.417317 22 C 6.775504 5.533724 3.598787 2.560039 3.594614 23 C 8.821843 7.250601 5.670380 4.725815 5.816112 24 C 8.984299 7.651670 5.717108 4.780730 5.730517 25 C 10.335751 9.075621 7.033731 6.143999 6.998033 26 C 11.465390 10.062531 8.149687 7.277647 8.207121 27 C 12.719069 11.380179 9.382264 8.532032 9.396675 28 C 12.955138 11.800536 9.640719 8.811613 9.543791 29 C 11.972377 10.977418 8.722767 7.906765 8.531591 30 C 10.635267 9.607179 7.384929 6.537349 7.205681 31 C 14.322476 13.207189 11.011364 10.203729 10.894670 32 H 1.077019 3.123504 4.436190 5.183838 4.688688 33 H 3.141127 1.076059 2.845620 3.322467 4.000158 34 H 4.243310 3.474822 3.778490 2.786228 2.171987 35 H 5.570843 6.356645 6.137659 5.433746 3.870476 36 H 5.826005 5.203283 2.911922 2.183826 2.662924 37 H 9.667364 7.985620 6.581574 5.669866 6.773985 38 H 11.459519 9.910254 8.187672 7.323427 8.346765 39 H 13.599449 12.175328 10.260275 9.418709 10.328019 40 H 12.341415 11.502565 9.173020 8.397460 8.899622 41 H 9.906671 9.042312 6.747403 5.922162 6.466348 42 H 3.735452 3.332566 1.083585 2.172300 2.846626 43 H 4.123338 2.791363 1.088529 2.146694 3.470728 16 17 18 19 20 16 C 0.000000 17 C 1.383216 0.000000 18 C 2.426819 1.395001 0.000000 19 C 2.766456 2.370243 1.372860 0.000000 20 C 2.396525 2.732307 2.382485 1.360233 0.000000 21 C 3.540137 4.676297 4.974434 4.246723 2.979645 22 C 4.472303 5.646503 6.064387 5.451236 4.267597 23 C 6.402962 7.595556 8.191197 7.743517 6.631491 24 C 6.511447 7.599523 7.964339 7.351656 6.274423 25 C 7.810098 8.808874 9.052160 8.381184 7.380212 26 C 8.930973 9.965733 10.301832 9.698583 8.690017 27 C 10.150447 11.122239 11.366672 10.721538 9.768428 28 C 10.383464 11.253980 11.327648 10.592545 9.719120 29 C 9.442720 10.249221 10.208795 9.404788 8.571936 30 C 8.121743 8.985897 9.014556 8.227047 7.326346 31 C 11.740309 12.562635 12.574385 11.821248 10.999646 32 H 4.681219 4.777068 4.971208 4.923464 4.757518 33 H 4.033316 5.127150 6.057031 5.986706 5.063036 34 H 1.079102 2.123204 3.389746 3.843798 3.391036 35 H 3.388376 2.139212 1.084527 2.167357 3.379738 36 H 3.944338 4.863389 4.852057 3.892024 2.678834 37 H 7.254235 8.450720 9.124845 8.748944 7.654916 38 H 8.975851 10.078882 10.553039 10.035250 8.985261 39 H 11.031370 12.027113 12.331420 11.727491 10.763844 40 H 9.855501 10.564143 10.383305 9.518253 8.774946 41 H 7.453549 8.249852 8.165789 7.306921 6.443401 42 H 4.061398 5.011882 5.103618 4.177829 2.932313 43 H 4.392466 5.618075 6.104479 5.448515 4.159962 21 22 23 24 25 21 C 0.000000 22 C 1.382829 0.000000 23 C 3.793038 2.425033 0.000000 24 C 3.527401 2.222014 1.393114 0.000000 25 C 4.798579 3.597956 2.544288 1.468280 0.000000 26 C 6.014971 4.721983 3.012385 2.501601 1.397125 27 C 7.207918 5.974559 4.393076 3.767476 2.414538 28 C 7.398590 6.315930 5.202632 4.255375 2.787309 29 C 6.453483 5.531660 4.952992 3.747516 2.414455 30 C 5.091555 4.150644 3.779861 2.472142 1.397671 31 C 8.775991 7.728022 6.605648 5.683507 4.215458 32 H 6.484097 7.728361 9.833373 9.944527 11.271512 33 H 4.653198 5.332412 6.744985 7.321455 8.770874 34 H 3.866991 4.577104 6.213000 6.550803 7.915139 35 H 5.998871 7.044854 9.115954 8.855622 9.879613 36 H 1.080506 2.085888 4.455178 3.865671 4.915645 37 H 4.835826 3.483722 1.076974 2.223982 2.929007 38 H 6.196597 4.835389 2.706528 2.735115 2.157712 39 H 8.141685 6.862319 5.047391 4.641301 3.394986 40 H 6.931183 6.170270 5.894788 4.613009 3.395206 41 H 4.457045 3.756310 4.048027 2.657641 2.139978 42 H 2.695320 3.896937 6.108633 5.917689 7.108436 43 H 2.832629 3.576575 5.317864 5.503102 6.823256 26 27 28 29 30 26 C 0.000000 27 C 1.382035 0.000000 28 C 2.403998 1.397494 0.000000 29 C 2.783004 2.421319 1.397699 0.000000 30 C 2.410502 2.783394 2.404167 1.381730 0.000000 31 C 3.708799 2.445706 1.428150 2.448106 3.710292 32 H 12.435233 13.668893 13.850491 12.821098 11.501562 33 H 9.645774 10.994503 11.532548 10.818295 9.445755 34 H 8.921918 10.197377 10.570853 9.742909 8.401437 35 H 11.125190 12.142453 12.048612 10.913128 9.775375 36 H 6.239581 7.306110 7.292276 6.200805 4.906551 37 H 2.878617 4.208519 5.252088 5.286811 4.299123 38 H 1.080672 2.125163 3.377199 3.863585 3.396193 39 H 2.141973 1.080051 2.149791 3.398608 3.863421 40 H 3.863160 3.398522 2.149806 1.080179 2.141860 41 H 3.384338 3.863100 3.387752 2.141907 1.079804 42 H 8.305600 9.452588 9.564285 8.549212 7.266350 43 H 7.825734 9.078045 9.442210 8.634835 7.309827 31 32 33 34 35 31 C 0.000000 32 H 15.201143 0.000000 33 H 12.952022 4.152183 0.000000 34 H 11.955018 4.964151 3.560825 0.000000 35 H 13.250630 5.579523 7.024217 4.254073 0.000000 36 H 8.606840 6.629385 5.416568 4.505846 5.822648 37 H 6.582776 10.696293 7.375758 6.955956 10.033003 38 H 4.568886 12.464359 9.388237 8.837613 11.406625 39 H 2.663616 14.570398 11.724366 11.010785 13.108526 40 H 2.667037 13.135461 11.431175 10.256022 11.028389 41 H 4.587005 10.725190 8.990461 7.846666 8.913616 42 H 10.885467 4.574280 3.829832 4.517671 6.137629 43 H 10.817245 5.148455 2.784043 4.424770 7.182028 36 37 38 39 40 36 H 0.000000 37 H 5.529380 0.000000 38 H 6.592379 2.210051 0.000000 39 H 8.304697 4.652920 2.449347 0.000000 40 H 6.521919 6.307676 4.943708 4.288405 0.000000 41 H 4.095818 4.776573 4.284270 4.943144 2.476085 42 H 2.678772 7.081691 8.471004 10.381251 8.887535 43 H 3.385775 6.143598 7.772955 9.894804 9.166522 41 42 43 41 H 0.000000 42 H 6.529225 0.000000 43 H 6.794421 1.780328 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3366398 0.0584643 0.0557314 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.4934429973 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.4581968371 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-47478.chk" B after Tr= 0.000575 -0.000309 0.000167 Rot= 1.000000 0.000005 -0.000002 -0.000021 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 4.00D-15 for 2136. Iteration 1 A*A^-1 deviation from orthogonality is 1.86D-15 for 1180 652. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1463. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2895 844. Error on total polarization charges = 0.00602 SCF Done: E(RPW6B95D3) = -1756.79213802 A.U. after 7 cycles NFock= 7 Conv=0.43D-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 0.000001267 -0.000006398 0.000001318 2 9 0.000001198 0.000002926 0.000003267 3 9 0.000002882 -0.000000014 0.000003173 4 8 -0.000009344 -0.000012025 0.000000667 5 1 0.000005284 0.000001063 -0.000000225 6 7 -0.000000432 -0.000002121 0.000001838 7 7 0.000008359 -0.000001542 -0.000002479 8 7 -0.000009655 -0.000003090 0.000002787 9 7 0.000000910 -0.000002347 -0.000004222 10 7 0.000000610 0.000000469 0.000001866 11 6 -0.000006152 0.000003536 -0.000002506 12 6 0.000004318 -0.000002244 -0.000005101 13 6 -0.000001690 -0.000002721 0.000000279 14 6 0.000003677 0.000016234 -0.000003846 15 6 0.000000783 -0.000006051 0.000002938 16 6 -0.000000657 0.000003046 -0.000000605 17 6 -0.000003723 -0.000005256 -0.000004630 18 6 -0.000000356 0.000004892 0.000001520 19 6 0.000002962 0.000000118 0.000002012 20 6 -0.000004516 0.000001427 -0.000004171 21 6 -0.000002943 -0.000001915 0.000001869 22 6 -0.000000977 0.000008675 0.000001451 23 6 -0.000001147 0.000001704 -0.000000238 24 6 0.000001223 -0.000001706 0.000001095 25 6 0.000000880 -0.000001529 0.000000960 26 6 0.000000389 -0.000001464 -0.000000385 27 6 0.000000834 -0.000001788 0.000001187 28 6 -0.000000177 0.000000975 0.000002348 29 6 0.000001742 0.000001630 -0.000001898 30 6 0.000001251 0.000002726 0.000001868 31 6 0.000004667 -0.000001018 -0.000002787 32 1 -0.000001143 -0.000000781 0.000000427 33 1 -0.000001729 0.000001419 -0.000000330 34 1 -0.000000741 0.000001155 0.000001245 35 1 0.000000014 0.000000292 0.000000716 36 1 -0.000000211 -0.000000148 -0.000000868 37 1 -0.000000308 0.000000781 -0.000000781 38 1 -0.000000625 0.000001290 0.000000829 39 1 0.000000948 0.000000318 -0.000000861 40 1 0.000002020 -0.000000661 0.000000081 41 1 0.000000907 -0.000000447 0.000001144 42 1 0.000000015 -0.000000833 -0.000000368 43 1 -0.000000616 0.000001419 -0.000000583 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016234 RMS 0.000003270 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000011249 RMS 0.000001569 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= -3.88D-09 DEPred=-3.64D-09 R= 1.07D+00 Trust test= 1.07D+00 RLast= 1.45D-03 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 0 1 0 0 1 1 0 -1 1 0 Eigenvalues --- 0.00104 0.00574 0.00596 0.01046 0.01240 Eigenvalues --- 0.01333 0.01534 0.01655 0.01731 0.01837 Eigenvalues --- 0.01859 0.01894 0.02074 0.02113 0.02118 Eigenvalues --- 0.02121 0.02182 0.02187 0.02202 0.02223 Eigenvalues --- 0.02226 0.02233 0.02252 0.02254 0.02260 Eigenvalues --- 0.02293 0.02296 0.02358 0.02445 0.02518 Eigenvalues --- 0.02548 0.02589 0.03456 0.03703 0.05279 Eigenvalues --- 0.05535 0.05689 0.06440 0.06903 0.07354 Eigenvalues --- 0.08137 0.08234 0.09335 0.12676 0.13093 Eigenvalues --- 0.15738 0.15832 0.15976 0.15988 0.16003 Eigenvalues --- 0.16005 0.16006 0.16015 0.16091 0.16114 Eigenvalues --- 0.16372 0.17256 0.20056 0.22026 0.22411 Eigenvalues --- 0.22905 0.23083 0.23430 0.23645 0.23778 Eigenvalues --- 0.23935 0.24425 0.24755 0.24946 0.24990 Eigenvalues --- 0.25070 0.25551 0.25868 0.25989 0.26360 Eigenvalues --- 0.27754 0.29304 0.30202 0.34450 0.34902 Eigenvalues --- 0.34939 0.35434 0.35511 0.35691 0.35812 Eigenvalues --- 0.35875 0.35911 0.35965 0.36020 0.36166 Eigenvalues --- 0.36352 0.36544 0.36991 0.37471 0.39280 Eigenvalues --- 0.40803 0.41362 0.42261 0.42506 0.42954 Eigenvalues --- 0.44526 0.44973 0.45612 0.46139 0.46673 Eigenvalues --- 0.46923 0.47295 0.47337 0.47527 0.49218 Eigenvalues --- 0.49487 0.51223 0.52407 0.52551 0.53412 Eigenvalues --- 0.54243 0.54719 0.55859 0.56869 0.57085 Eigenvalues --- 0.61387 0.68108 1.28831 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-1.64777603D-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: 1.92962 -0.92962 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00044752 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34421 0.00001 -0.00000 0.00001 0.00000 3.34421 R2 3.19374 -0.00000 0.00002 -0.00001 0.00001 3.19375 R3 2.53762 -0.00000 0.00000 -0.00001 -0.00000 2.53761 R4 2.57880 0.00000 -0.00000 0.00000 0.00000 2.57880 R5 1.82277 -0.00001 0.00000 -0.00001 -0.00000 1.82276 R6 2.66382 0.00001 -0.00004 0.00004 -0.00000 2.66382 R7 2.56532 0.00000 -0.00001 0.00000 -0.00000 2.56532 R8 2.48644 -0.00000 -0.00001 0.00000 -0.00000 2.48643 R9 2.55376 0.00000 -0.00000 0.00000 0.00000 2.55376 R10 2.48837 -0.00000 0.00000 -0.00000 0.00000 2.48837 R11 2.54294 0.00000 0.00001 -0.00000 0.00000 2.54294 R12 2.71707 0.00000 -0.00001 0.00001 0.00000 2.71707 R13 2.52436 -0.00000 -0.00000 -0.00000 -0.00001 2.52436 R14 2.53347 0.00000 0.00000 0.00000 0.00000 2.53347 R15 2.18966 0.00000 0.00000 0.00000 0.00000 2.18966 R16 2.03527 -0.00000 -0.00000 -0.00000 -0.00000 2.03527 R17 2.03346 -0.00000 -0.00000 -0.00000 -0.00000 2.03345 R18 2.91675 -0.00000 -0.00000 -0.00000 -0.00001 2.91675 R19 2.04768 -0.00000 -0.00001 0.00000 -0.00000 2.04768 R20 2.05702 -0.00000 0.00000 -0.00000 -0.00000 2.05702 R21 2.95425 -0.00000 0.00006 -0.00005 0.00001 2.95426 R22 2.77510 0.00000 -0.00000 0.00001 0.00000 2.77510 R23 2.63483 -0.00000 0.00000 -0.00000 0.00000 2.63484 R24 2.62753 0.00000 -0.00001 0.00001 -0.00000 2.62752 R25 2.61390 0.00000 -0.00000 0.00000 -0.00000 2.61390 R26 2.03921 -0.00000 -0.00000 0.00000 -0.00000 2.03921 R27 2.63617 0.00000 0.00000 0.00001 0.00001 2.63618 R28 2.59433 0.00000 -0.00000 0.00000 -0.00000 2.59433 R29 2.04946 -0.00000 -0.00000 0.00000 -0.00000 2.04946 R30 2.57047 -0.00000 0.00000 -0.00000 -0.00000 2.57047 R31 2.61317 -0.00000 0.00001 -0.00001 0.00001 2.61317 R32 2.04186 -0.00000 -0.00000 0.00000 -0.00000 2.04186 R33 2.63260 -0.00000 -0.00001 0.00000 -0.00000 2.63260 R34 2.03519 -0.00000 -0.00000 0.00000 -0.00000 2.03518 R35 2.77465 0.00000 0.00001 -0.00000 0.00001 2.77465 R36 2.64018 0.00000 0.00000 -0.00000 0.00000 2.64019 R37 2.64122 0.00000 0.00000 0.00000 0.00000 2.64122 R38 2.61167 -0.00000 -0.00000 0.00000 -0.00000 2.61166 R39 2.04217 -0.00000 -0.00000 -0.00000 -0.00000 2.04217 R40 2.64088 0.00000 0.00000 -0.00000 0.00000 2.64088 R41 2.04100 -0.00000 -0.00000 -0.00000 -0.00000 2.04100 R42 2.64127 0.00000 -0.00000 0.00000 -0.00000 2.64127 R43 2.69881 -0.00000 -0.00000 -0.00000 -0.00000 2.69881 R44 2.61109 -0.00000 -0.00000 -0.00000 -0.00000 2.61109 R45 2.04124 -0.00000 0.00000 -0.00000 -0.00000 2.04124 R46 2.04053 -0.00000 -0.00000 -0.00000 -0.00000 2.04053 A1 1.55286 -0.00000 0.00000 -0.00000 -0.00000 1.55286 A2 1.89949 0.00000 0.00001 -0.00000 0.00001 1.89950 A3 1.78828 0.00000 -0.00000 0.00000 -0.00000 1.78828 A4 1.78390 0.00000 -0.00001 0.00001 0.00000 1.78391 A5 1.91522 -0.00000 0.00000 -0.00000 -0.00000 1.91521 A6 2.10282 -0.00000 -0.00000 0.00000 0.00000 2.10282 A7 2.25647 0.00000 -0.00001 0.00001 0.00001 2.25647 A8 1.95892 0.00000 0.00000 0.00000 0.00001 1.95893 A9 2.01198 -0.00000 0.00001 -0.00001 0.00000 2.01198 A10 2.15007 0.00000 0.00000 -0.00000 0.00000 2.15007 A11 2.12112 0.00000 -0.00001 0.00001 -0.00000 2.12111 A12 1.92524 0.00000 0.00000 0.00000 0.00000 1.92524 A13 2.21875 0.00000 -0.00001 0.00001 -0.00000 2.21874 A14 2.13920 -0.00000 0.00001 -0.00001 -0.00000 2.13920 A15 1.93449 0.00000 0.00000 0.00001 0.00001 1.93450 A16 1.87757 -0.00000 0.00000 -0.00000 0.00000 1.87757 A17 1.91908 -0.00000 0.00000 -0.00001 -0.00000 1.91908 A18 1.92571 -0.00000 -0.00000 0.00000 0.00000 1.92571 A19 1.88580 -0.00000 -0.00001 0.00000 -0.00001 1.88579 A20 1.92152 -0.00000 0.00000 -0.00001 -0.00001 1.92152 A21 1.83265 -0.00000 0.00000 0.00001 0.00001 1.83266 A22 1.94307 0.00000 -0.00001 0.00001 0.00000 1.94308 A23 1.95935 -0.00000 0.00003 -0.00003 0.00001 1.95935 A24 1.91532 -0.00000 -0.00001 0.00002 0.00001 1.91533 A25 1.97050 0.00000 0.00003 -0.00000 0.00002 1.97053 A26 1.84491 -0.00000 -0.00004 -0.00001 -0.00005 1.84486 A27 2.09274 0.00001 -0.00004 0.00004 0.00000 2.09274 A28 2.11353 -0.00001 0.00002 -0.00002 -0.00001 2.11352 A29 2.07288 0.00000 0.00002 -0.00002 0.00000 2.07289 A30 2.07530 0.00000 -0.00001 0.00001 -0.00000 2.07530 A31 2.13495 -0.00000 -0.00000 0.00001 0.00001 2.13496 A32 2.07043 0.00000 0.00001 -0.00001 -0.00000 2.07042 A33 2.06678 0.00000 0.00001 -0.00000 0.00000 2.06678 A34 2.08972 0.00000 -0.00001 0.00001 0.00000 2.08972 A35 2.12475 -0.00000 0.00000 -0.00000 -0.00000 2.12475 A36 2.05626 0.00000 -0.00000 0.00000 0.00000 2.05626 A37 2.07205 -0.00000 0.00000 -0.00001 -0.00000 2.07205 A38 2.15264 0.00000 -0.00000 0.00000 -0.00000 2.15264 A39 2.11738 -0.00000 0.00001 -0.00001 -0.00000 2.11738 A40 2.05699 -0.00000 0.00002 -0.00002 -0.00000 2.05699 A41 2.11133 0.00000 -0.00000 0.00000 0.00000 2.11133 A42 2.11336 0.00000 -0.00002 0.00002 0.00000 2.11336 A43 2.22921 0.00000 -0.00001 0.00001 0.00000 2.22922 A44 2.04357 -0.00000 -0.00001 -0.00000 -0.00001 2.04356 A45 2.01020 -0.00000 0.00001 -0.00001 0.00001 2.01020 A46 1.96628 -0.00000 -0.00000 -0.00000 -0.00000 1.96628 A47 2.19194 0.00000 -0.00001 0.00001 -0.00000 2.19193 A48 2.12377 0.00000 0.00001 -0.00001 0.00000 2.12377 A49 1.94756 0.00000 -0.00001 0.00001 0.00000 1.94756 A50 2.10239 -0.00000 -0.00001 -0.00000 -0.00002 2.10237 A51 2.23319 -0.00000 0.00002 -0.00000 0.00002 2.23321 A52 1.99910 -0.00000 0.00000 -0.00001 -0.00000 1.99909 A53 2.09329 0.00000 -0.00001 0.00000 -0.00001 2.09329 A54 2.19073 -0.00000 0.00001 0.00000 0.00001 2.19074 A55 2.12244 0.00000 0.00001 -0.00000 0.00001 2.12245 A56 2.08038 -0.00000 -0.00000 0.00000 -0.00000 2.08038 A57 2.08036 -0.00000 -0.00001 0.00000 -0.00001 2.08036 A58 2.10554 -0.00000 0.00001 -0.00000 0.00000 2.10554 A59 2.10440 0.00000 0.00000 0.00001 0.00001 2.10440 A60 2.07323 -0.00000 -0.00001 -0.00000 -0.00001 2.07322 A61 2.08986 -0.00000 0.00000 -0.00000 0.00000 2.08986 A62 2.10170 -0.00000 0.00000 -0.00000 -0.00000 2.10170 A63 2.09162 0.00000 -0.00000 0.00000 0.00000 2.09162 A64 2.09527 0.00000 -0.00001 0.00000 -0.00000 2.09527 A65 2.09238 -0.00000 0.00000 -0.00000 -0.00000 2.09238 A66 2.09553 0.00000 0.00000 -0.00000 0.00000 2.09553 A67 2.09023 -0.00000 0.00001 -0.00000 0.00000 2.09023 A68 2.09117 0.00000 -0.00000 0.00000 -0.00000 2.09117 A69 2.10179 -0.00000 -0.00000 0.00000 -0.00000 2.10179 A70 2.10511 0.00000 0.00000 0.00000 0.00000 2.10511 A71 2.07569 -0.00000 -0.00000 0.00000 -0.00000 2.07568 A72 2.10239 -0.00000 0.00000 -0.00000 -0.00000 2.10239 A73 3.14039 -0.00000 0.00001 -0.00001 -0.00000 3.14039 A74 3.14136 -0.00000 -0.00002 0.00000 -0.00001 3.14134 D1 -0.00331 0.00000 -0.00004 0.00009 0.00005 -0.00326 D2 3.08613 0.00000 -0.00005 0.00007 0.00002 3.08615 D3 -0.00232 -0.00000 0.00005 -0.00009 -0.00004 -0.00236 D4 3.13024 -0.00000 0.00008 -0.00002 0.00006 3.13030 D5 -2.86303 0.00000 -0.00023 0.00025 0.00002 -2.86301 D6 -0.79154 0.00000 -0.00024 0.00028 0.00004 -0.79150 D7 1.27292 -0.00000 -0.00028 0.00026 -0.00002 1.27290 D8 0.00406 0.00000 -0.00002 0.00008 0.00006 0.00412 D9 3.13866 -0.00000 0.00002 -0.00004 -0.00002 3.13864 D10 -0.01314 0.00000 -0.00002 0.00003 0.00001 -0.01313 D11 3.13018 -0.00000 0.00002 -0.00004 -0.00002 3.13016 D12 -0.01433 0.00000 -0.00007 0.00017 0.00010 -0.01424 D13 -3.02736 0.00000 -0.00001 0.00008 0.00006 -3.02729 D14 0.00637 -0.00000 0.00006 -0.00015 -0.00010 0.00627 D15 -3.12836 -0.00000 0.00002 -0.00004 -0.00002 -3.12838 D16 0.01822 -0.00000 0.00006 -0.00013 -0.00007 0.01815 D17 -3.12501 -0.00000 0.00002 -0.00006 -0.00004 -3.12505 D18 3.01656 -0.00000 -0.00000 -0.00003 -0.00003 3.01653 D19 -0.12667 0.00000 -0.00004 0.00003 -0.00000 -0.12667 D20 1.74094 0.00000 -0.00002 0.00003 0.00001 1.74095 D21 -0.36575 0.00000 -0.00002 0.00002 -0.00000 -0.36575 D22 -2.45835 0.00000 -0.00003 0.00004 0.00001 -2.45834 D23 -1.24409 -0.00000 0.00004 -0.00007 -0.00003 -1.24412 D24 2.93241 -0.00000 0.00004 -0.00009 -0.00004 2.93236 D25 0.83981 -0.00000 0.00003 -0.00007 -0.00003 0.83977 D26 0.00823 -0.00000 0.00001 -0.00006 -0.00004 0.00819 D27 -3.08353 0.00000 0.00003 -0.00004 -0.00001 -3.08354 D28 -0.01024 -0.00000 0.00002 -0.00001 0.00001 -0.01023 D29 -3.14066 0.00000 -0.00002 0.00001 -0.00001 -3.14067 D30 1.21084 0.00000 -0.00001 0.00003 0.00002 1.21086 D31 -0.87923 -0.00000 0.00001 -0.00000 0.00000 -0.87923 D32 -2.93230 0.00000 0.00005 -0.00000 0.00005 -2.93226 D33 -2.99443 0.00000 -0.00001 0.00003 0.00003 -2.99440 D34 1.19868 -0.00000 0.00001 0.00001 0.00001 1.19869 D35 -0.85439 0.00000 0.00005 0.00001 0.00006 -0.85433 D36 -0.89293 -0.00000 -0.00001 0.00003 0.00002 -0.89292 D37 -2.98300 -0.00000 0.00000 -0.00000 0.00000 -2.98300 D38 1.24711 -0.00000 0.00005 -0.00000 0.00005 1.24715 D39 -0.07076 -0.00000 0.00008 -0.00003 0.00005 -0.07071 D40 -3.11474 -0.00000 0.00008 -0.00003 0.00005 -3.11469 D41 1.95049 -0.00000 0.00007 -0.00001 0.00007 1.95056 D42 -1.09349 -0.00000 0.00007 0.00000 0.00007 -1.09342 D43 -2.20285 0.00000 0.00007 -0.00000 0.00007 -2.20278 D44 1.03636 0.00000 0.00007 0.00000 0.00008 1.03643 D45 0.08858 0.00000 -0.00005 0.00001 -0.00004 0.08854 D46 -3.02980 0.00000 0.00000 -0.00001 -0.00001 -3.02981 D47 -1.97898 0.00000 -0.00009 0.00002 -0.00007 -1.97906 D48 1.18582 0.00000 -0.00005 -0.00000 -0.00005 1.18577 D49 2.21020 0.00000 -0.00007 0.00000 -0.00006 2.21013 D50 -0.90819 0.00000 -0.00002 -0.00002 -0.00004 -0.90823 D51 -3.07614 0.00000 0.00003 -0.00002 0.00001 -3.07613 D52 -0.01169 0.00000 0.00000 -0.00001 -0.00001 -0.01170 D53 -0.02990 0.00000 0.00004 -0.00003 0.00001 -0.02989 D54 3.03456 0.00000 0.00000 -0.00002 -0.00001 3.03454 D55 0.05177 -0.00000 -0.00004 0.00004 -0.00001 0.05176 D56 3.13509 0.00000 -0.00005 0.00005 -0.00000 3.13509 D57 -2.99330 -0.00000 -0.00004 0.00004 -0.00000 -2.99330 D58 0.09003 -0.00000 -0.00005 0.00005 0.00000 0.09003 D59 3.13997 0.00000 0.00002 -0.00001 0.00001 3.13999 D60 -0.06868 0.00000 -0.00000 -0.00001 -0.00002 -0.06870 D61 0.07264 0.00000 0.00005 -0.00002 0.00003 0.07267 D62 -3.13601 -0.00000 0.00003 -0.00003 0.00000 -3.13601 D63 -3.10263 -0.00000 -0.00004 0.00002 -0.00001 -3.10264 D64 0.10831 -0.00000 -0.00003 0.00003 0.00001 0.10832 D65 0.10688 0.00000 -0.00001 0.00003 0.00002 0.10690 D66 -2.96536 -0.00000 -0.00000 0.00004 0.00004 -2.96532 D67 -0.04615 -0.00000 -0.00000 -0.00001 -0.00001 -0.04616 D68 3.02264 -0.00000 -0.00001 -0.00001 -0.00003 3.02261 D69 3.02998 0.00000 0.00003 -0.00002 0.00000 3.02998 D70 -0.05153 0.00000 0.00004 -0.00004 -0.00000 -0.05153 D71 0.09396 0.00000 0.00014 -0.00003 0.00011 0.09407 D72 -3.10418 -0.00000 0.00012 -0.00004 0.00007 -3.10411 D73 -3.07046 0.00000 0.00009 -0.00001 0.00008 -3.07038 D74 0.01458 -0.00000 0.00007 -0.00002 0.00005 0.01463 D75 0.00765 0.00000 -0.00005 0.00008 0.00003 0.00767 D76 3.13733 0.00000 -0.00001 0.00006 0.00005 3.13738 D77 -3.12407 0.00000 -0.00009 0.00000 -0.00008 -3.12416 D78 0.00562 -0.00000 -0.00004 -0.00002 -0.00006 0.00555 D79 -3.05985 -0.00000 -0.00058 -0.00015 -0.00072 -3.06057 D80 0.08157 -0.00000 -0.00057 -0.00014 -0.00071 0.08086 D81 0.09424 -0.00000 -0.00062 -0.00012 -0.00074 0.09350 D82 -3.04753 -0.00000 -0.00061 -0.00011 -0.00073 -3.04826 D83 -3.13842 -0.00000 -0.00001 -0.00000 -0.00001 -3.13843 D84 0.01049 -0.00000 -0.00006 -0.00001 -0.00007 0.01042 D85 0.00335 -0.00000 -0.00002 -0.00001 -0.00003 0.00332 D86 -3.13093 -0.00000 -0.00007 -0.00002 -0.00008 -3.13101 D87 3.13865 0.00000 0.00001 0.00000 0.00001 3.13866 D88 -0.00177 0.00000 0.00001 -0.00000 0.00001 -0.00177 D89 -0.00311 0.00000 0.00002 0.00001 0.00002 -0.00309 D90 3.13965 0.00000 0.00002 0.00001 0.00002 3.13967 D91 -0.00121 -0.00000 0.00001 0.00000 0.00001 -0.00120 D92 -3.14030 -0.00000 -0.00001 -0.00000 -0.00001 -3.14032 D93 3.13319 0.00000 0.00005 0.00001 0.00007 3.13326 D94 -0.00590 0.00000 0.00004 0.00001 0.00005 -0.00586 D95 -0.00120 0.00000 0.00001 0.00000 0.00001 -0.00119 D96 3.14154 0.00000 -0.00000 -0.00000 -0.00000 3.14154 D97 3.13791 0.00000 0.00002 0.00001 0.00003 3.13794 D98 -0.00254 0.00000 0.00002 0.00000 0.00002 -0.00252 D99 0.00143 -0.00000 -0.00001 -0.00000 -0.00001 0.00142 D100 -3.14100 -0.00000 -0.00000 -0.00000 -0.00000 -3.14100 D101 -3.14131 -0.00000 -0.00000 0.00000 0.00000 -3.14131 D102 -0.00056 -0.00000 0.00000 0.00000 0.00001 -0.00055 D103 0.00074 -0.00000 -0.00000 -0.00000 -0.00001 0.00074 D104 3.14115 -0.00000 -0.00000 -0.00000 -0.00001 3.14115 D105 -3.14001 -0.00000 -0.00001 -0.00000 -0.00001 -3.14002 D106 0.00040 -0.00000 -0.00001 -0.00000 -0.00001 0.00039 Item Value Threshold Converged? Maximum Force 0.000011 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.002748 0.000006 NO RMS Displacement 0.000448 0.000004 NO Predicted change in Energy=-2.468956D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230286 5.330033 7.763552 2 9 0 -0.203981 7.355552 1.468481 3 9 0 3.055469 10.102267 4.835480 4 8 0 2.796027 5.892390 5.092397 5 1 0 1.848858 5.713597 5.056495 6 7 0 4.825121 6.250087 1.486019 7 7 0 4.794699 8.246466 2.542854 8 7 0 4.713399 7.233215 3.433342 9 7 0 1.924564 7.702715 8.770831 10 7 0 -0.168482 9.200145 15.905152 11 6 0 4.863916 7.604017 1.395508 12 6 0 4.719709 6.055159 2.782988 13 6 0 4.478396 7.503134 4.825901 14 6 0 2.993042 7.285150 5.184412 15 6 0 2.086503 8.055908 4.170452 16 6 0 1.291211 7.347107 3.270912 17 6 0 0.557147 8.048101 2.331208 18 6 0 0.529520 9.442713 2.312937 19 6 0 1.357867 10.111267 3.179897 20 6 0 2.141307 9.441431 4.067462 21 6 0 2.642090 7.810299 6.510156 22 6 0 2.259544 7.094401 7.629697 23 6 0 1.765234 5.490805 9.380392 24 6 0 1.654948 6.829082 9.751355 25 6 0 1.266371 7.316585 11.080717 26 6 0 1.070656 6.442394 12.152841 27 6 0 0.701372 6.922799 13.394958 28 6 0 0.523050 8.296177 13.582116 29 6 0 0.719245 9.179066 12.516482 30 6 0 1.088105 8.688662 11.278491 31 6 0 0.141398 8.795965 14.864365 32 1 0 4.951679 8.130087 0.459817 33 1 0 4.647981 5.110966 3.294119 34 1 0 1.280894 6.268637 3.235464 35 1 0 -0.185530 9.941384 1.667779 36 1 0 2.661693 8.883356 6.635279 37 1 0 1.585010 4.618605 9.985913 38 1 0 1.211913 5.378371 12.027346 39 1 0 0.552165 6.243909 14.221610 40 1 0 0.580903 10.239931 12.665525 41 1 0 1.242250 9.360545 10.447356 42 1 0 4.763797 8.531655 5.012567 43 1 0 5.075656 6.831870 5.440375 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046722 0.000000 3 F 5.659394 5.431864 0.000000 4 O 2.787719 4.926830 4.225680 0.000000 5 H 2.760573 4.447922 4.556883 0.964565 0.000000 6 N 6.854712 5.149197 5.402763 4.153447 4.679130 7 N 6.506726 5.189875 3.424186 4.004563 4.627288 8 N 5.342159 5.296818 3.598080 2.868203 3.626218 9 N 2.595707 7.614167 4.745923 4.191373 4.214098 10 N 9.328317 14.554080 11.564831 11.689535 11.572339 11 C 7.256652 5.074509 4.620080 4.568678 5.105594 12 C 5.615073 5.259437 4.833374 3.010052 3.677945 13 C 4.290240 5.763567 2.963157 2.344329 3.189057 14 C 3.325093 4.902454 2.839330 1.409632 1.948153 15 C 4.512364 3.610743 2.359818 2.456464 2.515545 16 C 5.013408 2.341885 3.626484 2.774614 2.483472 17 C 6.300607 1.342847 4.090549 4.157383 3.813872 18 C 7.036756 2.367989 3.630242 5.046508 4.813945 19 C 6.680659 3.600316 2.371264 4.850246 4.806474 20 C 5.529248 4.075042 1.364642 3.751645 3.867875 21 C 2.809324 5.807357 2.868543 2.390002 2.671798 22 C 1.769679 6.640612 4.181913 2.858415 2.949008 23 C 1.690057 8.363816 6.602008 4.428398 4.330441 24 C 2.555292 8.505221 6.069680 4.887263 4.829453 25 C 3.984859 9.724122 7.068514 6.342568 6.261000 26 C 4.674179 10.798801 8.418902 7.288984 7.175993 27 C 6.048737 11.968617 9.429499 8.624492 8.503462 28 C 6.750434 12.171833 9.283251 9.111529 9.006315 29 C 6.299893 11.235474 8.081338 8.380472 8.302826 30 C 4.993973 9.984136 6.883400 7.000279 6.938516 31 C 8.172984 13.477528 10.525054 10.534190 10.421647 32 H 8.281957 5.310192 5.160575 5.578074 6.049493 33 H 5.086164 5.649129 5.461224 2.697065 3.362175 34 H 4.720794 2.551170 4.517287 2.425982 1.986657 35 H 8.016181 2.593567 4.534786 6.083752 5.787600 36 H 3.753027 6.102628 2.209090 3.368146 3.633267 37 H 2.421033 9.123487 7.665491 5.199576 5.056460 38 H 4.383989 10.835295 8.799819 7.132121 7.007913 39 H 6.734818 12.823799 10.452411 9.407499 9.271569 40 H 7.131403 11.589197 8.212919 9.008894 8.943867 41 H 4.942069 9.312990 5.943994 6.566423 6.536787 42 H 4.923106 6.214707 2.327351 3.293055 4.054658 43 H 3.968475 6.627575 3.891343 2.490064 3.436586 6 7 8 9 10 6 N 0.000000 7 N 2.259061 0.000000 8 N 2.184282 1.351391 0.000000 9 N 7.974450 6.879029 6.040432 0.000000 10 N 15.541888 14.286136 13.536898 7.584304 0.000000 11 C 1.357506 1.316790 2.076757 7.940084 15.440286 12 C 1.315765 2.205701 1.345666 6.810400 14.351883 13 C 3.584014 2.421754 1.437812 4.703654 12.133553 14 C 4.255112 3.338850 2.455315 3.765423 11.340049 15 C 4.238773 3.165393 2.849691 4.616759 12.004058 16 C 4.108262 3.689626 3.427934 5.547676 12.852567 17 C 4.707738 4.247468 4.376433 6.592258 13.642056 18 C 5.415611 4.435721 4.862308 6.832140 13.612286 19 C 5.458918 3.961707 4.427981 6.113985 12.848813 20 C 4.904221 3.285249 3.448766 5.019143 12.063343 21 C 5.695773 4.534694 3.753682 2.374252 9.904390 22 C 6.711171 5.799158 4.863133 1.335832 8.877648 23 C 8.500620 7.970148 6.862585 2.299891 7.750545 24 C 8.871358 7.989336 7.030983 1.340654 6.842226 25 C 10.288846 9.284874 8.388760 2.432671 5.374176 26 C 11.309910 10.463031 9.482860 3.708848 4.818764 27 C 12.620645 11.673714 10.743673 4.846341 3.499145 28 C 13.000379 11.837008 11.031162 5.046276 2.586864 29 C 12.128819 10.814450 10.111530 4.202655 3.503082 30 C 10.761248 9.499776 8.763986 2.821367 4.821474 31 C 14.401350 13.182366 12.410224 6.442517 1.158717 32 H 2.145578 2.092183 3.114965 8.855452 16.307036 33 H 2.144342 3.227582 2.127816 6.642932 14.105242 34 H 3.952523 4.091251 3.570946 5.754232 13.084931 35 H 6.226181 5.333027 5.869489 7.740638 14.256665 36 H 6.174901 4.658678 4.145463 2.549090 9.697463 37 H 9.241658 8.880462 7.717460 3.332185 7.687824 38 H 11.177420 10.536504 9.463495 4.063906 5.616834 39 H 13.433297 12.585813 11.605228 5.807115 3.477496 40 H 12.606094 11.144436 10.552302 4.838546 3.483951 41 H 10.139895 8.737403 8.109920 2.454524 5.639453 42 H 4.200697 2.486317 2.045101 4.782566 11.975920 43 H 4.004768 3.236611 2.078578 4.666872 11.942415 11 12 13 14 15 11 C 0.000000 12 C 2.084433 0.000000 13 C 3.453462 2.515623 0.000000 14 C 4.237645 3.203294 1.543477 0.000000 15 C 3.952030 3.586339 2.540930 1.563328 0.000000 16 C 4.043187 3.696187 3.549716 2.561553 1.394296 17 C 4.429560 4.637116 4.679388 3.828374 2.392030 18 C 4.796819 5.408711 5.066614 4.355386 2.792452 19 C 4.665054 5.283137 4.387412 3.831294 2.395123 20 C 4.234150 4.445770 3.129570 2.573437 1.390426 21 C 5.580205 4.613979 2.510594 1.468518 2.417274 22 C 6.775513 5.533807 3.598838 2.560043 3.594553 23 C 8.821897 7.250735 5.670459 4.725827 5.816050 24 C 8.984329 7.651787 5.717193 4.780739 5.730429 25 C 10.335774 9.075740 7.033820 6.144005 6.997927 26 C 11.465531 10.062787 8.149963 7.277692 8.206942 27 C 12.719184 11.380411 9.382507 8.532065 9.396491 28 C 12.955139 11.800648 9.640798 8.811610 9.543665 29 C 11.972266 10.977405 8.722671 7.906727 8.531535 30 C 10.635157 9.607157 7.384814 6.537311 7.205651 31 C 14.322465 13.207294 11.011435 10.203721 10.894534 32 H 1.077018 3.123501 4.436187 5.183818 4.688662 33 H 3.141123 1.076057 2.845625 3.322515 4.000226 34 H 4.243433 3.475018 3.778556 2.786242 2.171991 35 H 5.570845 6.356713 6.137670 5.433747 3.870468 36 H 5.825950 5.203294 2.911918 2.183820 2.662871 37 H 9.667418 7.985747 6.581635 5.669871 6.773930 38 H 11.459782 9.910642 8.188122 7.323522 8.346550 39 H 13.599632 12.175637 10.260618 9.418759 10.327793 40 H 12.341213 11.502460 9.172798 8.397393 8.899610 41 H 9.906453 9.042170 6.747101 5.922087 6.466403 42 H 3.735459 3.332567 1.083583 2.172298 2.846646 43 H 4.123348 2.791359 1.088528 2.146686 3.470736 16 17 18 19 20 16 C 0.000000 17 C 1.383215 0.000000 18 C 2.426819 1.395005 0.000000 19 C 2.766461 2.370249 1.372859 0.000000 20 C 2.396528 2.732308 2.382481 1.360232 0.000000 21 C 3.540074 4.676232 4.974372 4.246682 2.979619 22 C 4.472196 5.646387 6.064279 5.451167 4.267558 23 C 6.402836 7.595409 8.191061 7.743433 6.631448 24 C 6.511282 7.599326 7.964152 7.351534 6.274357 25 C 7.809905 8.808634 9.051925 8.381025 7.380125 26 C 8.930611 9.965263 10.301381 9.698290 8.689871 27 C 10.150087 11.121766 11.366208 10.721231 9.768271 28 C 10.383243 11.253695 11.327356 10.592339 9.719003 29 C 9.442658 10.249155 10.208714 9.404715 8.571875 30 C 8.121721 8.985884 9.014531 8.227017 7.326312 31 C 11.740077 12.562331 12.574071 11.821024 10.999517 32 H 4.681275 4.777105 4.971170 4.923352 4.757406 33 H 4.033457 5.127268 6.057101 5.986728 5.063043 34 H 1.079102 2.123200 3.389746 3.843802 3.391039 35 H 3.388373 2.139212 1.084526 2.167356 3.379733 36 H 3.944267 4.863311 4.851977 3.891965 2.678793 37 H 7.254122 8.450589 9.124727 8.748874 7.654880 38 H 8.975375 10.078257 10.552453 10.034887 8.985098 39 H 11.030913 12.026504 12.330830 11.727108 10.763654 40 H 9.855543 10.564223 10.383366 9.518265 8.774917 41 H 7.453703 8.250075 8.165997 7.307046 6.443438 42 H 4.061449 5.011927 5.103639 4.177824 2.932298 43 H 4.392501 5.618101 6.104484 5.448501 4.159941 21 22 23 24 25 21 C 0.000000 22 C 1.382831 0.000000 23 C 3.793044 2.425035 0.000000 24 C 3.527408 2.222018 1.393112 0.000000 25 C 4.798582 3.597958 2.544296 1.468284 0.000000 26 C 6.015019 4.722012 3.012380 2.501611 1.397126 27 C 7.207950 5.974579 4.393080 3.767485 2.414540 28 C 7.398583 6.315931 5.202655 4.255385 2.787315 29 C 6.453434 5.531639 4.953022 3.747519 2.414458 30 C 5.091504 4.150620 3.779891 2.472144 1.397673 31 C 8.775979 7.728019 6.605670 5.683514 4.215462 32 H 6.484062 7.728351 9.833407 9.944532 11.271504 33 H 4.653266 5.332530 6.745163 7.321616 8.771040 34 H 3.866934 4.576999 6.212870 6.550637 7.914948 35 H 5.998797 7.044725 9.115785 8.855392 9.879321 36 H 1.080505 2.085894 4.455187 3.865683 4.915651 37 H 4.835826 3.483722 1.076972 2.223987 2.929031 38 H 6.196698 4.835453 2.706505 2.735137 2.157717 39 H 8.141738 6.862347 5.047385 4.641308 3.394986 40 H 6.931102 6.170233 5.894823 4.613010 3.395208 41 H 4.456945 3.756262 4.048063 2.657639 2.139977 42 H 2.695323 3.896967 6.108686 5.917753 7.108504 43 H 2.832666 3.576666 5.317996 5.503253 6.823420 26 27 28 29 30 26 C 0.000000 27 C 1.382033 0.000000 28 C 2.403999 1.397495 0.000000 29 C 2.783002 2.421318 1.397699 0.000000 30 C 2.410500 2.783391 2.404167 1.381729 0.000000 31 C 3.708797 2.445705 1.428148 2.448107 3.710290 32 H 12.435330 13.668962 13.850454 12.820960 11.501431 33 H 9.646082 10.994790 11.532715 10.818335 9.445784 34 H 8.921547 10.197014 10.570641 9.742861 8.401427 35 H 11.124632 12.141877 12.048245 10.913024 9.775339 36 H 6.239646 7.306156 7.292265 6.200734 4.906476 37 H 2.878601 4.208530 5.252140 5.286884 4.299191 38 H 1.080670 2.125153 3.377193 3.863581 3.396194 39 H 2.141970 1.080050 2.149792 3.398607 3.863418 40 H 3.863158 3.398521 2.149806 1.080179 2.141857 41 H 3.384335 3.863096 3.387750 2.141904 1.079802 42 H 8.305890 9.452841 9.564338 8.549051 7.266166 43 H 7.826168 9.078437 9.442371 8.634752 7.309709 31 32 33 34 35 31 C 0.000000 32 H 15.201091 0.000000 33 H 12.952184 4.152179 0.000000 34 H 11.954797 4.964259 3.561027 0.000000 35 H 13.250235 5.579506 7.024297 4.254069 0.000000 36 H 8.606822 6.629312 5.416605 4.505785 5.822555 37 H 6.582829 10.696329 7.375928 6.955836 10.032853 38 H 4.568875 12.464570 9.388680 8.837110 11.405900 39 H 2.663616 14.570530 11.724732 11.010316 13.107791 40 H 2.667039 13.135236 11.431127 10.256082 11.028462 41 H 4.587002 10.724963 8.990368 7.846832 8.913860 42 H 10.885510 4.574286 3.829829 4.517738 6.137652 43 H 10.817400 5.148465 2.784031 4.424825 7.182035 36 37 38 39 40 36 H 0.000000 37 H 5.529385 0.000000 38 H 6.592509 2.209954 0.000000 39 H 8.304771 4.652904 2.449330 0.000000 40 H 6.521799 6.307762 4.943704 4.288405 0.000000 41 H 4.095664 4.776653 4.284273 4.943140 2.476081 42 H 2.678754 7.081724 8.471493 10.381623 8.887214 43 H 3.385795 6.143701 7.773632 9.895340 9.166269 41 42 43 41 H 0.000000 42 H 6.528804 0.000000 43 H 6.794046 1.780322 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3366287 0.0584648 0.0557324 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.4934990196 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.4582529505 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-47478.chk" B after Tr= 0.000672 -0.000379 0.000218 Rot= 1.000000 0.000007 -0.000002 -0.000025 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 4.11D-15 for 2170. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 1690 217. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2666. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3215 1113. Error on total polarization charges = 0.00602 SCF Done: E(RPW6B95D3) = -1756.79213802 A.U. after 7 cycles NFock= 7 Conv=0.41D-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 -0.000004153 -0.000004933 0.000000224 2 9 0.000001078 0.000002324 0.000001806 3 9 0.000001679 0.000000574 0.000002287 4 8 -0.000005264 -0.000011325 -0.000000411 5 1 0.000003610 0.000001366 0.000000725 6 7 -0.000003668 -0.000001674 0.000001051 7 7 -0.000007125 -0.000001167 -0.000003708 8 7 -0.000001486 -0.000004690 0.000001899 9 7 0.000000892 -0.000001973 -0.000004025 10 7 0.000001212 0.000000330 0.000001455 11 6 0.000006426 0.000004509 -0.000000845 12 6 -0.000001880 -0.000000919 -0.000002089 13 6 0.000000857 -0.000003775 0.000001790 14 6 0.000000387 0.000017648 -0.000006028 15 6 0.000003252 -0.000009864 0.000003086 16 6 0.000000273 0.000004132 -0.000001721 17 6 -0.000004188 -0.000002998 -0.000002263 18 6 -0.000000217 0.000003275 0.000001472 19 6 0.000002693 0.000000384 0.000001457 20 6 -0.000003825 0.000002626 -0.000003120 21 6 -0.000001109 -0.000002902 0.000001204 22 6 0.000002746 0.000007311 0.000002907 23 6 0.000003705 0.000001048 -0.000001945 24 6 -0.000002241 -0.000000525 0.000002305 25 6 0.000000519 -0.000000524 0.000000369 26 6 0.000001061 -0.000001274 -0.000001535 27 6 0.000000410 -0.000000040 0.000001850 28 6 0.000000738 -0.000000430 0.000000889 29 6 0.000001513 0.000001763 -0.000000614 30 6 0.000001301 0.000000753 0.000000790 31 6 0.000003275 -0.000000325 -0.000001210 32 1 -0.000000997 -0.000000699 -0.000000265 33 1 -0.000002347 0.000000331 0.000000515 34 1 -0.000001103 0.000000785 0.000001630 35 1 -0.000000123 0.000000464 0.000000481 36 1 -0.000001034 0.000000100 -0.000000311 37 1 -0.000000294 0.000000225 -0.000000251 38 1 -0.000000185 0.000000707 0.000000544 39 1 0.000000876 0.000000166 -0.000000508 40 1 0.000001952 -0.000000450 0.000000202 41 1 0.000000981 -0.000000092 0.000000745 42 1 0.000000055 -0.000000900 -0.000000724 43 1 -0.000000249 0.000000660 -0.000000111 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017648 RMS 0.000003040 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000009928 RMS 0.000001357 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= -1.85D-09 DEPred=-2.47D-09 R= 7.49D-01 Trust test= 7.49D-01 RLast= 1.51D-03 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 0 0 1 0 0 1 1 0 -1 1 0 Eigenvalues --- 0.00086 0.00533 0.00573 0.01050 0.01234 Eigenvalues --- 0.01295 0.01517 0.01644 0.01694 0.01837 Eigenvalues --- 0.01860 0.01898 0.02075 0.02118 0.02118 Eigenvalues --- 0.02121 0.02182 0.02187 0.02209 0.02223 Eigenvalues --- 0.02226 0.02243 0.02253 0.02258 0.02269 Eigenvalues --- 0.02297 0.02339 0.02361 0.02449 0.02526 Eigenvalues --- 0.02552 0.02634 0.03609 0.04783 0.05355 Eigenvalues --- 0.05586 0.05822 0.06416 0.07061 0.07343 Eigenvalues --- 0.08132 0.08197 0.09344 0.12689 0.13111 Eigenvalues --- 0.15742 0.15809 0.15970 0.15983 0.16003 Eigenvalues --- 0.16005 0.16009 0.16018 0.16075 0.16098 Eigenvalues --- 0.16436 0.17104 0.20150 0.22036 0.22621 Eigenvalues --- 0.22873 0.23015 0.23480 0.23648 0.23744 Eigenvalues --- 0.23909 0.24508 0.24579 0.24948 0.24972 Eigenvalues --- 0.25073 0.25236 0.25869 0.26200 0.26386 Eigenvalues --- 0.27625 0.29642 0.30219 0.34263 0.34891 Eigenvalues --- 0.35060 0.35438 0.35523 0.35703 0.35811 Eigenvalues --- 0.35876 0.35907 0.35968 0.36014 0.36175 Eigenvalues --- 0.36355 0.36508 0.37026 0.37761 0.39291 Eigenvalues --- 0.40897 0.41335 0.42190 0.42292 0.42958 Eigenvalues --- 0.44657 0.44828 0.45116 0.46091 0.46384 Eigenvalues --- 0.46736 0.47282 0.47329 0.47761 0.49232 Eigenvalues --- 0.49608 0.50992 0.52331 0.52588 0.53492 Eigenvalues --- 0.54238 0.54671 0.54732 0.56409 0.57035 Eigenvalues --- 0.61737 0.68391 1.28782 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-1.50269896D-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: 1.16080 -0.16080 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00007210 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34421 0.00000 0.00000 0.00001 0.00002 3.34422 R2 3.19375 -0.00000 0.00000 0.00000 0.00000 3.19375 R3 2.53761 -0.00000 -0.00000 -0.00001 -0.00001 2.53761 R4 2.57880 0.00000 0.00000 0.00001 0.00001 2.57881 R5 1.82276 -0.00000 -0.00000 -0.00001 -0.00001 1.82276 R6 2.66382 0.00001 -0.00000 0.00002 0.00002 2.66384 R7 2.56532 0.00000 -0.00000 0.00000 0.00000 2.56532 R8 2.48643 0.00000 -0.00000 -0.00000 -0.00000 2.48643 R9 2.55376 0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48837 -0.00000 0.00000 -0.00000 -0.00000 2.48837 R11 2.54294 -0.00000 0.00000 0.00000 0.00000 2.54294 R12 2.71707 -0.00000 0.00000 -0.00000 -0.00000 2.71707 R13 2.52436 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-0.00000 -0.00000 2.61317 R32 2.04186 0.00000 -0.00000 -0.00000 -0.00000 2.04186 R33 2.63260 -0.00000 -0.00000 -0.00000 -0.00000 2.63260 R34 2.03518 -0.00000 -0.00000 -0.00000 -0.00000 2.03518 R35 2.77465 -0.00000 0.00000 0.00000 0.00000 2.77466 R36 2.64019 -0.00000 0.00000 0.00000 0.00000 2.64019 R37 2.64122 0.00000 0.00000 0.00000 0.00000 2.64122 R38 2.61166 0.00000 -0.00000 -0.00000 -0.00000 2.61166 R39 2.04217 -0.00000 -0.00000 -0.00000 -0.00000 2.04217 R40 2.64088 0.00000 0.00000 0.00000 0.00000 2.64089 R41 2.04100 -0.00000 -0.00000 -0.00000 -0.00000 2.04100 R42 2.64127 0.00000 -0.00000 0.00000 0.00000 2.64127 R43 2.69881 -0.00000 -0.00000 -0.00000 -0.00000 2.69880 R44 2.61109 -0.00000 -0.00000 -0.00000 -0.00000 2.61109 R45 2.04124 -0.00000 -0.00000 -0.00000 -0.00000 2.04124 R46 2.04053 -0.00000 -0.00000 -0.00000 -0.00000 2.04053 A1 1.55286 -0.00000 -0.00000 -0.00000 -0.00000 1.55286 A2 1.89950 -0.00000 0.00000 -0.00001 -0.00000 1.89949 A3 1.78828 0.00000 -0.00000 0.00000 0.00000 1.78828 A4 1.78391 0.00000 0.00000 0.00000 0.00000 1.78391 A5 1.91521 -0.00000 -0.00000 -0.00000 -0.00000 1.91521 A6 2.10282 -0.00000 0.00000 -0.00001 -0.00001 2.10282 A7 2.25647 0.00000 0.00000 0.00001 0.00001 2.25648 A8 1.95893 0.00000 0.00000 0.00000 0.00000 1.95893 A9 2.01198 -0.00000 0.00000 -0.00000 -0.00000 2.01198 A10 2.15007 0.00000 0.00000 0.00000 0.00000 2.15007 A11 2.12111 0.00000 -0.00000 0.00000 -0.00000 2.12111 A12 1.92524 -0.00000 0.00000 -0.00000 0.00000 1.92524 A13 2.21874 0.00000 -0.00000 0.00001 0.00001 2.21875 A14 2.13920 -0.00000 -0.00000 -0.00000 -0.00001 2.13919 A15 1.93450 -0.00000 0.00000 -0.00001 -0.00001 1.93450 A16 1.87757 0.00000 0.00000 -0.00000 -0.00000 1.87757 A17 1.91908 0.00000 -0.00000 0.00001 0.00001 1.91909 A18 1.92571 0.00000 0.00000 -0.00000 0.00000 1.92571 A19 1.88579 0.00000 -0.00000 0.00001 0.00000 1.88580 A20 1.92152 -0.00000 -0.00000 -0.00000 -0.00001 1.92151 A21 1.83266 -0.00000 0.00000 -0.00001 -0.00001 1.83265 A22 1.94308 0.00000 0.00000 0.00001 0.00001 1.94308 A23 1.95935 -0.00000 0.00000 -0.00002 -0.00002 1.95933 A24 1.91533 0.00000 0.00000 0.00000 0.00001 1.91534 A25 1.97053 0.00000 0.00000 0.00001 0.00001 1.97054 A26 1.84486 0.00000 -0.00001 0.00001 0.00000 1.84486 A27 2.09274 0.00000 0.00000 0.00001 0.00001 2.09275 A28 2.11352 -0.00000 -0.00000 -0.00001 -0.00001 2.11351 A29 2.07289 -0.00000 0.00000 -0.00001 -0.00000 2.07288 A30 2.07530 0.00000 -0.00000 0.00000 0.00000 2.07530 A31 2.13496 -0.00000 0.00000 -0.00001 -0.00001 2.13495 A32 2.07042 0.00000 -0.00000 0.00000 0.00000 2.07043 A33 2.06678 0.00000 0.00000 0.00000 0.00000 2.06678 A34 2.08972 0.00000 0.00000 0.00000 0.00000 2.08972 A35 2.12475 -0.00000 -0.00000 -0.00000 -0.00000 2.12474 A36 2.05626 0.00000 0.00000 0.00000 0.00000 2.05627 A37 2.07205 -0.00000 -0.00000 -0.00000 -0.00001 2.07204 A38 2.15264 0.00000 -0.00000 0.00000 0.00000 2.15264 A39 2.11738 -0.00000 -0.00000 -0.00000 -0.00000 2.11737 A40 2.05699 -0.00000 -0.00000 -0.00000 -0.00001 2.05699 A41 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0.00000 0.00000 2.10441 A60 2.07322 -0.00000 -0.00000 -0.00000 -0.00000 2.07321 A61 2.08986 -0.00000 0.00000 -0.00000 0.00000 2.08986 A62 2.10170 -0.00000 -0.00000 -0.00000 -0.00000 2.10170 A63 2.09162 0.00000 0.00000 0.00000 0.00000 2.09162 A64 2.09527 0.00000 -0.00000 0.00000 -0.00000 2.09527 A65 2.09238 -0.00000 -0.00000 -0.00000 -0.00000 2.09238 A66 2.09553 -0.00000 0.00000 0.00000 0.00000 2.09554 A67 2.09023 -0.00000 0.00000 -0.00000 -0.00000 2.09023 A68 2.09117 0.00000 -0.00000 0.00000 0.00000 2.09117 A69 2.10179 0.00000 -0.00000 -0.00000 -0.00000 2.10179 A70 2.10511 0.00000 0.00000 0.00000 0.00000 2.10511 A71 2.07568 0.00000 -0.00000 -0.00000 -0.00000 2.07568 A72 2.10239 -0.00000 -0.00000 -0.00000 -0.00000 2.10239 A73 3.14039 -0.00000 -0.00000 -0.00000 -0.00000 3.14039 A74 3.14134 -0.00000 -0.00000 -0.00000 -0.00000 3.14134 D1 -0.00326 -0.00000 0.00001 -0.00005 -0.00004 -0.00330 D2 3.08615 -0.00000 0.00000 -0.00004 -0.00004 3.08612 D3 -0.00236 0.00000 -0.00001 0.00005 0.00004 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0.00000 0.00004 0.00004 -2.45831 D23 -1.24412 0.00000 -0.00001 0.00001 0.00000 -1.24412 D24 2.93236 0.00000 -0.00001 0.00001 0.00001 2.93237 D25 0.83977 0.00000 -0.00001 0.00002 0.00001 0.83978 D26 0.00819 0.00000 -0.00001 0.00004 0.00003 0.00822 D27 -3.08354 0.00000 -0.00000 0.00002 0.00002 -3.08352 D28 -0.01023 0.00000 0.00000 0.00000 0.00001 -0.01023 D29 -3.14067 -0.00000 -0.00000 -0.00001 -0.00001 -3.14068 D30 1.21086 0.00000 0.00000 -0.00000 -0.00000 1.21086 D31 -0.87923 0.00000 0.00000 -0.00001 -0.00001 -0.87924 D32 -2.93226 -0.00000 0.00001 -0.00003 -0.00002 -2.93228 D33 -2.99440 0.00000 0.00000 -0.00001 -0.00001 -2.99441 D34 1.19869 -0.00000 0.00000 -0.00002 -0.00002 1.19868 D35 -0.85433 -0.00000 0.00001 -0.00004 -0.00003 -0.85437 D36 -0.89292 0.00000 0.00000 -0.00002 -0.00001 -0.89293 D37 -2.98300 -0.00000 0.00000 -0.00002 -0.00002 -2.98302 D38 1.24715 -0.00000 0.00001 -0.00004 -0.00004 1.24712 D39 -0.07071 -0.00000 0.00001 -0.00004 -0.00003 -0.07074 D40 -3.11469 -0.00000 0.00001 -0.00003 -0.00002 -3.11471 D41 1.95056 -0.00000 0.00001 -0.00004 -0.00003 1.95053 D42 -1.09342 -0.00000 0.00001 -0.00004 -0.00003 -1.09344 D43 -2.20278 -0.00000 0.00001 -0.00002 -0.00001 -2.20279 D44 1.03643 -0.00000 0.00001 -0.00002 -0.00001 1.03643 D45 0.08854 -0.00000 -0.00001 0.00004 0.00003 0.08858 D46 -3.02981 -0.00000 -0.00000 0.00003 0.00002 -3.02979 D47 -1.97906 0.00000 -0.00001 0.00006 0.00005 -1.97900 D48 1.18577 0.00000 -0.00001 0.00005 0.00004 1.18581 D49 2.21013 0.00000 -0.00001 0.00004 0.00003 2.21017 D50 -0.90823 0.00000 -0.00001 0.00003 0.00003 -0.90820 D51 -3.07613 0.00000 0.00000 0.00000 0.00001 -3.07612 D52 -0.01170 0.00000 -0.00000 0.00001 0.00001 -0.01169 D53 -0.02989 0.00000 0.00000 -0.00000 0.00000 -0.02989 D54 3.03454 0.00000 -0.00000 0.00001 0.00000 3.03455 D55 0.05176 -0.00000 -0.00000 -0.00001 -0.00001 0.05175 D56 3.13509 0.00000 -0.00000 -0.00001 -0.00001 3.13507 D57 -2.99330 -0.00000 -0.00000 -0.00000 -0.00000 -2.99330 D58 0.09003 -0.00000 0.00000 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0.00000 0.00001 -0.00585 D95 -0.00119 0.00000 0.00000 0.00000 0.00000 -0.00119 D96 3.14154 0.00000 -0.00000 0.00000 -0.00000 3.14154 D97 3.13794 0.00000 0.00000 0.00000 0.00001 3.13794 D98 -0.00252 0.00000 0.00000 0.00000 0.00000 -0.00251 D99 0.00142 -0.00000 -0.00000 0.00000 -0.00000 0.00142 D100 -3.14100 -0.00000 -0.00000 0.00000 -0.00000 -3.14100 D101 -3.14131 -0.00000 0.00000 0.00000 0.00000 -3.14131 D102 -0.00055 -0.00000 0.00000 0.00000 0.00000 -0.00055 D103 0.00074 -0.00000 -0.00000 -0.00000 -0.00000 0.00074 D104 3.14115 -0.00000 -0.00000 -0.00000 -0.00000 3.14114 D105 -3.14002 -0.00000 -0.00000 -0.00000 -0.00000 -3.14002 D106 0.00039 -0.00000 -0.00000 -0.00000 -0.00000 0.00039 Item Value Threshold Converged? Maximum Force 0.000010 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000339 0.000006 NO RMS Displacement 0.000072 0.000004 NO Predicted change in Energy=-1.286521D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230325 5.330053 7.763550 2 9 0 -0.203940 7.355527 1.468405 3 9 0 3.055378 10.102292 4.835493 4 8 0 2.796010 5.892411 5.092420 5 1 0 1.848848 5.713607 5.056504 6 7 0 4.825159 6.250047 1.486061 7 7 0 4.794701 8.246447 2.542854 8 7 0 4.713367 7.233213 3.433360 9 7 0 1.924506 7.702729 8.770822 10 7 0 -0.168458 9.200109 15.905177 11 6 0 4.863998 7.603976 1.395526 12 6 0 4.719687 6.055144 2.783027 13 6 0 4.478354 7.503170 4.825909 14 6 0 2.993003 7.285187 5.184406 15 6 0 2.086468 8.055915 4.170431 16 6 0 1.291211 7.347106 3.270868 17 6 0 0.557157 8.048086 2.331146 18 6 0 0.529512 9.442701 2.312876 19 6 0 1.357827 10.111269 3.179856 20 6 0 2.141246 9.441443 4.067443 21 6 0 2.642021 7.810336 6.510145 22 6 0 2.259511 7.094429 7.629690 23 6 0 1.765335 5.490816 9.380409 24 6 0 1.654960 6.829088 9.751359 25 6 0 1.266383 7.316580 11.080728 26 6 0 1.070585 6.442377 12.152825 27 6 0 0.701305 6.922775 13.394947 28 6 0 0.523070 8.296161 13.582135 29 6 0 0.719346 9.179064 12.516526 30 6 0 1.088199 8.688666 11.278533 31 6 0 0.141423 8.795939 14.864386 32 1 0 4.951808 8.130027 0.459831 33 1 0 4.647919 5.110966 3.294177 34 1 0 1.280914 6.268636 3.235422 35 1 0 -0.185530 9.941359 1.667700 36 1 0 2.661576 8.883395 6.635256 37 1 0 1.585190 4.618612 9.985945 38 1 0 1.211762 5.378347 12.027309 39 1 0 0.552031 6.243873 14.221576 40 1 0 0.581070 10.239933 12.665591 41 1 0 1.242404 9.360558 10.447418 42 1 0 4.763744 8.531699 5.012543 43 1 0 5.075615 6.831937 5.440415 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046775 0.000000 3 F 5.659373 5.431865 0.000000 4 O 2.787684 4.926854 4.225681 0.000000 5 H 2.760568 4.447954 4.556876 0.964561 0.000000 6 N 6.854663 5.149197 5.402834 4.153452 4.679129 7 N 6.506692 5.189854 3.424267 4.004564 4.627285 8 N 5.342102 5.296784 3.598128 2.868184 3.626191 9 N 2.595711 7.614206 4.745903 4.191350 4.214083 10 N 9.328323 14.554180 11.564816 11.689511 11.572335 11 C 7.256630 5.074548 4.620180 4.568703 5.105623 12 C 5.615005 5.259404 4.833420 3.010034 3.677915 13 C 4.290199 5.763551 2.963172 2.344324 3.189046 14 C 3.325088 4.902454 2.839315 1.409643 1.948157 15 C 4.512375 3.610742 2.359820 2.456474 2.515551 16 C 5.013445 2.341884 3.626485 2.774637 2.483500 17 C 6.300651 1.342844 4.090553 4.157407 3.813900 18 C 7.036795 2.367990 3.630242 5.046527 4.813968 19 C 6.680683 3.600319 2.371264 4.850261 4.806489 20 C 5.529256 4.075039 1.364646 3.751655 3.867880 21 C 2.809328 5.807365 2.868516 2.389998 2.671791 22 C 1.769687 6.640647 4.181887 2.858394 2.949000 23 C 1.690058 8.363910 6.601983 4.428366 4.330447 24 C 2.555296 8.505291 6.069660 4.887236 4.829447 25 C 3.984865 9.724202 7.068497 6.342543 6.260995 26 C 4.674185 10.798847 8.418892 7.288956 7.175972 27 C 6.048744 11.968673 9.429487 8.624465 8.503445 28 C 6.750441 12.171926 9.283234 9.111506 9.006312 29 C 6.299899 11.235601 8.081316 8.380452 8.302837 30 C 4.993980 9.984262 6.883378 7.000261 6.938531 31 C 8.172990 13.477625 10.525036 10.534165 10.421642 32 H 8.281946 5.310255 5.160688 5.578106 6.049533 33 H 5.086065 5.649073 5.461244 2.697017 3.362108 34 H 4.720832 2.551171 4.517285 2.426005 1.986692 35 H 8.016226 2.593566 4.534787 6.083771 5.787622 36 H 3.753034 6.102615 2.209058 3.368145 3.633255 37 H 2.421031 9.123605 7.665465 5.199542 5.056473 38 H 4.384000 10.835309 8.799818 7.132097 7.007882 39 H 6.734823 12.823831 10.452401 9.407468 9.271540 40 H 7.131408 11.589350 8.212891 9.008876 8.943887 41 H 4.942075 9.313148 5.943967 6.566410 6.536817 42 H 4.923087 6.214674 2.327364 3.293053 4.054651 43 H 3.968411 6.627572 3.891338 2.490062 3.436579 6 7 8 9 10 6 N 0.000000 7 N 2.259060 0.000000 8 N 2.184282 1.351393 0.000000 9 N 7.974447 6.879043 6.040421 0.000000 10 N 15.541878 14.286151 13.536880 7.584304 0.000000 11 C 1.357508 1.316788 2.076758 7.940111 15.440312 12 C 1.315762 2.205702 1.345667 6.810379 14.351850 13 C 3.584017 2.421751 1.437811 4.703647 12.133534 14 C 4.255122 3.338852 2.455303 3.765423 11.340049 15 C 4.238800 3.165412 2.849686 4.616771 12.004089 16 C 4.108267 3.689616 3.427904 5.547705 12.852627 17 C 4.707754 4.247463 4.376411 6.592295 13.642141 18 C 5.415648 4.435736 4.862301 6.832173 13.612372 19 C 5.458971 3.961746 4.427993 6.114008 12.848874 20 C 4.904276 3.285301 3.448789 5.019151 12.063372 21 C 5.695788 4.534713 3.753684 2.374251 9.904388 22 C 6.711162 5.799158 4.863111 1.335829 8.877647 23 C 8.500569 7.970114 6.862523 2.299888 7.750549 24 C 8.871336 7.989332 7.030951 1.340655 6.842227 25 C 10.288829 9.284879 8.388735 2.432673 5.374176 26 C 11.309892 10.463043 9.482845 3.708856 4.818762 27 C 12.620629 11.673728 10.743659 4.846347 3.499142 28 C 13.000367 11.837020 11.031141 5.046278 2.586863 29 C 12.128808 10.814455 10.111500 4.202651 3.503084 30 C 10.761237 9.499779 8.763955 2.821364 4.821473 31 C 14.401337 13.182378 12.410203 6.442516 1.158718 32 H 2.145580 2.092181 3.114965 8.855491 16.307082 33 H 2.144341 3.227581 2.127813 6.642880 14.105174 34 H 3.952503 4.091220 3.570899 5.754258 13.084988 35 H 6.226217 5.333040 5.869481 7.740676 14.256771 36 H 6.174934 4.658721 4.145489 2.549095 9.697466 37 H 9.241591 8.880414 7.717383 3.332182 7.687829 38 H 11.177406 10.536525 9.463494 4.063922 5.616826 39 H 13.433279 12.585829 11.605218 5.807122 3.477492 40 H 12.606085 11.144438 10.552267 4.838539 3.483955 41 H 10.139887 8.737402 8.109882 2.454513 5.639452 42 H 4.200688 2.486301 2.045097 4.782586 11.975929 43 H 4.004777 3.236606 2.078585 4.666838 11.942353 11 12 13 14 15 11 C 0.000000 12 C 2.084434 0.000000 13 C 3.453464 2.515629 0.000000 14 C 4.237671 3.203289 1.543472 0.000000 15 C 3.952090 3.586337 2.540925 1.563321 0.000000 16 C 4.043229 3.696160 3.549703 2.561554 1.394295 17 C 4.429616 4.637097 4.679377 3.828375 2.392033 18 C 4.796896 5.408711 5.066604 4.355380 2.792454 19 C 4.665146 5.283155 4.387409 3.831287 2.395127 20 C 4.234241 4.445795 3.129576 2.573428 1.390429 21 C 5.580241 4.613979 2.510601 1.468521 2.417273 22 C 6.775528 5.533780 3.598822 2.560042 3.594562 23 C 8.821877 7.250663 5.670406 4.725820 5.816075 24 C 8.984338 7.651745 5.717167 4.780737 5.730451 25 C 10.335790 9.075702 7.033799 6.144006 6.997954 26 C 11.465548 10.062754 8.149961 7.277698 8.206957 27 C 12.719204 11.380378 9.382503 8.532069 9.396509 28 C 12.955162 11.800614 9.640778 8.811612 9.543695 29 C 11.972288 10.977368 8.722634 7.906723 8.531576 30 C 10.635179 9.607120 7.384775 6.537309 7.205694 31 C 14.322489 13.207259 11.011414 10.203720 10.894564 32 H 1.077017 3.123501 4.436186 5.183848 4.688733 33 H 3.141124 1.076056 2.845628 3.322492 4.000197 34 H 4.243447 3.474967 3.778538 2.786245 2.171986 35 H 5.570922 6.356711 6.137660 5.433741 3.870469 36 H 5.826006 5.203315 2.911947 2.183822 2.662862 37 H 9.667382 7.985657 6.581569 5.669862 6.773960 38 H 11.459802 9.910618 8.188141 7.323537 8.346558 39 H 13.599650 12.175605 10.260623 9.418764 10.327803 40 H 12.341236 11.502421 9.172748 8.397386 8.899658 41 H 9.906476 9.042132 6.747045 5.922082 6.466460 42 H 3.735443 3.332568 1.083582 2.172292 2.846635 43 H 4.123343 2.791381 1.088527 2.146683 3.470732 16 17 18 19 20 16 C 0.000000 17 C 1.383216 0.000000 18 C 2.426820 1.395008 0.000000 19 C 2.766463 2.370254 1.372860 0.000000 20 C 2.396526 2.732308 2.382477 1.360229 0.000000 21 C 3.540082 4.676239 4.974372 4.246677 2.979610 22 C 4.472223 5.646418 6.064304 5.451181 4.267559 23 C 6.402897 7.595488 8.191134 7.743481 6.631468 24 C 6.511330 7.599388 7.964210 7.351575 6.274374 25 C 7.809959 8.808705 9.051994 8.381075 7.380148 26 C 8.930643 9.965305 10.301423 9.698322 8.689886 27 C 10.150124 11.121816 11.366258 10.721268 9.768288 28 C 10.383303 11.253776 11.327435 10.592396 9.719030 29 C 9.442738 10.249263 10.208820 9.404790 8.571911 30 C 8.121803 8.985994 9.014638 8.227093 7.326350 31 C 11.740136 12.562413 12.574153 11.821082 10.999543 32 H 4.681332 4.777184 4.971277 4.923470 4.757513 33 H 4.033405 5.127225 6.057075 5.986719 5.063040 34 H 1.079101 2.123201 3.389747 3.843804 3.391037 35 H 3.388371 2.139211 1.084526 2.167357 3.379729 36 H 3.944260 4.863299 4.851957 3.891944 2.678773 37 H 7.254196 8.450686 9.124817 8.748933 7.654904 38 H 8.975388 10.078274 10.552471 10.034905 8.985108 39 H 11.030934 12.026535 12.330861 11.727132 10.763664 40 H 9.855637 10.564352 10.383494 9.518355 8.774958 41 H 7.453807 8.250213 8.166133 7.307143 6.443488 42 H 4.061426 5.011900 5.103611 4.177805 2.932293 43 H 4.392499 5.618099 6.104478 5.448495 4.159939 21 22 23 24 25 21 C 0.000000 22 C 1.382830 0.000000 23 C 3.793042 2.425036 0.000000 24 C 3.527408 2.222019 1.393111 0.000000 25 C 4.798584 3.597960 2.544298 1.468285 0.000000 26 C 6.015029 4.722020 3.012381 2.501615 1.397126 27 C 7.207957 5.974584 4.393083 3.767488 2.414540 28 C 7.398583 6.315932 5.202661 4.255387 2.787316 29 C 6.453427 5.531635 4.953028 3.747520 2.414459 30 C 5.091498 4.150617 3.779898 2.472146 1.397675 31 C 8.775976 7.728018 6.605674 5.683515 4.215461 32 H 6.484105 7.728377 9.833400 9.944554 11.271535 33 H 4.653244 5.332475 6.745058 7.321541 8.770969 34 H 3.866944 4.577027 6.212932 6.550683 7.914999 35 H 5.998798 7.044754 9.115870 8.855460 9.879403 36 H 1.080505 2.085894 4.455188 3.865689 4.915658 37 H 4.835823 3.483722 1.076971 2.223984 2.929031 38 H 6.196718 4.835470 2.706506 2.735146 2.157718 39 H 8.141746 6.862353 5.047385 4.641310 3.394985 40 H 6.931088 6.170224 5.894830 4.613009 3.395208 41 H 4.456931 3.756253 4.048069 2.657638 2.139977 42 H 2.695345 3.896971 6.108656 5.917753 7.108510 43 H 2.832660 3.576628 5.317905 5.503192 6.823361 26 27 28 29 30 26 C 0.000000 27 C 1.382033 0.000000 28 C 2.404000 1.397496 0.000000 29 C 2.783003 2.421319 1.397700 0.000000 30 C 2.410500 2.783391 2.404166 1.381727 0.000000 31 C 3.708795 2.445703 1.428146 2.448107 3.710288 32 H 12.435360 13.668996 13.850494 12.821003 11.501472 33 H 9.646016 10.994725 11.532647 10.818264 9.445713 34 H 8.921575 10.197048 10.570698 9.742938 8.401506 35 H 11.124682 12.141937 12.048342 10.913154 9.775466 36 H 6.239663 7.306169 7.292269 6.200727 4.906471 37 H 2.878595 4.208529 5.252147 5.286894 4.299200 38 H 1.080668 2.125148 3.377190 3.863580 3.396195 39 H 2.141969 1.080049 2.149793 3.398608 3.863417 40 H 3.863158 3.398522 2.149806 1.080178 2.141855 41 H 3.384334 3.863095 3.387748 2.141901 1.079801 42 H 8.305921 9.452869 9.564346 8.549035 7.266147 43 H 7.826140 9.078403 9.442310 8.634664 7.309620 31 32 33 34 35 31 C 0.000000 32 H 15.201133 0.000000 33 H 12.952115 4.152180 0.000000 34 H 11.954852 4.964287 3.560951 0.000000 35 H 13.250336 5.579616 7.024269 4.254069 0.000000 36 H 8.606823 6.629374 5.416603 4.505780 5.822535 37 H 6.582835 10.696308 7.375804 6.955913 10.032960 38 H 4.568869 12.464600 9.388625 8.837119 11.405920 39 H 2.663615 14.570561 11.724667 11.010334 13.107830 40 H 2.667041 13.135282 11.431053 10.256172 11.028619 41 H 4.586999 10.725007 8.990296 7.846932 8.914021 42 H 10.885517 4.574264 3.829832 4.517711 6.137624 43 H 10.817337 5.148455 2.784063 4.424823 7.182028 36 37 38 39 40 36 H 0.000000 37 H 5.529385 0.000000 38 H 6.592538 2.209936 0.000000 39 H 8.304788 4.652898 2.449323 0.000000 40 H 6.521783 6.307774 4.943702 4.288406 0.000000 41 H 4.095645 4.776663 4.284273 4.943138 2.476077 42 H 2.678805 7.081680 8.471550 10.381664 8.887180 43 H 3.385810 6.143591 7.773639 9.895322 9.166163 41 42 43 41 H 0.000000 42 H 6.528760 0.000000 43 H 6.793931 1.780317 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3366294 0.0584646 0.0557322 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.4918790034 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.4566329595 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-47478.chk" B after Tr= 0.000063 -0.000032 0.000013 Rot= 1.000000 0.000000 -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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 739. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2139 436. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 984. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2925 548. Error on total polarization charges = 0.00602 SCF Done: E(RPW6B95D3) = -1756.79213802 A.U. after 6 cycles NFock= 6 Conv=0.35D-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 -0.000001118 -0.000002261 0.000002304 2 9 -0.000000157 0.000001340 0.000000281 3 9 0.000000895 0.000000073 0.000000944 4 8 -0.000001801 -0.000005319 -0.000002082 5 1 -0.000000767 0.000000516 0.000000236 6 7 0.000000368 -0.000000851 -0.000000997 7 7 0.000000396 -0.000001723 -0.000001703 8 7 -0.000002755 -0.000003582 -0.000000067 9 7 0.000001449 -0.000000886 -0.000001845 10 7 0.000001618 0.000000044 0.000000502 11 6 -0.000001777 0.000002705 -0.000000868 12 6 -0.000001596 0.000000369 0.000000326 13 6 -0.000000051 -0.000002422 0.000001393 14 6 -0.000002345 0.000010731 -0.000002300 15 6 0.000002842 -0.000006862 0.000001895 16 6 0.000000402 0.000003146 -0.000001473 17 6 -0.000002099 0.000000879 0.000000146 18 6 -0.000000335 0.000000558 0.000001270 19 6 0.000001172 0.000000521 0.000000600 20 6 -0.000001318 0.000001188 -0.000001160 21 6 -0.000000577 -0.000002491 -0.000000245 22 6 0.000000668 0.000003518 0.000001918 23 6 0.000000560 0.000000365 -0.000003737 24 6 -0.000000644 0.000000441 0.000002895 25 6 0.000000849 0.000000316 -0.000000037 26 6 0.000000947 -0.000000334 -0.000001824 27 6 0.000000458 0.000001351 0.000001367 28 6 0.000001343 -0.000001183 -0.000000609 29 6 0.000001130 0.000000971 0.000000763 30 6 0.000001518 -0.000001067 -0.000000172 31 6 0.000002352 0.000000539 0.000001050 32 1 -0.000000830 -0.000000575 -0.000000944 33 1 -0.000002064 -0.000000575 0.000000271 34 1 -0.000001190 0.000000051 0.000001711 35 1 -0.000000279 0.000000939 0.000000248 36 1 -0.000000887 0.000000402 0.000000210 37 1 -0.000000479 -0.000000570 0.000000151 38 1 0.000000048 -0.000000304 0.000000093 39 1 0.000000783 -0.000000114 0.000000114 40 1 0.000001852 0.000000076 0.000000418 41 1 0.000001145 0.000000331 0.000000188 42 1 0.000000143 0.000000089 -0.000000604 43 1 0.000000131 -0.000000339 -0.000000628 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010731 RMS 0.000001793 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005115 RMS 0.000000762 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= -1.61D-09 DEPred=-1.29D-09 R= 1.25D+00 Trust test= 1.25D+00 RLast= 3.61D-04 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 0 0 0 1 0 0 1 1 0 -1 1 0 Eigenvalues --- 0.00103 0.00499 0.00563 0.00930 0.01145 Eigenvalues --- 0.01254 0.01518 0.01609 0.01692 0.01838 Eigenvalues --- 0.01862 0.01913 0.02075 0.02118 0.02121 Eigenvalues --- 0.02122 0.02182 0.02187 0.02208 0.02223 Eigenvalues --- 0.02226 0.02247 0.02254 0.02258 0.02296 Eigenvalues --- 0.02319 0.02345 0.02418 0.02462 0.02537 Eigenvalues --- 0.02553 0.02616 0.03700 0.04852 0.05340 Eigenvalues --- 0.05589 0.06392 0.06522 0.06754 0.07352 Eigenvalues --- 0.08133 0.08264 0.09369 0.12708 0.13092 Eigenvalues --- 0.15728 0.15787 0.15921 0.15980 0.15999 Eigenvalues --- 0.16005 0.16009 0.16017 0.16033 0.16097 Eigenvalues --- 0.16451 0.17458 0.20078 0.21859 0.22054 Eigenvalues --- 0.22919 0.22982 0.23298 0.23624 0.23712 Eigenvalues --- 0.23929 0.24361 0.24646 0.24875 0.24953 Eigenvalues --- 0.25038 0.25096 0.25869 0.25997 0.26633 Eigenvalues --- 0.27729 0.29841 0.30765 0.34179 0.34849 Eigenvalues --- 0.34994 0.35434 0.35514 0.35705 0.35807 Eigenvalues --- 0.35871 0.35892 0.35959 0.36015 0.36198 Eigenvalues --- 0.36367 0.36499 0.37145 0.38289 0.38937 Eigenvalues --- 0.40385 0.41137 0.41556 0.42302 0.42955 Eigenvalues --- 0.43972 0.44992 0.45017 0.46118 0.46667 Eigenvalues --- 0.46767 0.47274 0.47354 0.47795 0.49250 Eigenvalues --- 0.50197 0.51048 0.52299 0.52581 0.53652 Eigenvalues --- 0.54181 0.54726 0.55903 0.56489 0.57386 Eigenvalues --- 0.61585 0.68292 1.28827 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-5.42006087D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.02826814D-03 Quartic linear search produced a step of 0.45869. Iteration 1 RMS(Cart)= 0.00014793 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 3.34422 0.00000 0.00001 0.00001 0.00002 3.34424 R2 3.19375 -0.00000 0.00000 -0.00000 -0.00000 3.19374 R3 2.53761 -0.00000 -0.00000 -0.00000 -0.00001 2.53760 R4 2.57881 0.00000 0.00000 0.00001 0.00001 2.57882 R5 1.82276 -0.00000 -0.00000 -0.00000 -0.00001 1.82275 R6 2.66384 0.00001 0.00001 0.00001 0.00002 2.66386 R7 2.56532 0.00000 0.00000 0.00000 0.00000 2.56532 R8 2.48643 0.00000 -0.00000 -0.00000 -0.00000 2.48643 R9 2.55376 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48837 -0.00000 -0.00000 -0.00000 -0.00000 2.48837 R11 2.54294 -0.00000 0.00000 -0.00000 0.00000 2.54294 R12 2.71707 0.00000 -0.00000 0.00000 0.00000 2.71707 R13 2.52435 -0.00000 -0.00000 -0.00001 -0.00001 2.52434 R14 2.53347 0.00000 0.00000 0.00000 0.00000 2.53347 R15 2.18966 0.00000 0.00000 0.00000 0.00000 2.18966 R16 2.03527 0.00000 -0.00000 -0.00000 -0.00000 2.03527 R17 2.03345 0.00000 -0.00000 -0.00000 -0.00000 2.03345 R18 2.91674 -0.00000 -0.00000 -0.00000 -0.00001 2.91673 R19 2.04767 0.00000 -0.00000 -0.00000 -0.00000 2.04767 R20 2.05702 -0.00000 -0.00000 -0.00000 -0.00000 2.05702 R21 2.95425 -0.00001 -0.00001 -0.00002 -0.00002 2.95423 R22 2.77510 0.00000 0.00000 0.00000 0.00001 2.77511 R23 2.63484 -0.00000 -0.00000 -0.00000 -0.00000 2.63483 R24 2.62753 0.00000 0.00000 0.00000 0.00001 2.62754 R25 2.61390 0.00000 0.00000 0.00000 0.00000 2.61390 R26 2.03921 0.00000 -0.00000 0.00000 -0.00000 2.03920 R27 2.63618 -0.00000 0.00000 0.00000 0.00000 2.63619 R28 2.59433 0.00000 0.00000 0.00000 0.00000 2.59433 R29 2.04946 0.00000 -0.00000 -0.00000 -0.00000 2.04946 R30 2.57046 -0.00000 -0.00000 -0.00000 -0.00000 2.57046 R31 2.61317 -0.00000 -0.00000 0.00000 -0.00000 2.61317 R32 2.04186 0.00000 -0.00000 -0.00000 -0.00000 2.04186 R33 2.63260 0.00000 -0.00000 0.00000 -0.00000 2.63260 R34 2.03518 0.00000 -0.00000 0.00000 -0.00000 2.03518 R35 2.77466 -0.00000 0.00000 -0.00000 0.00000 2.77466 R36 2.64019 -0.00000 0.00000 -0.00000 -0.00000 2.64019 R37 2.64122 -0.00000 0.00000 0.00000 0.00000 2.64122 R38 2.61166 0.00000 -0.00000 0.00000 0.00000 2.61166 R39 2.04217 0.00000 -0.00000 -0.00000 -0.00000 2.04216 R40 2.64089 -0.00000 0.00000 -0.00000 0.00000 2.64089 R41 2.04100 0.00000 -0.00000 -0.00000 -0.00000 2.04100 R42 2.64127 0.00000 0.00000 0.00000 0.00000 2.64127 R43 2.69880 0.00000 -0.00000 -0.00000 -0.00000 2.69880 R44 2.61109 0.00000 -0.00000 -0.00000 -0.00000 2.61108 R45 2.04124 -0.00000 -0.00000 -0.00000 -0.00000 2.04124 R46 2.04053 0.00000 -0.00000 -0.00000 -0.00000 2.04053 A1 1.55286 -0.00000 -0.00000 -0.00000 -0.00000 1.55286 A2 1.89949 -0.00000 -0.00000 -0.00000 -0.00001 1.89949 A3 1.78828 0.00000 0.00000 0.00000 0.00000 1.78828 A4 1.78391 0.00000 0.00000 0.00000 0.00000 1.78391 A5 1.91521 -0.00000 -0.00000 -0.00000 -0.00000 1.91521 A6 2.10282 -0.00000 -0.00000 -0.00000 -0.00001 2.10281 A7 2.25648 0.00000 0.00000 0.00001 0.00002 2.25650 A8 1.95893 0.00000 0.00000 0.00001 0.00001 1.95894 A9 2.01198 -0.00000 -0.00000 -0.00000 -0.00000 2.01197 A10 2.15007 0.00000 0.00000 -0.00000 0.00000 2.15007 A11 2.12111 0.00000 -0.00000 0.00000 0.00000 2.12112 A12 1.92524 -0.00000 0.00000 0.00000 0.00000 1.92524 A13 2.21875 0.00000 0.00000 0.00000 0.00001 2.21876 A14 2.13919 -0.00000 -0.00000 -0.00000 -0.00001 2.13918 A15 1.93450 -0.00000 -0.00000 -0.00000 -0.00000 1.93449 A16 1.87757 0.00000 -0.00000 -0.00001 -0.00001 1.87756 A17 1.91909 0.00000 0.00001 0.00001 0.00001 1.91910 A18 1.92571 0.00000 0.00000 -0.00000 -0.00000 1.92571 A19 1.88580 0.00000 0.00000 0.00001 0.00001 1.88580 A20 1.92151 -0.00000 -0.00000 -0.00000 -0.00001 1.92151 A21 1.83265 -0.00000 -0.00000 -0.00001 -0.00001 1.83263 A22 1.94308 -0.00000 0.00000 -0.00001 -0.00001 1.94308 A23 1.95933 0.00000 -0.00001 0.00000 -0.00001 1.95933 A24 1.91534 0.00000 0.00000 0.00000 0.00001 1.91534 A25 1.97054 -0.00000 0.00001 0.00001 0.00001 1.97055 A26 1.84486 0.00000 0.00000 0.00001 0.00001 1.84487 A27 2.09275 0.00000 0.00000 0.00000 0.00001 2.09276 A28 2.11351 -0.00000 -0.00000 0.00000 -0.00000 2.11351 A29 2.07288 -0.00000 -0.00000 -0.00000 -0.00000 2.07288 A30 2.07530 0.00000 0.00000 0.00000 0.00000 2.07530 A31 2.13495 -0.00000 -0.00000 -0.00001 -0.00001 2.13494 A32 2.07043 0.00000 0.00000 0.00001 0.00001 2.07044 A33 2.06678 0.00000 0.00000 0.00000 0.00000 2.06678 A34 2.08972 0.00000 0.00000 0.00000 0.00000 2.08973 A35 2.12474 -0.00000 -0.00000 -0.00000 -0.00000 2.12474 A36 2.05627 0.00000 0.00000 0.00000 0.00000 2.05627 A37 2.07204 -0.00000 -0.00000 -0.00000 -0.00001 2.07204 A38 2.15264 0.00000 0.00000 0.00000 0.00000 2.15264 A39 2.11737 -0.00000 -0.00000 -0.00000 -0.00000 2.11737 A40 2.05699 -0.00000 -0.00000 -0.00000 -0.00000 2.05698 A41 2.11133 0.00000 -0.00000 -0.00000 -0.00000 2.11133 A42 2.11337 0.00000 0.00000 0.00000 0.00001 2.11338 A43 2.22921 0.00000 -0.00000 0.00001 0.00001 2.22922 A44 2.04356 -0.00000 0.00000 -0.00000 -0.00000 2.04355 A45 2.01021 -0.00000 0.00000 -0.00001 -0.00000 2.01020 A46 1.96628 -0.00000 -0.00000 -0.00000 -0.00000 1.96628 A47 2.19193 0.00000 -0.00000 0.00000 0.00000 2.19193 A48 2.12377 -0.00000 0.00000 0.00000 0.00000 2.12378 A49 1.94757 0.00000 0.00000 0.00000 0.00001 1.94757 A50 2.10237 -0.00000 -0.00000 -0.00001 -0.00001 2.10236 A51 2.23321 -0.00000 -0.00000 0.00000 0.00000 2.23321 A52 1.99909 -0.00000 -0.00000 -0.00000 -0.00000 1.99909 A53 2.09329 -0.00000 0.00000 -0.00000 -0.00000 2.09328 A54 2.19075 0.00000 0.00000 0.00001 0.00001 2.19075 A55 2.12245 -0.00000 0.00000 0.00000 0.00001 2.12246 A56 2.08037 -0.00000 -0.00000 -0.00000 -0.00000 2.08037 A57 2.08036 0.00000 -0.00000 -0.00000 -0.00000 2.08035 A58 2.10554 -0.00000 0.00000 -0.00000 0.00000 2.10554 A59 2.10441 0.00000 0.00000 0.00000 0.00001 2.10442 A60 2.07321 0.00000 -0.00000 -0.00000 -0.00001 2.07321 A61 2.08986 0.00000 0.00000 0.00000 0.00000 2.08986 A62 2.10170 -0.00000 -0.00000 -0.00000 -0.00000 2.10170 A63 2.09162 0.00000 0.00000 0.00000 0.00000 2.09162 A64 2.09527 0.00000 -0.00000 -0.00000 -0.00000 2.09527 A65 2.09238 -0.00000 -0.00000 -0.00000 -0.00000 2.09238 A66 2.09554 -0.00000 0.00000 0.00000 0.00000 2.09554 A67 2.09023 -0.00000 -0.00000 -0.00000 -0.00000 2.09023 A68 2.09117 0.00000 0.00000 0.00000 0.00000 2.09117 A69 2.10179 0.00000 -0.00000 0.00000 -0.00000 2.10179 A70 2.10511 0.00000 0.00000 0.00000 0.00000 2.10512 A71 2.07568 0.00000 -0.00000 -0.00000 -0.00000 2.07568 A72 2.10239 -0.00000 -0.00000 -0.00000 -0.00000 2.10239 A73 3.14039 -0.00000 -0.00000 -0.00000 -0.00000 3.14039 A74 3.14134 -0.00000 -0.00000 -0.00001 -0.00001 3.14133 D1 -0.00330 0.00000 -0.00002 0.00002 -0.00000 -0.00330 D2 3.08612 0.00000 -0.00002 0.00000 -0.00001 3.08610 D3 -0.00232 -0.00000 0.00002 -0.00002 0.00000 -0.00231 D4 3.13032 -0.00000 0.00001 0.00002 0.00003 3.13035 D5 -2.86300 -0.00000 0.00000 -0.00004 -0.00003 -2.86303 D6 -0.79148 -0.00000 0.00001 -0.00005 -0.00004 -0.79152 D7 1.27291 0.00000 0.00000 -0.00004 -0.00004 1.27288 D8 0.00408 0.00000 -0.00002 0.00004 0.00002 0.00410 D9 3.13865 0.00000 0.00000 0.00001 0.00001 3.13866 D10 -0.01311 -0.00000 0.00001 -0.00004 -0.00003 -0.01314 D11 3.13017 -0.00000 0.00001 -0.00001 -0.00001 3.13016 D12 -0.01428 -0.00000 -0.00002 0.00001 -0.00001 -0.01429 D13 -3.02736 -0.00000 -0.00003 -0.00003 -0.00006 -3.02742 D14 0.00632 -0.00000 0.00002 -0.00003 -0.00001 0.00631 D15 -3.12838 0.00000 0.00000 0.00000 0.00001 -3.12837 D16 0.01816 0.00000 0.00001 0.00002 0.00003 0.01819 D17 -3.12503 0.00000 0.00001 -0.00000 0.00001 -3.12502 D18 3.01657 0.00000 0.00002 0.00006 0.00008 3.01665 D19 -0.12663 0.00000 0.00002 0.00004 0.00006 -0.12656 D20 1.74098 0.00000 0.00001 0.00006 0.00007 1.74105 D21 -0.36572 0.00000 0.00002 0.00006 0.00008 -0.36564 D22 -2.45831 0.00000 0.00002 0.00007 0.00008 -2.45822 D23 -1.24412 0.00000 0.00000 0.00001 0.00001 -1.24411 D24 2.93237 -0.00000 0.00000 0.00001 0.00002 2.93239 D25 0.83978 0.00000 0.00000 0.00002 0.00002 0.83980 D26 0.00822 -0.00000 0.00001 -0.00002 -0.00000 0.00822 D27 -3.08352 -0.00000 0.00001 0.00000 0.00001 -3.08351 D28 -0.01023 0.00000 0.00000 0.00000 0.00001 -0.01022 D29 -3.14068 -0.00000 -0.00001 -0.00000 -0.00001 -3.14069 D30 1.21086 -0.00000 -0.00000 -0.00003 -0.00003 1.21083 D31 -0.87924 0.00000 -0.00000 -0.00001 -0.00001 -0.87925 D32 -2.93228 -0.00000 -0.00001 -0.00003 -0.00004 -2.93232 D33 -2.99441 -0.00000 -0.00000 -0.00003 -0.00004 -2.99445 D34 1.19868 0.00000 -0.00001 -0.00002 -0.00003 1.19865 D35 -0.85437 -0.00000 -0.00001 -0.00003 -0.00005 -0.85442 D36 -0.89293 -0.00000 -0.00001 -0.00004 -0.00004 -0.89297 D37 -2.98302 0.00000 -0.00001 -0.00002 -0.00003 -2.98305 D38 1.24712 -0.00000 -0.00002 -0.00004 -0.00005 1.24707 D39 -0.07074 0.00000 -0.00001 -0.00001 -0.00002 -0.07076 D40 -3.11471 0.00000 -0.00001 -0.00001 -0.00002 -3.11473 D41 1.95053 -0.00000 -0.00001 -0.00002 -0.00004 1.95049 D42 -1.09344 -0.00000 -0.00001 -0.00003 -0.00004 -1.09348 D43 -2.20279 -0.00000 -0.00001 -0.00001 -0.00002 -2.20280 D44 1.03643 -0.00000 -0.00000 -0.00001 -0.00001 1.03641 D45 0.08858 0.00000 0.00001 0.00010 0.00011 0.08869 D46 -3.02979 0.00000 0.00001 0.00008 0.00009 -3.02970 D47 -1.97900 0.00000 0.00002 0.00010 0.00013 -1.97888 D48 1.18581 0.00000 0.00002 0.00008 0.00010 1.18591 D49 2.21017 0.00000 0.00002 0.00009 0.00011 2.21028 D50 -0.90820 0.00000 0.00001 0.00007 0.00008 -0.90812 D51 -3.07612 -0.00000 0.00000 0.00001 0.00001 -3.07611 D52 -0.01169 0.00000 0.00000 0.00003 0.00003 -0.01166 D53 -0.02989 -0.00000 0.00000 0.00001 0.00001 -0.02988 D54 3.03455 0.00000 0.00000 0.00003 0.00003 3.03458 D55 0.05175 -0.00000 -0.00000 -0.00002 -0.00002 0.05173 D56 3.13507 0.00000 -0.00001 -0.00002 -0.00002 3.13505 D57 -2.99330 -0.00000 -0.00000 -0.00002 -0.00002 -2.99333 D58 0.09002 -0.00000 -0.00000 -0.00002 -0.00002 0.09000 D59 3.13999 -0.00000 0.00000 -0.00000 0.00000 3.13999 D60 -0.06869 0.00000 0.00000 0.00000 0.00000 -0.06869 D61 0.07267 -0.00000 0.00000 -0.00002 -0.00002 0.07266 D62 -3.13601 -0.00000 0.00000 -0.00002 -0.00001 -3.13602 D63 -3.10265 0.00000 -0.00000 -0.00000 -0.00000 -3.10265 D64 0.10832 0.00000 -0.00000 -0.00001 -0.00001 0.10831 D65 0.10690 0.00000 -0.00000 -0.00000 -0.00000 0.10689 D66 -2.96533 -0.00000 -0.00000 -0.00001 -0.00001 -2.96534 D67 -0.04617 -0.00000 -0.00000 -0.00001 -0.00001 -0.04618 D68 3.02260 0.00000 -0.00000 -0.00000 -0.00000 3.02260 D69 3.02999 0.00000 0.00000 0.00002 0.00002 3.03001 D70 -0.05152 0.00000 0.00001 0.00002 0.00002 -0.05150 D71 0.09406 -0.00000 -0.00001 -0.00000 -0.00001 0.09405 D72 -3.10412 -0.00000 -0.00000 -0.00002 -0.00002 -3.10414 D73 -3.07038 -0.00000 -0.00000 0.00002 0.00002 -3.07037 D74 0.01462 -0.00000 -0.00000 0.00000 0.00000 0.01463 D75 0.00763 0.00000 -0.00002 0.00001 -0.00001 0.00763 D76 3.13736 0.00000 -0.00001 0.00002 0.00001 3.13738 D77 -3.12417 -0.00000 -0.00001 -0.00002 -0.00003 -3.12420 D78 0.00556 -0.00000 0.00000 -0.00002 -0.00001 0.00555 D79 -3.06070 -0.00000 -0.00006 -0.00022 -0.00029 -3.06099 D80 0.08073 -0.00000 -0.00006 -0.00022 -0.00028 0.08045 D81 0.09334 -0.00000 -0.00007 -0.00023 -0.00030 0.09304 D82 -3.04841 -0.00000 -0.00007 -0.00023 -0.00030 -3.04871 D83 -3.13843 -0.00000 -0.00000 -0.00000 -0.00000 -3.13844 D84 0.01041 -0.00000 -0.00001 -0.00002 -0.00003 0.01038 D85 0.00332 -0.00000 -0.00000 -0.00001 -0.00001 0.00331 D86 -3.13102 -0.00000 -0.00001 -0.00003 -0.00003 -3.13106 D87 3.13866 0.00000 0.00000 0.00000 0.00000 3.13867 D88 -0.00176 0.00000 0.00000 0.00000 0.00000 -0.00176 D89 -0.00308 0.00000 0.00000 0.00001 0.00001 -0.00308 D90 3.13967 0.00000 0.00000 0.00001 0.00001 3.13968 D91 -0.00120 -0.00000 0.00000 0.00000 0.00000 -0.00119 D92 -3.14032 -0.00000 -0.00000 -0.00000 -0.00001 -3.14032 D93 3.13327 0.00000 0.00001 0.00002 0.00003 3.13330 D94 -0.00585 0.00000 0.00000 0.00001 0.00002 -0.00583 D95 -0.00119 0.00000 0.00000 0.00000 0.00000 -0.00119 D96 3.14154 0.00000 -0.00000 0.00000 0.00000 3.14154 D97 3.13794 0.00000 0.00000 0.00001 0.00001 3.13796 D98 -0.00251 0.00000 0.00000 0.00001 0.00001 -0.00250 D99 0.00142 -0.00000 -0.00000 -0.00000 -0.00000 0.00142 D100 -3.14100 0.00000 -0.00000 -0.00000 -0.00000 -3.14100 D101 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D102 -0.00055 -0.00000 0.00000 0.00000 0.00000 -0.00054 D103 0.00074 0.00000 -0.00000 -0.00000 -0.00000 0.00073 D104 3.14114 0.00000 -0.00000 -0.00000 -0.00000 3.14114 D105 -3.14002 -0.00000 -0.00000 -0.00000 -0.00001 -3.14003 D106 0.00039 -0.00000 -0.00000 -0.00000 -0.00001 0.00038 Item Value Threshold Converged? Maximum Force 0.000005 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000730 0.000006 NO RMS Displacement 0.000148 0.000004 NO Predicted change in Energy=-7.801707D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230490 5.330052 7.763599 2 9 0 -0.203864 7.355476 1.468251 3 9 0 3.055186 10.102332 4.835531 4 8 0 2.795949 5.892436 5.092397 5 1 0 1.848793 5.713614 5.056487 6 7 0 4.825276 6.250031 1.486122 7 7 0 4.794738 8.246448 2.542879 8 7 0 4.713317 7.233227 3.433396 9 7 0 1.924422 7.702722 8.770816 10 7 0 -0.168427 9.200099 15.905202 11 6 0 4.864128 7.603960 1.395568 12 6 0 4.719666 6.055150 2.783078 13 6 0 4.478264 7.503223 4.825931 14 6 0 2.992910 7.285228 5.184388 15 6 0 2.086394 8.055921 4.170387 16 6 0 1.291202 7.347094 3.270784 17 6 0 0.557170 8.048053 2.331028 18 6 0 0.529488 9.442670 2.312762 19 6 0 1.357741 10.111262 3.179784 20 6 0 2.141126 9.441454 4.067412 21 6 0 2.641874 7.810362 6.510123 22 6 0 2.259465 7.094438 7.629691 23 6 0 1.765528 5.490810 9.380466 24 6 0 1.655001 6.829077 9.751386 25 6 0 1.266417 7.316565 11.080754 26 6 0 1.070418 6.442345 12.152802 27 6 0 0.701140 6.922747 13.394923 28 6 0 0.523106 8.296153 13.582162 29 6 0 0.719577 9.179072 12.516600 30 6 0 1.088426 8.688670 11.278609 31 6 0 0.141463 8.795931 14.864412 32 1 0 4.952029 8.129996 0.459873 33 1 0 4.647833 5.110984 3.294240 34 1 0 1.280936 6.268623 3.235355 35 1 0 -0.185533 9.941305 1.667547 36 1 0 2.661321 8.883424 6.635215 37 1 0 1.585525 4.618599 9.986034 38 1 0 1.211412 5.378298 12.027249 39 1 0 0.551707 6.243831 14.221510 40 1 0 0.581456 10.239956 12.665702 41 1 0 1.242778 9.360574 10.447531 42 1 0 4.763628 8.531764 5.012531 43 1 0 5.075524 6.832031 5.440482 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046973 0.000000 3 F 5.659361 5.431869 0.000000 4 O 2.787713 4.926844 4.225685 0.000000 5 H 2.760664 4.447982 4.556869 0.964558 0.000000 6 N 6.854633 5.149231 5.402960 4.153463 4.679177 7 N 6.506662 5.189863 3.424412 4.004568 4.627317 8 N 5.342018 5.296735 3.598214 2.868153 3.626175 9 N 2.595713 7.614305 4.745864 4.191356 4.214085 10 N 9.328331 14.554361 11.564745 11.689522 11.572354 11 C 7.256620 5.074601 4.620333 4.568722 5.105681 12 C 5.614922 5.259350 4.833502 3.010002 3.677899 13 C 4.290111 5.763521 2.963210 2.344317 3.189040 14 C 3.325105 4.902446 2.839305 1.409655 1.948161 15 C 4.512460 3.610740 2.359824 2.456469 2.515557 16 C 5.013592 2.341883 3.626488 2.774629 2.483526 17 C 6.300822 1.342840 4.090560 4.157400 3.813924 18 C 7.036949 2.367991 3.630243 5.046521 4.813984 19 C 6.680795 3.600321 2.371264 4.850260 4.806501 20 C 5.529323 4.075036 1.364651 3.751655 3.867883 21 C 2.809338 5.807376 2.868486 2.390006 2.671776 22 C 1.769698 6.640744 4.181857 2.858407 2.949018 23 C 1.690057 8.364127 6.601954 4.428387 4.330516 24 C 2.555301 8.505457 6.069625 4.887253 4.829481 25 C 3.984870 9.724374 7.068452 6.342558 6.261023 26 C 4.674192 10.798946 8.418863 7.288977 7.175974 27 C 6.048752 11.968784 9.429448 8.624483 8.503448 28 C 6.750451 12.172107 9.283171 9.111519 9.006336 29 C 6.299908 11.235847 8.081232 8.380459 8.302880 30 C 4.993988 9.984515 6.883302 7.000270 6.938582 31 C 8.172998 13.477807 10.524966 10.534176 10.421662 32 H 8.281961 5.310362 5.160862 5.578139 6.049614 33 H 5.085932 5.648978 5.461287 2.696944 3.362038 34 H 4.720970 2.551183 4.517283 2.425981 1.986710 35 H 8.016400 2.593562 4.534789 6.083763 5.787639 36 H 3.753041 6.102575 2.209011 3.368149 3.633219 37 H 2.421025 9.123872 7.665436 5.199564 5.056560 38 H 4.384012 10.835344 8.799819 7.132129 7.007868 39 H 6.734829 12.823894 10.452371 9.407487 9.271527 40 H 7.131416 11.589645 8.212787 9.008877 8.943941 41 H 4.942082 9.313467 5.943869 6.566414 6.536890 42 H 4.923020 6.214624 2.327399 3.293052 4.054647 43 H 3.968254 6.627560 3.891349 2.490074 3.436583 6 7 8 9 10 6 N 0.000000 7 N 2.259059 0.000000 8 N 2.184281 1.351394 0.000000 9 N 7.974461 6.879066 6.040398 0.000000 10 N 15.541873 14.286151 13.536836 7.584300 0.000000 11 C 1.357510 1.316787 2.076760 7.940146 15.440328 12 C 1.315761 2.205702 1.345667 6.810351 14.351804 13 C 3.584024 2.421748 1.437811 4.703618 12.133481 14 C 4.255158 3.338876 2.455295 3.765426 11.340045 15 C 4.238867 3.165471 2.849685 4.616810 12.004134 16 C 4.108314 3.689640 3.427868 5.547774 12.852730 17 C 4.707810 4.247495 4.376381 6.592382 13.642283 18 C 5.415724 4.435792 4.862291 6.832256 13.612507 19 C 5.459065 3.961833 4.428012 6.114068 12.848955 20 C 4.904375 3.285407 3.448827 5.019179 12.063397 21 C 5.695828 4.534756 3.753692 2.374249 9.904377 22 C 6.711173 5.799171 4.863079 1.335825 8.877643 23 C 8.500538 7.970084 6.862442 2.299886 7.750560 24 C 8.871331 7.989333 7.030905 1.340656 6.842228 25 C 10.288826 9.284882 8.388691 2.432674 5.374177 26 C 11.309907 10.463076 9.482839 3.708867 4.818760 27 C 12.620641 11.673756 10.743648 4.846353 3.499140 28 C 13.000363 11.837021 11.031097 5.046275 2.586862 29 C 12.128788 10.814427 10.111422 4.202637 3.503086 30 C 10.761217 9.499751 8.763875 2.821348 4.821473 31 C 14.401331 13.182377 12.410157 6.442512 1.158718 32 H 2.145582 2.092180 3.114967 8.855549 16.307126 33 H 2.144343 3.227578 2.127809 6.642812 14.105091 34 H 3.952532 4.091224 3.570843 5.754306 13.085076 35 H 6.226285 5.333090 5.869467 7.740775 14.256945 36 H 6.174999 4.658800 4.145537 2.549092 9.697443 37 H 9.241539 8.880365 7.717280 3.332179 7.687851 38 H 11.177445 10.536592 9.463530 4.063949 5.616818 39 H 13.433300 12.585873 11.605227 5.807131 3.477490 40 H 12.606051 11.144387 10.552164 4.838517 3.483961 41 H 10.139853 8.737346 8.109768 2.454483 5.639452 42 H 4.200674 2.486273 2.045091 4.782584 11.975897 43 H 4.004786 3.236590 2.078592 4.666763 11.942242 11 12 13 14 15 11 C 0.000000 12 C 2.084435 0.000000 13 C 3.453467 2.515639 0.000000 14 C 4.237712 3.203290 1.543467 0.000000 15 C 3.952176 3.586340 2.540916 1.563310 0.000000 16 C 4.043293 3.696125 3.549680 2.561547 1.394293 17 C 4.429694 4.637066 4.679354 3.828367 2.392034 18 C 4.796999 5.408704 5.066587 4.355369 2.792454 19 C 4.665269 5.283177 4.387406 3.831277 2.395132 20 C 4.234368 4.445834 3.129586 2.573419 1.390432 21 C 5.580294 4.613984 2.510610 1.468524 2.417275 22 C 6.775557 5.533748 3.598783 2.560048 3.594605 23 C 8.821866 7.250582 5.670320 4.725830 5.816156 24 C 8.984355 7.651695 5.717113 4.780747 5.730514 25 C 10.335809 9.075655 7.033748 6.144013 6.998013 26 C 11.465586 10.062736 8.149964 7.277720 8.206996 27 C 12.719239 11.380357 9.382496 8.532085 9.396546 28 C 12.955179 11.800568 9.640725 8.811611 9.543745 29 C 11.972286 10.977297 8.722533 7.906707 8.531643 30 C 10.635178 9.607048 7.384669 6.537295 7.205770 31 C 14.322504 13.207212 11.011359 10.203716 10.894610 32 H 1.077017 3.123502 4.436188 5.183900 4.688845 33 H 3.141126 1.076056 2.845635 3.322464 4.000157 34 H 4.243490 3.474908 3.778502 2.786229 2.171976 35 H 5.571017 6.356696 6.137641 5.433730 3.870470 36 H 5.826087 5.203353 2.912000 2.183823 2.662833 37 H 9.667353 7.985554 6.581463 5.669871 6.774053 38 H 11.459867 9.910634 8.188199 7.323582 8.346588 39 H 13.599696 12.175599 10.260644 9.418787 10.327827 40 H 12.341219 11.502332 9.172613 8.397356 8.899732 41 H 9.906458 9.042036 6.746889 5.922052 6.466556 42 H 3.735417 3.332569 1.083582 2.172287 2.846614 43 H 4.123335 2.791411 1.088527 2.146684 3.470727 16 17 18 19 20 16 C 0.000000 17 C 1.383216 0.000000 18 C 2.426819 1.395011 0.000000 19 C 2.766466 2.370260 1.372860 0.000000 20 C 2.396525 2.732308 2.382472 1.360227 0.000000 21 C 3.540092 4.676251 4.974378 4.246680 2.979605 22 C 4.472297 5.646505 6.064383 5.451239 4.267589 23 C 6.403046 7.595669 8.191302 7.743599 6.631531 24 C 6.511443 7.599529 7.964343 7.351670 6.274423 25 C 7.810070 8.808849 9.052131 8.381169 7.380192 26 C 8.930709 9.965388 10.301501 9.698379 8.689913 27 C 10.150194 11.121907 11.366343 10.721325 9.768311 28 C 10.383410 11.253920 11.327573 10.592483 9.719062 29 C 9.442882 10.249462 10.209012 9.404912 8.571956 30 C 8.121958 8.986202 9.014840 8.227227 7.326406 31 C 11.740240 12.562557 12.574289 11.821165 10.999570 32 H 4.681432 4.777313 4.971436 4.923641 4.757671 33 H 4.033325 5.127151 6.057026 5.986701 5.063037 34 H 1.079101 2.123208 3.389752 3.843808 3.391032 35 H 3.388369 2.139210 1.084526 2.167359 3.379726 36 H 3.944228 4.863262 4.851913 3.891903 2.678733 37 H 7.254371 8.450904 9.125019 8.749072 7.654979 38 H 8.975422 10.078309 10.552506 10.034938 8.985132 39 H 11.030977 12.026588 12.330910 11.727166 10.763677 40 H 9.855805 10.564588 10.383725 9.518499 8.775008 41 H 7.454003 8.250479 8.166394 7.307318 6.443562 42 H 4.061388 5.011858 5.103571 4.177779 2.932286 43 H 4.392491 5.618090 6.104466 5.448488 4.159940 21 22 23 24 25 21 C 0.000000 22 C 1.382829 0.000000 23 C 3.793043 2.425038 0.000000 24 C 3.527410 2.222022 1.393111 0.000000 25 C 4.798582 3.597961 2.544302 1.468286 0.000000 26 C 6.015045 4.722032 3.012382 2.501619 1.397126 27 C 7.207966 5.974592 4.393089 3.767491 2.414541 28 C 7.398574 6.315929 5.202673 4.255390 2.787318 29 C 6.453400 5.531621 4.953042 3.747520 2.414461 30 C 5.091472 4.150603 3.779910 2.472145 1.397676 31 C 8.775964 7.728014 6.605685 5.683515 4.215461 32 H 6.484173 7.728426 9.833416 9.944596 11.271580 33 H 4.653215 5.332403 6.744931 7.321449 8.770881 34 H 3.866938 4.577082 6.213068 6.550777 7.915092 35 H 5.998807 7.044844 9.116066 8.855618 9.879569 36 H 1.080504 2.085891 4.455185 3.865687 4.915651 37 H 4.835823 3.483723 1.076971 2.223983 2.929038 38 H 6.196760 4.835501 2.706504 2.735157 2.157720 39 H 8.141764 6.862365 5.047386 4.641313 3.394984 40 H 6.931047 6.170203 5.894844 4.613007 3.395209 41 H 4.456884 3.756228 4.048082 2.657634 2.139977 42 H 2.695374 3.896955 6.108589 5.917723 7.108482 43 H 2.832651 3.576546 5.317746 5.503079 6.823250 26 27 28 29 30 26 C 0.000000 27 C 1.382033 0.000000 28 C 2.404001 1.397497 0.000000 29 C 2.783004 2.421320 1.397701 0.000000 30 C 2.410500 2.783389 2.404165 1.381726 0.000000 31 C 3.708794 2.445701 1.428144 2.448107 3.710287 32 H 12.435419 13.669053 13.850539 12.821033 11.501504 33 H 9.645960 10.994665 11.532562 10.818154 9.445600 34 H 8.921623 10.197100 10.570789 9.743066 8.401643 35 H 11.124779 12.142044 12.048516 10.913395 9.775714 36 H 6.239679 7.306176 7.292250 6.200683 4.906428 37 H 2.878589 4.208535 5.252169 5.286923 4.299225 38 H 1.080667 2.125143 3.377188 3.863580 3.396196 39 H 2.141967 1.080048 2.149793 3.398608 3.863415 40 H 3.863158 3.398523 2.149807 1.080177 2.141853 41 H 3.384333 3.863093 3.387746 2.141898 1.079801 42 H 8.305958 9.452895 9.564314 8.548942 7.266048 43 H 7.826108 9.078359 9.442198 8.634485 7.309431 31 32 33 34 35 31 C 0.000000 32 H 15.201176 0.000000 33 H 12.952030 4.152181 0.000000 34 H 11.954942 4.964367 3.560842 0.000000 35 H 13.250511 5.579773 7.024213 4.254074 0.000000 36 H 8.606800 6.629468 5.416609 4.505740 5.822492 37 H 6.582856 10.696308 7.375654 6.956078 10.033198 38 H 4.568862 12.464680 9.388604 8.837132 11.405959 39 H 2.663614 14.570625 11.724624 11.010358 13.107892 40 H 2.667044 13.135300 11.430926 10.256325 11.028911 41 H 4.586998 10.725026 8.990161 7.847108 8.914339 42 H 10.885483 4.574233 3.829840 4.517666 6.137583 43 H 10.817223 5.148439 2.784112 4.424807 7.182016 36 37 38 39 40 36 H 0.000000 37 H 5.529381 0.000000 38 H 6.592585 2.209901 0.000000 39 H 8.304806 4.652894 2.449314 0.000000 40 H 6.521717 6.307807 4.943701 4.288407 0.000000 41 H 4.095570 4.776692 4.284275 4.943135 2.476074 42 H 2.678892 7.081591 8.471650 10.381725 8.887041 43 H 3.385850 6.143404 7.773687 9.895320 9.165937 41 42 43 41 H 0.000000 42 H 6.528594 0.000000 43 H 6.793675 1.780313 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3366275 0.0584642 0.0557317 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.4857544364 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.4505085102 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-47478.chk" B after Tr= 0.000215 -0.000106 0.000050 Rot= 1.000000 0.000002 -0.000001 -0.000008 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 3.55D-15 for 1276. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2778 86. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 10. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 1690 217. Error on total polarization charges = 0.00602 SCF Done: E(RPW6B95D3) = -1756.79213802 A.U. after 6 cycles NFock= 6 Conv=0.59D-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 -0.000001723 0.000001416 0.000000550 2 9 -0.000001540 0.000000379 -0.000000959 3 9 0.000000141 -0.000000960 -0.000000978 4 8 0.000002258 -0.000000129 0.000000424 5 1 -0.000003908 -0.000000026 0.000000833 6 7 -0.000004240 0.000000323 -0.000002818 7 7 0.000001236 -0.000001330 -0.000000209 8 7 -0.000003286 -0.000001669 -0.000002078 9 7 0.000000640 0.000000439 0.000000959 10 7 0.000002373 -0.000000163 -0.000000241 11 6 -0.000000062 0.000000180 -0.000000140 12 6 0.000002815 0.000000509 0.000002836 13 6 -0.000000613 -0.000000741 0.000000750 14 6 -0.000006169 0.000002200 -0.000000420 15 6 0.000002303 -0.000002135 0.000001075 16 6 0.000000016 0.000001625 -0.000001332 17 6 -0.000000088 0.000004461 0.000002249 18 6 -0.000000570 -0.000001778 0.000000496 19 6 -0.000000582 0.000000545 -0.000000335 20 6 0.000001446 0.000000195 0.000001241 21 6 0.000001167 -0.000002411 -0.000000800 22 6 0.000001425 -0.000001695 0.000000325 23 6 0.000000749 -0.000000568 -0.000003630 24 6 -0.000000543 0.000001492 0.000001936 25 6 0.000000802 0.000000912 -0.000000380 26 6 0.000000747 0.000000518 -0.000001136 27 6 0.000000625 0.000002023 0.000000501 28 6 0.000002077 -0.000001441 -0.000001458 29 6 0.000001090 -0.000000000 0.000001808 30 6 0.000001405 -0.000001905 -0.000000691 31 6 0.000000880 0.000001039 0.000002404 32 1 -0.000000945 -0.000000429 -0.000001301 33 1 -0.000001451 -0.000001311 -0.000000318 34 1 -0.000001357 0.000000081 0.000000314 35 1 -0.000000274 0.000001420 0.000000133 36 1 -0.000000664 0.000000535 0.000000538 37 1 -0.000000436 -0.000000881 0.000000367 38 1 0.000000282 -0.000000962 -0.000000298 39 1 0.000000722 -0.000000310 0.000000616 40 1 0.000001746 0.000000511 0.000000567 41 1 0.000001241 0.000000533 -0.000000159 42 1 0.000000084 0.000000894 -0.000000370 43 1 0.000000182 -0.000001387 -0.000000868 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006169 RMS 0.000001495 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002957 RMS 0.000000796 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= -8.40D-10 DEPred=-7.80D-10 R= 1.08D+00 Trust test= 1.08D+00 RLast= 6.94D-04 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 0 -1 1 0 Eigenvalues --- 0.00080 0.00462 0.00577 0.00861 0.01162 Eigenvalues --- 0.01256 0.01522 0.01594 0.01694 0.01838 Eigenvalues --- 0.01862 0.01913 0.02075 0.02118 0.02120 Eigenvalues --- 0.02127 0.02182 0.02187 0.02203 0.02223 Eigenvalues --- 0.02226 0.02245 0.02253 0.02257 0.02280 Eigenvalues --- 0.02299 0.02348 0.02449 0.02515 0.02540 Eigenvalues --- 0.02593 0.02884 0.03814 0.05097 0.05333 Eigenvalues --- 0.05575 0.06361 0.06464 0.06700 0.07584 Eigenvalues --- 0.08135 0.08295 0.09355 0.12711 0.13078 Eigenvalues --- 0.15754 0.15785 0.15907 0.15980 0.15998 Eigenvalues --- 0.16005 0.16010 0.16015 0.16064 0.16104 Eigenvalues --- 0.16357 0.17357 0.20059 0.22048 0.22199 Eigenvalues --- 0.22946 0.23190 0.23412 0.23615 0.23836 Eigenvalues --- 0.23977 0.24534 0.24669 0.24883 0.24969 Eigenvalues --- 0.25046 0.25129 0.25877 0.25990 0.26609 Eigenvalues --- 0.27964 0.30301 0.31067 0.34388 0.34754 Eigenvalues --- 0.34939 0.35442 0.35561 0.35704 0.35822 Eigenvalues --- 0.35876 0.35914 0.35959 0.36025 0.36215 Eigenvalues --- 0.36385 0.36552 0.37344 0.38068 0.39374 Eigenvalues --- 0.40608 0.41126 0.41589 0.42305 0.42955 Eigenvalues --- 0.43935 0.44974 0.45351 0.46119 0.46729 Eigenvalues --- 0.46919 0.47296 0.47350 0.47734 0.49302 Eigenvalues --- 0.50156 0.51371 0.52354 0.52620 0.53759 Eigenvalues --- 0.54245 0.54741 0.56304 0.56861 0.59472 Eigenvalues --- 0.61359 0.67741 1.28934 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-4.49061267D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.18097 -0.18097 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00006622 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34424 -0.00000 0.00000 -0.00000 0.00000 3.34425 R2 3.19374 -0.00000 -0.00000 -0.00000 -0.00000 3.19374 R3 2.53760 0.00000 -0.00000 0.00000 0.00000 2.53760 R4 2.57882 -0.00000 0.00000 0.00000 0.00000 2.57882 R5 1.82275 0.00000 -0.00000 0.00000 0.00000 1.82275 R6 2.66386 0.00000 0.00000 0.00000 0.00001 2.66387 R7 2.56532 -0.00000 0.00000 0.00000 0.00000 2.56532 R8 2.48643 0.00000 -0.00000 0.00000 0.00000 2.48643 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48837 -0.00000 -0.00000 -0.00000 -0.00000 2.48837 R11 2.54294 -0.00000 0.00000 -0.00000 -0.00000 2.54294 R12 2.71707 0.00000 0.00000 0.00000 0.00000 2.71707 R13 2.52434 0.00000 -0.00000 -0.00000 -0.00000 2.52434 R14 2.53347 -0.00000 0.00000 -0.00000 -0.00000 2.53347 R15 2.18966 -0.00000 0.00000 -0.00000 -0.00000 2.18966 R16 2.03527 0.00000 -0.00000 0.00000 0.00000 2.03527 R17 2.03345 0.00000 -0.00000 0.00000 0.00000 2.03345 R18 2.91673 0.00000 -0.00000 0.00000 0.00000 2.91673 R19 2.04767 0.00000 -0.00000 0.00000 0.00000 2.04767 R20 2.05702 0.00000 -0.00000 0.00000 0.00000 2.05702 R21 2.95423 -0.00000 -0.00000 -0.00001 -0.00001 2.95422 R22 2.77511 -0.00000 0.00000 -0.00000 -0.00000 2.77511 R23 2.63483 0.00000 -0.00000 -0.00000 -0.00000 2.63483 R24 2.62754 -0.00000 0.00000 -0.00000 0.00000 2.62754 R25 2.61390 0.00000 0.00000 0.00000 0.00000 2.61390 R26 2.03920 0.00000 -0.00000 0.00000 0.00000 2.03920 R27 2.63619 -0.00000 0.00000 -0.00000 -0.00000 2.63619 R28 2.59433 -0.00000 0.00000 0.00000 0.00000 2.59433 R29 2.04946 0.00000 -0.00000 0.00000 0.00000 2.04946 R30 2.57046 0.00000 -0.00000 0.00000 -0.00000 2.57046 R31 2.61317 -0.00000 -0.00000 -0.00000 -0.00000 2.61317 R32 2.04186 0.00000 -0.00000 0.00000 0.00000 2.04186 R33 2.63260 0.00000 -0.00000 0.00000 0.00000 2.63260 R34 2.03518 0.00000 -0.00000 0.00000 0.00000 2.03518 R35 2.77466 -0.00000 0.00000 -0.00000 -0.00000 2.77466 R36 2.64019 -0.00000 -0.00000 -0.00000 -0.00000 2.64018 R37 2.64122 -0.00000 0.00000 -0.00000 -0.00000 2.64122 R38 2.61166 0.00000 0.00000 0.00000 0.00000 2.61167 R39 2.04216 0.00000 -0.00000 0.00000 0.00000 2.04216 R40 2.64089 -0.00000 0.00000 -0.00000 -0.00000 2.64088 R41 2.04100 0.00000 -0.00000 0.00000 0.00000 2.04100 R42 2.64127 -0.00000 0.00000 -0.00000 -0.00000 2.64127 R43 2.69880 0.00000 -0.00000 0.00000 0.00000 2.69880 R44 2.61108 0.00000 -0.00000 0.00000 0.00000 2.61108 R45 2.04124 0.00000 -0.00000 0.00000 0.00000 2.04124 R46 2.04053 0.00000 -0.00000 0.00000 0.00000 2.04053 A1 1.55286 -0.00000 -0.00000 -0.00000 -0.00000 1.55285 A2 1.89949 -0.00000 -0.00000 -0.00000 -0.00000 1.89949 A3 1.78828 0.00000 0.00000 0.00000 0.00000 1.78828 A4 1.78391 0.00000 0.00000 0.00000 0.00000 1.78391 A5 1.91521 0.00000 -0.00000 -0.00000 -0.00000 1.91521 A6 2.10281 -0.00000 -0.00000 -0.00000 -0.00000 2.10281 A7 2.25650 0.00000 0.00000 0.00000 0.00001 2.25651 A8 1.95894 -0.00000 0.00000 -0.00000 -0.00000 1.95894 A9 2.01197 -0.00000 -0.00000 -0.00000 -0.00000 2.01197 A10 2.15007 -0.00000 0.00000 -0.00000 -0.00000 2.15007 A11 2.12112 0.00000 0.00000 0.00000 0.00000 2.12112 A12 1.92524 -0.00000 0.00000 0.00000 0.00000 1.92524 A13 2.21876 0.00000 0.00000 -0.00000 0.00000 2.21876 A14 2.13918 0.00000 -0.00000 -0.00000 -0.00000 2.13918 A15 1.93449 0.00000 -0.00000 0.00000 0.00000 1.93450 A16 1.87756 -0.00000 -0.00000 -0.00000 -0.00001 1.87755 A17 1.91910 -0.00000 0.00000 -0.00000 0.00000 1.91910 A18 1.92571 -0.00000 -0.00000 -0.00000 -0.00000 1.92570 A19 1.88580 0.00000 0.00000 0.00000 0.00000 1.88581 A20 1.92151 0.00000 -0.00000 0.00000 -0.00000 1.92151 A21 1.83263 0.00000 -0.00000 0.00000 -0.00000 1.83263 A22 1.94308 0.00000 -0.00000 0.00001 0.00001 1.94308 A23 1.95933 -0.00000 -0.00000 -0.00001 -0.00001 1.95931 A24 1.91534 -0.00000 0.00000 -0.00000 -0.00000 1.91534 A25 1.97055 -0.00000 0.00000 -0.00001 -0.00001 1.97055 A26 1.84487 0.00000 0.00000 0.00002 0.00002 1.84489 A27 2.09276 0.00000 0.00000 0.00001 0.00001 2.09277 A28 2.11351 -0.00000 -0.00000 -0.00000 -0.00000 2.11351 A29 2.07288 -0.00000 -0.00000 -0.00000 -0.00000 2.07288 A30 2.07530 0.00000 0.00000 0.00000 0.00000 2.07531 A31 2.13494 -0.00000 -0.00000 -0.00000 -0.00001 2.13493 A32 2.07044 -0.00000 0.00000 0.00000 0.00000 2.07044 A33 2.06678 -0.00000 0.00000 -0.00000 0.00000 2.06678 A34 2.08973 -0.00000 0.00000 -0.00000 -0.00000 2.08973 A35 2.12474 0.00000 -0.00000 0.00000 0.00000 2.12474 A36 2.05627 -0.00000 0.00000 -0.00000 -0.00000 2.05627 A37 2.07204 0.00000 -0.00000 0.00000 -0.00000 2.07204 A38 2.15264 0.00000 0.00000 0.00000 0.00000 2.15264 A39 2.11737 0.00000 -0.00000 -0.00000 -0.00000 2.11737 A40 2.05698 -0.00000 -0.00000 -0.00000 -0.00000 2.05698 A41 2.11133 0.00000 -0.00000 0.00000 0.00000 2.11133 A42 2.11338 0.00000 0.00000 0.00000 0.00000 2.11338 A43 2.22922 -0.00000 0.00000 -0.00001 -0.00001 2.22921 A44 2.04355 0.00000 -0.00000 0.00001 0.00001 2.04356 A45 2.01020 0.00000 -0.00000 0.00000 0.00000 2.01020 A46 1.96628 0.00000 -0.00000 0.00000 0.00000 1.96628 A47 2.19193 -0.00000 0.00000 -0.00000 -0.00000 2.19193 A48 2.12378 0.00000 0.00000 0.00000 0.00000 2.12378 A49 1.94757 0.00000 0.00000 0.00000 0.00000 1.94758 A50 2.10236 -0.00000 -0.00000 -0.00000 -0.00000 2.10236 A51 2.23321 -0.00000 0.00000 -0.00000 -0.00000 2.23321 A52 1.99909 -0.00000 -0.00000 -0.00000 -0.00000 1.99908 A53 2.09328 -0.00000 -0.00000 -0.00000 -0.00000 2.09328 A54 2.19075 0.00000 0.00000 0.00000 0.00000 2.19076 A55 2.12246 -0.00000 0.00000 -0.00000 -0.00000 2.12246 A56 2.08037 0.00000 -0.00000 0.00000 -0.00000 2.08037 A57 2.08035 0.00000 -0.00000 0.00000 0.00000 2.08036 A58 2.10554 -0.00000 0.00000 -0.00000 -0.00000 2.10554 A59 2.10442 -0.00000 0.00000 -0.00000 0.00000 2.10442 A60 2.07321 0.00000 -0.00000 0.00000 -0.00000 2.07321 A61 2.08986 0.00000 0.00000 0.00000 0.00000 2.08986 A62 2.10170 -0.00000 -0.00000 -0.00000 -0.00000 2.10170 A63 2.09162 -0.00000 0.00000 0.00000 0.00000 2.09162 A64 2.09527 0.00000 -0.00000 0.00000 0.00000 2.09527 A65 2.09238 0.00000 -0.00000 -0.00000 -0.00000 2.09238 A66 2.09554 -0.00000 0.00000 -0.00000 -0.00000 2.09554 A67 2.09023 -0.00000 -0.00000 -0.00000 -0.00000 2.09022 A68 2.09117 0.00000 0.00000 0.00000 0.00000 2.09117 A69 2.10179 0.00000 -0.00000 0.00000 0.00000 2.10179 A70 2.10512 -0.00000 0.00000 -0.00000 0.00000 2.10512 A71 2.07568 0.00000 -0.00000 0.00000 0.00000 2.07568 A72 2.10239 -0.00000 -0.00000 -0.00000 -0.00000 2.10239 A73 3.14039 -0.00000 -0.00000 0.00000 -0.00000 3.14039 A74 3.14133 0.00000 -0.00000 -0.00000 -0.00000 3.14132 D1 -0.00330 -0.00000 -0.00000 -0.00001 -0.00001 -0.00332 D2 3.08610 0.00000 -0.00000 -0.00000 -0.00000 3.08610 D3 -0.00231 0.00000 0.00000 0.00001 0.00001 -0.00230 D4 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0.00000 0.00002 0.00003 0.00004 -2.45818 D23 -1.24411 -0.00000 0.00000 -0.00001 -0.00001 -1.24412 D24 2.93239 -0.00000 0.00000 -0.00000 -0.00000 2.93239 D25 0.83980 -0.00000 0.00000 -0.00000 0.00000 0.83981 D26 0.00822 0.00000 -0.00000 0.00001 0.00001 0.00823 D27 -3.08351 -0.00000 0.00000 -0.00000 0.00000 -3.08350 D28 -0.01022 0.00000 0.00000 -0.00000 -0.00000 -0.01022 D29 -3.14069 -0.00000 -0.00000 -0.00000 -0.00001 -3.14069 D30 1.21083 0.00000 -0.00000 0.00001 0.00001 1.21084 D31 -0.87925 0.00000 -0.00000 0.00001 0.00001 -0.87925 D32 -2.93232 -0.00000 -0.00001 -0.00000 -0.00001 -2.93233 D33 -2.99445 0.00000 -0.00001 0.00001 0.00000 -2.99445 D34 1.19865 0.00000 -0.00000 0.00000 -0.00000 1.19865 D35 -0.85442 -0.00000 -0.00001 -0.00001 -0.00002 -0.85443 D36 -0.89297 0.00000 -0.00001 0.00001 0.00000 -0.89297 D37 -2.98305 0.00000 -0.00001 0.00000 -0.00000 -2.98306 D38 1.24707 -0.00000 -0.00001 -0.00001 -0.00002 1.24705 D39 -0.07076 -0.00000 -0.00000 -0.00001 -0.00002 -0.07078 D40 -3.11473 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0.00000 -0.00001 -0.00000 3.13737 D77 -3.12420 -0.00000 -0.00001 0.00000 -0.00000 -3.12421 D78 0.00555 -0.00000 -0.00000 0.00000 0.00000 0.00555 D79 -3.06099 0.00000 -0.00005 0.00003 -0.00003 -3.06102 D80 0.08045 0.00000 -0.00005 0.00002 -0.00003 0.08042 D81 0.09304 -0.00000 -0.00005 0.00002 -0.00003 0.09301 D82 -3.04871 -0.00000 -0.00005 0.00002 -0.00003 -3.04874 D83 -3.13844 -0.00000 -0.00000 -0.00000 -0.00000 -3.13844 D84 0.01038 -0.00000 -0.00001 0.00000 -0.00000 0.01038 D85 0.00331 -0.00000 -0.00000 -0.00000 -0.00000 0.00331 D86 -3.13106 -0.00000 -0.00001 0.00000 -0.00000 -3.13106 D87 3.13867 0.00000 0.00000 0.00000 0.00000 3.13867 D88 -0.00176 0.00000 0.00000 0.00000 0.00000 -0.00176 D89 -0.00308 0.00000 0.00000 0.00000 0.00000 -0.00307 D90 3.13968 0.00000 0.00000 -0.00000 0.00000 3.13968 D91 -0.00119 0.00000 0.00000 -0.00000 0.00000 -0.00119 D92 -3.14032 0.00000 -0.00000 0.00000 -0.00000 -3.14033 D93 3.13330 0.00000 0.00000 -0.00000 0.00000 3.13330 D94 -0.00583 0.00000 0.00000 -0.00000 0.00000 -0.00583 D95 -0.00119 0.00000 0.00000 0.00000 0.00000 -0.00119 D96 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 D97 3.13796 0.00000 0.00000 -0.00000 0.00000 3.13796 D98 -0.00250 0.00000 0.00000 -0.00000 0.00000 -0.00250 D99 0.00142 -0.00000 -0.00000 -0.00000 -0.00000 0.00142 D100 -3.14100 -0.00000 -0.00000 -0.00000 -0.00000 -3.14100 D101 -3.14131 -0.00000 -0.00000 -0.00000 -0.00000 -3.14131 D102 -0.00054 0.00000 0.00000 -0.00000 -0.00000 -0.00055 D103 0.00073 -0.00000 -0.00000 -0.00000 -0.00000 0.00073 D104 3.14114 0.00000 -0.00000 0.00000 0.00000 3.14114 D105 -3.14003 -0.00000 -0.00000 -0.00000 -0.00000 -3.14003 D106 0.00038 0.00000 -0.00000 0.00000 -0.00000 0.00038 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000288 0.000006 NO RMS Displacement 0.000066 0.000004 NO Predicted change in Energy=-4.179193D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230463 5.330071 7.763590 2 9 0 -0.203793 7.355467 1.468119 3 9 0 3.055123 10.102338 4.835514 4 8 0 2.795873 5.892450 5.092414 5 1 0 1.848716 5.713628 5.056531 6 7 0 4.825314 6.250021 1.486173 7 7 0 4.794785 8.246441 2.542923 8 7 0 4.713294 7.233225 3.433440 9 7 0 1.924368 7.702735 8.770818 10 7 0 -0.168339 9.200064 15.905253 11 6 0 4.864212 7.603950 1.395616 12 6 0 4.719670 6.055145 2.783128 13 6 0 4.478198 7.503236 4.825966 14 6 0 2.992832 7.285248 5.184384 15 6 0 2.086355 8.055925 4.170346 16 6 0 1.291200 7.347095 3.270712 17 6 0 0.557205 8.048049 2.330924 18 6 0 0.529525 9.442664 2.312648 19 6 0 1.357746 10.111262 3.179697 20 6 0 2.141091 9.441457 4.067362 21 6 0 2.641774 7.810388 6.510110 22 6 0 2.259405 7.094460 7.629688 23 6 0 1.765546 5.490819 9.380469 24 6 0 1.654990 6.829084 9.751393 25 6 0 1.266426 7.316563 11.080770 26 6 0 1.070443 6.442336 12.152813 27 6 0 0.701185 6.922730 13.394944 28 6 0 0.523157 8.296134 13.582195 29 6 0 0.719611 9.179060 12.516637 30 6 0 1.088440 8.688666 11.278636 31 6 0 0.141537 8.795904 14.864456 32 1 0 4.952158 8.129980 0.459922 33 1 0 4.647797 5.110983 3.294291 34 1 0 1.280930 6.268624 3.235301 35 1 0 -0.185465 9.941296 1.667395 36 1 0 2.661183 8.883452 6.635194 37 1 0 1.585582 4.618602 9.986041 38 1 0 1.211430 5.378288 12.027250 39 1 0 0.551763 6.243807 14.221528 40 1 0 0.581495 10.239944 12.665749 41 1 0 1.242779 9.360576 10.447561 42 1 0 4.763554 8.531782 5.012557 43 1 0 5.075444 6.832056 5.440543 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.047041 0.000000 3 F 5.659348 5.431868 0.000000 4 O 2.787676 4.926859 4.225680 0.000000 5 H 2.760619 4.448048 4.556868 0.964558 0.000000 6 N 6.854599 5.149200 5.402963 4.153488 4.679243 7 N 6.506637 5.189877 3.424435 4.004601 4.627385 8 N 5.341970 5.296714 3.598215 2.868166 3.626211 9 N 2.595715 7.614399 4.745873 4.191337 4.214048 10 N 9.328332 14.554540 11.564771 11.689498 11.572318 11 C 7.256600 5.074612 4.620351 4.568760 5.105764 12 C 5.614881 5.259332 4.833506 3.010028 3.677957 13 C 4.290057 5.763507 2.963202 2.344321 3.189049 14 C 3.325090 4.902446 2.839293 1.409659 1.948163 15 C 4.512477 3.610741 2.359824 2.456471 2.515582 16 C 5.013636 2.341884 3.626485 2.774641 2.483583 17 C 6.300877 1.342840 4.090559 4.157411 3.813981 18 C 7.037001 2.367990 3.630244 5.046529 4.814029 19 C 6.680830 3.600321 2.371265 4.850265 4.806531 20 C 5.529338 4.075034 1.364652 3.751656 3.867900 21 C 2.809334 5.807399 2.868478 2.389999 2.671748 22 C 1.769699 6.640813 4.181854 2.858388 2.948983 23 C 1.690054 8.364238 6.601949 4.428351 4.330473 24 C 2.555302 8.505574 6.069632 4.887226 4.829442 25 C 3.984871 9.724511 7.068465 6.342532 6.260984 26 C 4.674191 10.799082 8.418874 7.288945 7.175929 27 C 6.048752 11.968935 9.429463 8.624453 8.503405 28 C 6.750451 12.172270 9.283192 9.111494 9.006298 29 C 6.299909 11.236010 8.081257 8.380439 8.302849 30 C 4.993989 9.984665 6.883323 7.000250 6.938550 31 C 8.172999 13.477980 10.524991 10.534152 10.421626 32 H 8.281949 5.310383 5.160886 5.578180 6.049704 33 H 5.085876 5.648942 5.461283 2.696954 3.362071 34 H 4.721006 2.551189 4.517279 2.425991 1.986776 35 H 8.016464 2.593561 4.534791 6.083773 5.787686 36 H 3.753041 6.102581 2.209008 3.368146 3.633190 37 H 2.421022 9.123995 7.665431 5.199526 5.056520 38 H 4.384011 10.835467 8.799825 7.132095 7.007818 39 H 6.734829 12.824044 10.452384 9.407455 9.271481 40 H 7.131417 11.589815 8.212816 9.008861 8.943914 41 H 4.942084 9.313614 5.943894 6.566399 6.536865 42 H 4.922975 6.214603 2.327386 3.293056 4.054652 43 H 3.968176 6.627553 3.891337 2.490080 3.436586 6 7 8 9 10 6 N 0.000000 7 N 2.259058 0.000000 8 N 2.184282 1.351395 0.000000 9 N 7.974454 6.879069 6.040377 0.000000 10 N 15.541853 14.286143 13.536799 7.584299 0.000000 11 C 1.357511 1.316787 2.076761 7.940154 15.440328 12 C 1.315762 2.205701 1.345667 6.810338 14.351771 13 C 3.584027 2.421749 1.437812 4.703584 12.133431 14 C 4.255168 3.338899 2.455301 3.765424 11.340042 15 C 4.238865 3.165501 2.849680 4.616852 12.004197 16 C 4.108298 3.689662 3.427852 5.547841 12.852835 17 C 4.707788 4.247516 4.376363 6.592466 13.642432 18 C 5.415703 4.435811 4.862275 6.832342 13.612670 19 C 5.459050 3.961852 4.427999 6.114138 12.849085 20 C 4.904371 3.285433 3.448822 5.019225 12.063474 21 C 5.695835 4.534774 3.753693 2.374249 9.904375 22 C 6.711165 5.799171 4.863056 1.335824 8.877640 23 C 8.500499 7.970055 6.862386 2.299885 7.750563 24 C 8.871310 7.989321 7.030866 1.340656 6.842227 25 C 10.288804 9.284870 8.388652 2.432672 5.374176 26 C 11.309875 10.463055 9.482792 3.708866 4.818761 27 C 12.620610 11.673737 10.743602 4.846352 3.499140 28 C 13.000342 11.837010 11.031058 5.046272 2.586862 29 C 12.128776 10.814426 10.111392 4.202635 3.503086 30 C 10.761206 9.499750 8.763845 2.821345 4.821473 31 C 14.401311 13.182367 12.410119 6.442510 1.158718 32 H 2.145582 2.092181 3.114969 8.855566 16.307140 33 H 2.144344 3.227577 2.127807 6.642785 14.105039 34 H 3.952525 4.091249 3.570831 5.754358 13.085160 35 H 6.226256 5.333102 5.869446 7.740876 14.257150 36 H 6.175017 4.658833 4.145556 2.549094 9.697445 37 H 9.241490 8.880326 7.717215 3.332179 7.687855 38 H 11.177405 10.536565 9.463478 4.063950 5.616818 39 H 13.433263 12.585849 11.605177 5.807130 3.477489 40 H 12.606046 11.144392 10.552140 4.838515 3.483961 41 H 10.139852 8.737354 8.109747 2.454479 5.639452 42 H 4.200671 2.486260 2.045089 4.782553 11.975850 43 H 4.004794 3.236581 2.078594 4.666701 11.942148 11 12 13 14 15 11 C 0.000000 12 C 2.084437 0.000000 13 C 3.453469 2.515644 0.000000 14 C 4.237735 3.203304 1.543468 0.000000 15 C 3.952202 3.586341 2.540909 1.563303 0.000000 16 C 4.043312 3.696116 3.549668 2.561546 1.394293 17 C 4.429711 4.637054 4.679342 3.828365 2.392036 18 C 4.797013 5.408692 5.066574 4.355364 2.792455 19 C 4.665283 5.283169 4.387393 3.831270 2.395133 20 C 4.234389 4.445833 3.129577 2.573410 1.390432 21 C 5.580313 4.613992 2.510605 1.468524 2.417287 22 C 6.775562 5.533735 3.598749 2.560043 3.594636 23 C 8.821843 7.250532 5.670255 4.725815 5.816190 24 C 8.984349 7.651664 5.717063 4.780740 5.730558 25 C 10.335804 9.075623 7.033697 6.144006 6.998063 26 C 11.465571 10.062693 8.149908 7.277711 8.207041 27 C 12.719226 11.380315 9.382441 8.532078 9.396597 28 C 12.955176 11.800534 9.640673 8.811606 9.543804 29 C 11.972293 10.977273 8.722488 7.906705 8.531705 30 C 10.635185 9.607025 7.384623 6.537293 7.205830 31 C 14.322502 13.207178 11.011308 10.203713 10.894672 32 H 1.077017 3.123503 4.436190 5.183925 4.688876 33 H 3.141128 1.076056 2.845640 3.322468 4.000143 34 H 4.243518 3.474905 3.778492 2.786227 2.171972 35 H 5.571023 6.356680 6.137627 5.433726 3.870472 36 H 5.826117 5.203374 2.912018 2.183826 2.662837 37 H 9.667321 7.985494 6.581391 5.669855 6.774088 38 H 11.459844 9.910584 8.188142 7.323572 8.346627 39 H 13.599677 12.175551 10.260587 9.418778 10.327875 40 H 12.341233 11.502314 9.172571 8.397356 8.899798 41 H 9.906474 9.042023 6.746850 5.922052 6.466619 42 H 3.735407 3.332568 1.083583 2.172286 2.846604 43 H 4.123332 2.791419 1.088527 2.146689 3.470722 16 17 18 19 20 16 C 0.000000 17 C 1.383216 0.000000 18 C 2.426819 1.395010 0.000000 19 C 2.766465 2.370259 1.372861 0.000000 20 C 2.396522 2.732307 2.382471 1.360227 0.000000 21 C 3.540111 4.676271 4.974396 4.246692 2.979612 22 C 4.472350 5.646566 6.064442 5.451284 4.267617 23 C 6.403115 7.595761 8.191393 7.743665 6.631566 24 C 6.511521 7.599629 7.964446 7.351750 6.274471 25 C 7.810156 8.808965 9.052253 8.381266 7.380251 26 C 8.930792 9.965502 10.301622 9.698473 8.689968 27 C 10.150284 11.122032 11.366478 10.721430 9.768372 28 C 10.383508 11.254057 11.327721 10.592601 9.719132 29 C 9.442984 10.249601 10.209163 9.405034 8.572031 30 C 8.122055 8.986331 9.014979 8.227340 7.326476 31 C 11.740344 12.562702 12.574447 11.821291 10.999645 32 H 4.681460 4.777340 4.971461 4.923663 4.757699 33 H 4.033298 5.127122 6.057000 5.986681 5.063025 34 H 1.079101 2.123212 3.389754 3.843807 3.391028 35 H 3.388369 2.139209 1.084526 2.167360 3.379726 36 H 3.944234 4.863266 4.851916 3.891904 2.678736 37 H 7.254445 8.451004 9.125119 8.749144 7.655016 38 H 8.975496 10.078411 10.552613 10.035021 8.985178 39 H 11.031065 12.026711 12.331043 11.727269 10.763736 40 H 9.855911 10.564734 10.383884 9.518629 8.775089 41 H 7.454100 8.250608 8.166534 7.307434 6.443636 42 H 4.061372 5.011838 5.103549 4.177757 2.932271 43 H 4.392486 5.618083 6.104456 5.448476 4.159931 21 22 23 24 25 21 C 0.000000 22 C 1.382828 0.000000 23 C 3.793037 2.425035 0.000000 24 C 3.527409 2.222021 1.393112 0.000000 25 C 4.798580 3.597958 2.544304 1.468284 0.000000 26 C 6.015044 4.722030 3.012382 2.501617 1.397126 27 C 7.207965 5.974590 4.393090 3.767489 2.414540 28 C 7.398572 6.315926 5.202675 4.255388 2.787317 29 C 6.453398 5.531618 4.953045 3.747519 2.414461 30 C 5.091470 4.150600 3.779912 2.472144 1.397676 31 C 8.775963 7.728011 6.605688 5.683514 4.215461 32 H 6.484195 7.728438 9.833403 9.944600 11.271587 33 H 4.653215 5.332379 6.744865 7.321402 8.770832 34 H 3.866951 4.577123 6.213125 6.550839 7.915161 35 H 5.998829 7.044913 9.116178 8.855742 9.879719 36 H 1.080504 2.085890 4.455183 3.865689 4.915652 37 H 4.835817 3.483721 1.076971 2.223984 2.929041 38 H 6.196760 4.835500 2.706503 2.735157 2.157721 39 H 8.141762 6.862362 5.047387 4.641311 3.394984 40 H 6.931045 6.170200 5.894847 4.613006 3.395209 41 H 4.456881 3.756224 4.048085 2.657634 2.139977 42 H 2.695370 3.896925 6.108531 5.917678 7.108436 43 H 2.832641 3.576491 5.317646 5.502994 6.823161 26 27 28 29 30 26 C 0.000000 27 C 1.382034 0.000000 28 C 2.404001 1.397496 0.000000 29 C 2.783005 2.421320 1.397701 0.000000 30 C 2.410500 2.783389 2.404165 1.381726 0.000000 31 C 3.708795 2.445701 1.428145 2.448108 3.710287 32 H 12.435416 13.669053 13.850549 12.821053 11.501523 33 H 9.645900 10.994606 11.532511 10.818113 9.445560 34 H 8.921688 10.197172 10.570867 9.743148 8.401720 35 H 11.124928 12.142212 12.048700 10.913580 9.775883 36 H 6.239682 7.306178 7.292251 6.200682 4.906426 37 H 2.878589 4.208537 5.252172 5.286928 4.299229 38 H 1.080667 2.125144 3.377188 3.863581 3.396197 39 H 2.141967 1.080049 2.149793 3.398608 3.863414 40 H 3.863159 3.398523 2.149808 1.080177 2.141854 41 H 3.384333 3.863092 3.387746 2.141898 1.079801 42 H 8.305908 9.452845 9.564266 8.548898 7.266004 43 H 7.826014 9.078263 9.442105 8.634398 7.309346 31 32 33 34 35 31 C 0.000000 32 H 15.201189 0.000000 33 H 12.951978 4.152183 0.000000 34 H 11.955025 4.964402 3.560815 0.000000 35 H 13.250709 5.579788 7.024182 4.254076 0.000000 36 H 8.606802 6.629500 5.416622 4.505740 5.822497 37 H 6.582860 10.696286 7.375575 6.956140 10.033322 38 H 4.568863 12.464668 9.388538 8.837189 11.406093 39 H 2.663614 14.570619 11.724560 11.010427 13.108059 40 H 2.667044 13.135329 11.430892 10.256410 11.029108 41 H 4.586998 10.725055 8.990132 7.847186 8.914507 42 H 10.885435 4.574222 3.829844 4.517653 6.137559 43 H 10.817129 5.148436 2.784129 4.424804 7.182005 36 37 38 39 40 36 H 0.000000 37 H 5.529379 0.000000 38 H 6.592589 2.209898 0.000000 39 H 8.304809 4.652895 2.449315 0.000000 40 H 6.521715 6.307813 4.943703 4.288407 0.000000 41 H 4.095566 4.776696 4.284276 4.943135 2.476074 42 H 2.678915 7.081526 8.471601 10.381674 8.887000 43 H 3.385864 6.143294 7.773594 9.895223 9.165854 41 42 43 41 H 0.000000 42 H 6.528554 0.000000 43 H 6.793598 1.780313 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3366302 0.0584638 0.0557313 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.4841390002 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.4488930889 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-47478.chk" B after Tr= -0.000016 0.000009 -0.000012 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 3.55D-15 for 2685. Iteration 1 A*A^-1 deviation from orthogonality is 3.16D-15 for 1691 217. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 781. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 2428 2205. Error on total polarization charges = 0.00602 SCF Done: E(RPW6B95D3) = -1756.79213802 A.U. after 5 cycles NFock= 5 Conv=0.69D-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 -0.000000279 0.000001719 0.000001150 2 9 -0.000001776 0.000000290 -0.000000881 3 9 -0.000000457 -0.000000561 -0.000001069 4 8 0.000002401 0.000001694 -0.000001223 5 1 -0.000003877 0.000000035 -0.000000228 6 7 0.000000829 0.000000143 -0.000001795 7 7 -0.000000235 -0.000000680 0.000000368 8 7 0.000000664 -0.000000710 -0.000002057 9 7 0.000000596 0.000000468 0.000001499 10 7 0.000002485 -0.000000106 -0.000000149 11 6 -0.000002884 -0.000001016 0.000000010 12 6 -0.000003130 0.000000498 0.000001797 13 6 0.000000414 -0.000000287 0.000000088 14 6 -0.000004855 -0.000000726 0.000000105 15 6 0.000001318 -0.000000681 -0.000000372 16 6 -0.000000278 0.000000560 -0.000000313 17 6 0.000000316 0.000003926 0.000002427 18 6 -0.000000402 -0.000001034 -0.000000034 19 6 -0.000000770 0.000000143 -0.000000046 20 6 0.000001935 0.000000446 0.000001603 21 6 0.000001073 -0.000000548 -0.000000068 22 6 0.000000488 -0.000002400 -0.000001091 23 6 -0.000000689 -0.000000879 -0.000001992 24 6 0.000000297 0.000001284 0.000001090 25 6 0.000000767 0.000000738 -0.000000275 26 6 0.000000498 0.000000530 -0.000000226 27 6 0.000000824 0.000001235 0.000000087 28 6 0.000002007 -0.000000834 -0.000000902 29 6 0.000001266 -0.000000294 0.000001332 30 6 0.000001284 -0.000001241 -0.000000401 31 6 0.000000695 0.000000836 0.000001988 32 1 -0.000000736 -0.000000407 -0.000000943 33 1 -0.000001473 -0.000001359 -0.000000510 34 1 -0.000001154 0.000000092 0.000000180 35 1 -0.000000185 0.000001445 0.000000300 36 1 -0.000000201 0.000000074 0.000000443 37 1 -0.000000543 -0.000000645 0.000000349 38 1 0.000000264 -0.000000764 -0.000000292 39 1 0.000000726 -0.000000224 0.000000589 40 1 0.000001744 0.000000476 0.000000570 41 1 0.000001239 0.000000351 -0.000000034 42 1 -0.000000007 -0.000000052 -0.000000376 43 1 -0.000000199 -0.000001534 -0.000000699 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004855 RMS 0.000001221 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002956 RMS 0.000000565 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= -3.95D-10 DEPred=-4.18D-10 R= 9.44D-01 Trust test= 9.44D-01 RLast= 2.16D-04 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 0 -1 1 0 Eigenvalues --- 0.00079 0.00428 0.00580 0.00809 0.01183 Eigenvalues --- 0.01253 0.01532 0.01599 0.01722 0.01838 Eigenvalues --- 0.01864 0.01907 0.02073 0.02118 0.02120 Eigenvalues --- 0.02126 0.02154 0.02182 0.02187 0.02222 Eigenvalues --- 0.02226 0.02229 0.02250 0.02255 0.02259 Eigenvalues --- 0.02299 0.02350 0.02447 0.02514 0.02538 Eigenvalues --- 0.02592 0.03120 0.04126 0.05157 0.05336 Eigenvalues --- 0.05628 0.06393 0.06494 0.07144 0.07608 Eigenvalues --- 0.08135 0.08375 0.09353 0.12702 0.13115 Eigenvalues --- 0.15744 0.15824 0.15914 0.15979 0.15995 Eigenvalues --- 0.16005 0.16008 0.16016 0.16104 0.16109 Eigenvalues --- 0.16282 0.17930 0.19508 0.22044 0.22494 Eigenvalues --- 0.22920 0.23123 0.23595 0.23610 0.23810 Eigenvalues --- 0.23947 0.24584 0.24848 0.24938 0.24991 Eigenvalues --- 0.25068 0.25222 0.25872 0.26053 0.26737 Eigenvalues --- 0.27840 0.30212 0.32142 0.34491 0.34708 Eigenvalues --- 0.34926 0.35450 0.35553 0.35783 0.35827 Eigenvalues --- 0.35877 0.35924 0.35968 0.36028 0.36214 Eigenvalues --- 0.36378 0.36587 0.37500 0.38395 0.39413 Eigenvalues --- 0.40948 0.41232 0.42026 0.42327 0.42968 Eigenvalues --- 0.43946 0.45017 0.45173 0.46126 0.46640 Eigenvalues --- 0.46913 0.47299 0.47373 0.47655 0.49373 Eigenvalues --- 0.49751 0.51306 0.52351 0.52598 0.53814 Eigenvalues --- 0.54280 0.54759 0.56434 0.56936 0.58522 Eigenvalues --- 0.61135 0.67520 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=-2.00691245D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.85615227D-04 Quartic linear search produced a step of -0.03663. Iteration 1 RMS(Cart)= 0.00004123 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34425 -0.00000 -0.00000 -0.00000 -0.00000 3.34424 R2 3.19374 -0.00000 0.00000 -0.00000 -0.00000 3.19374 R3 2.53760 0.00000 -0.00000 0.00000 0.00000 2.53760 R4 2.57882 -0.00000 -0.00000 -0.00000 -0.00000 2.57882 R5 1.82275 0.00000 -0.00000 0.00000 0.00000 1.82275 R6 2.66387 -0.00000 -0.00000 0.00000 0.00000 2.66387 R7 2.56532 -0.00000 -0.00000 -0.00000 -0.00000 2.56532 R8 2.48643 0.00000 -0.00000 0.00000 0.00000 2.48643 R9 2.55377 -0.00000 -0.00000 -0.00000 -0.00000 2.55377 R10 2.48837 0.00000 0.00000 -0.00000 -0.00000 2.48837 R11 2.54294 -0.00000 0.00000 -0.00000 -0.00000 2.54294 R12 2.71707 -0.00000 -0.00000 0.00000 0.00000 2.71707 R13 2.52434 0.00000 0.00000 0.00000 0.00000 2.52434 R14 2.53347 -0.00000 0.00000 -0.00000 -0.00000 2.53347 R15 2.18966 -0.00000 0.00000 -0.00000 -0.00000 2.18966 R16 2.03527 0.00000 -0.00000 0.00000 0.00000 2.03527 R17 2.03345 0.00000 -0.00000 0.00000 0.00000 2.03345 R18 2.91673 0.00000 -0.00000 0.00000 0.00000 2.91674 R19 2.04767 0.00000 -0.00000 0.00000 0.00000 2.04768 R20 2.05702 0.00000 -0.00000 0.00000 0.00000 2.05702 R21 2.95422 -0.00000 0.00000 -0.00001 -0.00001 2.95421 R22 2.77511 0.00000 0.00000 -0.00000 -0.00000 2.77511 R23 2.63483 0.00000 0.00000 -0.00000 -0.00000 2.63483 R24 2.62754 -0.00000 -0.00000 0.00000 0.00000 2.62754 R25 2.61390 0.00000 -0.00000 0.00000 0.00000 2.61390 R26 2.03920 0.00000 -0.00000 0.00000 0.00000 2.03921 R27 2.63619 -0.00000 0.00000 -0.00000 -0.00000 2.63618 R28 2.59433 -0.00000 -0.00000 0.00000 0.00000 2.59433 R29 2.04946 0.00000 -0.00000 0.00000 0.00000 2.04946 R30 2.57046 0.00000 0.00000 0.00000 0.00000 2.57046 R31 2.61317 0.00000 0.00000 -0.00000 -0.00000 2.61316 R32 2.04186 0.00000 -0.00000 0.00000 0.00000 2.04186 R33 2.63260 0.00000 -0.00000 0.00000 0.00000 2.63260 R34 2.03518 0.00000 -0.00000 0.00000 0.00000 2.03518 R35 2.77466 -0.00000 0.00000 -0.00000 -0.00000 2.77465 R36 2.64018 -0.00000 0.00000 -0.00000 -0.00000 2.64018 R37 2.64122 -0.00000 0.00000 -0.00000 -0.00000 2.64122 R38 2.61167 0.00000 -0.00000 0.00000 0.00000 2.61167 R39 2.04216 0.00000 -0.00000 0.00000 0.00000 2.04217 R40 2.64088 -0.00000 0.00000 -0.00000 -0.00000 2.64088 R41 2.04100 0.00000 -0.00000 0.00000 0.00000 2.04100 R42 2.64127 -0.00000 0.00000 -0.00000 -0.00000 2.64127 R43 2.69880 0.00000 -0.00000 0.00000 0.00000 2.69880 R44 2.61108 0.00000 -0.00000 0.00000 0.00000 2.61109 R45 2.04124 0.00000 -0.00000 0.00000 0.00000 2.04124 R46 2.04053 0.00000 -0.00000 0.00000 0.00000 2.04053 A1 1.55285 0.00000 0.00000 0.00000 0.00000 1.55285 A2 1.89949 -0.00000 0.00000 -0.00000 -0.00000 1.89948 A3 1.78828 -0.00000 -0.00000 0.00000 0.00000 1.78828 A4 1.78391 -0.00000 -0.00000 0.00000 0.00000 1.78391 A5 1.91521 0.00000 0.00000 0.00000 0.00000 1.91521 A6 2.10281 0.00000 0.00000 -0.00000 -0.00000 2.10281 A7 2.25651 -0.00000 -0.00000 -0.00000 -0.00000 2.25651 A8 1.95894 -0.00000 0.00000 0.00000 0.00000 1.95894 A9 2.01197 0.00000 0.00000 -0.00000 -0.00000 2.01197 A10 2.15007 -0.00000 0.00000 -0.00000 -0.00000 2.15007 A11 2.12112 0.00000 -0.00000 0.00000 0.00000 2.12112 A12 1.92524 -0.00000 -0.00000 -0.00000 -0.00000 1.92524 A13 2.21876 -0.00000 -0.00000 -0.00000 -0.00000 2.21876 A14 2.13918 0.00000 0.00000 0.00000 0.00000 2.13918 A15 1.93450 -0.00000 -0.00000 -0.00000 -0.00000 1.93449 A16 1.87755 0.00000 0.00000 -0.00000 -0.00000 1.87755 A17 1.91910 -0.00000 -0.00000 -0.00000 -0.00000 1.91910 A18 1.92570 0.00000 0.00000 -0.00000 -0.00000 1.92570 A19 1.88581 0.00000 -0.00000 0.00000 0.00000 1.88581 A20 1.92151 0.00000 0.00000 0.00000 0.00000 1.92151 A21 1.83263 0.00000 0.00000 -0.00000 -0.00000 1.83263 A22 1.94308 -0.00000 -0.00000 -0.00000 -0.00000 1.94308 A23 1.95931 0.00000 0.00000 0.00000 0.00000 1.95932 A24 1.91534 -0.00000 0.00000 -0.00001 -0.00001 1.91534 A25 1.97055 -0.00000 0.00000 -0.00001 -0.00001 1.97054 A26 1.84489 0.00000 -0.00000 0.00002 0.00002 1.84491 A27 2.09277 -0.00000 -0.00000 0.00000 0.00000 2.09277 A28 2.11351 0.00000 0.00000 0.00000 0.00000 2.11351 A29 2.07288 -0.00000 0.00000 -0.00000 -0.00000 2.07287 A30 2.07531 0.00000 -0.00000 0.00000 0.00000 2.07531 A31 2.13493 -0.00000 0.00000 -0.00000 -0.00000 2.13493 A32 2.07044 -0.00000 -0.00000 0.00000 0.00000 2.07044 A33 2.06678 -0.00000 -0.00000 -0.00000 -0.00000 2.06678 A34 2.08973 -0.00000 0.00000 -0.00000 -0.00000 2.08972 A35 2.12474 0.00000 -0.00000 0.00000 0.00000 2.12474 A36 2.05627 -0.00000 0.00000 -0.00000 -0.00000 2.05627 A37 2.07204 0.00000 0.00000 0.00000 0.00000 2.07204 A38 2.15264 0.00000 -0.00000 0.00000 0.00000 2.15264 A39 2.11737 0.00000 0.00000 0.00000 0.00000 2.11737 A40 2.05698 0.00000 0.00000 0.00000 0.00000 2.05698 A41 2.11133 -0.00000 -0.00000 -0.00000 -0.00000 2.11133 A42 2.11338 -0.00000 -0.00000 -0.00000 -0.00000 2.11338 A43 2.22921 0.00000 0.00000 0.00000 0.00000 2.22921 A44 2.04356 0.00000 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2.10170 A63 2.09162 -0.00000 -0.00000 0.00000 0.00000 2.09162 A64 2.09527 -0.00000 -0.00000 0.00000 0.00000 2.09527 A65 2.09238 0.00000 0.00000 0.00000 0.00000 2.09238 A66 2.09554 -0.00000 0.00000 -0.00000 -0.00000 2.09554 A67 2.09022 0.00000 0.00000 -0.00000 -0.00000 2.09022 A68 2.09117 -0.00000 -0.00000 0.00000 0.00000 2.09117 A69 2.10179 0.00000 -0.00000 0.00000 0.00000 2.10179 A70 2.10512 -0.00000 -0.00000 -0.00000 -0.00000 2.10512 A71 2.07568 0.00000 -0.00000 0.00000 0.00000 2.07568 A72 2.10239 0.00000 0.00000 -0.00000 -0.00000 2.10239 A73 3.14039 0.00000 0.00000 0.00000 0.00000 3.14039 A74 3.14132 0.00000 0.00000 0.00000 0.00000 3.14133 D1 -0.00332 0.00000 0.00000 0.00001 0.00001 -0.00331 D2 3.08610 0.00000 0.00000 0.00002 0.00002 3.08611 D3 -0.00230 -0.00000 -0.00000 -0.00001 -0.00001 -0.00231 D4 3.13036 -0.00000 -0.00000 -0.00000 -0.00000 3.13035 D5 -2.86309 -0.00000 0.00000 -0.00002 -0.00002 -2.86311 D6 -0.79158 -0.00000 0.00000 -0.00003 -0.00003 -0.79161 D7 1.27284 0.00000 0.00000 -0.00001 -0.00001 1.27283 D8 0.00407 0.00000 0.00000 0.00001 0.00001 0.00408 D9 3.13865 0.00000 0.00000 0.00000 0.00000 3.13865 D10 -0.01310 -0.00000 -0.00000 -0.00001 -0.00001 -0.01312 D11 3.13016 -0.00000 -0.00000 -0.00000 -0.00000 3.13016 D12 -0.01427 -0.00000 -0.00000 -0.00000 -0.00000 -0.01427 D13 -3.02743 0.00000 0.00000 -0.00000 -0.00000 -3.02744 D14 0.00632 -0.00000 -0.00000 -0.00001 -0.00001 0.00631 D15 -3.12839 0.00000 0.00000 0.00000 0.00000 -3.12838 D16 0.01815 0.00000 0.00000 0.00001 0.00001 0.01816 D17 -3.12503 0.00000 0.00000 0.00000 0.00000 -3.12503 D18 3.01665 0.00000 0.00000 0.00001 0.00001 3.01666 D19 -0.12653 -0.00000 -0.00000 0.00000 0.00000 -0.12653 D20 1.74108 -0.00000 -0.00000 0.00000 0.00000 1.74109 D21 -0.36560 -0.00000 -0.00000 0.00001 0.00001 -0.36559 D22 -2.45818 -0.00000 -0.00000 0.00001 0.00000 -2.45817 D23 -1.24412 0.00000 0.00000 0.00000 0.00000 -1.24411 D24 2.93239 0.00000 0.00000 0.00001 0.00001 2.93240 D25 0.83981 -0.00000 -0.00000 0.00000 0.00000 0.83981 D26 0.00823 -0.00000 -0.00000 -0.00001 -0.00001 0.00822 D27 -3.08350 -0.00000 -0.00000 -0.00001 -0.00001 -3.08352 D28 -0.01022 0.00000 0.00000 -0.00000 -0.00000 -0.01022 D29 -3.14069 0.00000 0.00000 0.00000 0.00000 -3.14069 D30 1.21084 -0.00000 -0.00000 -0.00000 -0.00000 1.21084 D31 -0.87925 0.00000 -0.00000 0.00000 0.00000 -0.87924 D32 -2.93233 -0.00000 0.00000 -0.00001 -0.00001 -2.93234 D33 -2.99445 -0.00000 -0.00000 -0.00001 -0.00001 -2.99446 D34 1.19865 0.00000 0.00000 0.00000 0.00000 1.19865 D35 -0.85443 -0.00000 0.00000 -0.00001 -0.00001 -0.85445 D36 -0.89297 -0.00000 -0.00000 -0.00000 -0.00000 -0.89297 D37 -2.98306 0.00000 0.00000 0.00000 0.00000 -2.98305 D38 1.24705 -0.00000 0.00000 -0.00001 -0.00001 1.24704 D39 -0.07078 0.00000 0.00000 -0.00001 -0.00001 -0.07079 D40 -3.11474 0.00000 0.00000 -0.00001 -0.00001 -3.11475 D41 1.95047 0.00000 0.00000 -0.00002 -0.00001 1.95046 D42 -1.09349 0.00000 0.00000 -0.00002 -0.00002 -1.09350 D43 -2.20282 -0.00000 0.00000 -0.00002 -0.00002 -2.20284 D44 1.03641 -0.00000 0.00000 -0.00002 -0.00002 1.03639 D45 0.08874 0.00000 -0.00000 0.00003 0.00003 0.08877 D46 -3.02967 0.00000 -0.00000 0.00002 0.00002 -3.02965 D47 -1.97881 0.00000 -0.00000 0.00004 0.00004 -1.97877 D48 1.18596 0.00000 -0.00000 0.00003 0.00003 1.18599 D49 2.21034 0.00000 -0.00000 0.00005 0.00004 2.21038 D50 -0.90808 0.00000 -0.00000 0.00003 0.00003 -0.90805 D51 -3.07611 -0.00000 -0.00000 -0.00001 -0.00001 -3.07612 D52 -0.01164 -0.00000 -0.00000 0.00001 0.00001 -0.01163 D53 -0.02989 -0.00000 0.00000 -0.00000 -0.00000 -0.02989 D54 3.03459 0.00000 -0.00000 0.00001 0.00001 3.03459 D55 0.05173 0.00000 0.00000 0.00000 0.00000 0.05173 D56 3.13505 0.00000 0.00000 0.00000 0.00000 3.13505 D57 -2.99332 0.00000 -0.00000 0.00000 0.00000 -2.99332 D58 0.09000 0.00000 -0.00000 0.00000 0.00000 0.09000 D59 3.13999 -0.00000 -0.00000 -0.00000 -0.00000 3.13999 D60 -0.06868 0.00000 -0.00000 0.00000 0.00000 -0.06867 D61 0.07264 -0.00000 0.00000 -0.00001 -0.00001 0.07263 D62 -3.13603 -0.00000 0.00000 -0.00001 -0.00001 -3.13604 D63 -3.10264 0.00000 -0.00000 0.00000 0.00000 -3.10264 D64 0.10830 0.00000 0.00000 -0.00000 -0.00000 0.10830 D65 0.10689 -0.00000 0.00000 -0.00000 -0.00000 0.10689 D66 -2.96535 -0.00000 0.00000 -0.00001 -0.00001 -2.96536 D67 -0.04618 0.00000 0.00000 0.00000 0.00000 -0.04618 D68 3.02260 0.00000 -0.00000 0.00001 0.00001 3.02261 D69 3.03001 -0.00000 -0.00000 -0.00000 -0.00000 3.03001 D70 -0.05149 -0.00000 -0.00000 -0.00000 -0.00000 -0.05149 D71 0.09401 -0.00000 0.00000 -0.00003 -0.00003 0.09398 D72 -3.10417 -0.00000 0.00000 -0.00002 -0.00002 -3.10420 D73 -3.07039 -0.00000 0.00000 -0.00002 -0.00002 -3.07041 D74 0.01461 -0.00000 0.00000 -0.00001 -0.00001 0.01461 D75 0.00762 0.00000 0.00000 0.00001 0.00001 0.00763 D76 3.13737 0.00000 0.00000 0.00000 0.00000 3.13737 D77 -3.12421 -0.00000 0.00000 0.00000 0.00000 -3.12420 D78 0.00555 -0.00000 -0.00000 -0.00000 -0.00000 0.00554 D79 -3.06102 -0.00000 0.00000 0.00001 0.00001 -3.06100 D80 0.08042 -0.00000 0.00000 0.00001 0.00002 0.08044 D81 0.09301 0.00000 0.00000 0.00002 0.00002 0.09303 D82 -3.04874 0.00000 0.00000 0.00002 0.00002 -3.04872 D83 -3.13844 0.00000 0.00000 0.00000 0.00000 -3.13844 D84 0.01038 0.00000 0.00000 0.00000 0.00000 0.01038 D85 0.00331 -0.00000 0.00000 0.00000 0.00000 0.00331 D86 -3.13106 -0.00000 0.00000 0.00000 0.00000 -3.13106 D87 3.13867 -0.00000 -0.00000 -0.00000 -0.00000 3.13867 D88 -0.00176 -0.00000 -0.00000 -0.00000 -0.00000 -0.00176 D89 -0.00307 0.00000 -0.00000 0.00000 -0.00000 -0.00307 D90 3.13968 0.00000 -0.00000 -0.00000 -0.00000 3.13968 D91 -0.00119 0.00000 -0.00000 -0.00000 -0.00000 -0.00119 D92 -3.14033 -0.00000 0.00000 -0.00000 -0.00000 -3.14033 D93 3.13330 0.00000 -0.00000 -0.00000 -0.00000 3.13330 D94 -0.00583 0.00000 -0.00000 -0.00000 -0.00000 -0.00583 D95 -0.00119 -0.00000 -0.00000 0.00000 0.00000 -0.00119 D96 3.14154 -0.00000 -0.00000 -0.00000 -0.00000 3.14154 D97 3.13796 0.00000 -0.00000 -0.00000 -0.00000 3.13796 D98 -0.00250 -0.00000 -0.00000 -0.00000 -0.00000 -0.00250 D99 0.00142 0.00000 0.00000 0.00000 0.00000 0.00142 D100 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14100 D101 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D102 -0.00055 0.00000 0.00000 0.00000 0.00000 -0.00054 D103 0.00073 -0.00000 0.00000 -0.00000 -0.00000 0.00073 D104 3.14114 -0.00000 -0.00000 0.00000 0.00000 3.14114 D105 -3.14003 0.00000 0.00000 0.00000 0.00000 -3.14003 D106 0.00038 0.00000 0.00000 0.00000 0.00000 0.00038 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000188 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-1.687023D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230447 5.330072 7.763594 2 9 0 -0.203727 7.355472 1.468020 3 9 0 3.055077 10.102346 4.835521 4 8 0 2.795825 5.892457 5.092404 5 1 0 1.848665 5.713639 5.056523 6 7 0 4.825339 6.250017 1.486205 7 7 0 4.794793 8.246437 2.542952 8 7 0 4.713279 7.233223 3.433468 9 7 0 1.924356 7.702734 8.770826 10 7 0 -0.168293 9.200057 15.905279 11 6 0 4.864239 7.603945 1.395647 12 6 0 4.719658 6.055143 2.783159 13 6 0 4.478160 7.503236 4.825990 14 6 0 2.992784 7.285255 5.184381 15 6 0 2.086338 8.055930 4.170319 16 6 0 1.291214 7.347101 3.270658 17 6 0 0.557240 8.048056 2.330854 18 6 0 0.529553 9.442669 2.312581 19 6 0 1.357746 10.111266 3.179657 20 6 0 2.141071 9.441463 4.067342 21 6 0 2.641721 7.810391 6.510106 22 6 0 2.259379 7.094460 7.629691 23 6 0 1.765538 5.490817 9.380474 24 6 0 1.654989 6.829082 9.751403 25 6 0 1.266437 7.316560 11.080783 26 6 0 1.070482 6.442333 12.152831 27 6 0 0.701234 6.922727 13.394966 28 6 0 0.523187 8.296128 13.582214 29 6 0 0.719612 9.179054 12.516651 30 6 0 1.088432 8.688661 11.278646 31 6 0 0.141575 8.795897 14.864479 32 1 0 4.952209 8.129973 0.459953 33 1 0 4.647768 5.110981 3.294321 34 1 0 1.280946 6.268630 3.235247 35 1 0 -0.185417 9.941301 1.667304 36 1 0 2.661110 8.883456 6.635191 37 1 0 1.585578 4.618599 9.986046 38 1 0 1.211485 5.378287 12.027269 39 1 0 0.551833 6.243804 14.221555 40 1 0 0.581481 10.239936 12.665762 41 1 0 1.242749 9.360571 10.447567 42 1 0 4.763514 8.531784 5.012583 43 1 0 5.075395 6.832055 5.440578 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.047107 0.000000 3 F 5.659349 5.431868 0.000000 4 O 2.787684 4.926854 4.225680 0.000000 5 H 2.760637 4.448065 4.556866 0.964560 0.000000 6 N 6.854588 5.149161 5.402979 4.153486 4.679258 7 N 6.506624 5.189845 3.424453 4.004598 4.627394 8 N 5.341950 5.296686 3.598229 2.868162 3.626218 9 N 2.595714 7.614480 4.745872 4.191342 4.214057 10 N 9.328331 14.554662 11.564764 11.689502 11.572326 11 C 7.256590 5.074569 4.620368 4.568757 5.105777 12 C 5.614859 5.259293 4.833516 3.010019 3.677963 13 C 4.290032 5.763494 2.963212 2.344321 3.189052 14 C 3.325092 4.902444 2.839294 1.409659 1.948162 15 C 4.512504 3.610742 2.359824 2.456467 2.515586 16 C 5.013686 2.341885 3.626484 2.774636 2.483599 17 C 6.300931 1.342842 4.090558 4.157407 3.813994 18 C 7.037048 2.367989 3.630245 5.046525 4.814036 19 C 6.680861 3.600319 2.371265 4.850260 4.806532 20 C 5.529358 4.075035 1.364652 3.751653 3.867900 21 C 2.809334 5.807423 2.868477 2.390000 2.671743 22 C 1.769698 6.640874 4.181854 2.858392 2.948991 23 C 1.690053 8.364321 6.601947 4.428357 4.330486 24 C 2.555302 8.505666 6.069630 4.887233 4.829454 25 C 3.984870 9.724613 7.068460 6.342537 6.260994 26 C 4.674189 10.799196 8.418869 7.288951 7.175943 27 C 6.048751 11.969055 9.429457 8.624459 8.503418 28 C 6.750449 12.172385 9.283186 9.111498 9.006306 29 C 6.299907 11.236115 8.081252 8.380443 8.302854 30 C 4.993987 9.984761 6.883318 7.000253 6.938554 31 C 8.172998 13.478100 10.524985 10.534157 10.421635 32 H 8.281944 5.310342 5.160907 5.578179 6.049720 33 H 5.085847 5.648904 5.461291 2.696943 3.362072 34 H 4.721056 2.551191 4.517278 2.425983 1.986797 35 H 8.016519 2.593561 4.534792 6.083769 5.787695 36 H 3.753038 6.102596 2.209008 3.368147 3.633180 37 H 2.421021 9.124082 7.665431 5.199533 5.056533 38 H 4.384008 10.835582 8.799819 7.132100 7.007836 39 H 6.734828 12.824170 10.452378 9.407462 9.271497 40 H 7.131416 11.589914 8.212812 9.008864 8.943916 41 H 4.942082 9.313699 5.943890 6.566401 6.536865 42 H 4.922951 6.214589 2.327397 3.293056 4.054654 43 H 3.968133 6.627542 3.891347 2.490082 3.436589 6 7 8 9 10 6 N 0.000000 7 N 2.259057 0.000000 8 N 2.184281 1.351394 0.000000 9 N 7.974446 6.879058 6.040358 0.000000 10 N 15.541839 14.286125 13.536773 7.584297 0.000000 11 C 1.357511 1.316787 2.076762 7.940147 15.440316 12 C 1.315763 2.205701 1.345665 6.810318 14.351745 13 C 3.584028 2.421749 1.437813 4.703557 12.133398 14 C 4.255170 3.338900 2.455301 3.765424 11.340041 15 C 4.238857 3.165492 2.849669 4.616888 12.004235 16 C 4.108272 3.689637 3.427827 5.547900 12.852908 17 C 4.707764 4.247493 4.376343 6.592533 13.642526 18 C 5.415690 4.435799 4.862263 6.832407 13.612762 19 C 5.459049 3.961852 4.427996 6.114183 12.849145 20 C 4.904374 3.285436 3.448822 5.019254 12.063506 21 C 5.695835 4.534773 3.753688 2.374249 9.904374 22 C 6.711158 5.799162 4.863040 1.335825 8.877640 23 C 8.500485 7.970039 6.862363 2.299885 7.750564 24 C 8.871298 7.989307 7.030844 1.340656 6.842226 25 C 10.288790 9.284854 8.388628 2.432671 5.374177 26 C 11.309856 10.463033 9.482762 3.708864 4.818762 27 C 12.620593 11.673716 10.743572 4.846350 3.499140 28 C 13.000327 11.836993 11.031033 5.046271 2.586863 29 C 12.128767 10.814414 10.111372 4.202634 3.503086 30 C 10.761197 9.499738 8.763825 2.821344 4.821474 31 C 14.401297 13.182351 12.410094 6.442509 1.158718 32 H 2.145582 2.092183 3.114970 8.855565 16.307136 33 H 2.144346 3.227578 2.127808 6.642761 14.105008 34 H 3.952495 4.091223 3.570803 5.754412 13.085230 35 H 6.226238 5.333086 5.869433 7.740952 14.257267 36 H 6.175025 4.658842 4.145563 2.549088 9.697437 37 H 9.241476 8.880311 7.717192 3.332180 7.687857 38 H 11.177382 10.536538 9.463443 4.063946 5.616821 39 H 13.433243 12.585826 11.605145 5.807129 3.477490 40 H 12.606041 11.144384 10.552124 4.838515 3.483960 41 H 10.139847 8.737347 8.109733 2.454480 5.639452 42 H 4.200669 2.486258 2.045089 4.782524 11.975814 43 H 4.004792 3.236580 2.078594 4.666656 11.942096 11 12 13 14 15 11 C 0.000000 12 C 2.084438 0.000000 13 C 3.453469 2.515642 0.000000 14 C 4.237736 3.203301 1.543470 0.000000 15 C 3.952192 3.586326 2.540903 1.563300 0.000000 16 C 4.043283 3.696084 3.549656 2.561543 1.394292 17 C 4.429682 4.637026 4.679332 3.828363 2.392036 18 C 4.796996 5.408674 5.066569 4.355363 2.792457 19 C 4.665280 5.283162 4.387392 3.831267 2.395133 20 C 4.234391 4.445830 3.129577 2.573408 1.390432 21 C 5.580313 4.613985 2.510597 1.468524 2.417301 22 C 6.775556 5.533717 3.598725 2.560044 3.594665 23 C 8.821831 7.250507 5.670227 4.725816 5.816221 24 C 8.984339 7.651641 5.717034 4.780741 5.730595 25 C 10.335793 9.075598 7.033665 6.144006 6.998101 26 C 11.465555 10.062662 8.149870 7.277710 8.207080 27 C 12.719210 11.380285 9.382404 8.532077 9.396636 28 C 12.955163 11.800508 9.640641 8.811605 9.543841 29 C 11.972286 10.977252 8.722460 7.906705 8.531741 30 C 10.635177 9.607004 7.384596 6.537291 7.205864 31 C 14.322490 13.207153 11.011276 10.203712 10.894710 32 H 1.077018 3.123505 4.436192 5.183928 4.688871 33 H 3.141130 1.076056 2.845640 3.322464 4.000128 34 H 4.243487 3.474867 3.778477 2.786223 2.171971 35 H 5.571001 6.356659 6.137622 5.433725 3.870475 36 H 5.826125 5.203376 2.912024 2.183828 2.662847 37 H 9.667309 7.985468 6.581363 5.669857 6.774119 38 H 11.459823 9.910549 8.188100 7.323570 8.346664 39 H 13.599659 12.175519 10.260548 9.418778 10.327916 40 H 12.341229 11.502297 9.172549 8.397356 8.899833 41 H 9.906471 9.042008 6.746829 5.922051 6.466651 42 H 3.735405 3.332567 1.083584 2.172287 2.846597 43 H 4.123332 2.791419 1.088527 2.146693 3.470718 16 17 18 19 20 16 C 0.000000 17 C 1.383217 0.000000 18 C 2.426818 1.395008 0.000000 19 C 2.766463 2.370256 1.372861 0.000000 20 C 2.396521 2.732306 2.382473 1.360227 0.000000 21 C 3.540131 4.676291 4.974415 4.246705 2.979622 22 C 4.472397 5.646618 6.064491 5.451317 4.267640 23 C 6.403173 7.595828 8.191453 7.743705 6.631591 24 C 6.511585 7.599704 7.964517 7.351798 6.274501 25 C 7.810224 8.809047 9.052331 8.381318 7.380281 26 C 8.930864 9.965591 10.301707 9.698528 8.689999 27 C 10.150359 11.122126 11.366567 10.721489 9.768405 28 C 10.383579 11.254146 11.327808 10.592658 9.719164 29 C 9.443049 10.249683 10.209245 9.405089 8.572061 30 C 8.122117 8.986408 9.015055 8.227391 7.326505 31 C 11.740416 12.562795 12.574538 11.821350 10.999678 32 H 4.681435 4.777315 4.971447 4.923665 4.757705 33 H 4.033267 5.127095 6.056982 5.986672 5.063020 34 H 1.079101 2.123214 3.389754 3.843805 3.391027 35 H 3.388371 2.139209 1.084526 2.167361 3.379728 36 H 3.944247 4.863279 4.851929 3.891913 2.678742 37 H 7.254503 8.451073 9.125181 8.749185 7.655041 38 H 8.975568 10.078501 10.552697 10.035074 8.985208 39 H 11.031142 12.026809 12.331136 11.727330 10.763770 40 H 9.855972 10.564812 10.383963 9.518683 8.775119 41 H 7.454156 8.250676 8.166602 7.307481 6.443663 42 H 4.061360 5.011827 5.103543 4.177755 2.932270 43 H 4.392476 5.618075 6.104453 5.448476 4.159933 21 22 23 24 25 21 C 0.000000 22 C 1.382827 0.000000 23 C 3.793037 2.425034 0.000000 24 C 3.527409 2.222021 1.393113 0.000000 25 C 4.798579 3.597958 2.544305 1.468283 0.000000 26 C 6.015041 4.722028 3.012383 2.501615 1.397126 27 C 7.207963 5.974589 4.393092 3.767488 2.414540 28 C 7.398570 6.315925 5.202675 4.255386 2.787317 29 C 6.453396 5.531618 4.953046 3.747518 2.414461 30 C 5.091467 4.150599 3.779912 2.472143 1.397675 31 C 8.775961 7.728011 6.605689 5.683514 4.215461 32 H 6.484199 7.728438 9.833397 9.944598 11.271582 33 H 4.653205 5.332356 6.744834 7.321374 8.770802 34 H 3.866967 4.577167 6.213182 6.550901 7.915225 35 H 5.998851 7.044969 9.116250 8.855826 9.879814 36 H 1.080505 2.085887 4.455180 3.865684 4.915645 37 H 4.835818 3.483720 1.076972 2.223986 2.929044 38 H 6.196756 4.835497 2.706504 2.735154 2.157721 39 H 8.141761 6.862362 5.047389 4.641310 3.394984 40 H 6.931044 6.170200 5.894848 4.613006 3.395210 41 H 4.456880 3.756225 4.048085 2.657634 2.139977 42 H 2.695364 3.896902 6.108503 5.917646 7.108401 43 H 2.832631 3.576453 5.317598 5.502945 6.823109 26 27 28 29 30 26 C 0.000000 27 C 1.382035 0.000000 28 C 2.404001 1.397495 0.000000 29 C 2.783005 2.421319 1.397700 0.000000 30 C 2.410500 2.783389 2.404165 1.381727 0.000000 31 C 3.708796 2.445702 1.428146 2.448108 3.710288 32 H 12.435406 13.669045 13.850544 12.821054 11.501523 33 H 9.645863 10.994571 11.532479 10.818087 9.445534 34 H 8.921758 10.197244 10.570935 9.743209 8.401778 35 H 11.125032 12.142322 12.048809 10.913681 9.775975 36 H 6.239674 7.306171 7.292243 6.200675 4.906419 37 H 2.878592 4.208540 5.252173 5.286929 4.299230 38 H 1.080668 2.125146 3.377189 3.863582 3.396197 39 H 2.141968 1.080049 2.149793 3.398608 3.863415 40 H 3.863160 3.398523 2.149808 1.080178 2.141855 41 H 3.384334 3.863093 3.387746 2.141899 1.079801 42 H 8.305867 9.452805 9.564229 8.548868 7.265975 43 H 7.825954 9.078204 9.442052 8.634353 7.309302 31 32 33 34 35 31 C 0.000000 32 H 15.201185 0.000000 33 H 12.951948 4.152185 0.000000 34 H 11.955094 4.964376 3.560776 0.000000 35 H 13.250822 5.579768 7.024162 4.254078 0.000000 36 H 8.606795 6.629512 5.416621 4.505749 5.822512 37 H 6.582863 10.696280 7.375543 6.956198 10.033397 38 H 4.568865 12.464653 9.388497 8.837261 11.406196 39 H 2.663614 14.570608 11.724522 11.010503 13.108174 40 H 2.667044 13.135333 11.430869 10.256467 11.029206 41 H 4.586998 10.725059 8.990111 7.847236 8.914590 42 H 10.885400 4.574221 3.829845 4.517639 6.137552 43 H 10.817078 5.148435 2.784130 4.424790 7.182001 36 37 38 39 40 36 H 0.000000 37 H 5.529377 0.000000 38 H 6.592581 2.209901 0.000000 39 H 8.304802 4.652898 2.449317 0.000000 40 H 6.521709 6.307814 4.943704 4.288407 0.000000 41 H 4.095558 4.776697 4.284276 4.943135 2.476075 42 H 2.678923 7.081499 8.471556 10.381631 8.886975 43 H 3.385869 6.143247 7.773528 9.895161 9.165816 41 42 43 41 H 0.000000 42 H 6.528531 0.000000 43 H 6.793563 1.780316 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3366323 0.0584636 0.0557311 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.4833246126 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.4480786859 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-47478.chk" B after Tr= -0.000011 0.000009 -0.000008 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 3.77D-15 for 2491. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 2124 1829. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2491. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3154 1081. Error on total polarization charges = 0.00602 SCF Done: E(RPW6B95D3) = -1756.79213802 A.U. after 5 cycles NFock= 5 Conv=0.62D-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 -0.000000731 0.000001037 0.000000036 2 9 -0.000001497 0.000000690 -0.000000148 3 9 -0.000000167 -0.000000342 -0.000000574 4 8 0.000000624 0.000001163 -0.000000485 5 1 -0.000002380 0.000000093 -0.000000250 6 7 -0.000001128 -0.000000355 -0.000001163 7 7 -0.000000414 -0.000000299 0.000000418 8 7 0.000000134 -0.000000161 -0.000001430 9 7 0.000000062 0.000000505 0.000001481 10 7 0.000002333 0.000000016 0.000000178 11 6 -0.000001432 -0.000001389 0.000000018 12 6 -0.000001493 -0.000000113 0.000000393 13 6 0.000000437 0.000000023 -0.000000552 14 6 -0.000003209 -0.000001168 -0.000000030 15 6 0.000000194 0.000000318 -0.000000624 16 6 -0.000000492 0.000000194 0.000000341 17 6 0.000000039 0.000002421 0.000001409 18 6 -0.000000414 0.000000119 -0.000000040 19 6 -0.000000416 -0.000000069 0.000000209 20 6 0.000001269 0.000000359 0.000001031 21 6 0.000000744 -0.000000001 0.000000502 22 6 0.000000662 -0.000001916 -0.000001244 23 6 -0.000000234 -0.000000723 -0.000000298 24 6 0.000000252 0.000000717 -0.000000286 25 6 0.000000687 0.000000204 -0.000000028 26 6 0.000000349 0.000000254 0.000000361 27 6 0.000000962 0.000000274 -0.000000121 28 6 0.000001649 -0.000000095 -0.000000076 29 6 0.000001410 -0.000000249 0.000000685 30 6 0.000001160 -0.000000184 0.000000115 31 6 0.000001101 0.000000413 0.000001075 32 1 -0.000000882 -0.000000417 -0.000000576 33 1 -0.000001289 -0.000000877 -0.000000789 34 1 -0.000000997 0.000000328 -0.000000060 35 1 -0.000000006 0.000001307 0.000000429 36 1 0.000000104 -0.000000111 0.000000164 37 1 -0.000000409 -0.000000174 0.000000071 38 1 0.000000202 -0.000000308 -0.000000144 39 1 0.000000772 -0.000000075 0.000000375 40 1 0.000001790 0.000000277 0.000000506 41 1 0.000001200 0.000000136 0.000000133 42 1 -0.000000036 -0.000000591 -0.000000326 43 1 -0.000000513 -0.000001230 -0.000000684 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003209 RMS 0.000000841 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001476 RMS 0.000000320 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 21 DE= -2.28D-10 DEPred=-1.69D-10 R= 1.35D+00 Trust test= 1.35D+00 RLast= 1.27D-04 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 0 -1 1 ITU= 0 Eigenvalues --- 0.00084 0.00411 0.00583 0.00781 0.01188 Eigenvalues --- 0.01244 0.01520 0.01608 0.01721 0.01837 Eigenvalues --- 0.01855 0.01888 0.02074 0.02116 0.02119 Eigenvalues --- 0.02121 0.02141 0.02182 0.02187 0.02222 Eigenvalues --- 0.02226 0.02236 0.02250 0.02255 0.02259 Eigenvalues --- 0.02301 0.02351 0.02436 0.02513 0.02541 Eigenvalues --- 0.02599 0.03084 0.04137 0.05163 0.05351 Eigenvalues --- 0.05618 0.06339 0.06457 0.07144 0.07577 Eigenvalues --- 0.08135 0.08260 0.09373 0.12706 0.13122 Eigenvalues --- 0.15727 0.15813 0.15936 0.15977 0.15989 Eigenvalues --- 0.16004 0.16006 0.16017 0.16088 0.16109 Eigenvalues --- 0.16268 0.17481 0.19556 0.22040 0.22463 Eigenvalues --- 0.22941 0.23121 0.23515 0.23610 0.23790 Eigenvalues --- 0.23922 0.24560 0.24803 0.24925 0.24984 Eigenvalues --- 0.25103 0.25224 0.25861 0.26050 0.26439 Eigenvalues --- 0.27639 0.30165 0.32274 0.34418 0.34833 Eigenvalues --- 0.34924 0.35449 0.35551 0.35800 0.35839 Eigenvalues --- 0.35877 0.35917 0.35972 0.36034 0.36218 Eigenvalues --- 0.36374 0.36570 0.37336 0.38999 0.39637 Eigenvalues --- 0.40878 0.41336 0.42132 0.42318 0.42995 Eigenvalues --- 0.43963 0.44862 0.45071 0.46115 0.46462 Eigenvalues --- 0.46928 0.47287 0.47415 0.47486 0.49393 Eigenvalues --- 0.49693 0.51214 0.52339 0.52604 0.53815 Eigenvalues --- 0.54326 0.54741 0.55260 0.56750 0.57144 Eigenvalues --- 0.61553 0.67995 1.28815 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-7.14682506D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.40131799D-04 Quartic linear search produced a step of 0.72081. Iteration 1 RMS(Cart)= 0.00005520 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34424 -0.00000 -0.00000 -0.00000 -0.00000 3.34424 R2 3.19374 -0.00000 -0.00000 0.00000 -0.00000 3.19374 R3 2.53760 0.00000 0.00000 0.00000 0.00000 2.53761 R4 2.57882 -0.00000 -0.00000 -0.00000 -0.00000 2.57882 R5 1.82275 0.00000 0.00000 0.00000 0.00000 1.82276 R6 2.66387 -0.00000 0.00000 -0.00000 0.00000 2.66387 R7 2.56532 -0.00000 -0.00000 -0.00000 -0.00000 2.56532 R8 2.48643 0.00000 0.00000 -0.00000 0.00000 2.48643 R9 2.55377 -0.00000 -0.00000 -0.00000 -0.00000 2.55376 R10 2.48837 0.00000 -0.00000 0.00000 0.00000 2.48837 R11 2.54294 -0.00000 -0.00000 0.00000 -0.00000 2.54294 R12 2.71707 -0.00000 0.00000 -0.00000 0.00000 2.71707 R13 2.52434 0.00000 0.00000 0.00000 0.00000 2.52435 R14 2.53347 -0.00000 -0.00000 -0.00000 -0.00000 2.53347 R15 2.18966 -0.00000 -0.00000 -0.00000 -0.00000 2.18966 R16 2.03527 0.00000 0.00000 0.00000 0.00000 2.03527 R17 2.03345 0.00000 0.00000 -0.00000 0.00000 2.03345 R18 2.91674 0.00000 0.00000 0.00000 0.00001 2.91674 R19 2.04768 0.00000 0.00000 -0.00000 0.00000 2.04768 R20 2.05702 0.00000 0.00000 -0.00000 0.00000 2.05702 R21 2.95421 -0.00000 -0.00000 -0.00000 -0.00001 2.95420 R22 2.77511 0.00000 -0.00000 0.00000 0.00000 2.77511 R23 2.63483 -0.00000 -0.00000 -0.00000 -0.00000 2.63483 R24 2.62754 -0.00000 0.00000 -0.00000 -0.00000 2.62754 R25 2.61390 0.00000 0.00000 0.00000 0.00000 2.61390 R26 2.03921 0.00000 0.00000 0.00000 0.00000 2.03921 R27 2.63618 -0.00000 -0.00000 -0.00000 -0.00000 2.63618 R28 2.59433 -0.00000 0.00000 -0.00000 -0.00000 2.59433 R29 2.04946 0.00000 0.00000 -0.00000 0.00000 2.04946 R30 2.57046 0.00000 0.00000 -0.00000 0.00000 2.57046 R31 2.61316 -0.00000 -0.00000 -0.00000 -0.00000 2.61316 R32 2.04186 0.00000 0.00000 -0.00000 0.00000 2.04186 R33 2.63260 0.00000 0.00000 0.00000 0.00000 2.63260 R34 2.03518 0.00000 0.00000 -0.00000 0.00000 2.03518 R35 2.77465 -0.00000 -0.00000 0.00000 -0.00000 2.77465 R36 2.64018 0.00000 -0.00000 0.00000 0.00000 2.64018 R37 2.64122 -0.00000 -0.00000 0.00000 -0.00000 2.64122 R38 2.61167 -0.00000 0.00000 -0.00000 0.00000 2.61167 R39 2.04217 0.00000 0.00000 -0.00000 0.00000 2.04217 R40 2.64088 -0.00000 -0.00000 0.00000 -0.00000 2.64088 R41 2.04100 0.00000 0.00000 0.00000 0.00000 2.04100 R42 2.64127 -0.00000 -0.00000 -0.00000 -0.00000 2.64127 R43 2.69880 0.00000 0.00000 0.00000 0.00000 2.69881 R44 2.61109 0.00000 0.00000 -0.00000 0.00000 2.61109 R45 2.04124 0.00000 0.00000 0.00000 0.00000 2.04124 R46 2.04053 0.00000 0.00000 0.00000 0.00000 2.04053 A1 1.55285 0.00000 0.00000 0.00000 0.00000 1.55286 A2 1.89948 -0.00000 -0.00000 -0.00000 -0.00000 1.89948 A3 1.78828 -0.00000 0.00000 -0.00000 -0.00000 1.78828 A4 1.78391 -0.00000 0.00000 -0.00000 -0.00000 1.78391 A5 1.91521 0.00000 0.00000 0.00000 0.00000 1.91521 A6 2.10281 -0.00000 -0.00000 -0.00000 -0.00000 2.10281 A7 2.25651 -0.00000 -0.00000 -0.00000 -0.00000 2.25650 A8 1.95894 -0.00000 0.00000 -0.00000 -0.00000 1.95894 A9 2.01197 0.00000 -0.00000 0.00000 0.00000 2.01197 A10 2.15007 -0.00000 -0.00000 -0.00000 -0.00000 2.15007 A11 2.12112 -0.00000 0.00000 -0.00000 0.00000 2.12112 A12 1.92524 -0.00000 -0.00000 0.00000 -0.00000 1.92524 A13 2.21876 -0.00000 -0.00000 -0.00000 -0.00000 2.21876 A14 2.13918 0.00000 0.00000 0.00000 0.00000 2.13919 A15 1.93449 0.00000 -0.00000 0.00000 0.00000 1.93450 A16 1.87755 0.00000 -0.00000 0.00000 -0.00000 1.87755 A17 1.91910 -0.00000 -0.00000 -0.00000 -0.00000 1.91910 A18 1.92570 -0.00000 -0.00000 0.00000 -0.00000 1.92570 A19 1.88581 -0.00000 0.00000 -0.00000 -0.00000 1.88581 A20 1.92151 0.00000 0.00000 0.00000 0.00000 1.92151 A21 1.83263 0.00000 -0.00000 -0.00000 -0.00000 1.83263 A22 1.94308 -0.00000 -0.00000 -0.00000 -0.00001 1.94308 A23 1.95932 0.00000 0.00000 -0.00000 -0.00000 1.95932 A24 1.91534 -0.00000 -0.00000 0.00000 -0.00000 1.91533 A25 1.97054 -0.00000 -0.00001 -0.00000 -0.00001 1.97052 A26 1.84491 0.00000 0.00001 0.00001 0.00002 1.84493 A27 2.09277 -0.00000 0.00000 -0.00000 -0.00000 2.09276 A28 2.11351 0.00000 0.00000 0.00000 0.00000 2.11351 A29 2.07287 0.00000 -0.00000 0.00000 0.00000 2.07287 A30 2.07531 -0.00000 0.00000 0.00000 0.00000 2.07531 A31 2.13493 0.00000 -0.00000 -0.00000 -0.00000 2.13492 A32 2.07044 -0.00000 0.00000 0.00000 0.00000 2.07045 A33 2.06678 -0.00000 -0.00000 -0.00000 -0.00000 2.06678 A34 2.08972 -0.00000 -0.00000 -0.00000 -0.00000 2.08972 A35 2.12474 0.00000 0.00000 0.00000 0.00000 2.12474 A36 2.05627 -0.00000 -0.00000 -0.00000 -0.00000 2.05627 A37 2.07204 0.00000 0.00000 0.00000 0.00000 2.07204 A38 2.15264 0.00000 0.00000 0.00000 0.00000 2.15264 A39 2.11737 0.00000 0.00000 0.00000 0.00000 2.11737 A40 2.05698 0.00000 0.00000 0.00000 0.00000 2.05698 A41 2.11133 -0.00000 -0.00000 0.00000 -0.00000 2.11133 A42 2.11338 -0.00000 -0.00000 -0.00000 -0.00000 2.11337 A43 2.22921 0.00000 0.00000 -0.00000 0.00000 2.22922 A44 2.04356 0.00000 0.00000 0.00000 0.00000 2.04357 A45 2.01020 -0.00000 -0.00000 -0.00000 -0.00000 2.01020 A46 1.96628 -0.00000 -0.00000 -0.00000 -0.00000 1.96628 A47 2.19193 0.00000 0.00000 0.00000 0.00000 2.19193 A48 2.12378 -0.00000 -0.00000 -0.00000 -0.00000 2.12378 A49 1.94758 -0.00000 0.00000 -0.00000 -0.00000 1.94758 A50 2.10236 0.00000 0.00000 -0.00000 -0.00000 2.10236 A51 2.23321 0.00000 -0.00000 0.00000 0.00000 2.23321 A52 1.99908 0.00000 -0.00000 0.00000 -0.00000 1.99908 A53 2.09328 -0.00000 -0.00000 -0.00000 -0.00000 2.09328 A54 2.19076 0.00000 0.00000 0.00000 0.00000 2.19076 A55 2.12246 -0.00000 -0.00000 0.00000 0.00000 2.12246 A56 2.08037 0.00000 0.00000 -0.00000 -0.00000 2.08037 A57 2.08036 -0.00000 0.00000 -0.00000 -0.00000 2.08036 A58 2.10554 0.00000 -0.00000 0.00000 -0.00000 2.10554 A59 2.10442 -0.00000 -0.00000 0.00000 -0.00000 2.10442 A60 2.07321 0.00000 0.00000 -0.00000 0.00000 2.07321 A61 2.08986 0.00000 -0.00000 0.00000 0.00000 2.08986 A62 2.10170 0.00000 0.00000 0.00000 0.00000 2.10170 A63 2.09162 -0.00000 0.00000 -0.00000 -0.00000 2.09162 A64 2.09527 -0.00000 0.00000 -0.00000 0.00000 2.09527 A65 2.09238 0.00000 0.00000 0.00000 0.00000 2.09238 A66 2.09554 -0.00000 -0.00000 0.00000 -0.00000 2.09554 A67 2.09022 0.00000 -0.00000 0.00000 0.00000 2.09022 A68 2.09117 -0.00000 0.00000 -0.00000 -0.00000 2.09117 A69 2.10179 -0.00000 0.00000 -0.00000 0.00000 2.10179 A70 2.10512 -0.00000 -0.00000 0.00000 -0.00000 2.10512 A71 2.07568 0.00000 0.00000 -0.00000 0.00000 2.07568 A72 2.10239 0.00000 -0.00000 0.00000 -0.00000 2.10239 A73 3.14039 0.00000 0.00000 -0.00000 0.00000 3.14039 A74 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D1 -0.00331 0.00000 0.00001 -0.00001 -0.00001 -0.00331 D2 3.08611 0.00000 0.00001 -0.00001 0.00000 3.08611 D3 -0.00231 -0.00000 -0.00001 0.00001 0.00001 -0.00230 D4 3.13035 0.00000 -0.00000 0.00001 0.00001 3.13036 D5 -2.86311 -0.00000 -0.00002 -0.00000 -0.00002 -2.86313 D6 -0.79161 -0.00000 -0.00002 -0.00001 -0.00003 -0.79164 D7 1.27283 0.00000 -0.00001 0.00000 -0.00001 1.27282 D8 0.00408 0.00000 0.00001 -0.00001 -0.00000 0.00408 D9 3.13865 -0.00000 0.00000 -0.00000 -0.00000 3.13865 D10 -0.01312 -0.00000 -0.00001 0.00002 0.00001 -0.01311 D11 3.13016 -0.00000 -0.00000 0.00000 -0.00000 3.13016 D12 -0.01427 0.00000 -0.00000 0.00001 0.00001 -0.01426 D13 -3.02744 0.00000 -0.00000 0.00001 0.00001 -3.02743 D14 0.00631 -0.00000 -0.00000 0.00000 -0.00000 0.00631 D15 -3.12838 0.00000 0.00000 -0.00001 -0.00000 -3.12839 D16 0.01816 -0.00000 0.00001 -0.00002 -0.00001 0.01815 D17 -3.12503 -0.00000 0.00000 -0.00000 -0.00000 -3.12503 D18 3.01666 -0.00000 0.00001 -0.00002 -0.00001 3.01665 D19 -0.12653 -0.00000 0.00000 -0.00000 -0.00000 -0.12653 D20 1.74109 -0.00000 0.00000 -0.00000 0.00000 1.74109 D21 -0.36559 -0.00000 0.00000 -0.00000 0.00000 -0.36559 D22 -2.45817 -0.00000 0.00000 -0.00000 0.00000 -2.45817 D23 -1.24411 0.00000 0.00000 0.00000 0.00000 -1.24411 D24 2.93240 0.00000 0.00000 -0.00000 0.00000 2.93240 D25 0.83981 -0.00000 0.00000 -0.00000 0.00000 0.83981 D26 0.00822 -0.00000 -0.00000 0.00001 0.00000 0.00822 D27 -3.08352 -0.00000 -0.00001 0.00000 -0.00000 -3.08352 D28 -0.01022 0.00000 -0.00000 0.00000 0.00000 -0.01022 D29 -3.14069 0.00000 0.00000 -0.00001 -0.00000 -3.14069 D30 1.21084 -0.00000 -0.00000 -0.00001 -0.00001 1.21083 D31 -0.87924 0.00000 0.00000 -0.00000 0.00000 -0.87924 D32 -2.93234 -0.00000 -0.00001 -0.00001 -0.00002 -2.93235 D33 -2.99446 -0.00000 -0.00000 -0.00000 -0.00001 -2.99446 D34 1.19865 0.00000 0.00000 0.00000 0.00000 1.19865 D35 -0.85445 -0.00000 -0.00001 -0.00001 -0.00002 -0.85446 D36 -0.89297 -0.00000 -0.00000 -0.00000 -0.00001 -0.89297 D37 -2.98305 0.00000 0.00000 0.00000 0.00000 -2.98305 D38 1.24704 -0.00000 -0.00001 -0.00001 -0.00001 1.24703 D39 -0.07079 0.00000 -0.00001 -0.00001 -0.00001 -0.07080 D40 -3.11475 0.00000 -0.00001 -0.00001 -0.00002 -3.11477 D41 1.95046 0.00000 -0.00001 -0.00001 -0.00002 1.95043 D42 -1.09350 0.00000 -0.00001 -0.00002 -0.00003 -1.09353 D43 -2.20284 -0.00000 -0.00001 -0.00001 -0.00003 -2.20286 D44 1.03639 -0.00000 -0.00001 -0.00001 -0.00003 1.03636 D45 0.08877 0.00000 0.00002 0.00002 0.00004 0.08881 D46 -3.02965 0.00000 0.00001 0.00001 0.00003 -3.02962 D47 -1.97877 0.00000 0.00003 0.00002 0.00005 -1.97872 D48 1.18599 0.00000 0.00002 0.00002 0.00004 1.18603 D49 2.21038 0.00000 0.00003 0.00002 0.00005 2.21043 D50 -0.90805 0.00000 0.00002 0.00001 0.00003 -0.90801 D51 -3.07612 -0.00000 -0.00000 -0.00000 -0.00000 -3.07612 D52 -0.01163 -0.00000 0.00000 -0.00000 0.00000 -0.01163 D53 -0.02989 -0.00000 -0.00000 0.00000 -0.00000 -0.02989 D54 3.03459 -0.00000 0.00001 0.00000 0.00001 3.03460 D55 0.05173 -0.00000 0.00000 -0.00000 0.00000 0.05173 D56 3.13505 -0.00000 0.00000 -0.00000 0.00000 3.13505 D57 -2.99332 0.00000 0.00000 -0.00000 -0.00000 -2.99332 D58 0.09000 0.00000 0.00000 -0.00000 -0.00000 0.09000 D59 3.13999 -0.00000 -0.00000 -0.00000 -0.00000 3.13999 D60 -0.06867 0.00000 0.00000 0.00000 0.00001 -0.06867 D61 0.07263 -0.00000 -0.00001 0.00000 -0.00001 0.07262 D62 -3.13604 0.00000 -0.00000 0.00000 -0.00000 -3.13604 D63 -3.10264 -0.00000 0.00000 -0.00000 -0.00000 -3.10264 D64 0.10830 -0.00000 -0.00000 -0.00000 -0.00001 0.10830 D65 0.10689 -0.00000 -0.00000 -0.00001 -0.00001 0.10688 D66 -2.96536 -0.00000 -0.00001 -0.00001 -0.00001 -2.96537 D67 -0.04618 0.00000 0.00000 0.00000 0.00001 -0.04617 D68 3.02261 0.00000 0.00001 0.00001 0.00001 3.02262 D69 3.03001 -0.00000 -0.00000 0.00000 -0.00000 3.03001 D70 -0.05149 -0.00000 -0.00000 -0.00000 -0.00000 -0.05150 D71 0.09398 -0.00000 -0.00002 -0.00001 -0.00003 0.09395 D72 -3.10420 -0.00000 -0.00002 -0.00001 -0.00002 -3.10422 D73 -3.07041 -0.00000 -0.00001 -0.00000 -0.00002 -3.07042 D74 0.01461 -0.00000 -0.00001 -0.00000 -0.00001 0.01460 D75 0.00763 -0.00000 0.00001 -0.00001 -0.00001 0.00762 D76 3.13737 0.00000 0.00000 -0.00000 -0.00000 3.13737 D77 -3.12420 -0.00000 0.00000 -0.00001 -0.00001 -3.12421 D78 0.00554 -0.00000 -0.00000 -0.00000 -0.00000 0.00554 D79 -3.06100 -0.00000 0.00001 -0.00006 -0.00005 -3.06105 D80 0.08044 -0.00000 0.00001 -0.00006 -0.00005 0.08039 D81 0.09303 -0.00000 0.00001 -0.00007 -0.00006 0.09297 D82 -3.04872 -0.00000 0.00002 -0.00007 -0.00006 -3.04877 D83 -3.13844 0.00000 0.00000 -0.00000 -0.00000 -3.13844 D84 0.01038 -0.00000 0.00000 -0.00001 -0.00000 0.01037 D85 0.00331 -0.00000 0.00000 -0.00000 -0.00000 0.00331 D86 -3.13106 -0.00000 0.00000 -0.00001 -0.00001 -3.13107 D87 3.13867 -0.00000 -0.00000 0.00000 0.00000 3.13867 D88 -0.00176 -0.00000 -0.00000 0.00000 -0.00000 -0.00176 D89 -0.00307 0.00000 -0.00000 0.00000 0.00000 -0.00307 D90 3.13968 -0.00000 -0.00000 0.00000 0.00000 3.13968 D91 -0.00119 0.00000 -0.00000 0.00000 0.00000 -0.00119 D92 -3.14033 -0.00000 -0.00000 -0.00000 -0.00000 -3.14033 D93 3.13330 0.00000 -0.00000 0.00001 0.00000 3.13330 D94 -0.00583 0.00000 -0.00000 0.00000 0.00000 -0.00583 D95 -0.00119 -0.00000 0.00000 0.00000 0.00000 -0.00119 D96 3.14154 -0.00000 -0.00000 -0.00000 -0.00000 3.14154 D97 3.13796 -0.00000 -0.00000 0.00000 0.00000 3.13796 D98 -0.00250 -0.00000 -0.00000 0.00000 0.00000 -0.00250 D99 0.00142 0.00000 0.00000 -0.00000 -0.00000 0.00142 D100 -3.14100 0.00000 -0.00000 0.00000 0.00000 -3.14100 D101 -3.14131 0.00000 0.00000 -0.00000 0.00000 -3.14131 D102 -0.00054 0.00000 0.00000 0.00000 0.00000 -0.00054 D103 0.00073 -0.00000 -0.00000 -0.00000 -0.00000 0.00073 D104 3.14114 -0.00000 0.00000 -0.00000 -0.00000 3.14114 D105 -3.14003 0.00000 0.00000 -0.00000 -0.00000 -3.14003 D106 0.00038 0.00000 0.00000 -0.00000 -0.00000 0.00038 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000231 0.000006 NO RMS Displacement 0.000055 0.000004 NO Predicted change in Energy=-5.233915D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230439 5.330078 7.763598 2 9 0 -0.203641 7.355447 1.467897 3 9 0 3.054983 10.102374 4.835532 4 8 0 2.795771 5.892474 5.092392 5 1 0 1.848609 5.713657 5.056507 6 7 0 4.825364 6.250013 1.486250 7 7 0 4.794806 8.246439 2.542986 8 7 0 4.713269 7.233230 3.433505 9 7 0 1.924324 7.702735 8.770832 10 7 0 -0.168227 9.200046 15.905313 11 6 0 4.864271 7.603940 1.395686 12 6 0 4.719662 6.055146 2.783204 13 6 0 4.478115 7.503252 4.826019 14 6 0 2.992727 7.285272 5.184376 15 6 0 2.086311 8.055938 4.170285 16 6 0 1.291234 7.347099 3.270592 17 6 0 0.557279 8.048043 2.330764 18 6 0 0.529569 9.442655 2.312491 19 6 0 1.357716 10.111261 3.179604 20 6 0 2.141021 9.441473 4.067317 21 6 0 2.641650 7.810403 6.510101 22 6 0 2.259343 7.094464 7.629692 23 6 0 1.765558 5.490816 9.380485 24 6 0 1.654987 6.829081 9.751414 25 6 0 1.266448 7.316556 11.080798 26 6 0 1.070465 6.442323 12.152837 27 6 0 0.701230 6.922715 13.394976 28 6 0 0.523225 8.296119 13.582239 29 6 0 0.719678 9.179050 12.516686 30 6 0 1.088484 8.688659 11.278676 31 6 0 0.141626 8.795887 14.864509 32 1 0 4.952261 8.129961 0.459990 33 1 0 4.647758 5.110986 3.294369 34 1 0 1.280985 6.268627 3.235183 35 1 0 -0.185379 9.941277 1.667182 36 1 0 2.661010 8.883468 6.635185 37 1 0 1.585631 4.618594 9.986063 38 1 0 1.211432 5.378273 12.027262 39 1 0 0.551806 6.243788 14.221558 40 1 0 0.581579 10.239935 12.665808 41 1 0 1.242822 9.360574 10.447603 42 1 0 4.763464 8.531801 5.012613 43 1 0 5.075334 6.832073 5.440624 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.047177 0.000000 3 F 5.659350 5.431868 0.000000 4 O 2.787692 4.926837 4.225686 0.000000 5 H 2.760665 4.448069 4.556863 0.964561 0.000000 6 N 6.854561 5.149098 5.403020 4.153474 4.679260 7 N 6.506607 5.189812 3.424507 4.004594 4.627402 8 N 5.341922 5.296654 3.598274 2.868159 3.626226 9 N 2.595714 7.614571 4.745865 4.191346 4.214069 10 N 9.328333 14.554820 11.564745 11.689507 11.572344 11 C 7.256571 5.074514 4.620415 4.568747 5.105781 12 C 5.614827 5.259251 4.833555 3.010012 3.677970 13 C 4.290000 5.763476 2.963246 2.344321 3.189055 14 C 3.325094 4.902438 2.839301 1.409659 1.948161 15 C 4.512536 3.610743 2.359825 2.456459 2.515585 16 C 5.013739 2.341885 3.626484 2.774621 2.483604 17 C 6.300990 1.342843 4.090557 4.157393 3.813995 18 C 7.037102 2.367988 3.630245 5.046514 4.814033 19 C 6.680895 3.600317 2.371264 4.850250 4.806523 20 C 5.529381 4.075036 1.364650 3.751649 3.867895 21 C 2.809334 5.807450 2.868476 2.390000 2.671739 22 C 1.769696 6.640942 4.181852 2.858395 2.949002 23 C 1.690052 8.364427 6.601945 4.428364 4.330513 24 C 2.555302 8.505775 6.069623 4.887239 4.829474 25 C 3.984870 9.724738 7.068450 6.342542 6.261013 26 C 4.674190 10.799309 8.418861 7.288957 7.175957 27 C 6.048752 11.969179 9.429447 8.624465 8.503433 28 C 6.750449 12.172529 9.283170 9.111502 9.006324 29 C 6.299908 11.236271 8.081232 8.380447 8.302874 30 C 4.993987 9.984909 6.883299 7.000256 6.938575 31 C 8.172999 13.478252 10.524967 10.534162 10.421653 32 H 8.281929 5.310280 5.160954 5.578168 6.049723 33 H 5.085808 5.648865 5.461325 2.696937 3.362079 34 H 4.721110 2.551193 4.517278 2.425963 1.986809 35 H 8.016583 2.593562 4.534791 6.083759 5.787693 36 H 3.753037 6.102617 2.209004 3.368147 3.633170 37 H 2.421020 9.124199 7.665429 5.199540 5.056565 38 H 4.384009 10.835674 8.799817 7.132107 7.007846 39 H 6.734829 12.824287 10.452371 9.407468 9.271510 40 H 7.131416 11.590084 8.212787 9.008867 8.943938 41 H 4.942082 9.313856 5.943866 6.566403 6.536888 42 H 4.922922 6.214575 2.327437 3.293058 4.054656 43 H 3.968076 6.627522 3.891378 2.490085 3.436591 6 7 8 9 10 6 N 0.000000 7 N 2.259058 0.000000 8 N 2.184281 1.351394 0.000000 9 N 7.974432 6.879051 6.040340 0.000000 10 N 15.541816 14.286107 13.536742 7.584296 0.000000 11 C 1.357510 1.316787 2.076760 7.940140 15.440300 12 C 1.315764 2.205701 1.345665 6.810297 14.351711 13 C 3.584027 2.421748 1.437813 4.703529 12.133357 14 C 4.255168 3.338903 2.455305 3.765425 11.340039 15 C 4.238847 3.165493 2.849667 4.616927 12.004283 16 C 4.108230 3.689613 3.427803 5.547965 12.853001 17 C 4.707724 4.247474 4.376324 6.592611 13.642648 18 C 5.415671 4.435799 4.862260 6.832483 13.612884 19 C 5.459054 3.961873 4.428009 6.114235 12.849221 20 C 4.904387 3.285463 3.448842 5.019285 12.063543 21 C 5.695831 4.534778 3.753688 2.374248 9.904370 22 C 6.711143 5.799155 4.863023 1.335826 8.877640 23 C 8.500455 7.970019 6.862330 2.299885 7.750568 24 C 8.871276 7.989293 7.030818 1.340655 6.842227 25 C 10.288767 9.284838 8.388600 2.432669 5.374177 26 C 11.309833 10.463020 9.482737 3.708864 4.818763 27 C 12.620569 11.673702 10.743546 4.846350 3.499141 28 C 13.000304 11.836976 11.031002 5.046268 2.586864 29 C 12.128744 10.814395 10.111339 4.202631 3.503086 30 C 10.761174 9.499719 8.763792 2.821340 4.821474 31 C 14.401274 13.182334 12.410064 6.442507 1.158718 32 H 2.145581 2.092183 3.114970 8.855564 16.307130 33 H 2.144346 3.227579 2.127809 6.642733 14.104965 34 H 3.952434 4.091188 3.570765 5.754473 13.085322 35 H 6.226211 5.333081 5.869426 7.741043 14.257422 36 H 6.175034 4.658861 4.145577 2.549082 9.697426 37 H 9.241440 8.880285 7.717154 3.332181 7.687864 38 H 11.177359 10.536529 9.463424 4.063948 5.616822 39 H 13.433220 12.585814 11.605122 5.807129 3.477491 40 H 12.606019 11.144364 10.552088 4.838511 3.483959 41 H 10.139825 8.737326 8.109696 2.454473 5.639453 42 H 4.200669 2.486256 2.045089 4.782496 11.975769 43 H 4.004791 3.236577 2.078592 4.666605 11.942025 11 12 13 14 15 11 C 0.000000 12 C 2.084438 0.000000 13 C 3.453468 2.515641 0.000000 14 C 4.237735 3.203302 1.543474 0.000000 15 C 3.952185 3.586322 2.540900 1.563297 0.000000 16 C 4.043246 3.696053 3.549640 2.561537 1.394292 17 C 4.429648 4.637000 4.679321 3.828358 2.392036 18 C 4.796983 5.408666 5.066569 4.355361 2.792459 19 C 4.665292 5.283170 4.387400 3.831264 2.395131 20 C 4.234410 4.445845 3.129590 2.573407 1.390432 21 C 5.580314 4.613981 2.510592 1.468524 2.417318 22 C 6.775547 5.533696 3.598699 2.560044 3.594699 23 C 8.821810 7.250470 5.670187 4.725817 5.816263 24 C 8.984325 7.651612 5.716999 4.780742 5.730638 25 C 10.335778 9.075566 7.033627 6.144006 6.998145 26 C 11.465540 10.062632 8.149841 7.277712 8.207120 27 C 12.719196 11.380254 9.382372 8.532078 9.396678 28 C 12.955148 11.800475 9.640601 8.811603 9.543888 29 C 11.972271 10.977219 8.722414 7.906701 8.531792 30 C 10.635162 9.606971 7.384549 6.537287 7.205915 31 C 14.322476 13.207120 11.011236 10.203711 10.894758 32 H 1.077018 3.123505 4.436191 5.183927 4.688864 33 H 3.141129 1.076057 2.845640 3.322465 4.000123 34 H 4.243436 3.474818 3.778452 2.786213 2.171969 35 H 5.570980 6.356645 6.137620 5.433725 3.870478 36 H 5.826140 5.203385 2.912035 2.183830 2.662859 37 H 9.667282 7.985425 6.581320 5.669858 6.774163 38 H 11.459809 9.910522 8.188080 7.323574 8.346699 39 H 13.599646 12.175490 10.260521 9.418781 10.327956 40 H 12.341214 11.502263 9.172498 8.397350 8.899886 41 H 9.906456 9.041974 6.746775 5.922044 6.466705 42 H 3.735405 3.332567 1.083584 2.172290 2.846596 43 H 4.123330 2.791415 1.088527 2.146696 3.470716 16 17 18 19 20 16 C 0.000000 17 C 1.383217 0.000000 18 C 2.426818 1.395006 0.000000 19 C 2.766458 2.370252 1.372861 0.000000 20 C 2.396521 2.732306 2.382476 1.360227 0.000000 21 C 3.540154 4.676316 4.974441 4.246722 2.979633 22 C 4.472450 5.646677 6.064548 5.451355 4.267665 23 C 6.403246 7.595914 8.191535 7.743757 6.631623 24 C 6.511660 7.599794 7.964604 7.351854 6.274535 25 C 7.810305 8.809147 9.052430 8.381382 7.380316 26 C 8.930937 9.965681 10.301794 9.698584 8.690030 27 C 10.150436 11.122224 11.366664 10.721550 9.768438 28 C 10.383667 11.254261 11.327922 10.592730 9.719200 29 C 9.443145 10.249807 10.209370 9.405169 8.572102 30 C 8.122210 8.986528 9.015174 8.227469 7.326545 31 C 11.740507 12.562914 12.574656 11.821425 10.999715 32 H 4.681398 4.777277 4.971432 4.923678 4.757724 33 H 4.033240 5.127071 6.056973 5.986677 5.063032 34 H 1.079101 2.123216 3.389755 3.843802 3.391026 35 H 3.388372 2.139209 1.084526 2.167361 3.379731 36 H 3.944263 4.863297 4.851950 3.891927 2.678751 37 H 7.254582 8.451167 9.125269 8.749241 7.655075 38 H 8.975628 10.078574 10.552768 10.035119 8.985235 39 H 11.031215 12.026901 12.331225 11.727386 10.763801 40 H 9.856074 10.564947 10.384100 9.518772 8.775161 41 H 7.454255 8.250805 8.166733 7.307568 6.443707 42 H 4.061347 5.011818 5.103546 4.177767 2.932284 43 H 4.392460 5.618063 6.104452 5.448484 4.159944 21 22 23 24 25 21 C 0.000000 22 C 1.382827 0.000000 23 C 3.793037 2.425034 0.000000 24 C 3.527408 2.222022 1.393114 0.000000 25 C 4.798576 3.597957 2.544307 1.468283 0.000000 26 C 6.015042 4.722029 3.012384 2.501615 1.397126 27 C 7.207963 5.974590 4.393093 3.767488 2.414540 28 C 7.398567 6.315924 5.202678 4.255386 2.787317 29 C 6.453390 5.531617 4.953049 3.747518 2.414461 30 C 5.091460 4.150597 3.779915 2.472142 1.397675 31 C 8.775958 7.728011 6.605693 5.683514 4.215462 32 H 6.484203 7.728434 9.833382 9.944590 11.271575 33 H 4.653198 5.332329 6.744787 7.321336 8.770762 34 H 3.866985 4.577215 6.213255 6.550974 7.915304 35 H 5.998881 7.045035 9.116348 8.855931 9.879935 36 H 1.080505 2.085884 4.455176 3.865679 4.915637 37 H 4.835818 3.483720 1.076972 2.223988 2.929048 38 H 6.196761 4.835499 2.706501 2.735154 2.157721 39 H 8.141763 6.862364 5.047390 4.641310 3.394984 40 H 6.931036 6.170198 5.894853 4.613006 3.395210 41 H 4.456869 3.756221 4.048089 2.657634 2.139978 42 H 2.695362 3.896878 6.108464 5.917611 7.108362 43 H 2.832619 3.576405 5.317527 5.502881 6.823042 26 27 28 29 30 26 C 0.000000 27 C 1.382035 0.000000 28 C 2.404001 1.397495 0.000000 29 C 2.783004 2.421319 1.397700 0.000000 30 C 2.410499 2.783389 2.404165 1.381728 0.000000 31 C 3.708797 2.445702 1.428147 2.448108 3.710288 32 H 12.435398 13.669037 13.850538 12.821048 11.501517 33 H 9.645825 10.994531 11.532438 10.818045 9.445493 34 H 8.921830 10.197321 10.571022 9.743302 8.401868 35 H 11.125141 12.142444 12.048952 10.913837 9.776123 36 H 6.239671 7.306166 7.292233 6.200661 4.906403 37 H 2.878592 4.208542 5.252179 5.286936 4.299237 38 H 1.080668 2.125147 3.377189 3.863582 3.396197 39 H 2.141969 1.080049 2.149792 3.398608 3.863415 40 H 3.863160 3.398522 2.149807 1.080178 2.141855 41 H 3.384334 3.863093 3.387747 2.141900 1.079801 42 H 8.305839 9.452773 9.564187 8.548816 7.265922 43 H 7.825899 9.078146 9.441982 8.634275 7.309223 31 32 33 34 35 31 C 0.000000 32 H 15.201179 0.000000 33 H 12.951906 4.152185 0.000000 34 H 11.955184 4.964326 3.560730 0.000000 35 H 13.250973 5.579742 7.024148 4.254081 0.000000 36 H 8.606784 6.629528 5.416627 4.505761 5.822538 37 H 6.582869 10.696260 7.375489 6.956278 10.033504 38 H 4.568867 12.464645 9.388461 8.837320 11.406285 39 H 2.663615 14.570601 11.724484 11.010575 13.108288 40 H 2.667043 13.135328 11.430827 10.256566 11.029378 41 H 4.586999 10.725053 8.990070 7.847331 8.914750 42 H 10.885357 4.574221 3.829847 4.517618 6.137554 43 H 10.817008 5.148434 2.784129 4.424763 7.181999 36 37 38 39 40 36 H 0.000000 37 H 5.529374 0.000000 38 H 6.592583 2.209894 0.000000 39 H 8.304800 4.652899 2.449318 0.000000 40 H 6.521690 6.307823 4.943704 4.288407 0.000000 41 H 4.095536 4.776705 4.284277 4.943136 2.476076 42 H 2.678940 7.081456 8.471539 10.381606 8.886916 43 H 3.385876 6.143170 7.773485 9.895109 9.165732 41 42 43 41 H 0.000000 42 H 6.528469 0.000000 43 H 6.793476 1.780318 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3366345 0.0584632 0.0557308 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.4817046782 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.4464587529 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-47478.chk" B after Tr= 0.000031 -0.000014 0.000003 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= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1470. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2876 224. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1470. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 2688 2461. Error on total polarization charges = 0.00602 SCF Done: E(RPW6B95D3) = -1756.79213802 A.U. after 5 cycles NFock= 5 Conv=0.86D-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 -0.000000040 0.000000386 -0.000000446 2 9 -0.000001309 0.000000972 0.000000350 3 9 0.000000457 -0.000000512 -0.000000088 4 8 -0.000000666 0.000000313 0.000000655 5 1 -0.000000918 0.000000245 -0.000000155 6 7 -0.000000279 -0.000000236 -0.000000394 7 7 -0.000001121 -0.000000514 -0.000000285 8 7 0.000000684 0.000000094 -0.000000117 9 7 0.000000044 0.000000190 0.000001206 10 7 0.000002065 0.000000158 0.000000531 11 6 -0.000001430 -0.000001049 -0.000000681 12 6 -0.000002740 -0.000000721 -0.000000714 13 6 0.000000103 -0.000000171 -0.000000728 14 6 -0.000001555 -0.000001484 -0.000000405 15 6 -0.000000465 0.000001454 -0.000000528 16 6 -0.000000729 -0.000000010 0.000000409 17 6 -0.000000298 0.000001302 0.000000449 18 6 -0.000000487 0.000000662 0.000000059 19 6 0.000000039 0.000000349 0.000000387 20 6 0.000000632 -0.000000153 0.000000441 21 6 0.000000484 0.000000093 0.000000681 22 6 -0.000000049 -0.000001134 -0.000001361 23 6 -0.000000823 -0.000000339 0.000000299 24 6 0.000000829 0.000000425 -0.000000660 25 6 0.000000623 -0.000000089 0.000000208 26 6 0.000000370 0.000000097 0.000000448 27 6 0.000001000 -0.000000276 -0.000000027 28 6 0.000001330 0.000000288 0.000000516 29 6 0.000001487 -0.000000084 0.000000203 30 6 0.000001055 0.000000241 0.000000346 31 6 0.000001663 0.000000023 0.000000249 32 1 -0.000000860 -0.000000441 -0.000000299 33 1 -0.000001230 -0.000000554 -0.000000769 34 1 -0.000000941 0.000000717 -0.000000349 35 1 0.000000038 0.000001174 0.000000507 36 1 0.000000408 -0.000000210 -0.000000066 37 1 -0.000000450 0.000000094 -0.000000167 38 1 0.000000147 0.000000008 0.000000009 39 1 0.000000818 0.000000049 0.000000182 40 1 0.000001797 0.000000136 0.000000449 41 1 0.000001141 -0.000000011 0.000000324 42 1 -0.000000155 -0.000000559 -0.000000235 43 1 -0.000000669 -0.000000921 -0.000000435 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002740 RMS 0.000000733 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000918 RMS 0.000000232 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 21 22 DE= -5.18D-11 DEPred=-5.23D-11 R= 9.90D-01 Trust test= 9.90D-01 RLast= 1.75D-04 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 0 -1 ITU= 1 0 Eigenvalues --- 0.00091 0.00318 0.00582 0.00705 0.01174 Eigenvalues --- 0.01201 0.01522 0.01606 0.01673 0.01838 Eigenvalues --- 0.01861 0.01896 0.02046 0.02076 0.02118 Eigenvalues --- 0.02121 0.02165 0.02182 0.02188 0.02223 Eigenvalues --- 0.02226 0.02250 0.02253 0.02259 0.02290 Eigenvalues --- 0.02313 0.02352 0.02424 0.02511 0.02556 Eigenvalues --- 0.02607 0.03612 0.04267 0.05332 0.05443 Eigenvalues --- 0.05600 0.06132 0.06424 0.07236 0.07503 Eigenvalues --- 0.08127 0.08175 0.09463 0.12711 0.13107 Eigenvalues --- 0.15388 0.15799 0.15860 0.15964 0.15990 Eigenvalues --- 0.16000 0.16008 0.16020 0.16026 0.16111 Eigenvalues --- 0.16370 0.16564 0.19617 0.22011 0.22098 Eigenvalues --- 0.22969 0.23211 0.23449 0.23653 0.23779 Eigenvalues --- 0.23924 0.24372 0.24829 0.24910 0.25012 Eigenvalues --- 0.25121 0.25248 0.25875 0.26178 0.26758 Eigenvalues --- 0.27626 0.29972 0.33075 0.34377 0.34839 Eigenvalues --- 0.34982 0.35451 0.35535 0.35799 0.35865 Eigenvalues --- 0.35885 0.35896 0.35965 0.36049 0.36223 Eigenvalues --- 0.36388 0.36557 0.38083 0.39139 0.39953 Eigenvalues --- 0.40601 0.41463 0.41552 0.42337 0.42977 Eigenvalues --- 0.43913 0.44749 0.45095 0.46135 0.46651 Eigenvalues --- 0.47119 0.47255 0.47429 0.48295 0.49445 Eigenvalues --- 0.50270 0.51107 0.52289 0.52640 0.53822 Eigenvalues --- 0.53953 0.54482 0.55070 0.56806 0.58079 Eigenvalues --- 0.62026 0.68159 1.28822 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-5.46042204D-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= 9.05654767D-04 Quartic linear search produced a step of -0.29031. Iteration 1 RMS(Cart)= 0.00004216 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34424 -0.00000 0.00000 -0.00000 -0.00000 3.34424 R2 3.19374 0.00000 0.00000 -0.00000 -0.00000 3.19373 R3 2.53761 0.00000 -0.00000 0.00000 0.00000 2.53761 R4 2.57882 -0.00000 0.00000 -0.00000 -0.00000 2.57881 R5 1.82276 0.00000 -0.00000 0.00000 0.00000 1.82276 R6 2.66387 -0.00000 -0.00000 -0.00000 -0.00000 2.66387 R7 2.56532 -0.00000 0.00000 -0.00000 -0.00000 2.56532 R8 2.48643 -0.00000 -0.00000 0.00000 0.00000 2.48643 R9 2.55376 -0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48837 0.00000 -0.00000 0.00000 0.00000 2.48837 R11 2.54294 0.00000 0.00000 -0.00000 -0.00000 2.54294 R12 2.71707 -0.00000 -0.00000 -0.00000 -0.00000 2.71707 R13 2.52435 0.00000 -0.00000 0.00000 0.00000 2.52435 R14 2.53347 -0.00000 0.00000 -0.00000 -0.00000 2.53347 R15 2.18966 0.00000 0.00000 -0.00000 -0.00000 2.18966 R16 2.03527 -0.00000 -0.00000 0.00000 0.00000 2.03527 R17 2.03345 -0.00000 -0.00000 0.00000 0.00000 2.03345 R18 2.91674 0.00000 -0.00000 0.00000 0.00000 2.91675 R19 2.04768 0.00000 -0.00000 0.00000 0.00000 2.04768 R20 2.05702 0.00000 -0.00000 0.00000 0.00000 2.05702 R21 2.95420 0.00000 0.00000 -0.00000 -0.00000 2.95420 R22 2.77511 -0.00000 -0.00000 -0.00000 -0.00000 2.77511 R23 2.63483 0.00000 0.00000 -0.00000 0.00000 2.63483 R24 2.62754 -0.00000 0.00000 -0.00000 -0.00000 2.62753 R25 2.61390 0.00000 -0.00000 0.00000 0.00000 2.61390 R26 2.03921 -0.00000 -0.00000 0.00000 0.00000 2.03921 R27 2.63618 -0.00000 0.00000 -0.00000 -0.00000 2.63618 R28 2.59433 0.00000 0.00000 -0.00000 0.00000 2.59433 R29 2.04946 -0.00000 -0.00000 0.00000 0.00000 2.04946 R30 2.57046 0.00000 -0.00000 0.00000 0.00000 2.57046 R31 2.61316 -0.00000 0.00000 -0.00000 -0.00000 2.61316 R32 2.04186 -0.00000 -0.00000 0.00000 0.00000 2.04186 R33 2.63260 0.00000 -0.00000 0.00000 0.00000 2.63261 R34 2.03518 -0.00000 -0.00000 0.00000 0.00000 2.03518 R35 2.77465 0.00000 0.00000 -0.00000 -0.00000 2.77465 R36 2.64018 0.00000 -0.00000 -0.00000 -0.00000 2.64018 R37 2.64122 0.00000 0.00000 -0.00000 -0.00000 2.64122 R38 2.61167 -0.00000 -0.00000 0.00000 0.00000 2.61167 R39 2.04217 -0.00000 -0.00000 0.00000 0.00000 2.04217 R40 2.64088 0.00000 0.00000 -0.00000 -0.00000 2.64088 R41 2.04100 -0.00000 -0.00000 0.00000 0.00000 2.04100 R42 2.64127 -0.00000 0.00000 -0.00000 -0.00000 2.64127 R43 2.69881 -0.00000 -0.00000 0.00000 0.00000 2.69881 R44 2.61109 -0.00000 -0.00000 0.00000 0.00000 2.61109 R45 2.04124 0.00000 -0.00000 0.00000 0.00000 2.04124 R46 2.04053 -0.00000 -0.00000 0.00000 0.00000 2.04053 A1 1.55286 -0.00000 -0.00000 0.00000 0.00000 1.55286 A2 1.89948 -0.00000 0.00000 -0.00000 -0.00000 1.89948 A3 1.78828 0.00000 0.00000 -0.00000 -0.00000 1.78828 A4 1.78391 -0.00000 0.00000 -0.00000 -0.00000 1.78391 A5 1.91521 -0.00000 -0.00000 0.00000 0.00000 1.91521 A6 2.10281 0.00000 0.00000 0.00000 0.00000 2.10281 A7 2.25650 -0.00000 0.00000 -0.00000 -0.00000 2.25650 A8 1.95894 -0.00000 0.00000 -0.00000 -0.00000 1.95894 A9 2.01197 0.00000 -0.00000 0.00000 0.00000 2.01197 A10 2.15007 0.00000 0.00000 -0.00000 -0.00000 2.15007 A11 2.12112 -0.00000 -0.00000 0.00000 0.00000 2.12112 A12 1.92524 0.00000 0.00000 -0.00000 -0.00000 1.92524 A13 2.21876 -0.00000 0.00000 -0.00000 -0.00000 2.21875 A14 2.13919 0.00000 -0.00000 0.00000 0.00000 2.13919 A15 1.93450 -0.00000 -0.00000 0.00000 -0.00000 1.93450 A16 1.87755 0.00000 0.00000 0.00000 0.00000 1.87755 A17 1.91910 0.00000 0.00000 -0.00000 -0.00000 1.91910 A18 1.92570 -0.00000 0.00000 -0.00000 -0.00000 1.92570 A19 1.88581 -0.00000 0.00000 -0.00000 -0.00000 1.88581 A20 1.92151 0.00000 -0.00000 0.00000 0.00000 1.92151 A21 1.83263 0.00000 0.00000 0.00000 0.00000 1.83263 A22 1.94308 0.00000 0.00000 0.00000 0.00000 1.94308 A23 1.95932 -0.00000 0.00000 -0.00000 -0.00000 1.95931 A24 1.91533 -0.00000 0.00000 -0.00000 -0.00000 1.91533 A25 1.97052 -0.00000 0.00000 -0.00001 -0.00001 1.97052 A26 1.84493 0.00000 -0.00001 0.00001 0.00001 1.84494 A27 2.09276 0.00000 0.00000 0.00000 0.00000 2.09276 A28 2.11351 -0.00000 -0.00000 -0.00000 -0.00000 2.11351 A29 2.07287 0.00000 -0.00000 0.00000 0.00000 2.07287 A30 2.07531 -0.00000 -0.00000 -0.00000 -0.00000 2.07531 A31 2.13492 0.00000 0.00000 0.00000 0.00000 2.13493 A32 2.07045 -0.00000 -0.00000 -0.00000 -0.00000 2.07045 A33 2.06678 -0.00000 0.00000 -0.00000 -0.00000 2.06678 A34 2.08972 -0.00000 0.00000 -0.00000 -0.00000 2.08972 A35 2.12474 0.00000 -0.00000 0.00000 0.00000 2.12474 A36 2.05627 -0.00000 0.00000 -0.00000 -0.00000 2.05626 A37 2.07204 0.00000 -0.00000 0.00000 0.00000 2.07205 A38 2.15264 -0.00000 -0.00000 0.00000 -0.00000 2.15264 A39 2.11737 0.00000 -0.00000 0.00000 0.00000 2.11738 A40 2.05698 -0.00000 -0.00000 0.00000 -0.00000 2.05698 A41 2.11133 0.00000 0.00000 0.00000 0.00000 2.11133 A42 2.11337 -0.00000 0.00000 -0.00000 -0.00000 2.11337 A43 2.22922 -0.00000 -0.00000 -0.00000 -0.00000 2.22921 A44 2.04357 0.00000 -0.00000 0.00000 0.00000 2.04357 A45 2.01020 0.00000 0.00000 -0.00000 0.00000 2.01020 A46 1.96628 0.00000 0.00000 0.00000 0.00000 1.96628 A47 2.19193 -0.00000 -0.00000 0.00000 0.00000 2.19193 A48 2.12378 -0.00000 0.00000 -0.00000 -0.00000 2.12378 A49 1.94758 -0.00000 0.00000 -0.00000 -0.00000 1.94758 A50 2.10236 0.00000 0.00000 0.00000 0.00000 2.10236 A51 2.23321 0.00000 -0.00000 -0.00000 -0.00000 2.23321 A52 1.99908 0.00000 0.00000 0.00000 0.00000 1.99908 A53 2.09328 0.00000 0.00000 0.00000 0.00000 2.09328 A54 2.19076 -0.00000 -0.00000 -0.00000 -0.00000 2.19076 A55 2.12246 0.00000 -0.00000 -0.00000 -0.00000 2.12246 A56 2.08037 -0.00000 0.00000 0.00000 0.00000 2.08037 A57 2.08036 -0.00000 0.00000 0.00000 0.00000 2.08036 A58 2.10554 0.00000 0.00000 -0.00000 -0.00000 2.10554 A59 2.10442 -0.00000 0.00000 -0.00000 -0.00000 2.10441 A60 2.07321 -0.00000 -0.00000 0.00000 0.00000 2.07321 A61 2.08986 -0.00000 -0.00000 -0.00000 -0.00000 2.08986 A62 2.10170 0.00000 -0.00000 0.00000 0.00000 2.10170 A63 2.09162 -0.00000 0.00000 -0.00000 -0.00000 2.09162 A64 2.09527 -0.00000 -0.00000 0.00000 0.00000 2.09527 A65 2.09238 0.00000 -0.00000 0.00000 0.00000 2.09238 A66 2.09554 -0.00000 0.00000 -0.00000 -0.00000 2.09554 A67 2.09022 0.00000 -0.00000 0.00000 0.00000 2.09022 A68 2.09117 -0.00000 0.00000 -0.00000 -0.00000 2.09117 A69 2.10179 -0.00000 -0.00000 0.00000 0.00000 2.10179 A70 2.10512 -0.00000 0.00000 -0.00000 -0.00000 2.10512 A71 2.07568 -0.00000 -0.00000 0.00000 0.00000 2.07568 A72 2.10239 0.00000 0.00000 0.00000 0.00000 2.10239 A73 3.14039 0.00000 -0.00000 0.00000 0.00000 3.14039 A74 3.14133 0.00000 -0.00000 0.00000 0.00000 3.14133 D1 -0.00331 0.00000 0.00000 0.00001 0.00001 -0.00331 D2 3.08611 0.00000 -0.00000 0.00001 0.00001 3.08612 D3 -0.00230 -0.00000 -0.00000 -0.00001 -0.00001 -0.00231 D4 3.13036 -0.00000 -0.00000 -0.00001 -0.00001 3.13035 D5 -2.86313 0.00000 0.00001 0.00000 0.00001 -2.86312 D6 -0.79164 -0.00000 0.00001 -0.00000 0.00001 -0.79163 D7 1.27282 0.00000 0.00000 0.00001 0.00002 1.27284 D8 0.00408 0.00000 0.00000 0.00001 0.00001 0.00409 D9 3.13865 0.00000 0.00000 0.00000 0.00000 3.13865 D10 -0.01311 -0.00000 -0.00000 -0.00001 -0.00001 -0.01312 D11 3.13016 0.00000 0.00000 0.00000 0.00000 3.13016 D12 -0.01426 -0.00000 -0.00000 -0.00000 -0.00001 -0.01427 D13 -3.02743 -0.00000 -0.00000 0.00001 0.00000 -3.02742 D14 0.00631 -0.00000 0.00000 -0.00000 0.00000 0.00631 D15 -3.12839 0.00000 0.00000 0.00000 0.00000 -3.12838 D16 0.01815 0.00000 0.00000 0.00001 0.00001 0.01816 D17 -3.12503 0.00000 0.00000 0.00000 0.00000 -3.12503 D18 3.01665 0.00000 0.00000 -0.00000 -0.00000 3.01665 D19 -0.12653 -0.00000 0.00000 -0.00001 -0.00001 -0.12654 D20 1.74109 -0.00000 -0.00000 -0.00001 -0.00001 1.74107 D21 -0.36559 -0.00000 -0.00000 -0.00001 -0.00001 -0.36560 D22 -2.45817 -0.00000 -0.00000 -0.00002 -0.00002 -2.45819 D23 -1.24411 -0.00000 -0.00000 0.00000 -0.00000 -1.24411 D24 2.93240 0.00000 -0.00000 0.00000 0.00000 2.93240 D25 0.83981 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0.00000 -0.00000 0.00000 0.07262 D62 -3.13604 0.00000 0.00000 0.00000 0.00000 -3.13603 D63 -3.10264 -0.00000 0.00000 0.00000 0.00000 -3.10264 D64 0.10830 -0.00000 0.00000 -0.00000 -0.00000 0.10830 D65 0.10688 -0.00000 0.00000 -0.00000 -0.00000 0.10688 D66 -2.96537 -0.00000 0.00000 -0.00001 -0.00000 -2.96537 D67 -0.04617 0.00000 -0.00000 0.00000 0.00000 -0.04617 D68 3.02262 0.00000 -0.00000 0.00001 0.00001 3.02263 D69 3.03001 -0.00000 0.00000 -0.00000 -0.00000 3.03001 D70 -0.05150 -0.00000 0.00000 -0.00000 -0.00000 -0.05150 D71 0.09395 0.00000 0.00001 -0.00002 -0.00001 0.09394 D72 -3.10422 -0.00000 0.00001 -0.00001 -0.00001 -3.10422 D73 -3.07042 0.00000 0.00000 -0.00001 -0.00001 -3.07043 D74 0.01460 -0.00000 0.00000 -0.00001 -0.00001 0.01459 D75 0.00762 0.00000 0.00000 0.00001 0.00001 0.00763 D76 3.13737 0.00000 0.00000 0.00000 0.00000 3.13737 D77 -3.12421 0.00000 0.00000 0.00001 0.00001 -3.12420 D78 0.00554 -0.00000 0.00000 0.00000 0.00000 0.00554 D79 -3.06105 -0.00000 0.00001 0.00006 0.00008 -3.06098 D80 0.08039 -0.00000 0.00001 0.00006 0.00008 0.08046 D81 0.09297 0.00000 0.00002 0.00007 0.00008 0.09306 D82 -3.04877 0.00000 0.00002 0.00007 0.00008 -3.04869 D83 -3.13844 -0.00000 0.00000 0.00000 0.00000 -3.13844 D84 0.01037 0.00000 0.00000 0.00001 0.00001 0.01038 D85 0.00331 -0.00000 0.00000 0.00000 0.00000 0.00331 D86 -3.13107 -0.00000 0.00000 0.00001 0.00001 -3.13106 D87 3.13867 -0.00000 -0.00000 -0.00000 -0.00000 3.13867 D88 -0.00176 0.00000 0.00000 -0.00000 -0.00000 -0.00176 D89 -0.00307 -0.00000 -0.00000 -0.00000 -0.00000 -0.00307 D90 3.13968 0.00000 -0.00000 -0.00000 -0.00000 3.13968 D91 -0.00119 0.00000 -0.00000 -0.00000 -0.00000 -0.00119 D92 -3.14033 0.00000 0.00000 0.00000 0.00000 -3.14032 D93 3.13330 0.00000 -0.00000 -0.00001 -0.00001 3.13330 D94 -0.00583 0.00000 -0.00000 -0.00000 -0.00000 -0.00583 D95 -0.00119 -0.00000 -0.00000 -0.00000 -0.00000 -0.00119 D96 3.14154 -0.00000 0.00000 -0.00000 -0.00000 3.14154 D97 3.13796 -0.00000 -0.00000 -0.00000 -0.00000 3.13796 D98 -0.00250 -0.00000 -0.00000 -0.00000 -0.00000 -0.00250 D99 0.00142 -0.00000 0.00000 0.00000 0.00000 0.00142 D100 -3.14100 -0.00000 -0.00000 0.00000 0.00000 -3.14100 D101 -3.14131 0.00000 -0.00000 0.00000 -0.00000 -3.14131 D102 -0.00054 0.00000 -0.00000 -0.00000 -0.00000 -0.00054 D103 0.00073 0.00000 0.00000 0.00000 0.00000 0.00073 D104 3.14114 0.00000 0.00000 0.00000 0.00000 3.14114 D105 -3.14003 0.00000 0.00000 0.00000 0.00000 -3.14003 D106 0.00038 -0.00000 0.00000 0.00000 0.00000 0.00038 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000258 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-3.987586D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230398 5.330079 7.763590 2 9 0 -0.203625 7.355471 1.467875 3 9 0 3.055006 10.102362 4.835529 4 8 0 2.795752 5.892470 5.092398 5 1 0 1.848588 5.713660 5.056501 6 7 0 4.825364 6.250010 1.486257 7 7 0 4.794798 8.246434 2.542997 8 7 0 4.713267 7.233223 3.433514 9 7 0 1.924327 7.702737 8.770836 10 7 0 -0.168203 9.200041 15.905325 11 6 0 4.864264 7.603938 1.395696 12 6 0 4.719656 6.055141 2.783210 13 6 0 4.478108 7.503240 4.826028 14 6 0 2.992716 7.285267 5.184378 15 6 0 2.086314 8.055939 4.170280 16 6 0 1.291237 7.347107 3.270580 17 6 0 0.557295 8.048060 2.330748 18 6 0 0.529600 9.442671 2.312472 19 6 0 1.357748 10.111268 3.179592 20 6 0 2.141041 9.441472 4.067309 21 6 0 2.641645 7.810400 6.510102 22 6 0 2.259330 7.094464 7.629691 23 6 0 1.765514 5.490817 9.380476 24 6 0 1.654975 6.829083 9.751413 25 6 0 1.266446 7.316557 11.080800 26 6 0 1.070537 6.442329 12.152856 27 6 0 0.701308 6.922719 13.394998 28 6 0 0.523235 8.296116 13.582246 29 6 0 0.719616 9.179043 12.516676 30 6 0 1.088416 8.688654 11.278663 31 6 0 0.141642 8.795883 14.864519 32 1 0 4.952255 8.129961 0.460001 33 1 0 4.647756 5.110979 3.294373 34 1 0 1.280979 6.268636 3.235166 35 1 0 -0.185335 9.941302 1.667156 36 1 0 2.661018 8.883465 6.635190 37 1 0 1.585561 4.618596 9.986049 38 1 0 1.211563 5.378285 12.027292 39 1 0 0.551943 6.243796 14.221594 40 1 0 0.581465 10.239923 12.665787 41 1 0 1.242700 9.360566 10.447577 42 1 0 4.763461 8.531787 5.012629 43 1 0 5.075320 6.832054 5.440632 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.047177 0.000000 3 F 5.659346 5.431867 0.000000 4 O 2.787683 4.926845 4.225681 0.000000 5 H 2.760660 4.448074 4.556860 0.964562 0.000000 6 N 6.854562 5.149088 5.402999 4.153482 4.679263 7 N 6.506601 5.189792 3.424477 4.004595 4.627396 8 N 5.341924 5.296651 3.598254 2.868167 3.626230 9 N 2.595714 7.614592 4.745869 4.191343 4.214077 10 N 9.328331 14.554851 11.564759 11.689502 11.572350 11 C 7.256567 5.074490 4.620388 4.568749 5.105776 12 C 5.614829 5.259246 4.833536 3.010020 3.677974 13 C 4.289999 5.763476 2.963231 2.344324 3.189057 14 C 3.325090 4.902440 2.839296 1.409659 1.948160 15 C 4.512533 3.610743 2.359824 2.456461 2.515586 16 C 5.013738 2.341885 3.626483 2.774627 2.483607 17 C 6.300989 1.342844 4.090556 4.157399 3.813999 18 C 7.037102 2.367988 3.630246 5.046519 4.814036 19 C 6.680892 3.600316 2.371264 4.850251 4.806524 20 C 5.529378 4.075036 1.364650 3.751648 3.867895 21 C 2.809332 5.807459 2.868475 2.389998 2.671744 22 C 1.769695 6.640953 4.181853 2.858390 2.949006 23 C 1.690052 8.364431 6.601945 4.428355 4.330511 24 C 2.555302 8.505792 6.069626 4.887232 4.829478 25 C 3.984869 9.724760 7.068455 6.342535 6.261018 26 C 4.674188 10.799358 8.418862 7.288949 7.175972 27 C 6.048750 11.969229 9.429450 8.624458 8.503447 28 C 6.750447 12.172556 9.283181 9.111496 9.006329 29 C 6.299906 11.236272 8.081249 8.380442 8.302871 30 C 4.993985 9.984904 6.883315 7.000251 6.938570 31 C 8.172997 13.478281 10.524980 10.534156 10.421659 32 H 8.281923 5.310248 5.160927 5.578169 6.049716 33 H 5.085816 5.648870 5.461311 2.696951 3.362091 34 H 4.721113 2.551192 4.517276 2.425973 1.986816 35 H 8.016585 2.593563 4.534792 6.083765 5.787699 36 H 3.753035 6.102630 2.209007 3.368147 3.633176 37 H 2.421022 9.124196 7.665429 5.199532 5.056559 38 H 4.384006 10.835743 8.799809 7.132096 7.007868 39 H 6.734828 12.824354 10.452372 9.407461 9.271530 40 H 7.131415 11.590068 8.212811 9.008864 8.943930 41 H 4.942080 9.313824 5.943888 6.566400 6.536874 42 H 4.922918 6.214575 2.327420 3.293059 4.054657 43 H 3.968078 6.627521 3.891366 2.490084 3.436591 6 7 8 9 10 6 N 0.000000 7 N 2.259058 0.000000 8 N 2.184281 1.351394 0.000000 9 N 7.974429 6.879039 6.040334 0.000000 10 N 15.541812 14.286097 13.536735 7.584296 0.000000 11 C 1.357510 1.316787 2.076760 7.940131 15.440292 12 C 1.315764 2.205701 1.345665 6.810293 14.351706 13 C 3.584026 2.421748 1.437813 4.703520 12.133349 14 C 4.255167 3.338897 2.455306 3.765424 11.340039 15 C 4.238838 3.165473 2.849661 4.616937 12.004296 16 C 4.108221 3.689594 3.427799 5.547981 12.853020 17 C 4.707712 4.247450 4.376318 6.592629 13.642675 18 C 5.415653 4.435768 4.862249 6.832503 13.612915 19 C 5.459034 3.961840 4.427994 6.114249 12.849247 20 C 4.904370 3.285433 3.448827 5.019295 12.063561 21 C 5.695828 4.534767 3.753684 2.374248 9.904371 22 C 6.711140 5.799145 4.863020 1.335827 8.877640 23 C 8.500456 7.970013 6.862331 2.299886 7.750565 24 C 8.871273 7.989282 7.030813 1.340655 6.842226 25 C 10.288764 9.284827 8.388593 2.432668 5.374177 26 C 11.309820 10.462997 9.482717 3.708861 4.818763 27 C 12.620558 11.673680 10.743528 4.846347 3.499142 28 C 13.000300 11.836964 11.030996 5.046268 2.586864 29 C 12.128748 10.814395 10.111345 4.202634 3.503085 30 C 10.761179 9.499720 8.763800 2.821343 4.821474 31 C 14.401271 13.182323 12.410057 6.442508 1.158718 32 H 2.145581 2.092184 3.114970 8.855554 16.307121 33 H 2.144346 3.227579 2.127810 6.642735 14.104964 34 H 3.952428 4.091174 3.570766 5.754492 13.085343 35 H 6.226191 5.333048 5.869413 7.741066 14.257462 36 H 6.175029 4.658848 4.145570 2.549082 9.697429 37 H 9.241444 8.880283 7.717158 3.332181 7.687858 38 H 11.177338 10.536494 9.463390 4.063941 5.616824 39 H 13.433204 12.585786 11.605096 5.807126 3.477492 40 H 12.606029 11.144373 10.552104 4.838516 3.483958 41 H 10.139837 8.737338 8.109717 2.454480 5.639453 42 H 4.200671 2.486260 2.045090 4.782480 11.975755 43 H 4.004789 3.236581 2.078592 4.666594 11.942014 11 12 13 14 15 11 C 0.000000 12 C 2.084437 0.000000 13 C 3.453468 2.515640 0.000000 14 C 4.237730 3.203301 1.543475 0.000000 15 C 3.952167 3.586314 2.540897 1.563296 0.000000 16 C 4.043226 3.696047 3.549640 2.561538 1.394292 17 C 4.429622 4.636992 4.679319 3.828359 2.392036 18 C 4.796950 5.408653 5.066564 4.355361 2.792460 19 C 4.665260 5.283154 4.387392 3.831262 2.395130 20 C 4.234382 4.445830 3.129581 2.573405 1.390431 21 C 5.580306 4.613978 2.510587 1.468524 2.417323 22 C 6.775540 5.533694 3.598694 2.560042 3.594704 23 C 8.821805 7.250471 5.670186 4.725814 5.816263 24 C 8.984317 7.651608 5.716991 4.780739 5.730644 25 C 10.335769 9.075562 7.033618 6.144003 6.998154 26 C 11.465522 10.062616 8.149814 7.277706 8.207135 27 C 12.719179 11.380239 9.382348 8.532073 9.396694 28 C 12.955140 11.800470 9.640592 8.811603 9.543899 29 C 11.972271 10.977224 8.722422 7.906704 8.531797 30 C 10.635162 9.606977 7.384559 6.537290 7.205917 31 C 14.322468 13.207115 11.011228 10.203711 10.894770 32 H 1.077018 3.123505 4.436191 5.183921 4.688845 33 H 3.141129 1.076057 2.845640 3.322470 4.000123 34 H 4.243420 3.474816 3.778455 2.786217 2.171970 35 H 5.570944 6.356631 6.137615 5.433726 3.870479 36 H 5.826129 5.203379 2.912027 2.183831 2.662868 37 H 9.667281 7.985430 6.581322 5.669855 6.774160 38 H 11.459782 9.910494 8.188037 7.323562 8.346716 39 H 13.599624 12.175469 10.260488 9.418774 10.327975 40 H 12.341221 11.502276 9.172517 8.397357 8.899888 41 H 9.906464 9.041990 6.746802 5.922052 6.466700 42 H 3.735408 3.332567 1.083584 2.172291 2.846594 43 H 4.123331 2.791412 1.088528 2.146698 3.470713 16 17 18 19 20 16 C 0.000000 17 C 1.383217 0.000000 18 C 2.426818 1.395006 0.000000 19 C 2.766457 2.370251 1.372861 0.000000 20 C 2.396520 2.732306 2.382477 1.360228 0.000000 21 C 3.540162 4.676324 4.974449 4.246726 2.979637 22 C 4.472458 5.646687 6.064558 5.451362 4.267669 23 C 6.403248 7.595917 8.191539 7.743759 6.631624 24 C 6.511671 7.599808 7.964619 7.351865 6.274542 25 C 7.810319 8.809166 9.052451 8.381398 7.380327 26 C 8.930967 9.965721 10.301836 9.698612 8.690046 27 C 10.150466 11.122265 11.366707 10.721580 9.768455 28 C 10.383684 11.254284 11.327949 10.592752 9.719215 29 C 9.443148 10.249810 10.209377 9.405179 8.572113 30 C 8.122209 8.986526 9.015176 8.227474 7.326553 31 C 11.740526 12.562939 12.574686 11.821450 10.999732 32 H 4.681374 4.777245 4.971391 4.923640 4.757694 33 H 4.033244 5.127074 6.056970 5.986670 5.063025 34 H 1.079101 2.123215 3.389754 3.843801 3.391026 35 H 3.388374 2.139210 1.084526 2.167361 3.379733 36 H 3.944274 4.863309 4.851962 3.891936 2.678760 37 H 7.254579 8.451165 9.125268 8.749240 7.655074 38 H 8.975668 10.078628 10.552821 10.035153 8.985251 39 H 11.031254 12.026954 12.331281 11.727424 10.763822 40 H 9.856068 10.564936 10.384095 9.518774 8.775170 41 H 7.454238 8.250780 8.166712 7.307558 6.443709 42 H 4.061347 5.011817 5.103541 4.177759 2.932275 43 H 4.392459 5.618061 6.104448 5.448477 4.159937 21 22 23 24 25 21 C 0.000000 22 C 1.382826 0.000000 23 C 3.793035 2.425033 0.000000 24 C 3.527407 2.222021 1.393115 0.000000 25 C 4.798576 3.597957 2.544307 1.468283 0.000000 26 C 6.015037 4.722026 3.012384 2.501614 1.397126 27 C 7.207959 5.974587 4.393093 3.767487 2.414540 28 C 7.398567 6.315925 5.202675 4.255385 2.787316 29 C 6.453395 5.531620 4.953046 3.747518 2.414460 30 C 5.091465 4.150600 3.779912 2.472142 1.397675 31 C 8.775959 7.728012 6.605690 5.683513 4.215462 32 H 6.484193 7.728425 9.833376 9.944580 11.271565 33 H 4.653200 5.332333 6.744794 7.321338 8.770763 34 H 3.866996 4.577227 6.213261 6.550988 7.915321 35 H 5.998890 7.045048 9.116355 8.855951 9.879961 36 H 1.080505 2.085884 4.455175 3.865677 4.915636 37 H 4.835817 3.483720 1.076973 2.223988 2.929045 38 H 6.196749 4.835492 2.706503 2.735151 2.157721 39 H 8.141757 6.862361 5.047391 4.641310 3.394985 40 H 6.931044 6.170203 5.894849 4.613006 3.395210 41 H 4.456879 3.756227 4.048085 2.657634 2.139978 42 H 2.695353 3.896868 6.108459 5.917597 7.108346 43 H 2.832614 3.576400 5.317528 5.502872 6.823031 26 27 28 29 30 26 C 0.000000 27 C 1.382035 0.000000 28 C 2.404001 1.397495 0.000000 29 C 2.783004 2.421319 1.397700 0.000000 30 C 2.410500 2.783389 2.404165 1.381728 0.000000 31 C 3.708797 2.445703 1.428147 2.448108 3.710289 32 H 12.435381 13.669021 13.850528 12.821046 11.501514 33 H 9.645814 10.994521 11.532437 10.818055 9.445504 34 H 8.921863 10.197354 10.571041 9.743306 8.401869 35 H 11.125193 12.142498 12.048986 10.913847 9.776126 36 H 6.239665 7.306162 7.292235 6.200669 4.906411 37 H 2.878594 4.208541 5.252173 5.286928 4.299230 38 H 1.080668 2.125148 3.377190 3.863582 3.396197 39 H 2.141969 1.080049 2.149792 3.398608 3.863415 40 H 3.863160 3.398522 2.149807 1.080178 2.141856 41 H 3.384334 3.863093 3.387747 2.141900 1.079802 42 H 8.305803 9.452740 9.564172 8.548821 7.265930 43 H 7.825862 9.078113 9.441972 8.634287 7.309239 31 32 33 34 35 31 C 0.000000 32 H 15.201170 0.000000 33 H 12.951906 4.152184 0.000000 34 H 11.955204 4.964306 3.560739 0.000000 35 H 13.251010 5.579696 7.024145 4.254081 0.000000 36 H 8.606787 6.629517 5.416626 4.505774 5.822551 37 H 6.582864 10.696256 7.375500 6.956279 10.033506 38 H 4.568868 12.464619 9.388438 8.837365 11.406352 39 H 2.663615 14.570580 11.724467 11.010618 13.108357 40 H 2.667043 13.135332 11.430844 10.256561 11.029371 41 H 4.587000 10.725058 8.990091 7.847316 8.914726 42 H 10.885342 4.574225 3.829847 4.517622 6.137548 43 H 10.816998 5.148436 2.784123 4.424765 7.181994 36 37 38 39 40 36 H 0.000000 37 H 5.529373 0.000000 38 H 6.592570 2.209904 0.000000 39 H 8.304793 4.652901 2.449320 0.000000 40 H 6.521704 6.307814 4.943705 4.288407 0.000000 41 H 4.095553 4.776697 4.284276 4.943136 2.476076 42 H 2.678926 7.081455 8.471484 10.381561 8.886936 43 H 3.385870 6.143177 7.773426 9.895063 9.165761 41 42 43 41 H 0.000000 42 H 6.528498 0.000000 43 H 6.793515 1.780319 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3366362 0.0584632 0.0557308 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.4827061235 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.4474601623 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-47478.chk" B after Tr= -0.000065 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= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 213. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 1676 172. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 213. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2127 384. Error on total polarization charges = 0.00602 SCF Done: E(RPW6B95D3) = -1756.79213802 A.U. after 5 cycles NFock= 5 Conv=0.62D-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 -0.000000666 -0.000000181 -0.000000376 2 9 -0.000001077 0.000001102 0.000000544 3 9 0.000000572 0.000000187 0.000000337 4 8 -0.000001502 0.000000038 -0.000000162 5 1 -0.000000268 0.000000285 -0.000000237 6 7 -0.000001521 -0.000000508 -0.000000129 7 7 -0.000000546 -0.000000399 -0.000000471 8 7 -0.000000421 -0.000000150 0.000000053 9 7 -0.000000010 -0.000000132 0.000000449 10 7 0.000001945 0.000000210 0.000000678 11 6 -0.000000869 -0.000000702 -0.000000676 12 6 -0.000001202 -0.000000981 -0.000001118 13 6 -0.000000149 -0.000000430 -0.000000712 14 6 -0.000000360 -0.000000653 -0.000000141 15 6 -0.000000670 0.000000782 -0.000000570 16 6 -0.000000611 0.000000148 0.000000573 17 6 -0.000000622 0.000000718 0.000000070 18 6 -0.000000378 0.000001017 0.000000196 19 6 0.000000262 0.000000620 0.000000475 20 6 -0.000000132 -0.000000180 -0.000000062 21 6 0.000000023 0.000000229 0.000000695 22 6 0.000000292 -0.000000158 -0.000000739 23 6 -0.000000173 -0.000000088 0.000000771 24 6 0.000000380 -0.000000013 -0.000000735 25 6 0.000000562 -0.000000268 0.000000282 26 6 0.000000414 -0.000000075 0.000000373 27 6 0.000000942 -0.000000491 0.000000082 28 6 0.000001169 0.000000428 0.000000746 29 6 0.000001548 0.000000103 0.000000035 30 6 0.000001082 0.000000468 0.000000461 31 6 0.000001923 -0.000000118 -0.000000044 32 1 -0.000000932 -0.000000439 -0.000000235 33 1 -0.000001286 -0.000000379 -0.000000685 34 1 -0.000000939 0.000000623 -0.000000030 35 1 0.000000067 0.000001058 0.000000589 36 1 0.000000414 -0.000000346 -0.000000138 37 1 -0.000000385 0.000000223 -0.000000239 38 1 0.000000091 0.000000178 0.000000078 39 1 0.000000814 0.000000096 0.000000086 40 1 0.000001830 0.000000042 0.000000423 41 1 0.000001139 -0.000000059 0.000000392 42 1 -0.000000062 -0.000001048 -0.000000376 43 1 -0.000000689 -0.000000757 -0.000000512 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001945 RMS 0.000000653 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000633 RMS 0.000000146 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 21 23 DE= -2.23D-11 DEPred=-3.99D-11 R= 5.59D-01 Trust test= 5.59D-01 RLast= 1.71D-04 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 0 ITU= -1 1 0 Eigenvalues --- 0.00084 0.00351 0.00582 0.00691 0.01115 Eigenvalues --- 0.01207 0.01516 0.01597 0.01640 0.01838 Eigenvalues --- 0.01867 0.01913 0.02023 0.02076 0.02118 Eigenvalues --- 0.02122 0.02182 0.02187 0.02189 0.02224 Eigenvalues --- 0.02226 0.02249 0.02254 0.02255 0.02270 Eigenvalues --- 0.02308 0.02353 0.02427 0.02509 0.02544 Eigenvalues --- 0.02601 0.03522 0.04231 0.05230 0.05400 Eigenvalues --- 0.05606 0.06127 0.06430 0.07053 0.07475 Eigenvalues --- 0.08128 0.08191 0.09352 0.12716 0.13118 Eigenvalues --- 0.15459 0.15779 0.15867 0.15963 0.15990 Eigenvalues --- 0.16001 0.16009 0.16015 0.16051 0.16113 Eigenvalues --- 0.16364 0.16411 0.20084 0.21874 0.22049 Eigenvalues --- 0.22933 0.23175 0.23218 0.23617 0.23801 Eigenvalues --- 0.23930 0.24264 0.24851 0.24872 0.25015 Eigenvalues --- 0.25092 0.25274 0.25875 0.26167 0.26621 Eigenvalues --- 0.27752 0.30030 0.32823 0.34378 0.34762 Eigenvalues --- 0.34941 0.35454 0.35541 0.35807 0.35870 Eigenvalues --- 0.35888 0.35898 0.35974 0.36054 0.36223 Eigenvalues --- 0.36396 0.36563 0.37860 0.39216 0.40049 Eigenvalues --- 0.40732 0.41349 0.41663 0.42355 0.42975 Eigenvalues --- 0.43904 0.44904 0.45246 0.46139 0.46756 Eigenvalues --- 0.47088 0.47266 0.47477 0.48045 0.49610 Eigenvalues --- 0.50364 0.51316 0.52265 0.52652 0.53952 Eigenvalues --- 0.54073 0.54551 0.55409 0.56908 0.59362 Eigenvalues --- 0.61429 0.67590 1.28955 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-1.42525196D-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: 0.34302 0.65698 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003151 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34424 0.00000 0.00000 -0.00000 -0.00000 3.34424 R2 3.19373 0.00000 0.00000 0.00000 0.00000 3.19374 R3 2.53761 -0.00000 -0.00000 0.00000 0.00000 2.53761 R4 2.57881 0.00000 0.00000 -0.00000 0.00000 2.57881 R5 1.82276 -0.00000 -0.00000 0.00000 -0.00000 1.82276 R6 2.66387 -0.00000 0.00000 -0.00000 -0.00000 2.66387 R7 2.56532 -0.00000 0.00000 -0.00000 -0.00000 2.56532 R8 2.48643 -0.00000 -0.00000 0.00000 -0.00000 2.48643 R9 2.55376 0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48837 0.00000 -0.00000 0.00000 0.00000 2.48837 R11 2.54294 0.00000 0.00000 0.00000 0.00000 2.54294 R12 2.71707 -0.00000 0.00000 -0.00000 -0.00000 2.71707 R13 2.52435 0.00000 -0.00000 0.00000 0.00000 2.52435 R14 2.53347 -0.00000 0.00000 -0.00000 -0.00000 2.53347 R15 2.18966 0.00000 0.00000 -0.00000 0.00000 2.18966 R16 2.03527 -0.00000 -0.00000 -0.00000 -0.00000 2.03527 R17 2.03345 -0.00000 -0.00000 -0.00000 -0.00000 2.03345 R18 2.91675 0.00000 -0.00000 0.00000 0.00000 2.91675 R19 2.04768 -0.00000 -0.00000 0.00000 -0.00000 2.04768 R20 2.05702 -0.00000 -0.00000 0.00000 -0.00000 2.05702 R21 2.95420 0.00000 0.00000 0.00000 0.00000 2.95420 R22 2.77511 0.00000 0.00000 0.00000 0.00000 2.77511 R23 2.63483 -0.00000 -0.00000 0.00000 0.00000 2.63483 R24 2.62753 -0.00000 0.00000 -0.00000 -0.00000 2.62753 R25 2.61390 0.00000 -0.00000 0.00000 0.00000 2.61390 R26 2.03921 -0.00000 -0.00000 -0.00000 -0.00000 2.03921 R27 2.63618 0.00000 0.00000 -0.00000 0.00000 2.63618 R28 2.59433 0.00000 -0.00000 0.00000 0.00000 2.59433 R29 2.04946 -0.00000 -0.00000 -0.00000 -0.00000 2.04946 R30 2.57046 -0.00000 -0.00000 0.00000 0.00000 2.57046 R31 2.61316 -0.00000 0.00000 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A4 1.78391 -0.00000 0.00000 -0.00000 -0.00000 1.78391 A5 1.91521 -0.00000 -0.00000 -0.00000 -0.00000 1.91521 A6 2.10281 0.00000 -0.00000 0.00000 0.00000 2.10281 A7 2.25650 -0.00000 0.00000 -0.00000 -0.00000 2.25650 A8 1.95894 0.00000 0.00000 -0.00000 0.00000 1.95894 A9 2.01197 0.00000 -0.00000 0.00000 0.00000 2.01197 A10 2.15007 0.00000 0.00000 0.00000 0.00000 2.15007 A11 2.12112 -0.00000 -0.00000 -0.00000 -0.00000 2.12112 A12 1.92524 0.00000 0.00000 -0.00000 0.00000 1.92524 A13 2.21875 -0.00000 0.00000 -0.00000 -0.00000 2.21875 A14 2.13919 -0.00000 -0.00000 0.00000 0.00000 2.13919 A15 1.93450 0.00000 0.00000 0.00000 0.00000 1.93450 A16 1.87755 -0.00000 -0.00000 0.00000 0.00000 1.87756 A17 1.91910 0.00000 0.00000 -0.00000 0.00000 1.91910 A18 1.92570 0.00000 0.00000 -0.00000 -0.00000 1.92570 A19 1.88581 -0.00000 0.00000 -0.00000 -0.00000 1.88581 A20 1.92151 0.00000 -0.00000 0.00000 0.00000 1.92151 A21 1.83263 -0.00000 -0.00000 0.00000 0.00000 1.83263 A22 1.94308 -0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 -0.00583 D95 -0.00119 0.00000 0.00000 -0.00000 0.00000 -0.00119 D96 3.14154 0.00000 0.00000 -0.00000 -0.00000 3.14154 D97 3.13796 0.00000 0.00000 -0.00000 0.00000 3.13796 D98 -0.00250 0.00000 0.00000 -0.00000 0.00000 -0.00250 D99 0.00142 0.00000 -0.00000 -0.00000 -0.00000 0.00142 D100 -3.14100 0.00000 -0.00000 -0.00000 -0.00000 -3.14100 D101 -3.14131 -0.00000 0.00000 0.00000 0.00000 -3.14131 D102 -0.00054 -0.00000 0.00000 0.00000 0.00000 -0.00054 D103 0.00073 -0.00000 -0.00000 0.00000 -0.00000 0.00073 D104 3.14114 0.00000 -0.00000 0.00000 -0.00000 3.14114 D105 -3.14003 -0.00000 -0.00000 0.00000 -0.00000 -3.14003 D106 0.00038 0.00000 -0.00000 0.00000 -0.00000 0.00038 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000189 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-2.826952D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230418 5.330080 7.763595 2 9 0 -0.203617 7.355448 1.467866 3 9 0 3.054981 10.102367 4.835530 4 8 0 2.795759 5.892473 5.092400 5 1 0 1.848597 5.713656 5.056501 6 7 0 4.825368 6.250016 1.486262 7 7 0 4.794784 8.246444 2.542995 8 7 0 4.713268 7.233235 3.433516 9 7 0 1.924323 7.702737 8.770836 10 7 0 -0.168202 9.200043 15.905326 11 6 0 4.864254 7.603943 1.395696 12 6 0 4.719666 6.055150 2.783216 13 6 0 4.478105 7.503254 4.826029 14 6 0 2.992714 7.285270 5.184378 15 6 0 2.086308 8.055936 4.170277 16 6 0 1.291240 7.347097 3.270575 17 6 0 0.557296 8.048044 2.330740 18 6 0 0.529590 9.442655 2.312464 19 6 0 1.357728 10.111259 3.179587 20 6 0 2.141024 9.441469 4.067308 21 6 0 2.641640 7.810403 6.510102 22 6 0 2.259333 7.094464 7.629692 23 6 0 1.765534 5.490816 9.380481 24 6 0 1.654980 6.829082 9.751415 25 6 0 1.266448 7.316556 11.080801 26 6 0 1.070484 6.442324 12.152844 27 6 0 0.701255 6.922714 13.394986 28 6 0 0.523236 8.296116 13.582247 29 6 0 0.719671 9.179048 12.516691 30 6 0 1.088472 8.688658 11.278678 31 6 0 0.141643 8.795884 14.864519 32 1 0 4.952236 8.129964 0.459999 33 1 0 4.647778 5.110989 3.294381 34 1 0 1.280993 6.268626 3.235159 35 1 0 -0.185345 9.941280 1.667144 36 1 0 2.661004 8.883468 6.635188 37 1 0 1.585596 4.618595 9.986057 38 1 0 1.211463 5.378275 12.027270 39 1 0 0.551846 6.243787 14.221571 40 1 0 0.581562 10.239931 12.665812 41 1 0 1.242796 9.360573 10.447603 42 1 0 4.763450 8.531803 5.012629 43 1 0 5.075321 6.832072 5.440635 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.047187 0.000000 3 F 5.659345 5.431868 0.000000 4 O 2.787683 4.926845 4.225682 0.000000 5 H 2.760665 4.448075 4.556860 0.964562 0.000000 6 N 6.854557 5.149079 5.403006 4.153478 4.679258 7 N 6.506597 5.189777 3.424483 4.004590 4.627390 8 N 5.341921 5.296647 3.598260 2.868166 3.626229 9 N 2.595714 7.614598 4.745866 4.191342 4.214079 10 N 9.328332 14.554863 11.564751 11.689502 11.572354 11 C 7.256561 5.074473 4.620395 4.568744 5.105768 12 C 5.614824 5.259244 4.833543 3.010019 3.677972 13 C 4.289996 5.763474 2.963235 2.344324 3.189057 14 C 3.325090 4.902440 2.839297 1.409658 1.948160 15 C 4.512537 3.610743 2.359824 2.456462 2.515586 16 C 5.013745 2.341885 3.626483 2.774627 2.483608 17 C 6.300998 1.342844 4.090556 4.157399 3.814000 18 C 7.037110 2.367988 3.630246 5.046520 4.814037 19 C 6.680897 3.600316 2.371264 4.850252 4.806523 20 C 5.529380 4.075037 1.364650 3.751649 3.867894 21 C 2.809332 5.807462 2.868473 2.389998 2.671745 22 C 1.769694 6.640959 4.181850 2.858389 2.949008 23 C 1.690052 8.364442 6.601943 4.428356 4.330515 24 C 2.555302 8.505800 6.069623 4.887232 4.829480 25 C 3.984869 9.724769 7.068451 6.342535 6.261021 26 C 4.674189 10.799347 8.418861 7.288949 7.175967 27 C 6.048751 11.969220 9.429448 8.624458 8.503443 28 C 6.750449 12.172568 9.283174 9.111496 9.006333 29 C 6.299907 11.236303 8.081238 8.380442 8.302882 30 C 4.993986 9.984937 6.883305 7.000251 6.938581 31 C 8.172999 13.478293 10.524973 10.534156 10.421662 32 H 8.281917 5.310225 5.160932 5.578163 6.049706 33 H 5.085813 5.648875 5.461318 2.696954 3.362096 34 H 4.721123 2.551191 4.517277 2.425974 1.986820 35 H 8.016595 2.593563 4.534792 6.083766 5.787700 36 H 3.753035 6.102632 2.209004 3.368146 3.633176 37 H 2.421021 9.124211 7.665427 5.199532 5.056565 38 H 4.384007 10.835713 8.799813 7.132097 7.007855 39 H 6.734829 12.824332 10.452372 9.407461 9.271521 40 H 7.131416 11.590114 8.212797 9.008864 8.943945 41 H 4.942081 9.313877 5.943873 6.566400 6.536893 42 H 4.922915 6.214572 2.327424 3.293059 4.054657 43 H 3.968072 6.627519 3.891369 2.490084 3.436591 6 7 8 9 10 6 N 0.000000 7 N 2.259058 0.000000 8 N 2.184281 1.351394 0.000000 9 N 7.974426 6.879038 6.040333 0.000000 10 N 15.541808 14.286093 13.536732 7.584295 0.000000 11 C 1.357510 1.316787 2.076760 7.940129 15.440288 12 C 1.315764 2.205701 1.345665 6.810292 14.351703 13 C 3.584026 2.421748 1.437812 4.703519 12.133346 14 C 4.255166 3.338894 2.455307 3.765424 11.340038 15 C 4.238837 3.165467 2.849662 4.616939 12.004297 16 C 4.108214 3.689582 3.427796 5.547985 12.853027 17 C 4.707705 4.247437 4.376315 6.592635 13.642684 18 C 5.415650 4.435758 4.862248 6.832508 13.612923 19 C 5.459036 3.961835 4.427996 6.114252 12.849249 20 C 4.904373 3.285431 3.448830 5.019295 12.063560 21 C 5.695827 4.534766 3.753685 2.374248 9.904369 22 C 6.711137 5.799143 4.863018 1.335828 8.877640 23 C 8.500451 7.970010 6.862329 2.299886 7.750567 24 C 8.871270 7.989280 7.030812 1.340654 6.842227 25 C 10.288761 9.284825 8.388592 2.432668 5.374177 26 C 11.309824 10.463004 9.482726 3.708863 4.818763 27 C 12.620560 11.673686 10.743535 4.846349 3.499142 28 C 13.000297 11.836962 11.030994 5.046268 2.586864 29 C 12.128740 10.814384 10.111333 4.202631 3.503085 30 C 10.761170 9.499708 8.763787 2.821340 4.821474 31 C 14.401267 13.182320 12.410055 6.442507 1.158718 32 H 2.145581 2.092183 3.114969 8.855551 16.307117 33 H 2.144345 3.227579 2.127810 6.642734 14.104962 34 H 3.952415 4.091159 3.570760 5.754499 13.085354 35 H 6.226186 5.333036 5.869411 7.741073 14.257474 36 H 6.175029 4.658847 4.145571 2.549082 9.697427 37 H 9.241437 8.880278 7.717154 3.332181 7.687862 38 H 11.177347 10.536510 9.463409 4.063946 5.616823 39 H 13.433209 12.585797 11.605109 5.807128 3.477492 40 H 12.606016 11.144355 10.552085 4.838512 3.483958 41 H 10.139823 8.737318 8.109695 2.454475 5.639452 42 H 4.200672 2.486262 2.045090 4.782480 11.975750 43 H 4.004789 3.236583 2.078591 4.666592 11.942008 11 12 13 14 15 11 C 0.000000 12 C 2.084437 0.000000 13 C 3.453467 2.515639 0.000000 14 C 4.237726 3.203301 1.543476 0.000000 15 C 3.952162 3.586316 2.540898 1.563297 0.000000 16 C 4.043213 3.696046 3.549638 2.561538 1.394292 17 C 4.429607 4.636991 4.679317 3.828359 2.392036 18 C 4.796940 5.408654 5.066563 4.355362 2.792460 19 C 4.665256 5.283158 4.387392 3.831263 2.395130 20 C 4.234382 4.445834 3.129582 2.573405 1.390431 21 C 5.580304 4.613977 2.510587 1.468524 2.417325 22 C 6.775536 5.533692 3.598692 2.560042 3.594706 23 C 8.821801 7.250468 5.670183 4.725814 5.816267 24 C 8.984314 7.651606 5.716989 4.780739 5.730647 25 C 10.335766 9.075559 7.033617 6.144004 6.998156 26 C 11.465526 10.062622 8.149827 7.277709 8.207132 27 C 12.719182 11.380244 9.382358 8.532075 9.396691 28 C 12.955137 11.800467 9.640590 8.811602 9.543901 29 C 11.972261 10.977214 8.722407 7.906701 8.531805 30 C 10.635153 9.606967 7.384543 6.537288 7.205926 31 C 14.322464 13.207112 11.011225 10.203710 10.894772 32 H 1.077018 3.123504 4.436190 5.183916 4.688837 33 H 3.141129 1.076057 2.845640 3.322473 4.000130 34 H 4.243401 3.474809 3.778452 2.786217 2.171970 35 H 5.570931 6.356631 6.137613 5.433727 3.870479 36 H 5.826128 5.203380 2.912027 2.183831 2.662868 37 H 9.667275 7.985424 6.581318 5.669855 6.774165 38 H 11.459793 9.910509 8.188062 7.323568 8.346709 39 H 13.599630 12.175478 10.260505 9.418778 10.327969 40 H 12.341207 11.502260 9.172494 8.397352 8.899899 41 H 9.906449 9.041973 6.746773 5.922046 6.466715 42 H 3.735410 3.332567 1.083584 2.172291 2.846594 43 H 4.123332 2.791411 1.088528 2.146697 3.470713 16 17 18 19 20 16 C 0.000000 17 C 1.383217 0.000000 18 C 2.426819 1.395006 0.000000 19 C 2.766457 2.370250 1.372861 0.000000 20 C 2.396520 2.732306 2.382478 1.360228 0.000000 21 C 3.540165 4.676327 4.974452 4.246728 2.979637 22 C 4.472463 5.646692 6.064563 5.451364 4.267670 23 C 6.403256 7.595927 8.191548 7.743764 6.631626 24 C 6.511677 7.599816 7.964626 7.351869 6.274542 25 C 7.810325 8.809174 9.052458 8.381401 7.380327 26 C 8.930960 9.965713 10.301827 9.698605 8.690042 27 C 10.150462 11.122258 11.366700 10.721574 9.768451 28 C 10.383691 11.254293 11.327957 10.592755 9.719215 29 C 9.443166 10.249835 10.209401 9.405192 8.572116 30 C 8.122230 8.986552 9.015202 8.227489 7.326558 31 C 11.740532 12.562948 12.574694 11.821452 10.999731 32 H 4.681357 4.777225 4.971376 4.923634 4.757692 33 H 4.033249 5.127079 6.056977 5.986677 5.063032 34 H 1.079101 2.123215 3.389754 3.843800 3.391026 35 H 3.388374 2.139210 1.084526 2.167361 3.379733 36 H 3.944275 4.863311 4.851965 3.891937 2.678759 37 H 7.254589 8.451177 9.125280 8.749246 7.655077 38 H 8.975652 10.078606 10.552800 10.035139 8.985245 39 H 11.031242 12.026937 12.331264 11.727412 10.763815 40 H 9.856095 10.564973 10.384130 9.518795 8.775177 41 H 7.454271 8.250824 8.166755 7.307585 6.443720 42 H 4.061345 5.011814 5.103540 4.177758 2.932276 43 H 4.392457 5.618059 6.104447 5.448477 4.159937 21 22 23 24 25 21 C 0.000000 22 C 1.382826 0.000000 23 C 3.793036 2.425034 0.000000 24 C 3.527407 2.222021 1.393115 0.000000 25 C 4.798575 3.597958 2.544307 1.468283 0.000000 26 C 6.015040 4.722029 3.012384 2.501615 1.397126 27 C 7.207961 5.974589 4.393093 3.767488 2.414540 28 C 7.398566 6.315925 5.202677 4.255386 2.787317 29 C 6.453391 5.531618 4.953048 3.747518 2.414460 30 C 5.091461 4.150598 3.779915 2.472142 1.397675 31 C 8.775958 7.728012 6.605692 5.683514 4.215462 32 H 6.484190 7.728421 9.833371 9.944577 11.271562 33 H 4.653202 5.332332 6.744792 7.321337 8.770761 34 H 3.867000 4.577234 6.213272 6.550998 7.915331 35 H 5.998894 7.045054 9.116366 8.855960 9.879971 36 H 1.080505 2.085884 4.455176 3.865677 4.915636 37 H 4.835817 3.483720 1.076972 2.223988 2.929047 38 H 6.196756 4.835497 2.706501 2.735153 2.157721 39 H 8.141761 6.862363 5.047390 4.641311 3.394985 40 H 6.931038 6.170201 5.894852 4.613006 3.395210 41 H 4.456871 3.756224 4.048088 2.657634 2.139978 42 H 2.695352 3.896866 6.108456 5.917596 7.108345 43 H 2.832612 3.576396 5.317522 5.502868 6.823028 26 27 28 29 30 26 C 0.000000 27 C 1.382035 0.000000 28 C 2.404001 1.397495 0.000000 29 C 2.783004 2.421319 1.397700 0.000000 30 C 2.410499 2.783389 2.404165 1.381728 0.000000 31 C 3.708797 2.445703 1.428147 2.448108 3.710288 32 H 12.435383 13.669022 13.850525 12.821037 11.501505 33 H 9.645821 10.994526 11.532435 10.818046 9.445495 34 H 8.921860 10.197352 10.571052 9.743329 8.401893 35 H 11.125184 12.142491 12.048998 10.913878 9.776158 36 H 6.239669 7.306165 7.292233 6.200663 4.906405 37 H 2.878593 4.208541 5.252177 5.286933 4.299234 38 H 1.080668 2.125147 3.377189 3.863582 3.396197 39 H 2.141969 1.080049 2.149792 3.398608 3.863415 40 H 3.863159 3.398522 2.149807 1.080178 2.141856 41 H 3.384334 3.863093 3.387747 2.141900 1.079801 42 H 8.305817 9.452751 9.564169 8.548802 7.265910 43 H 7.825878 9.078125 9.441967 8.634265 7.309215 31 32 33 34 35 31 C 0.000000 32 H 15.201166 0.000000 33 H 12.951904 4.152184 0.000000 34 H 11.955215 4.964284 3.560741 0.000000 35 H 13.251022 5.579677 7.024151 4.254081 0.000000 36 H 8.606785 6.629515 5.416628 4.505777 5.822554 37 H 6.582868 10.696249 7.375495 6.956292 10.033520 38 H 4.568868 12.464627 9.388453 8.837351 11.406327 39 H 2.663615 14.570585 11.724477 11.010609 13.108339 40 H 2.667043 13.135319 11.430830 10.256591 11.029417 41 H 4.586999 10.725044 8.990075 7.847352 8.914778 42 H 10.885338 4.574227 3.829846 4.517618 6.137546 43 H 10.816992 5.148438 2.784121 4.424762 7.181993 36 37 38 39 40 36 H 0.000000 37 H 5.529373 0.000000 38 H 6.592579 2.209896 0.000000 39 H 8.304798 4.652899 2.449319 0.000000 40 H 6.521694 6.307820 4.943704 4.288407 0.000000 41 H 4.095540 4.776703 4.284276 4.943136 2.476076 42 H 2.678926 7.081450 8.471514 10.381582 8.886906 43 H 3.385869 6.143168 7.773460 9.895086 9.165726 41 42 43 41 H 0.000000 42 H 6.528462 0.000000 43 H 6.793474 1.780319 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3366364 0.0584632 0.0557308 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.4827251497 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.4474791820 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-47478.chk" B after Tr= 0.000045 -0.000025 0.000013 Rot= 1.000000 0.000000 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1098. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3431 1155. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2940. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2775 1224. Error on total polarization charges = 0.00602 SCF Done: E(RPW6B95D3) = -1756.79213802 A.U. after 6 cycles NFock= 6 Conv=0.12D-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 -0.000000742 -0.000000307 -0.000000192 2 9 -0.000000955 0.000001147 0.000000502 3 9 0.000000553 0.000000181 0.000000331 4 8 -0.000001437 -0.000000238 -0.000000292 5 1 -0.000000370 0.000000297 -0.000000206 6 7 -0.000001699 -0.000000513 -0.000000218 7 7 -0.000000395 -0.000000502 -0.000000601 8 7 -0.000000783 -0.000000478 -0.000000027 9 7 0.000000206 -0.000000157 0.000000234 10 7 0.000001926 0.000000187 0.000000654 11 6 -0.000000784 -0.000000367 -0.000000650 12 6 -0.000000889 -0.000000874 -0.000000915 13 6 -0.000000318 -0.000000575 -0.000000605 14 6 -0.000000432 -0.000000010 -0.000000165 15 6 -0.000000437 0.000000239 -0.000000381 16 6 -0.000000593 0.000000403 0.000000374 17 6 -0.000000774 0.000000696 0.000000117 18 6 -0.000000329 0.000000912 0.000000292 19 6 0.000000326 0.000000645 0.000000472 20 6 -0.000000109 -0.000000047 -0.000000119 21 6 0.000000004 -0.000000022 0.000000436 22 6 0.000000196 0.000000076 -0.000000391 23 6 -0.000000095 -0.000000008 0.000000314 24 6 0.000000220 -0.000000015 -0.000000353 25 6 0.000000581 -0.000000173 0.000000243 26 6 0.000000519 -0.000000083 0.000000171 27 6 0.000000890 -0.000000193 0.000000230 28 6 0.000001200 0.000000244 0.000000598 29 6 0.000001477 0.000000146 0.000000203 30 6 0.000001074 0.000000262 0.000000375 31 6 0.000001961 -0.000000071 0.000000010 32 1 -0.000000935 -0.000000435 -0.000000326 33 1 -0.000001339 -0.000000425 -0.000000568 34 1 -0.000000972 0.000000556 0.000000155 35 1 -0.000000010 0.000001056 0.000000561 36 1 0.000000370 -0.000000228 -0.000000067 37 1 -0.000000404 0.000000114 -0.000000202 38 1 0.000000115 0.000000106 0.000000071 39 1 0.000000820 0.000000076 0.000000088 40 1 0.000001821 0.000000033 0.000000415 41 1 0.000001132 -0.000000006 0.000000348 42 1 -0.000000013 -0.000000894 -0.000000375 43 1 -0.000000576 -0.000000756 -0.000000541 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001961 RMS 0.000000620 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000536 RMS 0.000000108 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 21 24 DE= -8.46D-11 DEPred=-2.83D-11 R= 2.99D+00 Trust test= 2.99D+00 RLast= 1.17D-04 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 ITU= 0 -1 1 0 Eigenvalues --- 0.00086 0.00352 0.00583 0.00677 0.01119 Eigenvalues --- 0.01202 0.01506 0.01593 0.01624 0.01839 Eigenvalues --- 0.01870 0.01931 0.02000 0.02076 0.02119 Eigenvalues --- 0.02122 0.02171 0.02182 0.02188 0.02224 Eigenvalues --- 0.02226 0.02237 0.02251 0.02254 0.02259 Eigenvalues --- 0.02302 0.02353 0.02426 0.02507 0.02539 Eigenvalues --- 0.02599 0.03438 0.04235 0.05198 0.05372 Eigenvalues --- 0.05629 0.06157 0.06483 0.07095 0.07459 Eigenvalues --- 0.08121 0.08152 0.09319 0.12711 0.13128 Eigenvalues --- 0.15546 0.15776 0.15842 0.15959 0.15986 Eigenvalues --- 0.16001 0.16008 0.16013 0.16081 0.16116 Eigenvalues --- 0.16307 0.16411 0.19750 0.21587 0.22045 Eigenvalues --- 0.22916 0.23110 0.23258 0.23618 0.23814 Eigenvalues --- 0.23938 0.24255 0.24861 0.24866 0.25016 Eigenvalues --- 0.25074 0.25294 0.25874 0.26149 0.26624 Eigenvalues --- 0.27784 0.29955 0.32642 0.34553 0.34706 Eigenvalues --- 0.34933 0.35460 0.35536 0.35802 0.35859 Eigenvalues --- 0.35878 0.35903 0.35968 0.36049 0.36222 Eigenvalues --- 0.36398 0.36601 0.37609 0.38648 0.40184 Eigenvalues --- 0.40532 0.41250 0.41695 0.42354 0.42971 Eigenvalues --- 0.43929 0.44887 0.45234 0.46140 0.46703 Eigenvalues --- 0.47060 0.47285 0.47445 0.47884 0.49533 Eigenvalues --- 0.50088 0.51373 0.52258 0.52661 0.53893 Eigenvalues --- 0.54173 0.54552 0.55544 0.56895 0.59031 Eigenvalues --- 0.60894 0.67613 1.28985 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-9.30372522D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.61389889D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001904 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34424 0.00000 0.00000 0.00000 0.00000 3.34424 R2 3.19374 0.00000 0.00000 -0.00000 -0.00000 3.19374 R3 2.53761 -0.00000 0.00000 0.00000 0.00000 2.53761 R4 2.57881 0.00000 0.00000 0.00000 0.00000 2.57881 R5 1.82276 -0.00000 0.00000 -0.00000 -0.00000 1.82276 R6 2.66387 0.00000 0.00000 0.00000 0.00000 2.66387 R7 2.56532 0.00000 0.00000 0.00000 0.00000 2.56532 R8 2.48643 -0.00000 0.00000 -0.00000 -0.00000 2.48643 R9 2.55376 0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48837 -0.00000 0.00000 -0.00000 -0.00000 2.48837 R11 2.54294 0.00000 0.00000 0.00000 0.00000 2.54294 R12 2.71707 -0.00000 0.00000 -0.00000 -0.00000 2.71707 R13 2.52435 0.00000 0.00000 0.00000 0.00000 2.52435 R14 2.53347 -0.00000 0.00000 -0.00000 -0.00000 2.53347 R15 2.18966 0.00000 0.00000 0.00000 0.00000 2.18966 R16 2.03527 -0.00000 0.00000 -0.00000 -0.00000 2.03527 R17 2.03345 -0.00000 0.00000 -0.00000 -0.00000 2.03345 R18 2.91675 0.00000 0.00000 0.00000 0.00000 2.91675 R19 2.04768 -0.00000 0.00000 -0.00000 -0.00000 2.04768 R20 2.05702 -0.00000 0.00000 -0.00000 -0.00000 2.05702 R21 2.95420 0.00000 0.00000 -0.00000 -0.00000 2.95420 R22 2.77511 0.00000 0.00000 0.00000 0.00000 2.77511 R23 2.63483 -0.00000 0.00000 -0.00000 -0.00000 2.63483 R24 2.62753 0.00000 0.00000 0.00000 0.00000 2.62753 R25 2.61390 0.00000 0.00000 0.00000 0.00000 2.61390 R26 2.03921 -0.00000 0.00000 0.00000 0.00000 2.03921 R27 2.63618 0.00000 0.00000 -0.00000 -0.00000 2.63618 R28 2.59433 0.00000 0.00000 0.00000 0.00000 2.59433 R29 2.04946 -0.00000 0.00000 -0.00000 -0.00000 2.04946 R30 2.57046 -0.00000 0.00000 0.00000 0.00000 2.57046 R31 2.61316 -0.00000 0.00000 -0.00000 -0.00000 2.61316 R32 2.04186 -0.00000 0.00000 -0.00000 -0.00000 2.04186 R33 2.63261 -0.00000 0.00000 0.00000 0.00000 2.63261 R34 2.03518 -0.00000 0.00000 -0.00000 -0.00000 2.03518 R35 2.77465 0.00000 0.00000 0.00000 0.00000 2.77465 R36 2.64018 0.00000 0.00000 -0.00000 -0.00000 2.64018 R37 2.64122 0.00000 0.00000 0.00000 0.00000 2.64122 R38 2.61167 -0.00000 0.00000 -0.00000 -0.00000 2.61167 R39 2.04217 -0.00000 0.00000 -0.00000 -0.00000 2.04217 R40 2.64088 0.00000 0.00000 0.00000 0.00000 2.64088 R41 2.04100 -0.00000 0.00000 -0.00000 -0.00000 2.04100 R42 2.64127 0.00000 0.00000 -0.00000 -0.00000 2.64127 R43 2.69881 -0.00000 0.00000 -0.00000 -0.00000 2.69881 R44 2.61109 -0.00000 0.00000 -0.00000 -0.00000 2.61109 R45 2.04124 -0.00000 0.00000 -0.00000 -0.00000 2.04124 R46 2.04053 -0.00000 0.00000 -0.00000 -0.00000 2.04053 A1 1.55286 -0.00000 0.00000 0.00000 0.00000 1.55286 A2 1.89948 0.00000 0.00000 -0.00000 -0.00000 1.89948 A3 1.78828 0.00000 0.00000 0.00000 0.00000 1.78828 A4 1.78391 0.00000 0.00000 -0.00000 -0.00000 1.78391 A5 1.91521 -0.00000 0.00000 0.00000 0.00000 1.91521 A6 2.10281 0.00000 0.00000 -0.00000 -0.00000 2.10281 A7 2.25650 -0.00000 0.00000 -0.00000 -0.00000 2.25650 A8 1.95894 0.00000 0.00000 0.00000 0.00000 1.95894 A9 2.01197 -0.00000 0.00000 -0.00000 -0.00000 2.01197 A10 2.15007 0.00000 0.00000 0.00000 0.00000 2.15007 A11 2.12112 -0.00000 0.00000 -0.00000 -0.00000 2.12112 A12 1.92524 -0.00000 0.00000 -0.00000 -0.00000 1.92524 A13 2.21875 0.00000 0.00000 0.00000 0.00000 2.21875 A14 2.13919 -0.00000 0.00000 -0.00000 -0.00000 2.13919 A15 1.93450 0.00000 0.00000 0.00000 0.00000 1.93450 A16 1.87756 -0.00000 0.00000 0.00000 0.00000 1.87756 A17 1.91910 -0.00000 0.00000 -0.00000 -0.00000 1.91910 A18 1.92570 0.00000 0.00000 -0.00000 -0.00000 1.92570 A19 1.88581 -0.00000 0.00000 -0.00000 -0.00000 1.88581 A20 1.92151 -0.00000 0.00000 0.00000 0.00000 1.92151 A21 1.83263 -0.00000 0.00000 -0.00000 -0.00000 1.83263 A22 1.94308 -0.00000 0.00000 -0.00000 -0.00000 1.94308 A23 1.95931 0.00000 0.00000 -0.00000 -0.00000 1.95931 A24 1.91533 0.00000 0.00000 -0.00000 -0.00000 1.91533 A25 1.97052 -0.00000 0.00000 -0.00000 -0.00000 1.97051 A26 1.84494 0.00000 0.00000 0.00001 0.00001 1.84494 A27 2.09276 -0.00000 0.00000 -0.00000 -0.00000 2.09276 A28 2.11351 0.00000 0.00000 0.00000 0.00000 2.11351 A29 2.07287 0.00000 0.00000 0.00000 0.00000 2.07288 A30 2.07531 -0.00000 0.00000 0.00000 0.00000 2.07531 A31 2.13493 -0.00000 0.00000 -0.00000 -0.00000 2.13493 A32 2.07045 0.00000 0.00000 0.00000 0.00000 2.07045 A33 2.06678 -0.00000 0.00000 -0.00000 -0.00000 2.06678 A34 2.08972 0.00000 0.00000 0.00000 0.00000 2.08972 A35 2.12474 -0.00000 0.00000 0.00000 0.00000 2.12474 A36 2.05626 0.00000 0.00000 -0.00000 -0.00000 2.05626 A37 2.07205 -0.00000 0.00000 0.00000 0.00000 2.07205 A38 2.15264 -0.00000 0.00000 -0.00000 -0.00000 2.15264 A39 2.11738 -0.00000 0.00000 0.00000 0.00000 2.11738 A40 2.05698 0.00000 0.00000 0.00000 0.00000 2.05698 A41 2.11133 -0.00000 0.00000 -0.00000 -0.00000 2.11133 A42 2.11337 -0.00000 0.00000 -0.00000 -0.00000 2.11337 A43 2.22921 0.00000 0.00000 0.00000 0.00000 2.22921 A44 2.04357 -0.00000 0.00000 0.00000 0.00000 2.04357 A45 2.01020 -0.00000 0.00000 -0.00000 -0.00000 2.01020 A46 1.96628 -0.00000 0.00000 -0.00000 -0.00000 1.96628 A47 2.19193 0.00000 0.00000 0.00000 0.00000 2.19193 A48 2.12378 -0.00000 0.00000 -0.00000 -0.00000 2.12377 A49 1.94757 0.00000 0.00000 0.00000 0.00000 1.94757 A50 2.10236 -0.00000 0.00000 -0.00000 -0.00000 2.10236 A51 2.23321 -0.00000 0.00000 0.00000 0.00000 2.23321 A52 1.99908 0.00000 0.00000 -0.00000 -0.00000 1.99908 A53 2.09328 0.00000 0.00000 -0.00000 -0.00000 2.09328 A54 2.19076 -0.00000 0.00000 0.00000 0.00000 2.19076 A55 2.12246 0.00000 0.00000 0.00000 0.00000 2.12246 A56 2.08037 -0.00000 0.00000 -0.00000 -0.00000 2.08037 A57 2.08036 -0.00000 0.00000 -0.00000 -0.00000 2.08036 A58 2.10554 0.00000 0.00000 0.00000 0.00000 2.10554 A59 2.10441 0.00000 0.00000 0.00000 0.00000 2.10442 A60 2.07321 -0.00000 0.00000 -0.00000 -0.00000 2.07321 A61 2.08986 -0.00000 0.00000 0.00000 0.00000 2.08986 A62 2.10170 -0.00000 0.00000 -0.00000 -0.00000 2.10170 A63 2.09162 0.00000 0.00000 0.00000 0.00000 2.09162 A64 2.09527 0.00000 0.00000 -0.00000 -0.00000 2.09527 A65 2.09238 -0.00000 0.00000 0.00000 0.00000 2.09238 A66 2.09554 0.00000 0.00000 0.00000 0.00000 2.09554 A67 2.09022 -0.00000 0.00000 -0.00000 -0.00000 2.09022 A68 2.09117 0.00000 0.00000 0.00000 0.00000 2.09117 A69 2.10179 -0.00000 0.00000 -0.00000 -0.00000 2.10179 A70 2.10512 0.00000 0.00000 0.00000 0.00000 2.10512 A71 2.07568 -0.00000 0.00000 -0.00000 -0.00000 2.07568 A72 2.10239 -0.00000 0.00000 -0.00000 -0.00000 2.10239 A73 3.14039 -0.00000 0.00000 -0.00000 -0.00000 3.14039 A74 3.14133 -0.00000 0.00000 -0.00000 -0.00000 3.14133 D1 -0.00331 -0.00000 0.00000 -0.00000 -0.00000 -0.00331 D2 3.08612 -0.00000 0.00000 -0.00000 -0.00000 3.08612 D3 -0.00231 0.00000 0.00000 0.00000 0.00000 -0.00231 D4 3.13036 0.00000 0.00000 0.00000 0.00000 3.13036 D5 -2.86312 0.00000 0.00000 0.00000 0.00000 -2.86312 D6 -0.79163 0.00000 0.00000 -0.00000 -0.00000 -0.79163 D7 1.27284 0.00000 0.00000 0.00001 0.00001 1.27285 D8 0.00409 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0.00000 0.00000 0.00822 D27 -3.08352 0.00000 0.00000 0.00000 0.00000 -3.08352 D28 -0.01022 0.00000 0.00000 0.00000 0.00000 -0.01022 D29 -3.14069 -0.00000 0.00000 -0.00000 -0.00000 -3.14069 D30 1.21084 -0.00000 0.00000 -0.00001 -0.00001 1.21083 D31 -0.87924 0.00000 0.00000 -0.00000 -0.00000 -0.87924 D32 -2.93235 -0.00000 0.00000 -0.00001 -0.00001 -2.93236 D33 -2.99446 -0.00000 0.00000 -0.00000 -0.00000 -2.99446 D34 1.19865 0.00000 0.00000 -0.00000 -0.00000 1.19865 D35 -0.85446 -0.00000 0.00000 -0.00001 -0.00001 -0.85447 D36 -0.89297 -0.00000 0.00000 -0.00000 -0.00000 -0.89297 D37 -2.98304 0.00000 0.00000 -0.00000 -0.00000 -2.98304 D38 1.24703 -0.00000 0.00000 -0.00001 -0.00001 1.24702 D39 -0.07081 0.00000 0.00000 -0.00001 -0.00001 -0.07081 D40 -3.11477 0.00000 0.00000 -0.00001 -0.00001 -3.11477 D41 1.95043 -0.00000 0.00000 -0.00001 -0.00001 1.95042 D42 -1.09353 -0.00000 0.00000 -0.00001 -0.00001 -1.09354 D43 -2.20287 -0.00000 0.00000 -0.00001 -0.00001 -2.20288 D44 1.03635 -0.00000 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-3.13603 D63 -3.10264 -0.00000 0.00000 -0.00000 -0.00000 -3.10264 D64 0.10829 -0.00000 0.00000 -0.00000 -0.00000 0.10829 D65 0.10688 -0.00000 0.00000 -0.00000 -0.00000 0.10687 D66 -2.96538 -0.00000 0.00000 -0.00001 -0.00001 -2.96538 D67 -0.04617 0.00000 0.00000 0.00000 0.00000 -0.04617 D68 3.02263 0.00000 0.00000 0.00000 0.00000 3.02264 D69 3.03001 0.00000 0.00000 0.00000 0.00000 3.03001 D70 -0.05150 0.00000 0.00000 0.00000 0.00000 -0.05150 D71 0.09394 0.00000 0.00000 -0.00001 -0.00001 0.09394 D72 -3.10422 -0.00000 0.00000 -0.00001 -0.00001 -3.10423 D73 -3.07043 0.00000 0.00000 -0.00000 -0.00000 -3.07043 D74 0.01459 0.00000 0.00000 -0.00000 -0.00000 0.01459 D75 0.00763 -0.00000 0.00000 -0.00000 -0.00000 0.00762 D76 3.13738 -0.00000 0.00000 -0.00000 -0.00000 3.13737 D77 -3.12421 -0.00000 0.00000 -0.00000 -0.00000 -3.12421 D78 0.00554 0.00000 0.00000 0.00000 0.00000 0.00554 D79 -3.06103 0.00000 0.00000 -0.00002 -0.00002 -3.06105 D80 0.08041 -0.00000 0.00000 -0.00002 -0.00002 0.08039 D81 0.09300 -0.00000 0.00000 -0.00002 -0.00002 0.09298 D82 -3.04875 -0.00000 0.00000 -0.00002 -0.00002 -3.04877 D83 -3.13844 -0.00000 0.00000 -0.00000 -0.00000 -3.13844 D84 0.01038 -0.00000 0.00000 -0.00000 -0.00000 0.01037 D85 0.00331 -0.00000 0.00000 -0.00000 -0.00000 0.00331 D86 -3.13106 -0.00000 0.00000 -0.00000 -0.00000 -3.13107 D87 3.13867 0.00000 0.00000 0.00000 0.00000 3.13867 D88 -0.00176 0.00000 0.00000 0.00000 0.00000 -0.00176 D89 -0.00307 0.00000 0.00000 0.00000 0.00000 -0.00307 D90 3.13968 0.00000 0.00000 0.00000 0.00000 3.13968 D91 -0.00119 -0.00000 0.00000 0.00000 0.00000 -0.00119 D92 -3.14033 0.00000 0.00000 -0.00000 -0.00000 -3.14033 D93 3.13330 0.00000 0.00000 0.00000 0.00000 3.13330 D94 -0.00583 0.00000 0.00000 0.00000 0.00000 -0.00583 D95 -0.00119 0.00000 0.00000 0.00000 0.00000 -0.00119 D96 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 D97 3.13796 0.00000 0.00000 0.00000 0.00000 3.13796 D98 -0.00250 0.00000 0.00000 0.00000 0.00000 -0.00250 D99 0.00142 -0.00000 0.00000 -0.00000 -0.00000 0.00142 D100 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14100 D101 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D102 -0.00054 -0.00000 0.00000 -0.00000 -0.00000 -0.00054 D103 0.00073 0.00000 0.00000 0.00000 0.00000 0.00073 D104 3.14114 0.00000 0.00000 -0.00000 -0.00000 3.14114 D105 -3.14003 -0.00000 0.00000 -0.00000 -0.00000 -3.14003 D106 0.00038 -0.00000 0.00000 -0.00000 -0.00000 0.00038 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000084 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.175915D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230417 5.330082 7.763596 2 9 0 -0.203587 7.355443 1.467824 3 9 0 3.054945 10.102379 4.835540 4 8 0 2.795742 5.892480 5.092396 5 1 0 1.848581 5.713663 5.056489 6 7 0 4.825375 6.250008 1.486280 7 7 0 4.794787 8.246440 2.543003 8 7 0 4.713264 7.233235 3.433528 9 7 0 1.924308 7.702737 8.770837 10 7 0 -0.168179 9.200038 15.905338 11 6 0 4.864263 7.603935 1.395707 12 6 0 4.719668 6.055148 2.783234 13 6 0 4.478089 7.503261 4.826038 14 6 0 2.992695 7.285278 5.184376 15 6 0 2.086298 8.055941 4.170266 16 6 0 1.291246 7.347099 3.270553 17 6 0 0.557310 8.048043 2.330709 18 6 0 0.529598 9.442653 2.312432 19 6 0 1.357720 10.111261 3.179568 20 6 0 2.141007 9.441475 4.067301 21 6 0 2.641616 7.810408 6.510101 22 6 0 2.259318 7.094467 7.629691 23 6 0 1.765544 5.490816 9.380486 24 6 0 1.654979 6.829082 9.751418 25 6 0 1.266451 7.316554 11.080807 26 6 0 1.070480 6.442320 12.152847 27 6 0 0.701257 6.922709 13.394990 28 6 0 0.523249 8.296112 13.582256 29 6 0 0.719689 9.179045 12.516702 30 6 0 1.088485 8.688657 11.278688 31 6 0 0.141662 8.795879 14.864530 32 1 0 4.952250 8.129951 0.460009 33 1 0 4.647776 5.110989 3.294403 34 1 0 1.281006 6.268628 3.235138 35 1 0 -0.185327 9.941275 1.667099 36 1 0 2.660971 8.883474 6.635186 37 1 0 1.585620 4.618594 9.986064 38 1 0 1.211449 5.378270 12.027269 39 1 0 0.551844 6.243781 14.221573 40 1 0 0.581588 10.239929 12.665826 41 1 0 1.242813 9.360573 10.447614 42 1 0 4.763432 8.531811 5.012635 43 1 0 5.075300 6.832083 5.440652 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.047212 0.000000 3 F 5.659344 5.431869 0.000000 4 O 2.787686 4.926840 4.225684 0.000000 5 H 2.760681 4.448072 4.556858 0.964562 0.000000 6 N 6.854544 5.149057 5.403030 4.153470 4.679248 7 N 6.506591 5.189762 3.424512 4.004586 4.627386 8 N 5.341910 5.296636 3.598283 2.868163 3.626225 9 N 2.595714 7.614627 4.745859 4.191343 4.214087 10 N 9.328333 14.554916 11.564739 11.689503 11.572366 11 C 7.256552 5.074451 4.620422 4.568737 5.105760 12 C 5.614810 5.259231 4.833564 3.010013 3.677967 13 C 4.289986 5.763466 2.963249 2.344324 3.189057 14 C 3.325091 4.902438 2.839299 1.409658 1.948159 15 C 4.512548 3.610743 2.359825 2.456460 2.515585 16 C 5.013764 2.341886 3.626484 2.774623 2.483607 17 C 6.301020 1.342844 4.090557 4.157396 3.813998 18 C 7.037131 2.367988 3.630247 5.046517 4.814034 19 C 6.680911 3.600316 2.371264 4.850250 4.806520 20 C 5.529389 4.075037 1.364650 3.751648 3.867892 21 C 2.809333 5.807472 2.868471 2.389998 2.671747 22 C 1.769694 6.640980 4.181847 2.858390 2.949016 23 C 1.690052 8.364480 6.601939 4.428358 4.330532 24 C 2.555302 8.505837 6.069616 4.887234 4.829493 25 C 3.984870 9.724811 7.068443 6.342537 6.261033 26 C 4.674190 10.799387 8.418855 7.288952 7.175979 27 C 6.048752 11.969264 9.429440 8.624460 8.503455 28 C 6.750449 12.172617 9.283164 9.111498 9.006345 29 C 6.299908 11.236355 8.081226 8.380443 8.302894 30 C 4.993987 9.984986 6.883294 7.000252 6.938594 31 C 8.172999 13.478345 10.524961 10.534158 10.421675 32 H 8.281910 5.310199 5.160960 5.578155 6.049698 33 H 5.085795 5.648867 5.461336 2.696950 3.362092 34 H 4.721142 2.551192 4.517277 2.425968 1.986818 35 H 8.016620 2.593563 4.534792 6.083763 5.787698 36 H 3.753036 6.102639 2.208998 3.368146 3.633175 37 H 2.421021 9.124254 7.665423 5.199535 5.056583 38 H 4.384008 10.835747 8.799810 7.132101 7.007867 39 H 6.734829 12.824374 10.452364 9.407463 9.271533 40 H 7.131416 11.590169 8.212783 9.008864 8.943957 41 H 4.942082 9.313928 5.943861 6.566401 6.536906 42 H 4.922908 6.214564 2.327440 3.293059 4.054657 43 H 3.968052 6.627513 3.891379 2.490085 3.436592 6 7 8 9 10 6 N 0.000000 7 N 2.259058 0.000000 8 N 2.184281 1.351394 0.000000 9 N 7.974421 6.879038 6.040328 0.000000 10 N 15.541799 14.286090 13.536722 7.584295 0.000000 11 C 1.357510 1.316787 2.076760 7.940128 15.440285 12 C 1.315764 2.205701 1.345665 6.810284 14.351690 13 C 3.584025 2.421748 1.437812 4.703512 12.133332 14 C 4.255164 3.338895 2.455307 3.765424 11.340038 15 C 4.238835 3.165468 2.849663 4.616951 12.004313 16 C 4.108200 3.689572 3.427788 5.548005 12.853058 17 C 4.707692 4.247427 4.376308 6.592660 13.642726 18 C 5.415645 4.435755 4.862246 6.832534 13.612967 19 C 5.459041 3.961843 4.428002 6.114269 12.849277 20 C 4.904382 3.285444 3.448840 5.019305 12.063572 21 C 5.695826 4.534769 3.753685 2.374247 9.904368 22 C 6.711130 5.799142 4.863013 1.335828 8.877640 23 C 8.500437 7.970003 6.862316 2.299885 7.750568 24 C 8.871260 7.989277 7.030803 1.340654 6.842227 25 C 10.288752 9.284822 8.388583 2.432668 5.374177 26 C 11.309813 10.463002 9.482718 3.708863 4.818763 27 C 12.620549 11.673683 10.743526 4.846349 3.499142 28 C 13.000288 11.836959 11.030984 5.046268 2.586864 29 C 12.128732 10.814381 10.111323 4.202630 3.503085 30 C 10.761162 9.499706 8.763778 2.821339 4.821474 31 C 14.401258 13.182317 12.410045 6.442507 1.158718 32 H 2.145581 2.092183 3.114969 8.855552 16.307118 33 H 2.144345 3.227580 2.127810 6.642723 14.104944 34 H 3.952392 4.091143 3.570745 5.754517 13.085384 35 H 6.226178 5.333030 5.869407 7.741105 14.257531 36 H 6.175033 4.658857 4.145577 2.549081 9.697423 37 H 9.241421 8.880269 7.717139 3.332181 7.687864 38 H 11.177336 10.536508 9.463402 4.063947 5.616823 39 H 13.433198 12.585794 11.605100 5.807129 3.477492 40 H 12.606009 11.144352 10.552075 4.838511 3.483958 41 H 10.139817 8.737316 8.109685 2.454473 5.639452 42 H 4.200672 2.486263 2.045090 4.782475 11.975738 43 H 4.004789 3.236582 2.078591 4.666575 11.941982 11 12 13 14 15 11 C 0.000000 12 C 2.084437 0.000000 13 C 3.453467 2.515639 0.000000 14 C 4.237726 3.203301 1.543476 0.000000 15 C 3.952161 3.586317 2.540897 1.563297 0.000000 16 C 4.043199 3.696037 3.549632 2.561536 1.394291 17 C 4.429593 4.636985 4.679312 3.828358 2.392036 18 C 4.796935 5.408653 5.066561 4.355362 2.792460 19 C 4.665264 5.283164 4.387394 3.831263 2.395130 20 C 4.234394 4.445845 3.129587 2.573406 1.390431 21 C 5.580306 4.613976 2.510586 1.468524 2.417331 22 C 6.775533 5.533684 3.598685 2.560042 3.594717 23 C 8.821792 7.250452 5.670170 4.725815 5.816282 24 C 8.984309 7.651594 5.716979 4.780740 5.730661 25 C 10.335762 9.075548 7.033606 6.144004 6.998172 26 C 11.465522 10.062610 8.149817 7.277711 8.207146 27 C 12.719178 11.380231 9.382348 8.532076 9.396706 28 C 12.955133 11.800455 9.640577 8.811602 9.543917 29 C 11.972259 10.977202 8.722393 7.906701 8.531821 30 C 10.635150 9.606956 7.384529 6.537287 7.205943 31 C 14.322461 13.207099 11.011212 10.203710 10.894788 32 H 1.077018 3.123505 4.436190 5.183915 4.688835 33 H 3.141129 1.076057 2.845640 3.322473 4.000132 34 H 4.243380 3.474793 3.778442 2.786214 2.171969 35 H 5.570922 6.356628 6.137610 5.433727 3.870479 36 H 5.826136 5.203383 2.912031 2.183832 2.662872 37 H 9.667263 7.985406 6.581303 5.669856 6.774181 38 H 11.459788 9.910497 8.188055 7.323571 8.346722 39 H 13.599625 12.175465 10.260496 9.418779 10.327983 40 H 12.341205 11.502249 9.172478 8.397350 8.899915 41 H 9.906447 9.041962 6.746758 5.922045 6.466732 42 H 3.735410 3.332568 1.083584 2.172292 2.846592 43 H 4.123333 2.791411 1.088527 2.146697 3.470713 16 17 18 19 20 16 C 0.000000 17 C 1.383217 0.000000 18 C 2.426819 1.395005 0.000000 19 C 2.766457 2.370250 1.372861 0.000000 20 C 2.396520 2.732306 2.382478 1.360228 0.000000 21 C 3.540173 4.676336 4.974461 4.246735 2.979641 22 C 4.472479 5.646711 6.064582 5.451378 4.267678 23 C 6.403282 7.595959 8.191579 7.743785 6.631637 24 C 6.511702 7.599847 7.964657 7.351889 6.274553 25 C 7.810353 8.809209 9.052494 8.381425 7.380339 26 C 8.930986 9.965745 10.301860 9.698627 8.690053 27 C 10.150489 11.122294 11.366736 10.721597 9.768462 28 C 10.383721 11.254333 11.327998 10.592781 9.719227 29 C 9.443197 10.249877 10.209445 9.405221 8.572129 30 C 8.122260 8.986593 9.015243 8.227516 7.326571 31 C 11.740563 12.562989 12.574736 11.821479 10.999743 32 H 4.681342 4.777209 4.971369 4.923641 4.757703 33 H 4.033244 5.127075 6.056977 5.986683 5.063040 34 H 1.079101 2.123215 3.389754 3.843800 3.391026 35 H 3.388375 2.139210 1.084526 2.167361 3.379733 36 H 3.944281 4.863318 4.851973 3.891943 2.678762 37 H 7.254618 8.451212 9.125314 8.749269 7.655089 38 H 8.975674 10.078634 10.552829 10.035158 8.985255 39 H 11.031268 12.026971 12.331299 11.727434 10.763825 40 H 9.856127 10.565018 10.384177 9.518825 8.775190 41 H 7.454303 8.250867 8.166799 7.307615 6.443734 42 H 4.061338 5.011808 5.103536 4.177759 2.932280 43 H 4.392452 5.618055 6.104445 5.448478 4.159940 21 22 23 24 25 21 C 0.000000 22 C 1.382826 0.000000 23 C 3.793036 2.425034 0.000000 24 C 3.527406 2.222022 1.393115 0.000000 25 C 4.798575 3.597958 2.544308 1.468283 0.000000 26 C 6.015041 4.722030 3.012384 2.501616 1.397126 27 C 7.207961 5.974590 4.393093 3.767488 2.414540 28 C 7.398565 6.315925 5.202678 4.255386 2.787317 29 C 6.453389 5.531618 4.953049 3.747518 2.414461 30 C 5.091459 4.150598 3.779915 2.472142 1.397675 31 C 8.775957 7.728012 6.605693 5.683514 4.215462 32 H 6.484193 7.728419 9.833364 9.944574 11.271561 33 H 4.653199 5.332321 6.744771 7.321320 8.770745 34 H 3.867005 4.577249 6.213298 6.551021 7.915357 35 H 5.998905 7.045077 9.116404 8.855998 9.880016 36 H 1.080505 2.085884 4.455175 3.865676 4.915634 37 H 4.835817 3.483720 1.076972 2.223988 2.929047 38 H 6.196759 4.835499 2.706501 2.735154 2.157721 39 H 8.141761 6.862364 5.047390 4.641311 3.394985 40 H 6.931035 6.170200 5.894852 4.613006 3.395210 41 H 4.456868 3.756223 4.048089 2.657634 2.139977 42 H 2.695354 3.896862 6.108445 5.917587 7.108335 43 H 2.832607 3.576380 5.317497 5.502846 6.823004 26 27 28 29 30 26 C 0.000000 27 C 1.382035 0.000000 28 C 2.404001 1.397495 0.000000 29 C 2.783004 2.421319 1.397700 0.000000 30 C 2.410499 2.783389 2.404165 1.381728 0.000000 31 C 3.708796 2.445703 1.428147 2.448107 3.710288 32 H 12.435381 13.669021 13.850525 12.821038 11.501506 33 H 9.645803 10.994508 11.532418 10.818029 9.445479 34 H 8.921885 10.197379 10.571081 9.743359 8.401922 35 H 11.125226 12.142537 12.049050 10.913933 9.776210 36 H 6.239669 7.306164 7.292231 6.200658 4.906401 37 H 2.878593 4.208542 5.252178 5.286935 4.299236 38 H 1.080668 2.125146 3.377189 3.863582 3.396197 39 H 2.141969 1.080049 2.149792 3.398608 3.863415 40 H 3.863159 3.398522 2.149807 1.080178 2.141855 41 H 3.384334 3.863093 3.387746 2.141900 1.079801 42 H 8.305811 9.452743 9.564158 8.548789 7.265897 43 H 7.825858 9.078104 9.441942 8.634238 7.309188 31 32 33 34 35 31 C 0.000000 32 H 15.201166 0.000000 33 H 12.951885 4.152184 0.000000 34 H 11.955245 4.964262 3.560728 0.000000 35 H 13.251077 5.579665 7.024149 4.254082 0.000000 36 H 8.606782 6.629523 5.416629 4.505780 5.822564 37 H 6.582869 10.696240 7.375472 6.956321 10.033562 38 H 4.568867 12.464624 9.388436 8.837372 11.406363 39 H 2.663615 14.570582 11.724459 11.010634 13.108383 40 H 2.667043 13.135322 11.430813 10.256623 11.029477 41 H 4.586999 10.725046 8.990060 7.847382 8.914833 42 H 10.885327 4.574227 3.829846 4.517609 6.137542 43 H 10.816967 5.148438 2.784121 4.424754 7.181990 36 37 38 39 40 36 H 0.000000 37 H 5.529372 0.000000 38 H 6.592581 2.209894 0.000000 39 H 8.304797 4.652899 2.449318 0.000000 40 H 6.521689 6.307822 4.943704 4.288407 0.000000 41 H 4.095535 4.776705 4.284276 4.943136 2.476076 42 H 2.678933 7.081437 8.471511 10.381575 8.886890 43 H 3.385868 6.143140 7.773444 9.895066 9.165697 41 42 43 41 H 0.000000 42 H 6.528446 0.000000 43 H 6.793445 1.780319 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3366371 0.0584631 0.0557307 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.4820266614 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.4467806952 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-47478.chk" B after Tr= 0.000006 -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= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1787. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2240 194. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 949. Iteration 1 A^-1*A deviation from orthogonality is 1.90D-15 for 2442 2417. Error on total polarization charges = 0.00602 SCF Done: E(RPW6B95D3) = -1756.79213802 A.U. after 5 cycles NFock= 5 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 -0.000000443 -0.000000234 -0.000000323 2 9 -0.000000954 0.000001182 0.000000510 3 9 0.000000606 -0.000000143 0.000000130 4 8 -0.000001267 -0.000000232 0.000000071 5 1 -0.000000564 0.000000243 -0.000000087 6 7 -0.000001224 -0.000000526 -0.000000328 7 7 -0.000000671 -0.000000612 -0.000000544 8 7 -0.000000441 -0.000000438 -0.000000057 9 7 0.000000335 -0.000000047 0.000000108 10 7 0.000001959 0.000000162 0.000000576 11 6 -0.000000912 -0.000000401 -0.000000581 12 6 -0.000001451 -0.000000669 -0.000000895 13 6 -0.000000362 -0.000000553 -0.000000580 14 6 -0.000000284 -0.000000214 -0.000000103 15 6 -0.000000493 0.000000607 -0.000000188 16 6 -0.000000619 0.000000435 0.000000232 17 6 -0.000000753 0.000000642 0.000000096 18 6 -0.000000246 0.000000899 0.000000405 19 6 0.000000316 0.000000529 0.000000387 20 6 -0.000000061 -0.000000033 0.000000067 21 6 0.000000025 -0.000000146 0.000000098 22 6 -0.000000069 0.000000037 -0.000000248 23 6 -0.000000353 -0.000000044 0.000000103 24 6 0.000000349 0.000000003 -0.000000155 25 6 0.000000593 -0.000000087 0.000000200 26 6 0.000000528 -0.000000066 0.000000159 27 6 0.000000875 -0.000000102 0.000000222 28 6 0.000001252 0.000000195 0.000000497 29 6 0.000001474 0.000000105 0.000000238 30 6 0.000001053 0.000000204 0.000000332 31 6 0.000001869 0.000000002 0.000000219 32 1 -0.000000912 -0.000000448 -0.000000375 33 1 -0.000001341 -0.000000446 -0.000000597 34 1 -0.000001013 0.000000611 0.000000013 35 1 -0.000000081 0.000001081 0.000000538 36 1 0.000000381 -0.000000178 -0.000000065 37 1 -0.000000441 0.000000006 -0.000000137 38 1 0.000000143 0.000000012 0.000000039 39 1 0.000000810 0.000000042 0.000000131 40 1 0.000001817 0.000000065 0.000000427 41 1 0.000001154 0.000000019 0.000000307 42 1 -0.000000045 -0.000000711 -0.000000348 43 1 -0.000000538 -0.000000751 -0.000000491 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001959 RMS 0.000000606 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000339 RMS 0.000000079 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 21 25 DE= -2.82D-11 DEPred=-1.18D-11 R= 2.40D+00 Trust test= 2.40D+00 RLast= 5.90D-05 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 ITU= 1 0 -1 1 0 Eigenvalues --- 0.00091 0.00337 0.00579 0.00673 0.01107 Eigenvalues --- 0.01205 0.01510 0.01580 0.01616 0.01839 Eigenvalues --- 0.01870 0.01906 0.01965 0.02075 0.02119 Eigenvalues --- 0.02122 0.02144 0.02182 0.02188 0.02210 Eigenvalues --- 0.02224 0.02226 0.02250 0.02254 0.02259 Eigenvalues --- 0.02300 0.02354 0.02424 0.02506 0.02536 Eigenvalues --- 0.02599 0.03502 0.04218 0.05204 0.05384 Eigenvalues --- 0.05622 0.06185 0.06473 0.07078 0.07454 Eigenvalues --- 0.08123 0.08159 0.09299 0.12712 0.13129 Eigenvalues --- 0.15548 0.15767 0.15840 0.15957 0.15982 Eigenvalues --- 0.16001 0.16007 0.16013 0.16086 0.16118 Eigenvalues --- 0.16269 0.16376 0.19701 0.21633 0.22045 Eigenvalues --- 0.22910 0.23076 0.23276 0.23621 0.23841 Eigenvalues --- 0.23931 0.24253 0.24851 0.24869 0.25004 Eigenvalues --- 0.25058 0.25313 0.25872 0.26156 0.26663 Eigenvalues --- 0.27721 0.30055 0.32713 0.34462 0.34697 Eigenvalues --- 0.34924 0.35455 0.35532 0.35806 0.35868 Eigenvalues --- 0.35883 0.35910 0.35973 0.36054 0.36227 Eigenvalues --- 0.36388 0.36592 0.37343 0.38753 0.40012 Eigenvalues --- 0.40617 0.41188 0.41668 0.42353 0.42971 Eigenvalues --- 0.43927 0.44894 0.45153 0.46134 0.46561 Eigenvalues --- 0.46950 0.47287 0.47446 0.47704 0.49595 Eigenvalues --- 0.49735 0.51288 0.52277 0.52622 0.53980 Eigenvalues --- 0.54198 0.54512 0.55637 0.56899 0.57597 Eigenvalues --- 0.60919 0.67459 1.28947 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-4.41832434D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.14232992D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000454 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34424 0.00000 0.00000 0.00000 0.00000 3.34424 R2 3.19374 0.00000 0.00000 0.00000 0.00000 3.19374 R3 2.53761 -0.00000 0.00000 -0.00000 -0.00000 2.53761 R4 2.57881 0.00000 0.00000 0.00000 0.00000 2.57882 R5 1.82276 -0.00000 0.00000 -0.00000 -0.00000 1.82276 R6 2.66387 0.00000 0.00000 0.00000 0.00000 2.66387 R7 2.56532 0.00000 0.00000 -0.00000 -0.00000 2.56532 R8 2.48643 -0.00000 0.00000 -0.00000 -0.00000 2.48643 R9 2.55376 0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48837 -0.00000 0.00000 -0.00000 -0.00000 2.48837 R11 2.54294 0.00000 0.00000 0.00000 0.00000 2.54294 R12 2.71707 -0.00000 0.00000 -0.00000 -0.00000 2.71707 R13 2.52435 0.00000 0.00000 0.00000 0.00000 2.52435 R14 2.53347 -0.00000 0.00000 -0.00000 -0.00000 2.53347 R15 2.18966 0.00000 0.00000 0.00000 0.00000 2.18966 R16 2.03527 -0.00000 0.00000 -0.00000 -0.00000 2.03527 R17 2.03345 -0.00000 0.00000 -0.00000 -0.00000 2.03345 R18 2.91675 0.00000 0.00000 0.00000 0.00000 2.91675 R19 2.04768 -0.00000 0.00000 -0.00000 -0.00000 2.04768 R20 2.05702 -0.00000 0.00000 -0.00000 -0.00000 2.05702 R21 2.95420 0.00000 0.00000 0.00000 0.00000 2.95420 R22 2.77511 -0.00000 0.00000 -0.00000 -0.00000 2.77511 R23 2.63483 -0.00000 0.00000 -0.00000 -0.00000 2.63483 R24 2.62753 -0.00000 0.00000 -0.00000 -0.00000 2.62753 R25 2.61390 0.00000 0.00000 0.00000 0.00000 2.61390 R26 2.03921 -0.00000 0.00000 -0.00000 -0.00000 2.03921 R27 2.63618 0.00000 0.00000 0.00000 0.00000 2.63618 R28 2.59433 0.00000 0.00000 0.00000 0.00000 2.59433 R29 2.04946 -0.00000 0.00000 -0.00000 -0.00000 2.04946 R30 2.57046 -0.00000 0.00000 -0.00000 -0.00000 2.57046 R31 2.61316 -0.00000 0.00000 -0.00000 -0.00000 2.61316 R32 2.04186 -0.00000 0.00000 -0.00000 -0.00000 2.04186 R33 2.63261 -0.00000 0.00000 0.00000 0.00000 2.63261 R34 2.03518 -0.00000 0.00000 -0.00000 -0.00000 2.03518 R35 2.77465 0.00000 0.00000 0.00000 0.00000 2.77465 R36 2.64018 0.00000 0.00000 0.00000 0.00000 2.64018 R37 2.64122 0.00000 0.00000 0.00000 0.00000 2.64122 R38 2.61167 -0.00000 0.00000 -0.00000 -0.00000 2.61167 R39 2.04217 -0.00000 0.00000 -0.00000 -0.00000 2.04217 R40 2.64088 0.00000 0.00000 0.00000 0.00000 2.64088 R41 2.04100 -0.00000 0.00000 -0.00000 -0.00000 2.04100 R42 2.64127 0.00000 0.00000 0.00000 0.00000 2.64127 R43 2.69881 -0.00000 0.00000 -0.00000 -0.00000 2.69881 R44 2.61109 -0.00000 0.00000 -0.00000 -0.00000 2.61109 R45 2.04124 -0.00000 0.00000 -0.00000 -0.00000 2.04124 R46 2.04053 -0.00000 0.00000 -0.00000 -0.00000 2.04053 A1 1.55286 -0.00000 0.00000 -0.00000 -0.00000 1.55286 A2 1.89948 0.00000 0.00000 0.00000 0.00000 1.89948 A3 1.78828 0.00000 0.00000 -0.00000 -0.00000 1.78828 A4 1.78391 0.00000 0.00000 0.00000 0.00000 1.78391 A5 1.91521 -0.00000 0.00000 -0.00000 -0.00000 1.91521 A6 2.10281 0.00000 0.00000 -0.00000 -0.00000 2.10281 A7 2.25650 0.00000 0.00000 0.00000 0.00000 2.25650 A8 1.95894 -0.00000 0.00000 -0.00000 -0.00000 1.95894 A9 2.01197 -0.00000 0.00000 -0.00000 -0.00000 2.01197 A10 2.15007 0.00000 0.00000 0.00000 0.00000 2.15007 A11 2.12112 -0.00000 0.00000 -0.00000 -0.00000 2.12112 A12 1.92524 0.00000 0.00000 0.00000 0.00000 1.92524 A13 2.21875 0.00000 0.00000 -0.00000 -0.00000 2.21875 A14 2.13919 -0.00000 0.00000 -0.00000 -0.00000 2.13919 A15 1.93450 0.00000 0.00000 0.00000 0.00000 1.93450 A16 1.87756 -0.00000 0.00000 0.00000 0.00000 1.87756 A17 1.91910 0.00000 0.00000 0.00000 0.00000 1.91910 A18 1.92570 -0.00000 0.00000 -0.00000 -0.00000 1.92570 A19 1.88581 -0.00000 0.00000 -0.00000 -0.00000 1.88581 A20 1.92151 -0.00000 0.00000 -0.00000 -0.00000 1.92151 A21 1.83263 0.00000 0.00000 0.00000 0.00000 1.83263 A22 1.94308 0.00000 0.00000 0.00000 0.00000 1.94308 A23 1.95931 -0.00000 0.00000 -0.00000 -0.00000 1.95931 A24 1.91533 -0.00000 0.00000 -0.00000 -0.00000 1.91533 A25 1.97051 0.00000 0.00000 -0.00000 -0.00000 1.97051 A26 1.84494 0.00000 0.00000 -0.00000 -0.00000 1.84494 A27 2.09276 0.00000 0.00000 0.00000 0.00000 2.09276 A28 2.11351 -0.00000 0.00000 -0.00000 -0.00000 2.11351 A29 2.07288 0.00000 0.00000 0.00000 0.00000 2.07288 A30 2.07531 -0.00000 0.00000 -0.00000 -0.00000 2.07531 A31 2.13493 0.00000 0.00000 0.00000 0.00000 2.13493 A32 2.07045 0.00000 0.00000 -0.00000 -0.00000 2.07045 A33 2.06678 0.00000 0.00000 0.00000 0.00000 2.06678 A34 2.08972 0.00000 0.00000 0.00000 0.00000 2.08972 A35 2.12474 -0.00000 0.00000 -0.00000 -0.00000 2.12474 A36 2.05626 0.00000 0.00000 0.00000 0.00000 2.05626 A37 2.07205 -0.00000 0.00000 -0.00000 -0.00000 2.07205 A38 2.15264 -0.00000 0.00000 -0.00000 -0.00000 2.15264 A39 2.11738 -0.00000 0.00000 -0.00000 -0.00000 2.11738 A40 2.05698 -0.00000 0.00000 -0.00000 -0.00000 2.05698 A41 2.11133 0.00000 0.00000 0.00000 0.00000 2.11133 A42 2.11337 0.00000 0.00000 0.00000 0.00000 2.11337 A43 2.22921 -0.00000 0.00000 -0.00000 -0.00000 2.22921 A44 2.04357 0.00000 0.00000 0.00000 0.00000 2.04357 A45 2.01020 0.00000 0.00000 0.00000 0.00000 2.01020 A46 1.96628 0.00000 0.00000 0.00000 0.00000 1.96628 A47 2.19193 -0.00000 0.00000 -0.00000 -0.00000 2.19193 A48 2.12377 0.00000 0.00000 0.00000 0.00000 2.12377 A49 1.94757 0.00000 0.00000 -0.00000 -0.00000 1.94757 A50 2.10236 -0.00000 0.00000 -0.00000 -0.00000 2.10236 A51 2.23321 -0.00000 0.00000 0.00000 0.00000 2.23321 A52 1.99908 0.00000 0.00000 0.00000 0.00000 1.99908 A53 2.09328 0.00000 0.00000 0.00000 0.00000 2.09328 A54 2.19076 -0.00000 0.00000 -0.00000 -0.00000 2.19076 A55 2.12246 0.00000 0.00000 0.00000 0.00000 2.12246 A56 2.08037 -0.00000 0.00000 -0.00000 -0.00000 2.08037 A57 2.08036 -0.00000 0.00000 -0.00000 -0.00000 2.08036 A58 2.10554 0.00000 0.00000 0.00000 0.00000 2.10554 A59 2.10442 0.00000 0.00000 0.00000 0.00000 2.10442 A60 2.07321 -0.00000 0.00000 -0.00000 -0.00000 2.07321 A61 2.08986 -0.00000 0.00000 0.00000 0.00000 2.08986 A62 2.10170 -0.00000 0.00000 -0.00000 -0.00000 2.10170 A63 2.09162 0.00000 0.00000 0.00000 0.00000 2.09162 A64 2.09527 -0.00000 0.00000 -0.00000 -0.00000 2.09527 A65 2.09238 -0.00000 0.00000 -0.00000 -0.00000 2.09238 A66 2.09554 0.00000 0.00000 0.00000 0.00000 2.09554 A67 2.09022 0.00000 0.00000 0.00000 0.00000 2.09022 A68 2.09117 0.00000 0.00000 0.00000 0.00000 2.09117 A69 2.10179 -0.00000 0.00000 -0.00000 -0.00000 2.10179 A70 2.10512 0.00000 0.00000 0.00000 0.00000 2.10512 A71 2.07568 -0.00000 0.00000 -0.00000 -0.00000 2.07568 A72 2.10239 -0.00000 0.00000 0.00000 0.00000 2.10239 A73 3.14039 0.00000 0.00000 0.00000 0.00000 3.14039 A74 3.14133 -0.00000 0.00000 -0.00000 -0.00000 3.14133 D1 -0.00331 0.00000 0.00000 0.00000 0.00000 -0.00331 D2 3.08612 0.00000 0.00000 0.00000 0.00000 3.08612 D3 -0.00231 -0.00000 0.00000 -0.00000 -0.00000 -0.00231 D4 3.13036 -0.00000 0.00000 -0.00000 -0.00000 3.13036 D5 -2.86312 0.00000 0.00000 0.00000 0.00000 -2.86312 D6 -0.79163 -0.00000 0.00000 0.00000 0.00000 -0.79163 D7 1.27285 0.00000 0.00000 0.00000 0.00000 1.27285 D8 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1.03634 D45 0.08882 -0.00000 0.00000 -0.00000 -0.00000 0.08882 D46 -3.02962 -0.00000 0.00000 -0.00000 -0.00000 -3.02962 D47 -1.97871 -0.00000 0.00000 -0.00000 -0.00000 -1.97871 D48 1.18604 -0.00000 0.00000 -0.00000 -0.00000 1.18604 D49 2.21044 0.00000 0.00000 -0.00000 -0.00000 2.21044 D50 -0.90800 0.00000 0.00000 -0.00000 -0.00000 -0.90800 D51 -3.07612 0.00000 0.00000 0.00000 0.00000 -3.07612 D52 -0.01163 0.00000 0.00000 0.00000 0.00000 -0.01163 D53 -0.02989 -0.00000 0.00000 -0.00000 -0.00000 -0.02989 D54 3.03459 -0.00000 0.00000 -0.00000 -0.00000 3.03459 D55 0.05173 0.00000 0.00000 -0.00000 -0.00000 0.05173 D56 3.13505 -0.00000 0.00000 -0.00000 -0.00000 3.13505 D57 -2.99332 0.00000 0.00000 0.00000 0.00000 -2.99332 D58 0.09000 -0.00000 0.00000 -0.00000 -0.00000 0.09000 D59 3.13999 0.00000 0.00000 0.00000 0.00000 3.13999 D60 -0.06866 0.00000 0.00000 0.00000 0.00000 -0.06866 D61 0.07262 0.00000 0.00000 0.00000 0.00000 0.07263 D62 -3.13603 0.00000 0.00000 0.00000 0.00000 -3.13603 D63 -3.10264 -0.00000 0.00000 -0.00000 -0.00000 -3.10264 D64 0.10829 -0.00000 0.00000 -0.00000 -0.00000 0.10829 D65 0.10687 -0.00000 0.00000 -0.00000 -0.00000 0.10687 D66 -2.96538 -0.00000 0.00000 -0.00000 -0.00000 -2.96538 D67 -0.04617 -0.00000 0.00000 -0.00000 -0.00000 -0.04617 D68 3.02264 0.00000 0.00000 0.00000 0.00000 3.02264 D69 3.03001 -0.00000 0.00000 -0.00000 -0.00000 3.03001 D70 -0.05150 0.00000 0.00000 0.00000 0.00000 -0.05150 D71 0.09394 0.00000 0.00000 0.00000 0.00000 0.09394 D72 -3.10423 0.00000 0.00000 0.00000 0.00000 -3.10423 D73 -3.07043 0.00000 0.00000 -0.00000 -0.00000 -3.07043 D74 0.01459 -0.00000 0.00000 -0.00000 -0.00000 0.01459 D75 0.00762 0.00000 0.00000 0.00000 0.00000 0.00763 D76 3.13737 0.00000 0.00000 0.00000 0.00000 3.13737 D77 -3.12421 0.00000 0.00000 0.00000 0.00000 -3.12421 D78 0.00554 -0.00000 0.00000 -0.00000 -0.00000 0.00554 D79 -3.06105 -0.00000 0.00000 -0.00000 -0.00000 -3.06105 D80 0.08039 -0.00000 0.00000 -0.00000 -0.00000 0.08039 D81 0.09298 0.00000 0.00000 -0.00000 -0.00000 0.09297 D82 -3.04877 0.00000 0.00000 -0.00000 -0.00000 -3.04877 D83 -3.13844 0.00000 0.00000 0.00000 0.00000 -3.13844 D84 0.01037 -0.00000 0.00000 -0.00000 -0.00000 0.01037 D85 0.00331 0.00000 0.00000 0.00000 0.00000 0.00331 D86 -3.13107 -0.00000 0.00000 -0.00000 -0.00000 -3.13107 D87 3.13867 -0.00000 0.00000 0.00000 0.00000 3.13867 D88 -0.00176 -0.00000 0.00000 -0.00000 -0.00000 -0.00176 D89 -0.00307 -0.00000 0.00000 0.00000 0.00000 -0.00307 D90 3.13968 -0.00000 0.00000 -0.00000 -0.00000 3.13968 D91 -0.00119 -0.00000 0.00000 -0.00000 -0.00000 -0.00119 D92 -3.14033 -0.00000 0.00000 -0.00000 -0.00000 -3.14033 D93 3.13330 0.00000 0.00000 0.00000 0.00000 3.13330 D94 -0.00583 0.00000 0.00000 0.00000 0.00000 -0.00583 D95 -0.00119 0.00000 0.00000 0.00000 0.00000 -0.00119 D96 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 D97 3.13796 0.00000 0.00000 0.00000 0.00000 3.13796 D98 -0.00250 0.00000 0.00000 0.00000 0.00000 -0.00250 D99 0.00142 -0.00000 0.00000 0.00000 0.00000 0.00142 D100 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14100 D101 -3.14131 -0.00000 0.00000 0.00000 0.00000 -3.14131 D102 -0.00054 -0.00000 0.00000 0.00000 0.00000 -0.00054 D103 0.00073 -0.00000 0.00000 -0.00000 -0.00000 0.00073 D104 3.14114 -0.00000 0.00000 -0.00000 -0.00000 3.14114 D105 -3.14003 -0.00000 0.00000 -0.00000 -0.00000 -3.14003 D106 0.00038 -0.00000 0.00000 -0.00000 -0.00000 0.00038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000023 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-3.618759D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230421 5.330083 7.763596 2 9 0 -0.203591 7.355440 1.467830 3 9 0 3.054950 10.102376 4.835537 4 8 0 2.795745 5.892479 5.092400 5 1 0 1.848584 5.713661 5.056493 6 7 0 4.825374 6.250010 1.486278 7 7 0 4.794781 8.246442 2.543001 8 7 0 4.713263 7.233238 3.433527 9 7 0 1.924311 7.702738 8.770837 10 7 0 -0.168183 9.200037 15.905337 11 6 0 4.864257 7.603937 1.395705 12 6 0 4.719668 6.055150 2.783232 13 6 0 4.478090 7.503262 4.826037 14 6 0 2.992697 7.285277 5.184377 15 6 0 2.086298 8.055940 4.170268 16 6 0 1.291245 7.347097 3.270556 17 6 0 0.557309 8.048040 2.330712 18 6 0 0.529600 9.442650 2.312432 19 6 0 1.357723 10.111258 3.179566 20 6 0 2.141009 9.441473 4.067300 21 6 0 2.641619 7.810409 6.510102 22 6 0 2.259321 7.094468 7.629692 23 6 0 1.765545 5.490817 9.380486 24 6 0 1.654981 6.829082 9.751419 25 6 0 1.266452 7.316554 11.080807 26 6 0 1.070474 6.442319 12.152845 27 6 0 0.701250 6.922708 13.394988 28 6 0 0.523247 8.296112 13.582256 29 6 0 0.719694 9.179046 12.516704 30 6 0 1.088490 8.688657 11.278689 31 6 0 0.141659 8.795879 14.864530 32 1 0 4.952241 8.129955 0.460007 33 1 0 4.647781 5.110991 3.294401 34 1 0 1.281004 6.268626 3.235142 35 1 0 -0.185324 9.941273 1.667098 36 1 0 2.660974 8.883475 6.635186 37 1 0 1.585620 4.618594 9.986063 38 1 0 1.211439 5.378270 12.027267 39 1 0 0.551831 6.243780 14.221570 40 1 0 0.581597 10.239930 12.665829 41 1 0 1.242824 9.360574 10.447618 42 1 0 4.763432 8.531813 5.012634 43 1 0 5.075303 6.832085 5.440651 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.047209 0.000000 3 F 5.659343 5.431869 0.000000 4 O 2.787681 4.926843 4.225683 0.000000 5 H 2.760677 4.448074 4.556858 0.964561 0.000000 6 N 6.854544 5.149059 5.403023 4.153474 4.679251 7 N 6.506590 5.189759 3.424503 4.004588 4.627386 8 N 5.341910 5.296637 3.598276 2.868165 3.626227 9 N 2.595714 7.614624 4.745861 4.191340 4.214085 10 N 9.328333 14.554910 11.564743 11.689500 11.572363 11 C 7.256552 5.074450 4.620414 4.568740 5.105761 12 C 5.614811 5.259232 4.833558 3.010017 3.677969 13 C 4.289986 5.763467 2.963243 2.344325 3.189057 14 C 3.325089 4.902439 2.839297 1.409658 1.948160 15 C 4.512546 3.610743 2.359824 2.456462 2.515586 16 C 5.013761 2.341886 3.626484 2.774626 2.483608 17 C 6.301018 1.342844 4.090557 4.157398 3.814000 18 C 7.037130 2.367988 3.630247 5.046519 4.814037 19 C 6.680911 3.600317 2.371265 4.850251 4.806522 20 C 5.529388 4.075037 1.364650 3.751648 3.867893 21 C 2.809333 5.807471 2.868470 2.389997 2.671747 22 C 1.769695 6.640978 4.181846 2.858387 2.949014 23 C 1.690052 8.364475 6.601939 4.428354 4.330527 24 C 2.555302 8.505833 6.069618 4.887230 4.829490 25 C 3.984870 9.724807 7.068446 6.342534 6.261030 26 C 4.674190 10.799379 8.418857 7.288948 7.175975 27 C 6.048752 11.969257 9.429443 8.624456 8.503451 28 C 6.750450 12.172612 9.283167 9.111495 9.006342 29 C 6.299908 11.236352 8.081230 8.380441 8.302892 30 C 4.993987 9.984984 6.883297 7.000250 6.938593 31 C 8.173000 13.478339 10.524965 10.534154 10.421671 32 H 8.281908 5.310197 5.160952 5.578158 6.049698 33 H 5.085798 5.648870 5.461331 2.696955 3.362096 34 H 4.721139 2.551192 4.517277 2.425971 1.986820 35 H 8.016619 2.593563 4.534792 6.083765 5.787701 36 H 3.753036 6.102638 2.208998 3.368145 3.633176 37 H 2.421021 9.124248 7.665423 5.199531 5.056578 38 H 4.384009 10.835738 8.799812 7.132097 7.007861 39 H 6.734830 12.824365 10.452367 9.407460 9.271527 40 H 7.131417 11.590168 8.212787 9.008862 8.943956 41 H 4.942082 9.313929 5.943864 6.566399 6.536906 42 H 4.922907 6.214564 2.327432 3.293059 4.054657 43 H 3.968053 6.627513 3.891374 2.490085 3.436592 6 7 8 9 10 6 N 0.000000 7 N 2.259058 0.000000 8 N 2.184281 1.351394 0.000000 9 N 7.974421 6.879037 6.040329 0.000000 10 N 15.541800 14.286090 13.536723 7.584295 0.000000 11 C 1.357510 1.316787 2.076760 7.940127 15.440285 12 C 1.315764 2.205701 1.345665 6.810286 14.351692 13 C 3.584025 2.421747 1.437812 4.703513 12.133334 14 C 4.255165 3.338894 2.455308 3.765424 11.340037 15 C 4.238835 3.165465 2.849662 4.616950 12.004312 16 C 4.108202 3.689570 3.427789 5.548004 12.853054 17 C 4.707692 4.247422 4.376307 6.592658 13.642723 18 C 5.415640 4.435746 4.862242 6.832534 13.612966 19 C 5.459035 3.961833 4.427996 6.114270 12.849278 20 C 4.904378 3.285436 3.448835 5.019305 12.063573 21 C 5.695826 4.534768 3.753685 2.374247 9.904368 22 C 6.711131 5.799140 4.863013 1.335828 8.877640 23 C 8.500438 7.970002 6.862317 2.299885 7.750568 24 C 8.871261 7.989276 7.030803 1.340654 6.842227 25 C 10.288753 9.284822 8.388584 2.432668 5.374177 26 C 11.309815 10.463003 9.482720 3.708864 4.818763 27 C 12.620551 11.673684 10.743528 4.846349 3.499141 28 C 13.000289 11.836959 11.030985 5.046268 2.586864 29 C 12.128733 10.814380 10.111324 4.202630 3.503085 30 C 10.761163 9.499705 8.763778 2.821339 4.821474 31 C 14.401259 13.182317 12.410046 6.442507 1.158718 32 H 2.145581 2.092183 3.114969 8.855551 16.307117 33 H 2.144345 3.227579 2.127810 6.642725 14.104947 34 H 3.952396 4.091142 3.570748 5.754515 13.085380 35 H 6.226172 5.333020 5.869403 7.741105 14.257531 36 H 6.175032 4.658854 4.145576 2.549082 9.697425 37 H 9.241422 8.880268 7.717140 3.332181 7.687864 38 H 11.177339 10.536510 9.463406 4.063948 5.616822 39 H 13.433201 12.585795 11.605103 5.807129 3.477492 40 H 12.606009 11.144350 10.552074 4.838510 3.483958 41 H 10.139817 8.737313 8.109684 2.454473 5.639452 42 H 4.200672 2.486263 2.045090 4.782475 11.975740 43 H 4.004790 3.236583 2.078591 4.666576 11.941985 11 12 13 14 15 11 C 0.000000 12 C 2.084437 0.000000 13 C 3.453467 2.515639 0.000000 14 C 4.237725 3.203302 1.543476 0.000000 15 C 3.952159 3.586317 2.540897 1.563297 0.000000 16 C 4.043198 3.696038 3.549633 2.561537 1.394291 17 C 4.429590 4.636984 4.679311 3.828358 2.392036 18 C 4.796927 5.408649 5.066558 4.355362 2.792460 19 C 4.665254 5.283159 4.387391 3.831262 2.395129 20 C 4.234387 4.445840 3.129583 2.573405 1.390431 21 C 5.580305 4.613977 2.510586 1.468524 2.417331 22 C 6.775533 5.533685 3.598685 2.560042 3.594716 23 C 8.821792 7.250454 5.670171 4.725814 5.816280 24 C 8.984309 7.651595 5.716979 4.780739 5.730660 25 C 10.335762 9.075549 7.033607 6.144004 6.998170 26 C 11.465522 10.062613 8.149820 7.277710 8.207144 27 C 12.719178 11.380234 9.382350 8.532076 9.396704 28 C 12.955133 11.800457 9.640579 8.811602 9.543916 29 C 11.972258 10.977203 8.722394 7.906700 8.531821 30 C 10.635150 9.606957 7.384529 6.537287 7.205943 31 C 14.322461 13.207101 11.011214 10.203709 10.894786 32 H 1.077018 3.123504 4.436190 5.183915 4.688832 33 H 3.141129 1.076057 2.845640 3.322475 4.000133 34 H 4.243382 3.474796 3.778444 2.786215 2.171969 35 H 5.570912 6.356623 6.137608 5.433727 3.870479 36 H 5.826133 5.203383 2.912030 2.183832 2.662872 37 H 9.667263 7.985407 6.581304 5.669854 6.774179 38 H 11.459789 9.910501 8.188059 7.323571 8.346720 39 H 13.599627 12.175468 10.260499 9.418779 10.327981 40 H 12.341204 11.502249 9.172478 8.397350 8.899916 41 H 9.906446 9.041962 6.746757 5.922044 6.466733 42 H 3.735410 3.332568 1.083584 2.172291 2.846591 43 H 4.123333 2.791412 1.088527 2.146697 3.470712 16 17 18 19 20 16 C 0.000000 17 C 1.383217 0.000000 18 C 2.426819 1.395005 0.000000 19 C 2.766457 2.370251 1.372861 0.000000 20 C 2.396520 2.732306 2.382478 1.360228 0.000000 21 C 3.540172 4.676335 4.974461 4.246735 2.979641 22 C 4.472478 5.646710 6.064582 5.451378 4.267677 23 C 6.403278 7.595955 8.191577 7.743784 6.631636 24 C 6.511699 7.599844 7.964656 7.351890 6.274553 25 C 7.810349 8.809206 9.052493 8.381426 7.380339 26 C 8.930981 9.965740 10.301858 9.698627 8.690053 27 C 10.150484 11.122289 11.366734 10.721598 9.768462 28 C 10.383718 11.254330 11.327997 10.592783 9.719228 29 C 9.443196 10.249877 10.209446 9.405223 8.572131 30 C 8.122259 8.986593 9.015245 8.227519 7.326573 31 C 11.740559 12.562986 12.574735 11.821480 10.999744 32 H 4.681341 4.777204 4.971359 4.923630 4.757696 33 H 4.033246 5.127077 6.056976 5.986680 5.063038 34 H 1.079101 2.123215 3.389754 3.843800 3.391026 35 H 3.388375 2.139210 1.084526 2.167361 3.379733 36 H 3.944280 4.863317 4.851972 3.891943 2.678762 37 H 7.254613 8.451208 9.125312 8.749268 7.655088 38 H 8.975668 10.078627 10.552825 10.035157 8.985254 39 H 11.031262 12.026965 12.331295 11.727433 10.763825 40 H 9.856126 10.565018 10.384180 9.518829 8.775192 41 H 7.454304 8.250869 8.166803 7.307619 6.443736 42 H 4.061338 5.011807 5.103533 4.177755 2.932276 43 H 4.392453 5.618054 6.104443 5.448475 4.159937 21 22 23 24 25 21 C 0.000000 22 C 1.382826 0.000000 23 C 3.793036 2.425034 0.000000 24 C 3.527406 2.222022 1.393115 0.000000 25 C 4.798575 3.597958 2.544308 1.468283 0.000000 26 C 6.015041 4.722030 3.012384 2.501616 1.397126 27 C 7.207962 5.974590 4.393093 3.767488 2.414540 28 C 7.398565 6.315926 5.202678 4.255386 2.787317 29 C 6.453389 5.531618 4.953049 3.747518 2.414461 30 C 5.091459 4.150598 3.779916 2.472142 1.397675 31 C 8.775957 7.728012 6.605693 5.683514 4.215462 32 H 6.484191 7.728418 9.833363 9.944573 11.271560 33 H 4.653201 5.332323 6.744774 7.321323 8.770748 34 H 3.867005 4.577247 6.213294 6.551018 7.915353 35 H 5.998906 7.045078 9.116403 8.855998 9.880016 36 H 1.080505 2.085884 4.455176 3.865677 4.915636 37 H 4.835817 3.483720 1.076972 2.223988 2.929047 38 H 6.196759 4.835499 2.706501 2.735155 2.157721 39 H 8.141762 6.862364 5.047390 4.641311 3.394985 40 H 6.931034 6.170200 5.894853 4.613006 3.395210 41 H 4.456868 3.756222 4.048089 2.657634 2.139977 42 H 2.695352 3.896861 6.108446 5.917588 7.108336 43 H 2.832607 3.576381 5.317499 5.502848 6.823007 26 27 28 29 30 26 C 0.000000 27 C 1.382035 0.000000 28 C 2.404001 1.397495 0.000000 29 C 2.783004 2.421319 1.397700 0.000000 30 C 2.410499 2.783389 2.404165 1.381727 0.000000 31 C 3.708796 2.445703 1.428146 2.448107 3.710288 32 H 12.435381 13.669021 13.850524 12.821037 11.501505 33 H 9.645807 10.994512 11.532421 10.818032 9.445481 34 H 8.921879 10.197373 10.571077 9.743357 8.401921 35 H 11.125224 12.142535 12.049050 10.913936 9.776213 36 H 6.239671 7.306165 7.292232 6.200659 4.906402 37 H 2.878592 4.208542 5.252178 5.286935 4.299236 38 H 1.080668 2.125146 3.377189 3.863582 3.396197 39 H 2.141969 1.080049 2.149792 3.398608 3.863415 40 H 3.863159 3.398522 2.149807 1.080178 2.141855 41 H 3.384334 3.863093 3.387746 2.141900 1.079801 42 H 8.305814 9.452746 9.564159 8.548789 7.265896 43 H 7.825863 9.078108 9.441945 8.634239 7.309188 31 32 33 34 35 31 C 0.000000 32 H 15.201166 0.000000 33 H 12.951888 4.152184 0.000000 34 H 11.955240 4.964263 3.560733 0.000000 35 H 13.251077 5.579652 7.024148 4.254082 0.000000 36 H 8.606783 6.629520 5.416630 4.505780 5.822564 37 H 6.582869 10.696240 7.375475 6.956316 10.033560 38 H 4.568867 12.464625 9.388441 8.837366 11.406360 39 H 2.663615 14.570583 11.724463 11.010627 13.108380 40 H 2.667043 13.135320 11.430815 10.256622 11.029481 41 H 4.586999 10.725044 8.990061 7.847382 8.914838 42 H 10.885328 4.574227 3.829846 4.517610 6.137538 43 H 10.816969 5.148439 2.784121 4.424756 7.181988 36 37 38 39 40 36 H 0.000000 37 H 5.529373 0.000000 38 H 6.592583 2.209894 0.000000 39 H 8.304799 4.652898 2.449318 0.000000 40 H 6.521689 6.307822 4.943704 4.288407 0.000000 41 H 4.095535 4.776705 4.284276 4.943136 2.476075 42 H 2.678931 7.081438 8.471515 10.381579 8.886889 43 H 3.385868 6.143143 7.773451 9.895072 9.165697 41 42 43 41 H 0.000000 42 H 6.528444 0.000000 43 H 6.793443 1.780319 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3366373 0.0584631 0.0557307 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.4823342541 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.4470882793 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-47478.chk" B after Tr= 0.000005 -0.000003 0.000002 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1797. Iteration 1 A*A^-1 deviation from orthogonality is 3.25D-15 for 1691 217. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1797. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2485 1705. Error on total polarization charges = 0.00602 SCF Done: E(RPW6B95D3) = -1756.79213802 A.U. after 4 cycles NFock= 4 Conv=0.45D-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 -0.000000650 -0.000000175 -0.000000098 2 9 -0.000000957 0.000001148 0.000000428 3 9 0.000000465 -0.000000008 0.000000128 4 8 -0.000000920 -0.000000093 -0.000000275 5 1 -0.000000775 0.000000259 -0.000000122 6 7 -0.000001493 -0.000000525 -0.000000424 7 7 -0.000000453 -0.000000529 -0.000000504 8 7 -0.000000752 -0.000000571 -0.000000305 9 7 0.000000306 -0.000000127 0.000000082 10 7 0.000002001 0.000000140 0.000000535 11 6 -0.000000872 -0.000000361 -0.000000466 12 6 -0.000001060 -0.000000636 -0.000000669 13 6 -0.000000448 -0.000000632 -0.000000501 14 6 -0.000000334 -0.000000131 -0.000000084 15 6 -0.000000389 0.000000228 -0.000000098 16 6 -0.000000648 0.000000505 0.000000190 17 6 -0.000000700 0.000000771 0.000000184 18 6 -0.000000228 0.000000781 0.000000391 19 6 0.000000227 0.000000635 0.000000358 20 6 0.000000067 0.000000094 0.000000045 21 6 0.000000011 -0.000000129 -0.000000007 22 6 -0.000000003 0.000000020 -0.000000066 23 6 -0.000000192 0.000000027 -0.000000005 24 6 0.000000210 -0.000000064 -0.000000012 25 6 0.000000610 -0.000000049 0.000000157 26 6 0.000000539 -0.000000021 0.000000038 27 6 0.000000887 -0.000000042 0.000000214 28 6 0.000001320 0.000000079 0.000000360 29 6 0.000001456 0.000000132 0.000000283 30 6 0.000001093 0.000000033 0.000000255 31 6 0.000001756 0.000000096 0.000000415 32 1 -0.000000914 -0.000000443 -0.000000419 33 1 -0.000001383 -0.000000526 -0.000000546 34 1 -0.000001037 0.000000531 0.000000095 35 1 -0.000000121 0.000001092 0.000000549 36 1 0.000000381 -0.000000150 -0.000000002 37 1 -0.000000410 0.000000023 -0.000000144 38 1 0.000000153 0.000000001 0.000000033 39 1 0.000000806 0.000000026 0.000000175 40 1 0.000001806 0.000000106 0.000000448 41 1 0.000001147 0.000000044 0.000000291 42 1 -0.000000016 -0.000000748 -0.000000371 43 1 -0.000000487 -0.000000816 -0.000000536 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002001 RMS 0.000000595 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000175 RMS 0.000000043 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= 3.27D-11 DEPred=-3.62D-12 R=-9.05D+00 Trust test=-9.05D+00 RLast= 1.58D-05 DXMaxT set to 1.26D-01 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 ITU= 1 1 0 -1 1 0 Eigenvalues --- 0.00091 0.00338 0.00577 0.00674 0.01111 Eigenvalues --- 0.01202 0.01508 0.01568 0.01615 0.01839 Eigenvalues --- 0.01872 0.01896 0.01965 0.02076 0.02119 Eigenvalues --- 0.02121 0.02134 0.02182 0.02188 0.02210 Eigenvalues --- 0.02224 0.02226 0.02250 0.02254 0.02259 Eigenvalues --- 0.02300 0.02354 0.02423 0.02507 0.02532 Eigenvalues --- 0.02606 0.03445 0.04257 0.05190 0.05393 Eigenvalues --- 0.05618 0.06181 0.06442 0.07126 0.07475 Eigenvalues --- 0.08120 0.08153 0.09286 0.12715 0.13124 Eigenvalues --- 0.15549 0.15762 0.15839 0.15951 0.15979 Eigenvalues --- 0.16001 0.16006 0.16013 0.16064 0.16121 Eigenvalues --- 0.16234 0.16406 0.19906 0.21691 0.22047 Eigenvalues --- 0.22875 0.23047 0.23273 0.23616 0.23815 Eigenvalues --- 0.23922 0.24269 0.24826 0.24874 0.24974 Eigenvalues --- 0.25068 0.25349 0.25865 0.26141 0.26451 Eigenvalues --- 0.27664 0.30061 0.32657 0.34446 0.34749 Eigenvalues --- 0.34915 0.35450 0.35540 0.35803 0.35870 Eigenvalues --- 0.35884 0.35911 0.35969 0.36054 0.36225 Eigenvalues --- 0.36380 0.36589 0.37143 0.38782 0.40152 Eigenvalues --- 0.40575 0.41153 0.41557 0.42372 0.42973 Eigenvalues --- 0.43989 0.44823 0.45148 0.46112 0.46372 Eigenvalues --- 0.47008 0.47274 0.47443 0.47532 0.49649 Eigenvalues --- 0.49748 0.51270 0.52286 0.52652 0.54012 Eigenvalues --- 0.54177 0.54492 0.55408 0.56066 0.56945 Eigenvalues --- 0.60993 0.67662 1.28856 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-1.84444300D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.13274563D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001354 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34424 0.00000 0.00000 0.00000 0.00000 3.34424 R2 3.19374 -0.00000 0.00000 -0.00000 -0.00000 3.19374 R3 2.53761 -0.00000 0.00000 -0.00000 -0.00000 2.53761 R4 2.57882 0.00000 0.00000 0.00000 0.00000 2.57882 R5 1.82276 -0.00000 0.00000 -0.00000 -0.00000 1.82276 R6 2.66387 -0.00000 0.00000 0.00000 0.00000 2.66387 R7 2.56532 0.00000 0.00000 0.00000 0.00000 2.56532 R8 2.48643 -0.00000 0.00000 -0.00000 -0.00000 2.48643 R9 2.55376 0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48837 -0.00000 0.00000 -0.00000 -0.00000 2.48837 R11 2.54294 0.00000 0.00000 0.00000 0.00000 2.54294 R12 2.71707 -0.00000 0.00000 -0.00000 -0.00000 2.71707 R13 2.52435 0.00000 0.00000 0.00000 0.00000 2.52435 R14 2.53347 -0.00000 0.00000 -0.00000 -0.00000 2.53347 R15 2.18966 0.00000 0.00000 0.00000 0.00000 2.18966 R16 2.03527 -0.00000 0.00000 -0.00000 -0.00000 2.03527 R17 2.03345 0.00000 0.00000 0.00000 0.00000 2.03345 R18 2.91675 -0.00000 0.00000 0.00000 0.00000 2.91675 R19 2.04768 -0.00000 0.00000 -0.00000 -0.00000 2.04768 R20 2.05702 -0.00000 0.00000 0.00000 0.00000 2.05702 R21 2.95420 0.00000 0.00000 0.00000 0.00000 2.95420 R22 2.77511 0.00000 0.00000 0.00000 0.00000 2.77511 R23 2.63483 -0.00000 0.00000 -0.00000 -0.00000 2.63483 R24 2.62753 0.00000 0.00000 0.00000 0.00000 2.62753 R25 2.61390 0.00000 0.00000 0.00000 0.00000 2.61390 R26 2.03921 -0.00000 0.00000 -0.00000 -0.00000 2.03921 R27 2.63618 0.00000 0.00000 -0.00000 -0.00000 2.63618 R28 2.59433 0.00000 0.00000 0.00000 0.00000 2.59433 R29 2.04946 -0.00000 0.00000 -0.00000 -0.00000 2.04946 R30 2.57046 0.00000 0.00000 0.00000 0.00000 2.57046 R31 2.61316 0.00000 0.00000 -0.00000 -0.00000 2.61316 R32 2.04186 -0.00000 0.00000 -0.00000 -0.00000 2.04186 R33 2.63261 -0.00000 0.00000 -0.00000 -0.00000 2.63261 R34 2.03518 -0.00000 0.00000 -0.00000 -0.00000 2.03518 R35 2.77465 -0.00000 0.00000 -0.00000 -0.00000 2.77465 R36 2.64018 -0.00000 0.00000 -0.00000 -0.00000 2.64018 R37 2.64122 -0.00000 0.00000 -0.00000 -0.00000 2.64122 R38 2.61167 0.00000 0.00000 0.00000 0.00000 2.61167 R39 2.04217 -0.00000 0.00000 -0.00000 -0.00000 2.04217 R40 2.64088 0.00000 0.00000 0.00000 0.00000 2.64088 R41 2.04100 -0.00000 0.00000 -0.00000 -0.00000 2.04100 R42 2.64127 0.00000 0.00000 0.00000 0.00000 2.64127 R43 2.69881 0.00000 0.00000 0.00000 0.00000 2.69881 R44 2.61109 -0.00000 0.00000 0.00000 0.00000 2.61109 R45 2.04124 -0.00000 0.00000 0.00000 0.00000 2.04124 R46 2.04053 -0.00000 0.00000 -0.00000 -0.00000 2.04053 A1 1.55286 -0.00000 0.00000 0.00000 0.00000 1.55286 A2 1.89948 -0.00000 0.00000 -0.00000 -0.00000 1.89948 A3 1.78828 0.00000 0.00000 0.00000 0.00000 1.78828 A4 1.78391 0.00000 0.00000 0.00000 0.00000 1.78391 A5 1.91521 -0.00000 0.00000 0.00000 0.00000 1.91521 A6 2.10281 0.00000 0.00000 0.00000 0.00000 2.10281 A7 2.25650 -0.00000 0.00000 0.00000 0.00000 2.25650 A8 1.95894 0.00000 0.00000 0.00000 0.00000 1.95894 A9 2.01197 -0.00000 0.00000 -0.00000 -0.00000 2.01197 A10 2.15007 0.00000 0.00000 0.00000 0.00000 2.15007 A11 2.12112 0.00000 0.00000 0.00000 0.00000 2.12112 A12 1.92524 -0.00000 0.00000 -0.00000 -0.00000 1.92524 A13 2.21875 0.00000 0.00000 0.00000 0.00000 2.21875 A14 2.13919 -0.00000 0.00000 -0.00000 -0.00000 2.13919 A15 1.93450 -0.00000 0.00000 0.00000 0.00000 1.93450 A16 1.87756 0.00000 0.00000 0.00000 0.00000 1.87756 A17 1.91910 -0.00000 0.00000 -0.00000 -0.00000 1.91910 A18 1.92570 0.00000 0.00000 -0.00000 -0.00000 1.92570 A19 1.88581 -0.00000 0.00000 -0.00000 -0.00000 1.88581 A20 1.92151 -0.00000 0.00000 -0.00000 -0.00000 1.92151 A21 1.83263 -0.00000 0.00000 -0.00000 -0.00000 1.83263 A22 1.94308 -0.00000 0.00000 -0.00000 -0.00000 1.94308 A23 1.95931 0.00000 0.00000 -0.00000 -0.00000 1.95931 A24 1.91533 0.00000 0.00000 -0.00000 -0.00000 1.91532 A25 1.97051 -0.00000 0.00000 -0.00000 -0.00000 1.97051 A26 1.84494 -0.00000 0.00000 0.00000 0.00000 1.84494 A27 2.09276 -0.00000 0.00000 -0.00000 -0.00000 2.09276 A28 2.11351 0.00000 0.00000 0.00000 0.00000 2.11351 A29 2.07288 0.00000 0.00000 0.00000 0.00000 2.07288 A30 2.07531 0.00000 0.00000 0.00000 0.00000 2.07531 A31 2.13493 -0.00000 0.00000 -0.00000 -0.00000 2.13493 A32 2.07045 0.00000 0.00000 0.00000 0.00000 2.07045 A33 2.06678 0.00000 0.00000 0.00000 0.00000 2.06678 A34 2.08972 0.00000 0.00000 0.00000 0.00000 2.08972 A35 2.12474 -0.00000 0.00000 -0.00000 -0.00000 2.12474 A36 2.05626 0.00000 0.00000 0.00000 0.00000 2.05626 A37 2.07205 -0.00000 0.00000 0.00000 0.00000 2.07205 A38 2.15264 -0.00000 0.00000 -0.00000 -0.00000 2.15264 A39 2.11738 -0.00000 0.00000 -0.00000 -0.00000 2.11738 A40 2.05698 0.00000 0.00000 0.00000 0.00000 2.05698 A41 2.11133 -0.00000 0.00000 -0.00000 -0.00000 2.11133 A42 2.11337 -0.00000 0.00000 -0.00000 -0.00000 2.11337 A43 2.22921 0.00000 0.00000 0.00000 0.00000 2.22921 A44 2.04357 -0.00000 0.00000 -0.00000 -0.00000 2.04357 A45 2.01020 -0.00000 0.00000 -0.00000 -0.00000 2.01020 A46 1.96628 -0.00000 0.00000 -0.00000 -0.00000 1.96628 A47 2.19193 0.00000 0.00000 0.00000 0.00000 2.19193 A48 2.12377 -0.00000 0.00000 -0.00000 -0.00000 2.12377 A49 1.94757 0.00000 0.00000 0.00000 0.00000 1.94758 A50 2.10236 -0.00000 0.00000 0.00000 0.00000 2.10236 A51 2.23321 -0.00000 0.00000 -0.00000 -0.00000 2.23321 A52 1.99908 0.00000 0.00000 0.00000 0.00000 1.99908 A53 2.09328 0.00000 0.00000 0.00000 0.00000 2.09328 A54 2.19076 -0.00000 0.00000 -0.00000 -0.00000 2.19076 A55 2.12246 0.00000 0.00000 -0.00000 -0.00000 2.12246 A56 2.08037 -0.00000 0.00000 -0.00000 -0.00000 2.08037 A57 2.08036 0.00000 0.00000 0.00000 0.00000 2.08036 A58 2.10554 0.00000 0.00000 -0.00000 -0.00000 2.10554 A59 2.10442 0.00000 0.00000 -0.00000 -0.00000 2.10442 A60 2.07321 -0.00000 0.00000 0.00000 0.00000 2.07321 A61 2.08986 -0.00000 0.00000 -0.00000 -0.00000 2.08986 A62 2.10170 0.00000 0.00000 0.00000 0.00000 2.10170 A63 2.09162 -0.00000 0.00000 -0.00000 -0.00000 2.09162 A64 2.09527 -0.00000 0.00000 -0.00000 -0.00000 2.09527 A65 2.09238 0.00000 0.00000 0.00000 0.00000 2.09238 A66 2.09554 0.00000 0.00000 0.00000 0.00000 2.09554 A67 2.09022 -0.00000 0.00000 -0.00000 -0.00000 2.09022 A68 2.09117 0.00000 0.00000 -0.00000 -0.00000 2.09117 A69 2.10179 0.00000 0.00000 0.00000 0.00000 2.10179 A70 2.10512 0.00000 0.00000 0.00000 0.00000 2.10512 A71 2.07568 -0.00000 0.00000 0.00000 0.00000 2.07568 A72 2.10239 -0.00000 0.00000 -0.00000 -0.00000 2.10239 A73 3.14039 -0.00000 0.00000 -0.00000 -0.00000 3.14039 A74 3.14133 -0.00000 0.00000 -0.00000 -0.00000 3.14133 D1 -0.00331 -0.00000 0.00000 -0.00000 -0.00000 -0.00331 D2 3.08612 -0.00000 0.00000 -0.00000 -0.00000 3.08612 D3 -0.00231 0.00000 0.00000 0.00000 0.00000 -0.00231 D4 3.13036 0.00000 0.00000 -0.00000 -0.00000 3.13036 D5 -2.86312 0.00000 0.00000 -0.00000 -0.00000 -2.86312 D6 -0.79163 0.00000 0.00000 -0.00000 -0.00000 -0.79163 D7 1.27285 0.00000 0.00000 0.00000 0.00000 1.27285 D8 0.00409 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0.00000 0.00822 D27 -3.08352 0.00000 0.00000 0.00000 0.00000 -3.08352 D28 -0.01022 -0.00000 0.00000 -0.00000 -0.00000 -0.01022 D29 -3.14069 -0.00000 0.00000 -0.00000 -0.00000 -3.14069 D30 1.21083 -0.00000 0.00000 -0.00000 -0.00000 1.21083 D31 -0.87924 0.00000 0.00000 -0.00000 -0.00000 -0.87924 D32 -2.93236 -0.00000 0.00000 -0.00000 -0.00000 -2.93236 D33 -2.99446 -0.00000 0.00000 -0.00000 -0.00000 -2.99446 D34 1.19865 0.00000 0.00000 -0.00000 -0.00000 1.19865 D35 -0.85447 0.00000 0.00000 -0.00000 -0.00000 -0.85447 D36 -0.89297 -0.00000 0.00000 -0.00000 -0.00000 -0.89297 D37 -2.98304 0.00000 0.00000 -0.00000 -0.00000 -2.98304 D38 1.24702 -0.00000 0.00000 -0.00000 -0.00000 1.24702 D39 -0.07081 0.00000 0.00000 -0.00000 -0.00000 -0.07081 D40 -3.11477 0.00000 0.00000 -0.00000 -0.00000 -3.11477 D41 1.95042 -0.00000 0.00000 -0.00000 -0.00000 1.95042 D42 -1.09354 -0.00000 0.00000 -0.00000 -0.00000 -1.09354 D43 -2.20288 -0.00000 0.00000 -0.00000 -0.00000 -2.20289 D44 1.03634 -0.00000 0.00000 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-3.13603 D63 -3.10264 -0.00000 0.00000 -0.00000 -0.00000 -3.10264 D64 0.10829 -0.00000 0.00000 -0.00000 -0.00000 0.10829 D65 0.10687 -0.00000 0.00000 -0.00000 -0.00000 0.10687 D66 -2.96538 -0.00000 0.00000 -0.00000 -0.00000 -2.96539 D67 -0.04617 0.00000 0.00000 0.00000 0.00000 -0.04617 D68 3.02264 0.00000 0.00000 0.00000 0.00000 3.02264 D69 3.03001 0.00000 0.00000 0.00000 0.00000 3.03001 D70 -0.05150 -0.00000 0.00000 0.00000 0.00000 -0.05150 D71 0.09394 0.00000 0.00000 -0.00000 -0.00000 0.09394 D72 -3.10423 -0.00000 0.00000 -0.00000 -0.00000 -3.10423 D73 -3.07043 0.00000 0.00000 0.00000 0.00000 -3.07043 D74 0.01459 0.00000 0.00000 -0.00000 -0.00000 0.01459 D75 0.00763 -0.00000 0.00000 -0.00000 -0.00000 0.00762 D76 3.13737 -0.00000 0.00000 -0.00000 -0.00000 3.13737 D77 -3.12421 -0.00000 0.00000 0.00000 0.00000 -3.12421 D78 0.00554 0.00000 0.00000 0.00000 0.00000 0.00554 D79 -3.06105 0.00000 0.00000 0.00001 0.00001 -3.06104 D80 0.08039 0.00000 0.00000 0.00001 0.00001 0.08040 D81 0.09297 0.00000 0.00000 0.00001 0.00001 0.09299 D82 -3.04877 0.00000 0.00000 0.00001 0.00001 -3.04876 D83 -3.13844 -0.00000 0.00000 -0.00000 -0.00000 -3.13844 D84 0.01037 -0.00000 0.00000 0.00000 0.00000 0.01038 D85 0.00331 -0.00000 0.00000 0.00000 0.00000 0.00331 D86 -3.13107 0.00000 0.00000 0.00000 0.00000 -3.13106 D87 3.13867 0.00000 0.00000 0.00000 0.00000 3.13867 D88 -0.00176 0.00000 0.00000 0.00000 0.00000 -0.00176 D89 -0.00307 0.00000 0.00000 -0.00000 -0.00000 -0.00307 D90 3.13968 0.00000 0.00000 -0.00000 -0.00000 3.13968 D91 -0.00119 0.00000 0.00000 0.00000 0.00000 -0.00119 D92 -3.14033 0.00000 0.00000 0.00000 0.00000 -3.14033 D93 3.13330 -0.00000 0.00000 -0.00000 -0.00000 3.13330 D94 -0.00583 -0.00000 0.00000 -0.00000 -0.00000 -0.00583 D95 -0.00119 0.00000 0.00000 -0.00000 -0.00000 -0.00119 D96 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 D97 3.13796 -0.00000 0.00000 -0.00000 -0.00000 3.13796 D98 -0.00250 0.00000 0.00000 -0.00000 -0.00000 -0.00250 D99 0.00142 -0.00000 0.00000 -0.00000 -0.00000 0.00142 D100 -3.14100 -0.00000 0.00000 0.00000 0.00000 -3.14100 D101 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D102 -0.00054 -0.00000 0.00000 -0.00000 -0.00000 -0.00054 D103 0.00073 0.00000 0.00000 0.00000 0.00000 0.00073 D104 3.14114 0.00000 0.00000 0.00000 0.00000 3.14114 D105 -3.14003 0.00000 0.00000 0.00000 0.00000 -3.14003 D106 0.00038 -0.00000 0.00000 0.00000 0.00000 0.00038 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 0.000014 0.000004 NO Predicted change in Energy=-2.606773D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230412 5.330083 7.763596 2 9 0 -0.203576 7.355448 1.467808 3 9 0 3.054940 10.102380 4.835543 4 8 0 2.795733 5.892482 5.092397 5 1 0 1.848572 5.713666 5.056487 6 7 0 4.825375 6.250004 1.486285 7 7 0 4.794786 8.246437 2.543006 8 7 0 4.713261 7.233233 3.433533 9 7 0 1.924303 7.702738 8.770837 10 7 0 -0.168170 9.200034 15.905344 11 6 0 4.864264 7.603930 1.395711 12 6 0 4.719664 6.055145 2.783239 13 6 0 4.478083 7.503260 4.826041 14 6 0 2.992687 7.285279 5.184376 15 6 0 2.086295 8.055944 4.170263 16 6 0 1.291248 7.347102 3.270545 17 6 0 0.557319 8.048046 2.330696 18 6 0 0.529610 9.442657 2.312418 19 6 0 1.357727 10.111264 3.179559 20 6 0 2.141006 9.441477 4.067297 21 6 0 2.641607 7.810410 6.510101 22 6 0 2.259311 7.094468 7.629691 23 6 0 1.765543 5.490817 9.380487 24 6 0 1.654977 6.829082 9.751420 25 6 0 1.266451 7.316553 11.080809 26 6 0 1.070494 6.442320 12.152852 27 6 0 0.701273 6.922708 13.394996 28 6 0 0.523254 8.296110 13.582260 29 6 0 0.719681 9.179043 12.516703 30 6 0 1.088474 8.688655 11.278688 31 6 0 0.141669 8.795876 14.864535 32 1 0 4.952253 8.129946 0.460013 33 1 0 4.647772 5.110986 3.294409 34 1 0 1.281008 6.268631 3.235130 35 1 0 -0.185309 9.941280 1.667078 36 1 0 2.660962 8.883475 6.635186 37 1 0 1.585619 4.618594 9.986065 38 1 0 1.211473 5.378271 12.027276 39 1 0 0.551870 6.243781 14.221581 40 1 0 0.581571 10.239926 12.665826 41 1 0 1.242792 9.360570 10.447613 42 1 0 4.763426 8.531811 5.012638 43 1 0 5.075292 6.832083 5.440658 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.047222 0.000000 3 F 5.659343 5.431870 0.000000 4 O 2.787684 4.926842 4.225684 0.000000 5 H 2.760684 4.448075 4.556858 0.964561 0.000000 6 N 6.854540 5.149048 5.403034 4.153470 4.679247 7 N 6.506588 5.189753 3.424517 4.004587 4.627385 8 N 5.341907 5.296631 3.598286 2.868163 3.626225 9 N 2.595714 7.614638 4.745858 4.191341 4.214089 10 N 9.328333 14.554937 11.564738 11.689502 11.572369 11 C 7.256549 5.074440 4.620427 4.568737 5.105759 12 C 5.614806 5.259224 4.833567 3.010014 3.677966 13 C 4.289983 5.763463 2.963250 2.344324 3.189057 14 C 3.325091 4.902438 2.839299 1.409658 1.948159 15 C 4.512552 3.610743 2.359825 2.456461 2.515586 16 C 5.013771 2.341886 3.626484 2.774625 2.483608 17 C 6.301029 1.342844 4.090558 4.157397 3.814000 18 C 7.037140 2.367988 3.630247 5.046518 4.814036 19 C 6.680917 3.600317 2.371265 4.850251 4.806522 20 C 5.529392 4.075037 1.364650 3.751648 3.867892 21 C 2.809333 5.807476 2.868469 2.389997 2.671748 22 C 1.769695 6.640988 4.181845 2.858388 2.949017 23 C 1.690052 8.364494 6.601937 4.428356 4.330535 24 C 2.555302 8.505851 6.069615 4.887232 4.829496 25 C 3.984870 9.724828 7.068442 6.342535 6.261036 26 C 4.674190 10.799408 8.418852 7.288950 7.175984 27 C 6.048752 11.969287 9.429438 8.624458 8.503460 28 C 6.750449 12.172636 9.283163 9.111496 9.006348 29 C 6.299908 11.236369 8.081226 8.380442 8.302895 30 C 4.993987 9.984999 6.883293 7.000251 6.938595 31 C 8.172999 13.478365 10.524960 10.534156 10.421678 32 H 8.281907 5.310186 5.160965 5.578155 6.049696 33 H 5.085790 5.648863 5.461338 2.696951 3.362091 34 H 4.721149 2.551193 4.517277 2.425969 1.986821 35 H 8.016631 2.593563 4.534792 6.083764 5.787701 36 H 3.753036 6.102642 2.208996 3.368145 3.633175 37 H 2.421021 9.124269 7.665421 5.199533 5.056587 38 H 4.384009 10.835772 8.799807 7.132099 7.007874 39 H 6.734830 12.824400 10.452362 9.407462 9.271538 40 H 7.131416 11.590180 8.212783 9.008863 8.943957 41 H 4.942082 9.313935 5.943861 6.566399 6.536905 42 H 4.922904 6.214560 2.327440 3.293059 4.054656 43 H 3.968045 6.627510 3.891379 2.490085 3.436592 6 7 8 9 10 6 N 0.000000 7 N 2.259058 0.000000 8 N 2.184281 1.351394 0.000000 9 N 7.974419 6.879038 6.040327 0.000000 10 N 15.541796 14.286090 13.536719 7.584295 0.000000 11 C 1.357510 1.316787 2.076760 7.940127 15.440284 12 C 1.315764 2.205701 1.345665 6.810282 14.351686 13 C 3.584025 2.421747 1.437812 4.703509 12.133328 14 C 4.255164 3.338895 2.455308 3.765424 11.340038 15 C 4.238834 3.165466 2.849662 4.616956 12.004320 16 C 4.108194 3.689566 3.427784 5.548013 12.853070 17 C 4.707684 4.247419 4.376303 6.592670 13.642744 18 C 5.415637 4.435746 4.862241 6.832545 13.612987 19 C 5.459037 3.961838 4.427999 6.114278 12.849292 20 C 4.904382 3.285443 3.448840 5.019309 12.063579 21 C 5.695826 4.534770 3.753685 2.374247 9.904368 22 C 6.711128 5.799141 4.863011 1.335828 8.877641 23 C 8.500433 7.970000 6.862312 2.299885 7.750568 24 C 8.871257 7.989275 7.030799 1.340654 6.842227 25 C 10.288749 9.284821 8.388580 2.432668 5.374177 26 C 11.309808 10.462998 9.482712 3.708863 4.818763 27 C 12.620545 11.673680 10.743521 4.846349 3.499142 28 C 13.000285 11.836958 11.030981 5.046268 2.586864 29 C 12.128731 10.814383 10.111323 4.202630 3.503085 30 C 10.761162 9.499708 8.763778 2.821340 4.821474 31 C 14.401255 13.182316 12.410042 6.442507 1.158718 32 H 2.145581 2.092183 3.114969 8.855552 16.307118 33 H 2.144345 3.227579 2.127810 6.642720 14.104938 34 H 3.952384 4.091136 3.570740 5.754524 13.085395 35 H 6.226167 5.333019 5.869401 7.741119 14.257558 36 H 6.175033 4.658858 4.145578 2.549081 9.697424 37 H 9.241416 8.880266 7.717134 3.332180 7.687863 38 H 11.177330 10.536502 9.463394 4.063947 5.616823 39 H 13.433192 12.585789 11.605093 5.807128 3.477492 40 H 12.606010 11.144355 10.552076 4.838511 3.483958 41 H 10.139818 8.737320 8.109688 2.454474 5.639452 42 H 4.200672 2.486263 2.045090 4.782473 11.975734 43 H 4.004790 3.236583 2.078591 4.666569 11.941974 11 12 13 14 15 11 C 0.000000 12 C 2.084437 0.000000 13 C 3.453467 2.515639 0.000000 14 C 4.237726 3.203302 1.543477 0.000000 15 C 3.952159 3.586316 2.540896 1.563297 0.000000 16 C 4.043192 3.696033 3.549630 2.561536 1.394291 17 C 4.429584 4.636979 4.679309 3.828358 2.392036 18 C 4.796925 5.408647 5.066557 4.355362 2.792460 19 C 4.665258 5.283161 4.387392 3.831263 2.395129 20 C 4.234393 4.445844 3.129585 2.573405 1.390431 21 C 5.580306 4.613976 2.510586 1.468525 2.417333 22 C 6.775532 5.533681 3.598682 2.560042 3.594721 23 C 8.821789 7.250447 5.670166 4.725815 5.816287 24 C 8.984307 7.651590 5.716974 4.780739 5.730667 25 C 10.335761 9.075544 7.033602 6.144004 6.998178 26 C 11.465518 10.062604 8.149811 7.277710 8.207153 27 C 12.719174 11.380225 9.382341 8.532076 9.396713 28 C 12.955132 11.800451 9.640573 8.811602 9.543924 29 C 11.972260 10.977201 8.722392 7.906701 8.531826 30 C 10.635151 9.606954 7.384528 6.537287 7.205948 31 C 14.322460 13.207096 11.011208 10.203710 10.894794 32 H 1.077018 3.123504 4.436190 5.183915 4.688832 33 H 3.141129 1.076057 2.845640 3.322473 4.000132 34 H 4.243372 3.474787 3.778439 2.786213 2.171969 35 H 5.570909 6.356621 6.137606 5.433727 3.870479 36 H 5.826137 5.203384 2.912031 2.183832 2.662874 37 H 9.667260 7.985400 6.581298 5.669856 6.774187 38 H 11.459782 9.910489 8.188046 7.323570 8.346730 39 H 13.599621 12.175458 10.260488 9.418778 10.327991 40 H 12.341208 11.502249 9.172479 8.397351 8.899920 41 H 9.906450 9.041963 6.746760 5.922045 6.466736 42 H 3.735410 3.332568 1.083584 2.172291 2.846590 43 H 4.123333 2.791412 1.088527 2.146697 3.470712 16 17 18 19 20 16 C 0.000000 17 C 1.383217 0.000000 18 C 2.426819 1.395005 0.000000 19 C 2.766457 2.370251 1.372861 0.000000 20 C 2.396520 2.732306 2.382478 1.360228 0.000000 21 C 3.540176 4.676340 4.974466 4.246738 2.979643 22 C 4.472486 5.646719 6.064591 5.451384 4.267681 23 C 6.403292 7.595971 8.191592 7.743794 6.631642 24 C 6.511711 7.599859 7.964671 7.351899 6.274558 25 C 7.810363 8.809224 9.052510 8.381437 7.380345 26 C 8.930999 9.965764 10.301880 9.698641 8.690060 27 C 10.150502 11.122313 11.366757 10.721612 9.768470 28 C 10.383733 11.254350 11.328017 10.592795 9.719234 29 C 9.443206 10.249890 10.209460 9.405232 8.572135 30 C 8.122268 8.986605 9.015257 8.227527 7.326577 31 C 11.740575 12.563007 12.574756 11.821493 10.999750 32 H 4.681335 4.777198 4.971357 4.923634 4.757702 33 H 4.033241 5.127072 6.056974 5.986682 5.063040 34 H 1.079101 2.123216 3.389754 3.843800 3.391025 35 H 3.388375 2.139210 1.084526 2.167361 3.379733 36 H 3.944283 4.863321 4.851976 3.891946 2.678763 37 H 7.254627 8.451225 9.125327 8.749278 7.655094 38 H 8.975689 10.078654 10.552850 10.035173 8.985262 39 H 11.031283 12.026993 12.331321 11.727450 10.763833 40 H 9.856134 10.565029 10.384190 9.518835 8.775195 41 H 7.454308 8.250874 8.166809 7.307623 6.443738 42 H 4.061335 5.011804 5.103532 4.177755 2.932277 43 H 4.392451 5.618053 6.104442 5.448476 4.159939 21 22 23 24 25 21 C 0.000000 22 C 1.382826 0.000000 23 C 3.793036 2.425034 0.000000 24 C 3.527406 2.222022 1.393115 0.000000 25 C 4.798575 3.597958 2.544307 1.468283 0.000000 26 C 6.015040 4.722030 3.012384 2.501616 1.397126 27 C 7.207961 5.974590 4.393093 3.767488 2.414540 28 C 7.398565 6.315926 5.202677 4.255386 2.787317 29 C 6.453389 5.531618 4.953049 3.747518 2.414461 30 C 5.091460 4.150599 3.779915 2.472142 1.397675 31 C 8.775957 7.728012 6.605692 5.683514 4.215462 32 H 6.484193 7.728418 9.833361 9.944573 11.271560 33 H 4.653198 5.332318 6.744765 7.321315 8.770740 34 H 3.867008 4.577254 6.213307 6.551030 7.915367 35 H 5.998911 7.045088 9.116420 8.856015 9.880037 36 H 1.080505 2.085884 4.455175 3.865676 4.915635 37 H 4.835817 3.483720 1.076972 2.223988 2.929047 38 H 6.196758 4.835499 2.706502 2.735154 2.157721 39 H 8.141760 6.862364 5.047391 4.641311 3.394985 40 H 6.931035 6.170200 5.894852 4.613006 3.395210 41 H 4.456869 3.756223 4.048088 2.657633 2.139977 42 H 2.695353 3.896859 6.108441 5.917583 7.108332 43 H 2.832605 3.576375 5.317488 5.502838 6.822996 26 27 28 29 30 26 C 0.000000 27 C 1.382035 0.000000 28 C 2.404001 1.397495 0.000000 29 C 2.783004 2.421319 1.397700 0.000000 30 C 2.410499 2.783389 2.404165 1.381727 0.000000 31 C 3.708796 2.445703 1.428147 2.448107 3.710288 32 H 12.435378 13.669018 13.850525 12.821040 11.501508 33 H 9.645796 10.994501 11.532413 10.818026 9.445476 34 H 8.921898 10.197392 10.571092 9.743367 8.401929 35 H 11.125251 12.142564 12.049075 10.913953 9.776228 36 H 6.239669 7.306163 7.292231 6.200660 4.906402 37 H 2.878592 4.208541 5.252177 5.286934 4.299235 38 H 1.080668 2.125146 3.377189 3.863582 3.396197 39 H 2.141969 1.080049 2.149792 3.398608 3.863415 40 H 3.863159 3.398522 2.149807 1.080178 2.141855 41 H 3.384334 3.863093 3.387746 2.141900 1.079801 42 H 8.305804 9.452737 9.564154 8.548788 7.265897 43 H 7.825846 9.078092 9.441933 8.634233 7.309184 31 32 33 34 35 31 C 0.000000 32 H 15.201167 0.000000 33 H 12.951880 4.152184 0.000000 34 H 11.955256 4.964254 3.560724 0.000000 35 H 13.251103 5.579649 7.024145 4.254083 0.000000 36 H 8.606782 6.629524 5.416630 4.505782 5.822569 37 H 6.582868 10.696237 7.375465 6.956331 10.033579 38 H 4.568867 12.464620 9.388427 8.837387 11.406390 39 H 2.663615 14.570579 11.724450 11.010649 13.108413 40 H 2.667043 13.135325 11.430812 10.256629 11.029494 41 H 4.586999 10.725050 8.990060 7.847386 8.914846 42 H 10.885323 4.574227 3.829847 4.517605 6.137537 43 H 10.816958 5.148439 2.784122 4.424752 7.181987 36 37 38 39 40 36 H 0.000000 37 H 5.529373 0.000000 38 H 6.592580 2.209895 0.000000 39 H 8.304797 4.652899 2.449318 0.000000 40 H 6.521690 6.307821 4.943704 4.288407 0.000000 41 H 4.095537 4.776703 4.284276 4.943136 2.476075 42 H 2.678934 7.081433 8.471501 10.381566 8.886892 43 H 3.385867 6.143132 7.773429 9.895052 9.165695 41 42 43 41 H 0.000000 42 H 6.528450 0.000000 43 H 6.793445 1.780319 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3366377 0.0584630 0.0557306 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.4819456230 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.4466996498 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-47478.chk" B after Tr= -0.000016 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= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 731. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 1676 172. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 731. Iteration 1 A^-1*A deviation from orthogonality is 1.77D-15 for 2419 1986. Error on total polarization charges = 0.00602 SCF Done: E(RPW6B95D3) = -1756.79213802 A.U. after 3 cycles NFock= 3 Conv=0.81D-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 -0.000000552 -0.000000059 -0.000000093 2 9 -0.000001006 0.000001083 0.000000353 3 9 0.000000557 -0.000000120 0.000000087 4 8 -0.000001054 -0.000000116 -0.000000091 5 1 -0.000000778 0.000000215 -0.000000093 6 7 -0.000001280 -0.000000548 -0.000000487 7 7 -0.000000595 -0.000000565 -0.000000418 8 7 -0.000000573 -0.000000540 -0.000000347 9 7 0.000000411 -0.000000243 -0.000000081 10 7 0.000002019 0.000000122 0.000000481 11 6 -0.000000922 -0.000000426 -0.000000465 12 6 -0.000001304 -0.000000554 -0.000000625 13 6 -0.000000381 -0.000000555 -0.000000418 14 6 -0.000000391 -0.000000139 0.000000080 15 6 -0.000000280 0.000000176 0.000000047 16 6 -0.000000590 0.000000544 0.000000208 17 6 -0.000000745 0.000000641 0.000000267 18 6 -0.000000373 0.000000485 0.000000205 19 6 0.000000237 0.000001469 0.000000312 20 6 0.000000207 -0.000000312 0.000000310 21 6 -0.000000062 -0.000000229 0.000000062 22 6 -0.000000035 0.000000118 -0.000000103 23 6 -0.000000253 -0.000000034 -0.000000187 24 6 0.000000294 0.000000096 -0.000000113 25 6 0.000000606 -0.000000017 0.000000162 26 6 0.000000514 -0.000000025 0.000000127 27 6 0.000000848 0.000000096 0.000000223 28 6 0.000001325 0.000000092 0.000000365 29 6 0.000001455 0.000000029 0.000000395 30 6 0.000001078 0.000000099 0.000000293 31 6 0.000001780 0.000000042 0.000000288 32 1 -0.000000918 -0.000000437 -0.000000447 33 1 -0.000001366 -0.000000501 -0.000000599 34 1 -0.000001046 0.000000548 0.000000043 35 1 -0.000000173 0.000001167 0.000000499 36 1 0.000000372 -0.000000251 -0.000000035 37 1 -0.000000425 0.000000019 -0.000000139 38 1 0.000000135 -0.000000020 0.000000013 39 1 0.000000793 0.000000033 0.000000133 40 1 0.000001833 0.000000068 0.000000433 41 1 0.000001172 0.000000026 0.000000307 42 1 -0.000000024 -0.000000708 -0.000000387 43 1 -0.000000509 -0.000000766 -0.000000566 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002019 RMS 0.000000606 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000595 RMS 0.000000091 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 21 27 DE= -4.68D-11 DEPred=-2.61D-12 R= 1.80D+01 Trust test= 1.80D+01 RLast= 3.24D-05 DXMaxT set to 1.26D-01 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 ITU= 0 1 1 0 -1 1 0 Eigenvalues --- 0.00075 0.00398 0.00568 0.00666 0.01116 Eigenvalues --- 0.01197 0.01503 0.01556 0.01610 0.01838 Eigenvalues --- 0.01855 0.01876 0.01945 0.02072 0.02112 Eigenvalues --- 0.02119 0.02124 0.02182 0.02188 0.02208 Eigenvalues --- 0.02224 0.02227 0.02250 0.02254 0.02260 Eigenvalues --- 0.02300 0.02357 0.02424 0.02507 0.02533 Eigenvalues --- 0.02607 0.03467 0.04254 0.05214 0.05405 Eigenvalues --- 0.05616 0.06222 0.06445 0.07141 0.07454 Eigenvalues --- 0.08123 0.08170 0.09281 0.12718 0.13181 Eigenvalues --- 0.15610 0.15760 0.15836 0.15937 0.15979 Eigenvalues --- 0.16001 0.16005 0.16014 0.16080 0.16126 Eigenvalues --- 0.16215 0.16402 0.19704 0.21637 0.22048 Eigenvalues --- 0.22862 0.23037 0.23303 0.23622 0.23848 Eigenvalues --- 0.23928 0.24263 0.24834 0.24878 0.24971 Eigenvalues --- 0.25069 0.25373 0.25869 0.26173 0.26547 Eigenvalues --- 0.27635 0.30118 0.32618 0.34373 0.34714 Eigenvalues --- 0.34915 0.35440 0.35535 0.35803 0.35869 Eigenvalues --- 0.35889 0.35909 0.35969 0.36058 0.36221 Eigenvalues --- 0.36377 0.36566 0.37125 0.38720 0.40239 Eigenvalues --- 0.40579 0.41202 0.41542 0.42376 0.42974 Eigenvalues --- 0.43946 0.44890 0.45165 0.46103 0.46293 Eigenvalues --- 0.46982 0.47281 0.47438 0.47789 0.49629 Eigenvalues --- 0.49751 0.51253 0.52275 0.52640 0.53984 Eigenvalues --- 0.54241 0.54466 0.55752 0.56074 0.56929 Eigenvalues --- 0.61009 0.67539 1.28835 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-6.62251931D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.49375473D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006499 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34424 -0.00000 0.00000 -0.00000 -0.00000 3.34424 R2 3.19374 -0.00000 0.00000 -0.00000 -0.00000 3.19373 R3 2.53761 0.00000 0.00000 0.00000 0.00000 2.53761 R4 2.57882 0.00000 0.00000 0.00000 0.00000 2.57882 R5 1.82276 -0.00000 0.00000 -0.00000 -0.00000 1.82276 R6 2.66387 0.00000 0.00000 0.00000 0.00000 2.66387 R7 2.56532 0.00000 0.00000 0.00000 0.00000 2.56532 R8 2.48643 -0.00000 0.00000 0.00000 0.00000 2.48643 R9 2.55376 0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48837 -0.00000 0.00000 0.00000 0.00000 2.48837 R11 2.54294 0.00000 0.00000 -0.00000 -0.00000 2.54294 R12 2.71707 -0.00000 0.00000 0.00000 0.00000 2.71707 R13 2.52435 -0.00000 0.00000 -0.00000 -0.00000 2.52435 R14 2.53347 -0.00000 0.00000 -0.00000 -0.00000 2.53347 R15 2.18966 -0.00000 0.00000 -0.00000 -0.00000 2.18966 R16 2.03527 0.00000 0.00000 0.00000 0.00000 2.03527 R17 2.03345 -0.00000 0.00000 -0.00000 -0.00000 2.03345 R18 2.91675 0.00000 0.00000 0.00000 0.00000 2.91675 R19 2.04768 -0.00000 0.00000 -0.00000 -0.00000 2.04768 R20 2.05702 -0.00000 0.00000 -0.00000 -0.00000 2.05702 R21 2.95420 -0.00000 0.00000 -0.00000 -0.00000 2.95420 R22 2.77511 -0.00000 0.00000 -0.00000 -0.00000 2.77511 R23 2.63483 -0.00000 0.00000 -0.00000 -0.00000 2.63483 R24 2.62753 -0.00000 0.00000 -0.00000 -0.00000 2.62753 R25 2.61390 0.00000 0.00000 0.00000 0.00000 2.61390 R26 2.03921 -0.00000 0.00000 0.00000 0.00000 2.03921 R27 2.63618 0.00000 0.00000 0.00000 0.00000 2.63618 R28 2.59433 0.00000 0.00000 0.00000 0.00000 2.59433 R29 2.04946 0.00000 0.00000 0.00000 0.00000 2.04946 R30 2.57046 0.00000 0.00000 0.00000 0.00000 2.57046 R31 2.61316 -0.00000 0.00000 -0.00000 -0.00000 2.61316 R32 2.04186 -0.00000 0.00000 -0.00000 -0.00000 2.04186 R33 2.63261 -0.00000 0.00000 0.00000 0.00000 2.63261 R34 2.03518 -0.00000 0.00000 -0.00000 -0.00000 2.03518 R35 2.77465 0.00000 0.00000 0.00000 0.00000 2.77465 R36 2.64018 -0.00000 0.00000 0.00000 0.00000 2.64018 R37 2.64122 -0.00000 0.00000 0.00000 0.00000 2.64122 R38 2.61167 -0.00000 0.00000 -0.00000 -0.00000 2.61167 R39 2.04217 -0.00000 0.00000 -0.00000 -0.00000 2.04217 R40 2.64088 -0.00000 0.00000 -0.00000 -0.00000 2.64088 R41 2.04100 -0.00000 0.00000 -0.00000 -0.00000 2.04100 R42 2.64127 -0.00000 0.00000 -0.00000 -0.00000 2.64127 R43 2.69881 -0.00000 0.00000 -0.00000 -0.00000 2.69881 R44 2.61109 -0.00000 0.00000 -0.00000 -0.00000 2.61109 R45 2.04124 -0.00000 0.00000 -0.00000 -0.00000 2.04124 R46 2.04053 -0.00000 0.00000 -0.00000 -0.00000 2.04053 A1 1.55286 -0.00000 0.00000 -0.00000 -0.00000 1.55286 A2 1.89948 0.00000 0.00000 0.00000 0.00000 1.89948 A3 1.78828 -0.00000 0.00000 -0.00000 -0.00000 1.78828 A4 1.78391 0.00000 0.00000 0.00000 0.00000 1.78391 A5 1.91521 -0.00000 0.00000 0.00000 0.00000 1.91521 A6 2.10281 -0.00000 0.00000 -0.00000 -0.00000 2.10281 A7 2.25650 0.00000 0.00000 -0.00000 -0.00000 2.25650 A8 1.95894 -0.00000 0.00000 0.00000 0.00000 1.95894 A9 2.01197 -0.00000 0.00000 -0.00000 -0.00000 2.01197 A10 2.15007 0.00000 0.00000 -0.00000 -0.00000 2.15007 A11 2.12112 0.00000 0.00000 0.00000 0.00000 2.12112 A12 1.92524 0.00000 0.00000 0.00000 0.00000 1.92524 A13 2.21875 -0.00000 0.00000 -0.00000 -0.00000 2.21875 A14 2.13919 -0.00000 0.00000 -0.00000 -0.00000 2.13919 A15 1.93450 0.00000 0.00000 -0.00000 -0.00000 1.93450 A16 1.87756 -0.00000 0.00000 -0.00000 -0.00000 1.87756 A17 1.91910 0.00000 0.00000 -0.00000 -0.00000 1.91910 A18 1.92570 -0.00000 0.00000 -0.00000 -0.00000 1.92570 A19 1.88581 0.00000 0.00000 0.00000 0.00000 1.88581 A20 1.92151 -0.00000 0.00000 0.00000 0.00000 1.92151 A21 1.83263 0.00000 0.00000 0.00000 0.00000 1.83263 A22 1.94308 0.00000 0.00000 0.00000 0.00000 1.94308 A23 1.95931 -0.00000 0.00000 -0.00000 -0.00000 1.95931 A24 1.91532 -0.00000 0.00000 -0.00000 -0.00000 1.91532 A25 1.97051 0.00000 0.00000 -0.00000 -0.00000 1.97051 A26 1.84494 0.00000 0.00000 0.00000 0.00000 1.84494 A27 2.09276 0.00000 0.00000 0.00000 0.00000 2.09276 A28 2.11351 -0.00000 0.00000 -0.00000 -0.00000 2.11351 A29 2.07288 0.00000 0.00000 -0.00000 -0.00000 2.07288 A30 2.07531 0.00000 0.00000 -0.00000 -0.00000 2.07531 A31 2.13493 -0.00000 0.00000 0.00000 0.00000 2.13493 A32 2.07045 -0.00000 0.00000 -0.00000 -0.00000 2.07045 A33 2.06678 -0.00000 0.00000 -0.00000 -0.00000 2.06678 A34 2.08972 0.00000 0.00000 0.00000 0.00000 2.08972 A35 2.12474 -0.00000 0.00000 0.00000 0.00000 2.12474 A36 2.05626 0.00000 0.00000 0.00000 0.00000 2.05626 A37 2.07205 -0.00000 0.00000 -0.00000 -0.00000 2.07205 A38 2.15264 -0.00000 0.00000 -0.00000 -0.00000 2.15264 A39 2.11738 -0.00000 0.00000 -0.00000 -0.00000 2.11737 A40 2.05698 -0.00000 0.00000 -0.00000 -0.00000 2.05698 A41 2.11133 -0.00000 0.00000 -0.00000 -0.00000 2.11133 A42 2.11337 0.00000 0.00000 0.00000 0.00000 2.11338 A43 2.22921 -0.00000 0.00000 -0.00000 -0.00000 2.22921 A44 2.04357 0.00000 0.00000 0.00000 0.00000 2.04357 A45 2.01020 0.00000 0.00000 0.00000 0.00000 2.01020 A46 1.96628 0.00000 0.00000 0.00000 0.00000 1.96628 A47 2.19193 -0.00000 0.00000 -0.00000 -0.00000 2.19193 A48 2.12377 0.00000 0.00000 0.00000 0.00000 2.12377 A49 1.94758 0.00000 0.00000 0.00000 0.00000 1.94758 A50 2.10236 -0.00000 0.00000 -0.00000 -0.00000 2.10236 A51 2.23321 -0.00000 0.00000 0.00000 0.00000 2.23321 A52 1.99908 0.00000 0.00000 -0.00000 -0.00000 1.99908 A53 2.09328 0.00000 0.00000 -0.00000 -0.00000 2.09328 A54 2.19076 -0.00000 0.00000 0.00000 0.00000 2.19076 A55 2.12246 -0.00000 0.00000 0.00000 0.00000 2.12246 A56 2.08037 0.00000 0.00000 -0.00000 -0.00000 2.08037 A57 2.08036 -0.00000 0.00000 -0.00000 -0.00000 2.08035 A58 2.10554 -0.00000 0.00000 0.00000 0.00000 2.10554 A59 2.10442 0.00000 0.00000 0.00000 0.00000 2.10442 A60 2.07321 0.00000 0.00000 -0.00000 -0.00000 2.07321 A61 2.08986 0.00000 0.00000 0.00000 0.00000 2.08986 A62 2.10170 -0.00000 0.00000 -0.00000 -0.00000 2.10170 A63 2.09162 0.00000 0.00000 0.00000 0.00000 2.09162 A64 2.09527 0.00000 0.00000 -0.00000 -0.00000 2.09527 A65 2.09238 -0.00000 0.00000 -0.00000 -0.00000 2.09238 A66 2.09554 -0.00000 0.00000 0.00000 0.00000 2.09554 A67 2.09022 0.00000 0.00000 0.00000 0.00000 2.09022 A68 2.09117 0.00000 0.00000 0.00000 0.00000 2.09117 A69 2.10179 -0.00000 0.00000 -0.00000 -0.00000 2.10179 A70 2.10512 -0.00000 0.00000 0.00000 0.00000 2.10512 A71 2.07568 0.00000 0.00000 -0.00000 -0.00000 2.07568 A72 2.10239 0.00000 0.00000 -0.00000 -0.00000 2.10239 A73 3.14039 -0.00000 0.00000 -0.00000 -0.00000 3.14039 A74 3.14133 -0.00000 0.00000 0.00000 0.00000 3.14133 D1 -0.00331 0.00000 0.00000 0.00000 0.00000 -0.00331 D2 3.08612 0.00000 0.00000 0.00001 0.00001 3.08612 D3 -0.00231 -0.00000 0.00000 -0.00000 -0.00000 -0.00231 D4 3.13036 -0.00000 0.00000 0.00001 0.00001 3.13037 D5 -2.86312 0.00000 0.00000 0.00000 0.00000 -2.86312 D6 -0.79163 0.00000 0.00000 0.00000 0.00000 -0.79163 D7 1.27285 -0.00000 0.00000 0.00000 0.00000 1.27285 D8 0.00408 0.00000 0.00000 0.00000 0.00000 0.00409 D9 3.13865 0.00000 0.00000 0.00000 0.00000 3.13865 D10 -0.01312 -0.00000 0.00000 -0.00000 -0.00000 -0.01312 D11 3.13016 0.00000 0.00000 0.00000 0.00000 3.13016 D12 -0.01427 -0.00000 0.00000 -0.00000 -0.00000 -0.01427 D13 -3.02742 -0.00000 0.00000 -0.00000 -0.00000 -3.02742 D14 0.00631 0.00000 0.00000 0.00000 0.00000 0.00631 D15 -3.12838 0.00000 0.00000 0.00000 0.00000 -3.12838 D16 0.01816 0.00000 0.00000 0.00000 0.00000 0.01816 D17 -3.12503 -0.00000 0.00000 0.00000 0.00000 -3.12503 D18 3.01664 0.00000 0.00000 0.00000 0.00000 3.01664 D19 -0.12655 -0.00000 0.00000 -0.00000 -0.00000 -0.12655 D20 1.74107 -0.00000 0.00000 -0.00000 -0.00000 1.74106 D21 -0.36561 -0.00000 0.00000 -0.00000 -0.00000 -0.36561 D22 -2.45820 -0.00000 0.00000 -0.00000 -0.00000 -2.45820 D23 -1.24411 -0.00000 0.00000 -0.00000 -0.00000 -1.24411 D24 2.93240 0.00000 0.00000 -0.00000 -0.00000 2.93240 D25 0.83981 0.00000 0.00000 -0.00000 -0.00000 0.83981 D26 0.00822 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0.00000 0.00000 1.03634 D45 0.08882 -0.00000 0.00000 -0.00000 -0.00000 0.08882 D46 -3.02962 -0.00000 0.00000 -0.00000 -0.00000 -3.02962 D47 -1.97870 -0.00000 0.00000 -0.00000 -0.00000 -1.97870 D48 1.18604 -0.00000 0.00000 -0.00000 -0.00000 1.18604 D49 2.21045 -0.00000 0.00000 -0.00000 -0.00000 2.21045 D50 -0.90800 -0.00000 0.00000 -0.00000 -0.00000 -0.90800 D51 -3.07612 -0.00000 0.00000 -0.00000 -0.00000 -3.07612 D52 -0.01163 -0.00000 0.00000 -0.00000 -0.00000 -0.01163 D53 -0.02989 -0.00000 0.00000 -0.00000 -0.00000 -0.02989 D54 3.03459 -0.00000 0.00000 0.00000 0.00000 3.03459 D55 0.05172 0.00000 0.00000 0.00000 0.00000 0.05172 D56 3.13505 0.00000 0.00000 0.00000 0.00000 3.13505 D57 -2.99332 0.00000 0.00000 0.00000 0.00000 -2.99332 D58 0.09000 0.00000 0.00000 0.00000 0.00000 0.09000 D59 3.13999 0.00000 0.00000 -0.00000 -0.00000 3.13999 D60 -0.06866 0.00000 0.00000 0.00000 0.00000 -0.06866 D61 0.07263 -0.00000 0.00000 -0.00000 -0.00000 0.07262 D62 -3.13603 0.00000 0.00000 -0.00000 -0.00000 -3.13603 D63 -3.10264 0.00000 0.00000 0.00000 0.00000 -3.10264 D64 0.10829 -0.00000 0.00000 -0.00000 -0.00000 0.10828 D65 0.10687 -0.00000 0.00000 -0.00000 -0.00000 0.10687 D66 -2.96539 -0.00000 0.00000 -0.00000 -0.00000 -2.96539 D67 -0.04617 -0.00000 0.00000 0.00000 0.00000 -0.04617 D68 3.02264 0.00000 0.00000 0.00000 0.00000 3.02264 D69 3.03001 -0.00000 0.00000 0.00000 0.00000 3.03001 D70 -0.05150 0.00000 0.00000 -0.00000 -0.00000 -0.05150 D71 0.09394 -0.00000 0.00000 -0.00000 -0.00000 0.09393 D72 -3.10423 0.00000 0.00000 0.00000 0.00000 -3.10423 D73 -3.07043 -0.00000 0.00000 -0.00000 -0.00000 -3.07043 D74 0.01459 -0.00000 0.00000 0.00000 0.00000 0.01459 D75 0.00762 0.00000 0.00000 -0.00000 -0.00000 0.00762 D76 3.13737 0.00000 0.00000 0.00000 0.00000 3.13738 D77 -3.12421 0.00000 0.00000 -0.00001 -0.00001 -3.12422 D78 0.00554 -0.00000 0.00000 -0.00001 -0.00001 0.00553 D79 -3.06104 -0.00000 0.00000 -0.00010 -0.00010 -3.06114 D80 0.08040 -0.00000 0.00000 -0.00010 -0.00010 0.08030 D81 0.09299 -0.00000 0.00000 -0.00011 -0.00011 0.09288 D82 -3.04876 -0.00000 0.00000 -0.00011 -0.00011 -3.04887 D83 -3.13844 0.00000 0.00000 -0.00000 -0.00000 -3.13844 D84 0.01038 -0.00000 0.00000 -0.00001 -0.00001 0.01037 D85 0.00331 0.00000 0.00000 -0.00000 -0.00000 0.00330 D86 -3.13106 -0.00000 0.00000 -0.00001 -0.00001 -3.13108 D87 3.13867 -0.00000 0.00000 0.00000 0.00000 3.13867 D88 -0.00176 -0.00000 0.00000 -0.00000 -0.00000 -0.00176 D89 -0.00307 0.00000 0.00000 0.00000 0.00000 -0.00307 D90 3.13968 -0.00000 0.00000 0.00000 0.00000 3.13969 D91 -0.00119 -0.00000 0.00000 0.00000 0.00000 -0.00119 D92 -3.14033 -0.00000 0.00000 -0.00000 -0.00000 -3.14033 D93 3.13330 0.00000 0.00000 0.00001 0.00001 3.13331 D94 -0.00583 0.00000 0.00000 0.00001 0.00001 -0.00582 D95 -0.00119 0.00000 0.00000 0.00000 0.00000 -0.00119 D96 3.14154 0.00000 0.00000 -0.00000 -0.00000 3.14154 D97 3.13796 0.00000 0.00000 0.00000 0.00000 3.13796 D98 -0.00250 0.00000 0.00000 0.00000 0.00000 -0.00250 D99 0.00142 0.00000 0.00000 -0.00000 -0.00000 0.00142 D100 -3.14100 0.00000 0.00000 -0.00000 -0.00000 -3.14100 D101 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D102 -0.00054 0.00000 0.00000 0.00000 0.00000 -0.00054 D103 0.00073 -0.00000 0.00000 -0.00000 -0.00000 0.00073 D104 3.14114 -0.00000 0.00000 -0.00000 -0.00000 3.14114 D105 -3.14003 -0.00000 0.00000 -0.00000 -0.00000 -3.14003 D106 0.00038 0.00000 0.00000 -0.00000 -0.00000 0.00038 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000393 0.000006 NO RMS Displacement 0.000065 0.000004 NO Predicted change in Energy=-2.429172D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230447 5.330086 7.763601 2 9 0 -0.203585 7.355395 1.467823 3 9 0 3.054909 10.102382 4.835534 4 8 0 2.795760 5.892483 5.092405 5 1 0 1.848601 5.713653 5.056496 6 7 0 4.825387 6.250026 1.486283 7 7 0 4.794768 8.246462 2.543000 8 7 0 4.713264 7.233259 3.433529 9 7 0 1.924311 7.702739 8.770838 10 7 0 -0.168180 9.200038 15.905338 11 6 0 4.864253 7.603953 1.395706 12 6 0 4.719684 6.055169 2.783238 13 6 0 4.478086 7.503286 4.826038 14 6 0 2.992695 7.285284 5.184378 15 6 0 2.086289 8.055931 4.170265 16 6 0 1.291247 7.347076 3.270553 17 6 0 0.557303 8.048007 2.330706 18 6 0 0.529576 9.442617 2.312422 19 6 0 1.357688 10.111240 3.179558 20 6 0 2.140980 9.441465 4.067294 21 6 0 2.641612 7.810414 6.510101 22 6 0 2.259327 7.094470 7.629694 23 6 0 1.765570 5.490818 9.380490 24 6 0 1.654989 6.829082 9.751421 25 6 0 1.266456 7.316553 11.080808 26 6 0 1.070383 6.442311 12.152822 27 6 0 0.701158 6.922700 13.394965 28 6 0 0.523251 8.296113 13.582257 29 6 0 0.719793 9.179055 12.516729 30 6 0 1.088588 8.688665 11.278715 31 6 0 0.141662 8.795880 14.864530 32 1 0 4.952230 8.129968 0.460005 33 1 0 4.647809 5.111011 3.294411 34 1 0 1.281020 6.268604 3.235141 35 1 0 -0.185352 9.941228 1.667084 36 1 0 2.660952 8.883480 6.635183 37 1 0 1.585663 4.618593 9.986069 38 1 0 1.211265 5.378252 12.027224 39 1 0 0.551663 6.243764 14.221527 40 1 0 0.581769 10.239946 12.665873 41 1 0 1.242993 9.360588 10.447662 42 1 0 4.763415 8.531841 5.012631 43 1 0 5.075307 6.832119 5.440654 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.047213 0.000000 3 F 5.659339 5.431869 0.000000 4 O 2.787679 4.926843 4.225682 0.000000 5 H 2.760679 4.448073 4.556856 0.964561 0.000000 6 N 6.854540 5.149053 5.403029 4.153473 4.679248 7 N 6.506587 5.189754 3.424509 4.004588 4.627384 8 N 5.341907 5.296633 3.598281 2.868166 3.626226 9 N 2.595713 7.614632 4.745856 4.191339 4.214087 10 N 9.328334 14.554923 11.564734 11.689498 11.572366 11 C 7.256548 5.074442 4.620421 4.568739 5.105758 12 C 5.614807 5.259228 4.833562 3.010017 3.677968 13 C 4.289984 5.763465 2.963245 2.344325 3.189057 14 C 3.325088 4.902438 2.839296 1.409659 1.948160 15 C 4.512547 3.610743 2.359824 2.456461 2.515584 16 C 5.013764 2.341886 3.626484 2.774625 2.483607 17 C 6.301020 1.342844 4.090557 4.157398 3.813999 18 C 7.037132 2.367988 3.630247 5.046518 4.814035 19 C 6.680912 3.600318 2.371265 4.850252 4.806522 20 C 5.529387 4.075037 1.364651 3.751648 3.867891 21 C 2.809332 5.807474 2.868467 2.389997 2.671749 22 C 1.769694 6.640984 4.181843 2.858385 2.949017 23 C 1.690052 8.364479 6.601934 4.428351 4.330528 24 C 2.555302 8.505839 6.069613 4.887228 4.829492 25 C 3.984871 9.724814 7.068440 6.342532 6.261032 26 C 4.674190 10.799349 8.418858 7.288945 7.175961 27 C 6.048752 11.969231 9.429442 8.624454 8.503440 28 C 6.750451 12.172623 9.283160 9.111493 9.006345 29 C 6.299910 11.236400 8.081216 8.380440 8.302909 30 C 4.993989 9.985035 6.883283 7.000250 6.938612 31 C 8.173001 13.478351 10.524957 10.534153 10.421675 32 H 8.281905 5.310188 5.160959 5.578157 6.049695 33 H 5.085793 5.648868 5.461334 2.696955 3.362095 34 H 4.721141 2.551192 4.517277 2.425970 1.986819 35 H 8.016623 2.593563 4.534793 6.083765 5.787700 36 H 3.753035 6.102641 2.208995 3.368145 3.633176 37 H 2.421019 9.124254 7.665418 5.199527 5.056579 38 H 4.384009 10.835675 8.799820 7.132095 7.007835 39 H 6.734830 12.824316 10.452369 9.407456 9.271508 40 H 7.131419 11.590243 8.212767 9.008862 8.943982 41 H 4.942084 9.314016 5.943843 6.566400 6.536939 42 H 4.922905 6.214562 2.327435 3.293059 4.054657 43 H 3.968049 6.627512 3.891375 2.490086 3.436593 6 7 8 9 10 6 N 0.000000 7 N 2.259058 0.000000 8 N 2.184281 1.351394 0.000000 9 N 7.974419 6.879036 6.040326 0.000000 10 N 15.541796 14.286086 13.536718 7.584293 0.000000 11 C 1.357510 1.316787 2.076760 7.940125 15.440281 12 C 1.315764 2.205701 1.345665 6.810283 14.351687 13 C 3.584025 2.421747 1.437812 4.703510 12.133328 14 C 4.255164 3.338894 2.455308 3.765423 11.340035 15 C 4.238833 3.165463 2.849661 4.616953 12.004314 16 C 4.108197 3.689565 3.427785 5.548009 12.853061 17 C 4.707688 4.247418 4.376304 6.592664 13.642732 18 C 5.415638 4.435744 4.862241 6.832540 13.612974 19 C 5.459037 3.961834 4.427998 6.114274 12.849281 20 C 4.904379 3.285437 3.448837 5.019307 12.063572 21 C 5.695826 4.534767 3.753685 2.374246 9.904365 22 C 6.711128 5.799138 4.863010 1.335828 8.877640 23 C 8.500434 7.969999 6.862314 2.299885 7.750571 24 C 8.871259 7.989275 7.030801 1.340654 6.842227 25 C 10.288750 9.284820 8.388582 2.432668 5.374177 26 C 11.309823 10.463016 9.482735 3.708866 4.818762 27 C 12.620557 11.673695 10.743540 4.846351 3.499141 28 C 13.000285 11.836956 11.030981 5.046267 2.586863 29 C 12.128720 10.814362 10.111304 4.202627 3.503085 30 C 10.761150 9.499686 8.763756 2.821335 4.821473 31 C 14.401255 13.182313 12.410041 6.442505 1.158718 32 H 2.145581 2.092183 3.114969 8.855550 16.307113 33 H 2.144345 3.227579 2.127810 6.642722 14.104941 34 H 3.952390 4.091137 3.570744 5.754520 13.085387 35 H 6.226168 5.333016 5.869401 7.741113 14.257543 36 H 6.175033 4.658855 4.145577 2.549081 9.697421 37 H 9.241415 8.880263 7.717134 3.332180 7.687870 38 H 11.177357 10.536539 9.463438 4.063954 5.616821 39 H 13.433212 12.585815 11.605125 5.807131 3.477492 40 H 12.605989 11.144321 10.552042 4.838505 3.483958 41 H 10.139795 8.737280 8.109647 2.454464 5.639451 42 H 4.200672 2.486263 2.045090 4.782472 11.975733 43 H 4.004790 3.236583 2.078591 4.666571 11.941977 11 12 13 14 15 11 C 0.000000 12 C 2.084437 0.000000 13 C 3.453467 2.515639 0.000000 14 C 4.237725 3.203302 1.543477 0.000000 15 C 3.952157 3.586316 2.540896 1.563296 0.000000 16 C 4.043192 3.696035 3.549631 2.561536 1.394291 17 C 4.429585 4.636982 4.679310 3.828357 2.392036 18 C 4.796924 5.408648 5.066557 4.355361 2.792460 19 C 4.665256 5.283162 4.387392 3.831263 2.395131 20 C 4.234388 4.445842 3.129584 2.573404 1.390431 21 C 5.580304 4.613976 2.510585 1.468524 2.417333 22 C 6.775531 5.533682 3.598682 2.560041 3.594718 23 C 8.821788 7.250449 5.670168 4.725812 5.816280 24 C 8.984307 7.651592 5.716977 4.780738 5.730661 25 C 10.335760 9.075546 7.033604 6.144002 6.998172 26 C 11.465532 10.062623 8.149840 7.277713 8.207135 27 C 12.719186 11.380242 9.382366 8.532078 9.396696 28 C 12.955130 11.800452 9.640574 8.811600 9.543918 29 C 11.972245 10.977187 8.722368 7.906695 8.531834 30 C 10.635136 9.606939 7.384502 6.537281 7.205958 31 C 14.322457 13.207096 11.011208 10.203707 10.894788 32 H 1.077018 3.123505 4.436190 5.183914 4.688830 33 H 3.141129 1.076057 2.845640 3.322475 4.000132 34 H 4.243375 3.474791 3.778441 2.786214 2.171969 35 H 5.570908 6.356621 6.137606 5.433726 3.870480 36 H 5.826135 5.203384 2.912031 2.183832 2.662874 37 H 9.667258 7.985400 6.581299 5.669852 6.774179 38 H 11.459810 9.910525 8.188100 7.323579 8.346703 39 H 13.599641 12.175484 10.260527 9.418782 10.327967 40 H 12.341182 11.502224 9.172437 8.397342 8.899936 41 H 9.906422 9.041934 6.746707 5.922035 6.466761 42 H 3.735410 3.332568 1.083584 2.172292 2.846590 43 H 4.123333 2.791411 1.088527 2.146698 3.470711 16 17 18 19 20 16 C 0.000000 17 C 1.383217 0.000000 18 C 2.426819 1.395005 0.000000 19 C 2.766459 2.370252 1.372862 0.000000 20 C 2.396520 2.732306 2.382478 1.360228 0.000000 21 C 3.540175 4.676338 4.974464 4.246737 2.979641 22 C 4.472482 5.646715 6.064586 5.451381 4.267678 23 C 6.403281 7.595958 8.191580 7.743786 6.631636 24 C 6.511703 7.599849 7.964660 7.351893 6.274554 25 C 7.810354 8.809212 9.052499 8.381429 7.380340 26 C 8.930963 9.965716 10.301834 9.698611 8.690044 27 C 10.150469 11.122268 11.366714 10.721584 9.768455 28 C 10.383724 11.254338 11.328005 10.592786 9.719228 29 C 9.443224 10.249914 10.209482 9.405245 8.572140 30 C 8.122290 8.986633 9.015284 8.227544 7.326583 31 C 11.740566 12.562994 12.574743 11.821483 10.999744 32 H 4.681335 4.777198 4.971355 4.923631 4.757697 33 H 4.033244 5.127076 6.056976 5.986683 5.063039 34 H 1.079101 2.123216 3.389755 3.843802 3.391025 35 H 3.388375 2.139210 1.084526 2.167361 3.379733 36 H 3.944283 4.863319 4.851974 3.891945 2.678763 37 H 7.254616 8.451212 9.125316 8.749271 7.655088 38 H 8.975631 10.078578 10.552779 10.035129 8.985241 39 H 11.031233 12.026926 12.331258 11.727409 10.763812 40 H 9.856170 10.565078 10.384238 9.518865 8.775207 41 H 7.454358 8.250940 8.166873 7.307665 6.443758 42 H 4.061336 5.011805 5.103532 4.177755 2.932276 43 H 4.392451 5.618053 6.104442 5.448475 4.159937 21 22 23 24 25 21 C 0.000000 22 C 1.382825 0.000000 23 C 3.793034 2.425033 0.000000 24 C 3.527406 2.222022 1.393115 0.000000 25 C 4.798574 3.597958 2.544309 1.468283 0.000000 26 C 6.015045 4.722033 3.012383 2.501617 1.397126 27 C 7.207964 5.974592 4.393093 3.767489 2.414540 28 C 7.398563 6.315925 5.202680 4.255386 2.787317 29 C 6.453382 5.531615 4.953053 3.747518 2.414461 30 C 5.091452 4.150595 3.779920 2.472142 1.397675 31 C 8.775954 7.728011 6.605695 5.683515 4.215462 32 H 6.484191 7.728416 9.833360 9.944572 11.271558 33 H 4.653200 5.332320 6.744769 7.321319 8.770743 34 H 3.867008 4.577252 6.213296 6.551022 7.915358 35 H 5.998909 7.045084 9.116407 8.856004 9.880024 36 H 1.080504 2.085884 4.455174 3.865676 4.915634 37 H 4.835815 3.483719 1.076972 2.223989 2.929050 38 H 6.196770 4.835506 2.706498 2.735157 2.157721 39 H 8.141767 6.862367 5.047389 4.641312 3.394984 40 H 6.931024 6.170196 5.894857 4.613006 3.395210 41 H 4.456855 3.756217 4.048094 2.657633 2.139977 42 H 2.695352 3.896859 6.108444 5.917586 7.108334 43 H 2.832605 3.576376 5.317495 5.502844 6.823002 26 27 28 29 30 26 C 0.000000 27 C 1.382034 0.000000 28 C 2.404001 1.397495 0.000000 29 C 2.783004 2.421318 1.397700 0.000000 30 C 2.410499 2.783388 2.404165 1.381727 0.000000 31 C 3.708796 2.445702 1.428146 2.448107 3.710288 32 H 12.435389 13.669027 13.850521 12.821025 11.501493 33 H 9.645817 10.994520 11.532416 10.818015 9.445463 34 H 8.921860 10.197358 10.571084 9.743386 8.401952 35 H 11.125197 12.142513 12.049061 10.913982 9.776262 36 H 6.239677 7.306169 7.292229 6.200649 4.906391 37 H 2.878590 4.208542 5.252184 5.286944 4.299245 38 H 1.080668 2.125145 3.377188 3.863581 3.396197 39 H 2.141968 1.080049 2.149792 3.398607 3.863414 40 H 3.863159 3.398522 2.149807 1.080178 2.141855 41 H 3.384333 3.863092 3.387746 2.141899 1.079801 42 H 8.305839 9.452766 9.564154 8.548757 7.265862 43 H 7.825891 9.078130 9.441938 8.634202 7.309148 31 32 33 34 35 31 C 0.000000 32 H 15.201162 0.000000 33 H 12.951883 4.152184 0.000000 34 H 11.955248 4.964256 3.560730 0.000000 35 H 13.251089 5.579646 7.024147 4.254083 0.000000 36 H 8.606779 6.629521 5.416630 4.505782 5.822567 37 H 6.582875 10.696234 7.375466 6.956319 10.033567 38 H 4.568865 12.464643 9.388465 8.837325 11.406305 39 H 2.663615 14.570595 11.724479 11.010597 13.108336 40 H 2.667043 13.135301 11.430789 10.256666 11.029554 41 H 4.586998 10.725024 8.990032 7.847437 8.914924 42 H 10.885322 4.574227 3.829846 4.517608 6.137537 43 H 10.816961 5.148439 2.784120 4.424754 7.181987 36 37 38 39 40 36 H 0.000000 37 H 5.529372 0.000000 38 H 6.592596 2.209880 0.000000 39 H 8.304807 4.652896 2.449316 0.000000 40 H 6.521673 6.307833 4.943703 4.288407 0.000000 41 H 4.095514 4.776715 4.284277 4.943135 2.476075 42 H 2.678932 7.081434 8.471565 10.381614 8.886838 43 H 3.385867 6.143135 7.773510 9.895112 9.165640 41 42 43 41 H 0.000000 42 H 6.528380 0.000000 43 H 6.793373 1.780319 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3366375 0.0584630 0.0557307 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.4824680066 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.4472220267 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-47478.chk" B after Tr= 0.000095 -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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1745. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 2044 1763. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1745. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2125 384. Error on total polarization charges = 0.00602 SCF Done: E(RPW6B95D3) = -1756.79213802 A.U. after 6 cycles NFock= 6 Conv=0.21D-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 -0.000000559 -0.000000256 -0.000000304 2 9 -0.000000898 0.000001261 0.000000555 3 9 0.000000402 -0.000000038 0.000000006 4 8 -0.000000771 -0.000000033 -0.000000270 5 1 -0.000000865 0.000000258 -0.000000113 6 7 -0.000001432 -0.000000498 -0.000000374 7 7 -0.000000474 -0.000000510 -0.000000527 8 7 -0.000000719 -0.000000556 -0.000000261 9 7 0.000000306 0.000000031 0.000000072 10 7 0.000001999 0.000000152 0.000000558 11 6 -0.000000906 -0.000000423 -0.000000455 12 6 -0.000001108 -0.000000622 -0.000000780 13 6 -0.000000497 -0.000000648 -0.000000554 14 6 -0.000000066 -0.000000280 -0.000000149 15 6 -0.000000632 0.000000516 -0.000000221 16 6 -0.000000770 0.000000511 0.000000184 17 6 -0.000000606 0.000000862 0.000000132 18 6 0.000000016 0.000001089 0.000000636 19 6 0.000000115 -0.000000260 0.000000239 20 6 -0.000000062 0.000000438 -0.000000044 21 6 0.000000063 -0.000000098 -0.000000246 22 6 -0.000000122 0.000000006 0.000000025 23 6 -0.000000291 -0.000000015 0.000000222 24 6 0.000000171 -0.000000193 0.000000077 25 6 0.000000624 -0.000000049 0.000000163 26 6 0.000000506 -0.000000021 0.000000110 27 6 0.000000920 -0.000000106 0.000000186 28 6 0.000001308 0.000000132 0.000000410 29 6 0.000001447 0.000000120 0.000000241 30 6 0.000001088 0.000000072 0.000000256 31 6 0.000001732 0.000000105 0.000000450 32 1 -0.000000908 -0.000000458 -0.000000386 33 1 -0.000001394 -0.000000551 -0.000000550 34 1 -0.000001022 0.000000551 0.000000042 35 1 -0.000000047 0.000001028 0.000000637 36 1 0.000000436 -0.000000056 0.000000018 37 1 -0.000000431 -0.000000046 -0.000000079 38 1 0.000000188 -0.000000038 0.000000025 39 1 0.000000808 0.000000013 0.000000210 40 1 0.000001794 0.000000141 0.000000458 41 1 0.000001144 0.000000060 0.000000243 42 1 -0.000000019 -0.000000740 -0.000000349 43 1 -0.000000468 -0.000000850 -0.000000493 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001999 RMS 0.000000605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000576 RMS 0.000000099 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 21 28 DE= 1.77D-11 DEPred=-2.43D-11 R=-7.30D-01 Trust test=-7.30D-01 RLast= 2.12D-04 DXMaxT set to 6.31D-02 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 0 0 1 1 0 -1 1 0 Eigenvalues --- 0.00091 0.00347 0.00567 0.00665 0.01084 Eigenvalues --- 0.01196 0.01485 0.01538 0.01610 0.01839 Eigenvalues --- 0.01874 0.01881 0.01942 0.02078 0.02118 Eigenvalues --- 0.02120 0.02130 0.02182 0.02188 0.02211 Eigenvalues --- 0.02225 0.02227 0.02251 0.02254 0.02259 Eigenvalues --- 0.02300 0.02356 0.02427 0.02507 0.02531 Eigenvalues --- 0.02610 0.03466 0.04249 0.05208 0.05416 Eigenvalues --- 0.05616 0.06149 0.06442 0.07103 0.07447 Eigenvalues --- 0.08103 0.08147 0.09273 0.12712 0.13109 Eigenvalues --- 0.15530 0.15750 0.15839 0.15950 0.15978 Eigenvalues --- 0.16002 0.16005 0.16014 0.16064 0.16134 Eigenvalues --- 0.16217 0.16445 0.19840 0.21578 0.22049 Eigenvalues --- 0.22838 0.23032 0.23317 0.23617 0.23863 Eigenvalues --- 0.23947 0.24280 0.24821 0.24882 0.24954 Eigenvalues --- 0.25073 0.25415 0.25869 0.26177 0.26682 Eigenvalues --- 0.27639 0.30153 0.32635 0.34365 0.34699 Eigenvalues --- 0.34912 0.35441 0.35531 0.35800 0.35870 Eigenvalues --- 0.35892 0.35902 0.35968 0.36063 0.36232 Eigenvalues --- 0.36368 0.36553 0.37028 0.38726 0.40145 Eigenvalues --- 0.40602 0.41147 0.41533 0.42392 0.42976 Eigenvalues --- 0.44023 0.44801 0.45116 0.46079 0.46265 Eigenvalues --- 0.47007 0.47289 0.47464 0.47675 0.49625 Eigenvalues --- 0.49770 0.51425 0.52283 0.52660 0.53989 Eigenvalues --- 0.54271 0.54389 0.55402 0.56110 0.56952 Eigenvalues --- 0.61039 0.67432 1.28813 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-7.75008928D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.49361 0.50639 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003157 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34424 0.00000 0.00000 0.00000 0.00000 3.34424 R2 3.19373 0.00000 0.00000 0.00000 0.00000 3.19374 R3 2.53761 -0.00000 -0.00000 -0.00000 -0.00000 2.53761 R4 2.57882 0.00000 -0.00000 0.00000 -0.00000 2.57882 R5 1.82276 -0.00000 0.00000 -0.00000 -0.00000 1.82276 R6 2.66387 -0.00000 -0.00000 -0.00000 -0.00000 2.66387 R7 2.56532 0.00000 -0.00000 0.00000 0.00000 2.56532 R8 2.48643 -0.00000 -0.00000 -0.00000 -0.00000 2.48643 R9 2.55376 0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48837 -0.00000 -0.00000 -0.00000 -0.00000 2.48837 R11 2.54294 0.00000 0.00000 0.00000 0.00000 2.54294 R12 2.71707 -0.00000 -0.00000 -0.00000 -0.00000 2.71707 R13 2.52435 0.00000 0.00000 -0.00000 -0.00000 2.52435 R14 2.53347 0.00000 0.00000 0.00000 0.00000 2.53347 R15 2.18966 0.00000 0.00000 0.00000 0.00000 2.18966 R16 2.03527 -0.00000 -0.00000 -0.00000 -0.00000 2.03527 R17 2.03345 0.00000 0.00000 -0.00000 0.00000 2.03345 R18 2.91675 -0.00000 -0.00000 -0.00000 -0.00000 2.91675 R19 2.04768 -0.00000 0.00000 -0.00000 -0.00000 2.04768 R20 2.05702 0.00000 0.00000 -0.00000 0.00000 2.05702 R21 2.95420 0.00000 0.00000 0.00000 0.00000 2.95420 R22 2.77511 0.00000 0.00000 -0.00000 -0.00000 2.77511 R23 2.63483 -0.00000 0.00000 0.00000 0.00000 2.63483 R24 2.62753 -0.00000 0.00000 0.00000 0.00000 2.62753 R25 2.61390 -0.00000 -0.00000 -0.00000 -0.00000 2.61390 R26 2.03921 -0.00000 -0.00000 -0.00000 -0.00000 2.03921 R27 2.63618 -0.00000 -0.00000 0.00000 0.00000 2.63618 R28 2.59433 -0.00000 -0.00000 -0.00000 -0.00000 2.59433 R29 2.04946 -0.00000 -0.00000 -0.00000 -0.00000 2.04946 R30 2.57046 -0.00000 -0.00000 0.00000 -0.00000 2.57046 R31 2.61316 0.00000 0.00000 0.00000 0.00000 2.61316 R32 2.04186 0.00000 0.00000 -0.00000 0.00000 2.04186 R33 2.63261 -0.00000 -0.00000 -0.00000 -0.00000 2.63261 R34 2.03518 0.00000 0.00000 -0.00000 0.00000 2.03518 R35 2.77465 0.00000 -0.00000 0.00000 0.00000 2.77465 R36 2.64018 0.00000 -0.00000 0.00000 -0.00000 2.64018 R37 2.64122 0.00000 -0.00000 0.00000 -0.00000 2.64122 R38 2.61167 0.00000 0.00000 -0.00000 0.00000 2.61167 R39 2.04217 -0.00000 0.00000 -0.00000 0.00000 2.04217 R40 2.64088 0.00000 0.00000 0.00000 0.00000 2.64088 R41 2.04100 0.00000 0.00000 -0.00000 0.00000 2.04100 R42 2.64127 0.00000 0.00000 0.00000 0.00000 2.64127 R43 2.69881 0.00000 0.00000 -0.00000 0.00000 2.69881 R44 2.61109 0.00000 0.00000 -0.00000 0.00000 2.61109 R45 2.04124 0.00000 0.00000 -0.00000 0.00000 2.04124 R46 2.04053 0.00000 0.00000 -0.00000 0.00000 2.04053 A1 1.55286 0.00000 0.00000 0.00000 0.00000 1.55286 A2 1.89948 -0.00000 -0.00000 0.00000 0.00000 1.89948 A3 1.78828 0.00000 0.00000 0.00000 0.00000 1.78828 A4 1.78391 -0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000189 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-1.765616D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230430 5.330083 7.763598 2 9 0 -0.203592 7.355420 1.467833 3 9 0 3.054934 10.102379 4.835537 4 8 0 2.795756 5.892480 5.092402 5 1 0 1.848596 5.713657 5.056492 6 7 0 4.825376 6.250017 1.486278 7 7 0 4.794775 8.246451 2.542998 8 7 0 4.713265 7.233247 3.433525 9 7 0 1.924312 7.702738 8.770837 10 7 0 -0.168185 9.200039 15.905336 11 6 0 4.864252 7.603944 1.395703 12 6 0 4.719675 6.055158 2.783232 13 6 0 4.478092 7.503273 4.826035 14 6 0 2.992700 7.285280 5.184378 15 6 0 2.086296 8.055936 4.170269 16 6 0 1.291246 7.347088 3.270558 17 6 0 0.557305 8.048025 2.330714 18 6 0 0.529587 9.442636 2.312433 19 6 0 1.357707 10.111251 3.179567 20 6 0 2.140997 9.441469 4.067300 21 6 0 2.641621 7.810410 6.510102 22 6 0 2.259325 7.094468 7.629693 23 6 0 1.765553 5.490817 9.380487 24 6 0 1.654983 6.829082 9.751419 25 6 0 1.266452 7.316554 11.080806 26 6 0 1.070434 6.442316 12.152835 27 6 0 0.701208 6.922705 13.394977 28 6 0 0.523247 8.296113 13.582255 29 6 0 0.719735 9.179050 12.516713 30 6 0 1.088531 8.688661 11.278699 31 6 0 0.141658 8.795880 14.864528 32 1 0 4.952231 8.129960 0.460003 33 1 0 4.647794 5.110999 3.294404 34 1 0 1.281012 6.268616 3.235145 35 1 0 -0.185340 9.941253 1.667099 36 1 0 2.660972 8.883476 6.635186 37 1 0 1.585634 4.618594 9.986065 38 1 0 1.211363 5.378262 12.027248 39 1 0 0.551757 6.243774 14.221551 40 1 0 0.581670 10.239937 12.665846 41 1 0 1.242896 9.360580 10.447635 42 1 0 4.763428 8.531825 5.012630 43 1 0 5.075309 6.832100 5.440649 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.047205 0.000000 3 F 5.659342 5.431869 0.000000 4 O 2.787682 4.926843 4.225683 0.000000 5 H 2.760679 4.448070 4.556858 0.964561 0.000000 6 N 6.854544 5.149056 5.403027 4.153471 4.679244 7 N 6.506591 5.189758 3.424508 4.004587 4.627382 8 N 5.341912 5.296636 3.598280 2.868164 3.626224 9 N 2.595714 7.614622 4.745858 4.191340 4.214088 10 N 9.328333 14.554908 11.564737 11.689500 11.572367 11 C 7.256552 5.074446 4.620419 4.568738 5.105755 12 C 5.614812 5.259231 4.833562 3.010015 3.677964 13 C 4.289989 5.763466 2.963245 2.344324 3.189056 14 C 3.325090 4.902439 2.839298 1.409658 1.948160 15 C 4.512545 3.610743 2.359825 2.456462 2.515584 16 C 5.013759 2.341886 3.626484 2.774625 2.483605 17 C 6.301014 1.342844 4.090557 4.157398 3.813997 18 C 7.037127 2.367988 3.630247 5.046519 4.814034 19 C 6.680909 3.600318 2.371265 4.850252 4.806521 20 C 5.529386 4.075037 1.364651 3.751648 3.867891 21 C 2.809333 5.807471 2.868469 2.389997 2.671749 22 C 1.769695 6.640977 4.181845 2.858387 2.949017 23 C 1.690052 8.364470 6.601937 4.428355 4.330530 24 C 2.555302 8.505829 6.069615 4.887231 4.829493 25 C 3.984870 9.724803 7.068442 6.342534 6.261033 26 C 4.674190 10.799359 8.418857 7.288948 7.175972 27 C 6.048752 11.969239 9.429441 8.624457 8.503449 28 C 6.750450 12.172609 9.283162 9.111496 9.006346 29 C 6.299909 11.236365 8.081222 8.380441 8.302902 30 C 4.993988 9.984999 6.883289 7.000251 6.938603 31 C 8.173000 13.478337 10.524960 10.534155 10.421676 32 H 8.281908 5.310192 5.160956 5.578155 6.049692 33 H 5.085798 5.648870 5.461334 2.696953 3.362092 34 H 4.721136 2.551192 4.517277 2.425970 1.986816 35 H 8.016616 2.593563 4.534792 6.083765 5.787698 36 H 3.753036 6.102640 2.208997 3.368145 3.633178 37 H 2.421020 9.124243 7.665421 5.199531 5.056580 38 H 4.384009 10.835705 8.799815 7.132098 7.007853 39 H 6.734830 12.824337 10.452367 9.407459 9.271522 40 H 7.131417 11.590192 8.212776 9.008863 8.943969 41 H 4.942083 9.313959 5.943853 6.566400 6.536922 42 H 4.922911 6.214564 2.327435 3.293059 4.054656 43 H 3.968058 6.627513 3.891375 2.490085 3.436592 6 7 8 9 10 6 N 0.000000 7 N 2.259058 0.000000 8 N 2.184281 1.351394 0.000000 9 N 7.974420 6.879038 6.040329 0.000000 10 N 15.541799 14.286090 13.536723 7.584294 0.000000 11 C 1.357510 1.316787 2.076760 7.940127 15.440284 12 C 1.315764 2.205701 1.345665 6.810285 14.351691 13 C 3.584025 2.421748 1.437812 4.703514 12.133334 14 C 4.255163 3.338894 2.455308 3.765424 11.340037 15 C 4.238834 3.165465 2.849662 4.616949 12.004310 16 C 4.108199 3.689568 3.427788 5.548002 12.853053 17 C 4.707689 4.247422 4.376307 6.592656 13.642720 18 C 5.415639 4.435746 4.862243 6.832532 13.612962 19 C 5.459037 3.961835 4.427998 6.114269 12.849274 20 C 4.904379 3.285438 3.448837 5.019303 12.063569 21 C 5.695825 4.534768 3.753685 2.374247 9.904367 22 C 6.711130 5.799141 4.863014 1.335828 8.877640 23 C 8.500438 7.970004 6.862319 2.299885 7.750569 24 C 8.871261 7.989278 7.030805 1.340654 6.842227 25 C 10.288752 9.284823 8.388585 2.432668 5.374177 26 C 11.309819 10.463010 9.482729 3.708865 4.818763 27 C 12.620555 11.673691 10.743536 4.846350 3.499141 28 C 13.000288 11.836960 11.030986 5.046268 2.586864 29 C 12.128727 10.814374 10.111317 4.202629 3.503085 30 C 10.761158 9.499698 8.763771 2.821338 4.821474 31 C 14.401258 13.182317 12.410046 6.442506 1.158718 32 H 2.145581 2.092183 3.114969 8.855550 16.307116 33 H 2.144345 3.227579 2.127810 6.642725 14.104946 34 H 3.952392 4.091140 3.570746 5.754514 13.085379 35 H 6.226170 5.333020 5.869403 7.741104 14.257527 36 H 6.175031 4.658854 4.145575 2.549081 9.697423 37 H 9.241421 8.880269 7.717141 3.332180 7.687866 38 H 11.177348 10.536525 9.463422 4.063951 5.616822 39 H 13.433206 12.585806 11.605115 5.807130 3.477492 40 H 12.606001 11.144339 10.552062 4.838508 3.483958 41 H 10.139808 8.737301 8.109670 2.454469 5.639452 42 H 4.200672 2.486263 2.045090 4.782477 11.975740 43 H 4.004790 3.236583 2.078591 4.666578 11.941986 11 12 13 14 15 11 C 0.000000 12 C 2.084437 0.000000 13 C 3.453467 2.515639 0.000000 14 C 4.237725 3.203302 1.543476 0.000000 15 C 3.952158 3.586317 2.540897 1.563297 0.000000 16 C 4.043195 3.696038 3.549632 2.561537 1.394291 17 C 4.429587 4.636984 4.679311 3.828358 2.392036 18 C 4.796926 5.408650 5.066558 4.355362 2.792459 19 C 4.665256 5.283162 4.387392 3.831264 2.395130 20 C 4.234388 4.445842 3.129584 2.573405 1.390431 21 C 5.580304 4.613976 2.510586 1.468524 2.417331 22 C 6.775532 5.533685 3.598686 2.560042 3.594715 23 C 8.821792 7.250454 5.670174 4.725814 5.816278 24 C 8.984309 7.651596 5.716982 4.780739 5.730658 25 C 10.335762 9.075550 7.033609 6.144004 6.998169 26 C 11.465528 10.062619 8.149832 7.277712 8.207138 27 C 12.719183 11.380239 9.382360 8.532077 9.396698 28 C 12.955133 11.800457 9.640580 8.811602 9.543914 29 C 11.972253 10.977198 8.722385 7.906698 8.531823 30 C 10.635144 9.606951 7.384520 6.537285 7.205946 31 C 14.322460 13.207101 11.011214 10.203709 10.894784 32 H 1.077018 3.123504 4.436190 5.183914 4.688831 33 H 3.141129 1.076057 2.845640 3.322474 4.000133 34 H 4.243378 3.474794 3.778443 2.786215 2.171969 35 H 5.570911 6.356623 6.137608 5.433727 3.870479 36 H 5.826133 5.203382 2.912029 2.183831 2.662873 37 H 9.667263 7.985407 6.581306 5.669854 6.774177 38 H 11.459800 9.910513 8.188080 7.323575 8.346710 39 H 13.599634 12.175477 10.260514 9.418781 10.327972 40 H 12.341195 11.502240 9.172463 8.397347 8.899921 41 H 9.906436 9.041951 6.746738 5.922041 6.466742 42 H 3.735411 3.332568 1.083584 2.172291 2.846591 43 H 4.123334 2.791412 1.088527 2.146697 3.470712 16 17 18 19 20 16 C 0.000000 17 C 1.383217 0.000000 18 C 2.426819 1.395005 0.000000 19 C 2.766459 2.370252 1.372862 0.000000 20 C 2.396520 2.732306 2.382478 1.360228 0.000000 21 C 3.540173 4.676336 4.974462 4.246736 2.979641 22 C 4.472477 5.646709 6.064580 5.451377 4.267676 23 C 6.403275 7.595951 8.191573 7.743782 6.631634 24 C 6.511696 7.599841 7.964652 7.351887 6.274551 25 C 7.810347 8.809203 9.052489 8.381423 7.380337 26 C 8.930969 9.965724 10.301842 9.698616 8.690046 27 C 10.150473 11.122274 11.366719 10.721587 9.768456 28 C 10.383716 11.254327 11.327994 10.592779 9.719225 29 C 9.443203 10.249886 10.209454 9.405227 8.572131 30 C 8.122267 8.986604 9.015255 8.227525 7.326574 31 C 11.740558 12.562983 12.574732 11.821476 10.999740 32 H 4.681337 4.777201 4.971357 4.923631 4.757697 33 H 4.033246 5.127077 6.056977 5.986683 5.063040 34 H 1.079101 2.123215 3.389754 3.843802 3.391026 35 H 3.388375 2.139210 1.084526 2.167361 3.379733 36 H 3.944282 4.863319 4.851974 3.891945 2.678763 37 H 7.254610 8.451204 9.125308 8.749265 7.655086 38 H 8.975649 10.078601 10.552800 10.035141 8.985246 39 H 11.031245 12.026942 12.331273 11.727418 10.763817 40 H 9.856140 10.565037 10.384198 9.518838 8.775195 41 H 7.454322 8.250893 8.166826 7.307633 6.443742 42 H 4.061338 5.011807 5.103533 4.177756 2.932277 43 H 4.392453 5.618054 6.104443 5.448476 4.159938 21 22 23 24 25 21 C 0.000000 22 C 1.382826 0.000000 23 C 3.793035 2.425034 0.000000 24 C 3.527406 2.222022 1.393115 0.000000 25 C 4.798575 3.597958 2.544308 1.468283 0.000000 26 C 6.015043 4.722031 3.012384 2.501617 1.397126 27 C 7.207963 5.974591 4.393093 3.767489 2.414540 28 C 7.398565 6.315926 5.202679 4.255386 2.787317 29 C 6.453386 5.531617 4.953051 3.747518 2.414461 30 C 5.091456 4.150597 3.779917 2.472142 1.397675 31 C 8.775956 7.728012 6.605694 5.683514 4.215462 32 H 6.484191 7.728417 9.833363 9.944573 11.271560 33 H 4.653200 5.332323 6.744775 7.321323 8.770748 34 H 3.867006 4.577246 6.213291 6.551015 7.915352 35 H 5.998907 7.045076 9.116399 8.855994 9.880012 36 H 1.080504 2.085884 4.455175 3.865676 4.915635 37 H 4.835816 3.483720 1.076972 2.223989 2.929048 38 H 6.196764 4.835502 2.706500 2.735156 2.157721 39 H 8.141764 6.862365 5.047390 4.641311 3.394984 40 H 6.931030 6.170198 5.894854 4.613006 3.395210 41 H 4.456863 3.756220 4.048091 2.657633 2.139977 42 H 2.695353 3.896863 6.108449 5.917591 7.108339 43 H 2.832607 3.576383 5.317504 5.502851 6.823010 26 27 28 29 30 26 C 0.000000 27 C 1.382035 0.000000 28 C 2.404001 1.397495 0.000000 29 C 2.783004 2.421319 1.397700 0.000000 30 C 2.410499 2.783389 2.404165 1.381727 0.000000 31 C 3.708796 2.445702 1.428146 2.448107 3.710288 32 H 12.435385 13.669024 13.850523 12.821032 11.501500 33 H 9.645814 10.994517 11.532421 10.818026 9.445475 34 H 8.921867 10.197363 10.571076 9.743365 8.401930 35 H 11.125205 12.142518 12.049047 10.913947 9.776226 36 H 6.239673 7.306167 7.292231 6.200655 4.906398 37 H 2.878591 4.208542 5.252180 5.286939 4.299239 38 H 1.080668 2.125146 3.377189 3.863581 3.396197 39 H 2.141969 1.080049 2.149792 3.398608 3.863415 40 H 3.863159 3.398522 2.149807 1.080178 2.141855 41 H 3.384334 3.863093 3.387746 2.141899 1.079801 42 H 8.305828 9.452758 9.564160 8.548778 7.265885 43 H 7.825880 9.078122 9.441946 8.634227 7.309175 31 32 33 34 35 31 C 0.000000 32 H 15.201165 0.000000 33 H 12.951888 4.152184 0.000000 34 H 11.955240 4.964258 3.560732 0.000000 35 H 13.251074 5.579650 7.024148 4.254082 0.000000 36 H 8.606782 6.629520 5.416629 4.505781 5.822566 37 H 6.582871 10.696239 7.375474 6.956313 10.033556 38 H 4.568866 12.464634 9.388454 8.837345 11.406330 39 H 2.663615 14.570589 11.724472 11.010610 13.108353 40 H 2.667043 13.135311 11.430805 10.256637 11.029504 41 H 4.586999 10.725035 8.990050 7.847401 8.914867 42 H 10.885329 4.574227 3.829846 4.517609 6.137539 43 H 10.816970 5.148439 2.784120 4.424755 7.181988 36 37 38 39 40 36 H 0.000000 37 H 5.529372 0.000000 38 H 6.592588 2.209888 0.000000 39 H 8.304802 4.652897 2.449317 0.000000 40 H 6.521683 6.307826 4.943703 4.288407 0.000000 41 H 4.095526 4.776709 4.284276 4.943135 2.476075 42 H 2.678930 7.081441 8.471540 10.381597 8.886870 43 H 3.385866 6.143146 7.773481 9.895094 9.165676 41 42 43 41 H 0.000000 42 H 6.528420 0.000000 43 H 6.793417 1.780319 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3366373 0.0584631 0.0557307 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.4823740607 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.4471280850 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-47478.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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 608. Iteration 1 A*A^-1 deviation from orthogonality is 2.91D-15 for 3306 2645. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1741. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3215 1114. Error on total polarization charges = 0.00602 SCF Done: E(RPW6B95D3) = -1756.79213802 A.U. after 5 cycles NFock= 5 Conv=0.50D-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 -0.000000563 -0.000000143 -0.000000189 2 9 -0.000000959 0.000001156 0.000000421 3 9 0.000000427 -0.000000153 0.000000009 4 8 -0.000000809 -0.000000097 -0.000000219 5 1 -0.000000938 0.000000233 -0.000000076 6 7 -0.000001337 -0.000000493 -0.000000502 7 7 -0.000000530 -0.000000517 -0.000000457 8 7 -0.000000679 -0.000000573 -0.000000394 9 7 0.000000320 0.000000008 0.000000129 10 7 0.000002017 0.000000141 0.000000531 11 6 -0.000000920 -0.000000447 -0.000000428 12 6 -0.000001199 -0.000000562 -0.000000614 13 6 -0.000000412 -0.000000590 -0.000000444 14 6 -0.000000377 -0.000000177 -0.000000185 15 6 -0.000000340 0.000000337 -0.000000033 16 6 -0.000000693 0.000000495 0.000000120 17 6 -0.000000656 0.000000924 0.000000254 18 6 -0.000000108 0.000000937 0.000000502 19 6 0.000000155 0.000000110 0.000000289 20 6 0.000000065 0.000000348 0.000000079 21 6 0.000000058 -0.000000153 -0.000000144 22 6 -0.000000051 -0.000000094 -0.000000020 23 6 -0.000000261 -0.000000012 -0.000000042 24 6 0.000000222 -0.000000089 0.000000090 25 6 0.000000619 -0.000000015 0.000000120 26 6 0.000000525 0.000000005 0.000000051 27 6 0.000000885 -0.000000029 0.000000191 28 6 0.000001348 0.000000064 0.000000320 29 6 0.000001457 0.000000120 0.000000309 30 6 0.000001096 0.000000003 0.000000240 31 6 0.000001706 0.000000123 0.000000475 32 1 -0.000000910 -0.000000455 -0.000000424 33 1 -0.000001394 -0.000000552 -0.000000568 34 1 -0.000001037 0.000000514 0.000000063 35 1 -0.000000097 0.000001070 0.000000573 36 1 0.000000360 -0.000000061 0.000000017 37 1 -0.000000426 -0.000000030 -0.000000106 38 1 0.000000159 -0.000000047 0.000000016 39 1 0.000000797 0.000000008 0.000000201 40 1 0.000001807 0.000000134 0.000000457 41 1 0.000001159 0.000000068 0.000000264 42 1 -0.000000019 -0.000000667 -0.000000365 43 1 -0.000000469 -0.000000842 -0.000000511 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002017 RMS 0.000000595 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000238 RMS 0.000000036 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= -8.19D-12 DEPred=-1.77D-11 R= 4.64D-01 Trust test= 4.64D-01 RLast= 1.11D-04 DXMaxT set to 6.31D-02 ITU= 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 0 0 1 1 0 -1 1 0 Eigenvalues --- 0.00082 0.00366 0.00559 0.00672 0.01107 Eigenvalues --- 0.01196 0.01494 0.01528 0.01611 0.01839 Eigenvalues --- 0.01870 0.01876 0.01956 0.02080 0.02117 Eigenvalues --- 0.02120 0.02129 0.02182 0.02188 0.02211 Eigenvalues --- 0.02225 0.02227 0.02252 0.02254 0.02259 Eigenvalues --- 0.02301 0.02356 0.02425 0.02506 0.02530 Eigenvalues --- 0.02613 0.03456 0.04276 0.05218 0.05412 Eigenvalues --- 0.05620 0.06203 0.06428 0.07181 0.07457 Eigenvalues --- 0.08115 0.08157 0.09277 0.12718 0.13106 Eigenvalues --- 0.15579 0.15741 0.15850 0.15939 0.15978 Eigenvalues --- 0.16001 0.16005 0.16014 0.16057 0.16133 Eigenvalues --- 0.16213 0.16431 0.19904 0.21615 0.22052 Eigenvalues --- 0.22854 0.23033 0.23299 0.23613 0.23818 Eigenvalues --- 0.23932 0.24268 0.24806 0.24887 0.24946 Eigenvalues --- 0.25071 0.25420 0.25862 0.26170 0.26471 Eigenvalues --- 0.27617 0.30223 0.32624 0.34249 0.34691 Eigenvalues --- 0.34910 0.35438 0.35527 0.35799 0.35869 Eigenvalues --- 0.35883 0.35909 0.35964 0.36064 0.36232 Eigenvalues --- 0.36357 0.36534 0.36959 0.38753 0.40217 Eigenvalues --- 0.40546 0.41103 0.41504 0.42394 0.42976 Eigenvalues --- 0.44021 0.44663 0.45093 0.46031 0.46230 Eigenvalues --- 0.47025 0.47274 0.47453 0.47565 0.49618 Eigenvalues --- 0.49844 0.51395 0.52287 0.52674 0.54022 Eigenvalues --- 0.54263 0.54328 0.55081 0.56016 0.56938 Eigenvalues --- 0.61050 0.67292 1.28795 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-8.65663257D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.17787252D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000687 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34424 0.00000 0.00000 0.00000 0.00000 3.34424 R2 3.19374 0.00000 0.00000 0.00000 0.00000 3.19374 R3 2.53761 -0.00000 0.00000 -0.00000 -0.00000 2.53761 R4 2.57882 -0.00000 0.00000 -0.00000 -0.00000 2.57882 R5 1.82276 0.00000 0.00000 0.00000 0.00000 1.82276 R6 2.66387 0.00000 0.00000 0.00000 0.00000 2.66387 R7 2.56532 0.00000 0.00000 0.00000 0.00000 2.56532 R8 2.48643 -0.00000 0.00000 -0.00000 -0.00000 2.48643 R9 2.55376 0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48837 -0.00000 0.00000 -0.00000 -0.00000 2.48837 R11 2.54294 0.00000 0.00000 0.00000 0.00000 2.54294 R12 2.71707 -0.00000 0.00000 -0.00000 -0.00000 2.71707 R13 2.52435 0.00000 0.00000 0.00000 0.00000 2.52435 R14 2.53347 0.00000 0.00000 0.00000 0.00000 2.53347 R15 2.18966 0.00000 0.00000 0.00000 0.00000 2.18966 R16 2.03527 -0.00000 0.00000 -0.00000 -0.00000 2.03527 R17 2.03345 0.00000 0.00000 0.00000 0.00000 2.03345 R18 2.91675 -0.00000 0.00000 0.00000 0.00000 2.91675 R19 2.04768 0.00000 0.00000 0.00000 0.00000 2.04768 R20 2.05702 0.00000 0.00000 0.00000 0.00000 2.05702 R21 2.95420 0.00000 0.00000 0.00000 0.00000 2.95420 R22 2.77511 0.00000 0.00000 0.00000 0.00000 2.77511 R23 2.63483 0.00000 0.00000 -0.00000 -0.00000 2.63483 R24 2.62753 -0.00000 0.00000 -0.00000 -0.00000 2.62753 R25 2.61390 0.00000 0.00000 0.00000 0.00000 2.61390 R26 2.03921 0.00000 0.00000 0.00000 0.00000 2.03921 R27 2.63618 -0.00000 0.00000 -0.00000 -0.00000 2.63618 R28 2.59433 -0.00000 0.00000 -0.00000 -0.00000 2.59433 R29 2.04946 -0.00000 0.00000 -0.00000 -0.00000 2.04946 R30 2.57046 -0.00000 0.00000 -0.00000 -0.00000 2.57046 R31 2.61316 0.00000 0.00000 0.00000 0.00000 2.61316 R32 2.04186 0.00000 0.00000 0.00000 0.00000 2.04186 R33 2.63261 -0.00000 0.00000 -0.00000 -0.00000 2.63261 R34 2.03518 0.00000 0.00000 -0.00000 -0.00000 2.03518 R35 2.77465 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0.00000 0.00000 0.00000 0.00000 1.95894 A9 2.01197 0.00000 0.00000 -0.00000 -0.00000 2.01197 A10 2.15007 -0.00000 0.00000 -0.00000 -0.00000 2.15007 A11 2.12112 -0.00000 0.00000 0.00000 0.00000 2.12112 A12 1.92524 -0.00000 0.00000 -0.00000 -0.00000 1.92524 A13 2.21875 0.00000 0.00000 0.00000 0.00000 2.21875 A14 2.13919 -0.00000 0.00000 -0.00000 -0.00000 2.13919 A15 1.93450 0.00000 0.00000 0.00000 0.00000 1.93450 A16 1.87756 0.00000 0.00000 -0.00000 -0.00000 1.87756 A17 1.91910 0.00000 0.00000 0.00000 0.00000 1.91910 A18 1.92570 -0.00000 0.00000 -0.00000 -0.00000 1.92570 A19 1.88581 -0.00000 0.00000 -0.00000 -0.00000 1.88581 A20 1.92151 0.00000 0.00000 0.00000 0.00000 1.92151 A21 1.83263 0.00000 0.00000 -0.00000 -0.00000 1.83263 A22 1.94308 -0.00000 0.00000 -0.00000 -0.00000 1.94308 A23 1.95931 -0.00000 0.00000 -0.00000 -0.00000 1.95931 A24 1.91533 -0.00000 0.00000 -0.00000 -0.00000 1.91532 A25 1.97051 -0.00000 0.00000 -0.00000 -0.00000 1.97051 A26 1.84494 0.00000 0.00000 0.00000 0.00000 1.84494 A27 2.09276 0.00000 0.00000 -0.00000 -0.00000 2.09276 A28 2.11351 0.00000 0.00000 -0.00000 -0.00000 2.11351 A29 2.07288 -0.00000 0.00000 0.00000 0.00000 2.07288 A30 2.07531 -0.00000 0.00000 0.00000 0.00000 2.07531 A31 2.13493 0.00000 0.00000 -0.00000 -0.00000 2.13493 A32 2.07045 0.00000 0.00000 0.00000 0.00000 2.07045 A33 2.06678 0.00000 0.00000 0.00000 0.00000 2.06678 A34 2.08972 0.00000 0.00000 0.00000 0.00000 2.08972 A35 2.12474 -0.00000 0.00000 -0.00000 -0.00000 2.12474 A36 2.05626 -0.00000 0.00000 -0.00000 -0.00000 2.05626 A37 2.07205 0.00000 0.00000 0.00000 0.00000 2.07205 A38 2.15264 0.00000 0.00000 0.00000 0.00000 2.15264 A39 2.11737 0.00000 0.00000 0.00000 0.00000 2.11738 A40 2.05698 0.00000 0.00000 0.00000 0.00000 2.05698 A41 2.11133 0.00000 0.00000 0.00000 0.00000 2.11133 A42 2.11337 -0.00000 0.00000 -0.00000 -0.00000 2.11337 A43 2.22921 0.00000 0.00000 0.00000 0.00000 2.22921 A44 2.04357 -0.00000 0.00000 0.00000 0.00000 2.04357 A45 2.01020 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.09527 A65 2.09238 0.00000 0.00000 0.00000 0.00000 2.09238 A66 2.09554 0.00000 0.00000 0.00000 0.00000 2.09554 A67 2.09022 -0.00000 0.00000 -0.00000 -0.00000 2.09022 A68 2.09117 -0.00000 0.00000 -0.00000 -0.00000 2.09117 A69 2.10179 0.00000 0.00000 0.00000 0.00000 2.10179 A70 2.10512 0.00000 0.00000 0.00000 0.00000 2.10512 A71 2.07568 -0.00000 0.00000 -0.00000 -0.00000 2.07568 A72 2.10239 -0.00000 0.00000 -0.00000 -0.00000 2.10239 A73 3.14039 -0.00000 0.00000 0.00000 0.00000 3.14039 A74 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D1 -0.00331 0.00000 0.00000 -0.00000 -0.00000 -0.00331 D2 3.08612 -0.00000 0.00000 -0.00000 -0.00000 3.08612 D3 -0.00231 -0.00000 0.00000 0.00000 0.00000 -0.00231 D4 3.13036 0.00000 0.00000 0.00000 0.00000 3.13036 D5 -2.86311 0.00000 0.00000 -0.00000 -0.00000 -2.86312 D6 -0.79163 -0.00000 0.00000 -0.00000 -0.00000 -0.79163 D7 1.27285 0.00000 0.00000 -0.00000 -0.00000 1.27285 D8 0.00408 -0.00000 0.00000 0.00000 0.00000 0.00408 D9 3.13865 -0.00000 0.00000 -0.00000 -0.00000 3.13865 D10 -0.01312 -0.00000 0.00000 -0.00000 -0.00000 -0.01312 D11 3.13016 0.00000 0.00000 0.00000 0.00000 3.13016 D12 -0.01427 -0.00000 0.00000 -0.00000 -0.00000 -0.01427 D13 -3.02741 -0.00000 0.00000 0.00000 0.00000 -3.02741 D14 0.00631 0.00000 0.00000 0.00000 0.00000 0.00631 D15 -3.12838 0.00000 0.00000 0.00000 0.00000 -3.12838 D16 0.01816 0.00000 0.00000 0.00000 0.00000 0.01816 D17 -3.12503 0.00000 0.00000 -0.00000 -0.00000 -3.12503 D18 3.01664 0.00000 0.00000 -0.00000 -0.00000 3.01664 D19 -0.12655 -0.00000 0.00000 -0.00000 -0.00000 -0.12655 D20 1.74106 0.00000 0.00000 0.00000 0.00000 1.74106 D21 -0.36561 0.00000 0.00000 0.00000 0.00000 -0.36561 D22 -2.45820 -0.00000 0.00000 0.00000 0.00000 -2.45820 D23 -1.24411 0.00000 0.00000 0.00000 0.00000 -1.24411 D24 2.93240 0.00000 0.00000 0.00000 0.00000 2.93240 D25 0.83981 0.00000 0.00000 0.00000 0.00000 0.83981 D26 0.00822 0.00000 0.00000 0.00000 0.00000 0.00822 D27 -3.08352 0.00000 0.00000 0.00000 0.00000 -3.08352 D28 -0.01022 -0.00000 0.00000 -0.00000 -0.00000 -0.01022 D29 -3.14069 -0.00000 0.00000 -0.00000 -0.00000 -3.14069 D30 1.21083 -0.00000 0.00000 -0.00000 -0.00000 1.21083 D31 -0.87924 0.00000 0.00000 -0.00000 -0.00000 -0.87924 D32 -2.93236 -0.00000 0.00000 -0.00000 -0.00000 -2.93236 D33 -2.99446 0.00000 0.00000 -0.00000 -0.00000 -2.99446 D34 1.19865 0.00000 0.00000 -0.00000 -0.00000 1.19865 D35 -0.85447 -0.00000 0.00000 -0.00000 -0.00000 -0.85447 D36 -0.89297 -0.00000 0.00000 -0.00000 -0.00000 -0.89297 D37 -2.98304 0.00000 0.00000 -0.00000 -0.00000 -2.98304 D38 1.24702 -0.00000 0.00000 -0.00000 -0.00000 1.24702 D39 -0.07081 -0.00000 0.00000 -0.00000 -0.00000 -0.07081 D40 -3.11477 0.00000 0.00000 -0.00000 -0.00000 -3.11477 D41 1.95042 0.00000 0.00000 -0.00000 -0.00000 1.95042 D42 -1.09354 0.00000 0.00000 -0.00000 -0.00000 -1.09354 D43 -2.20288 -0.00000 0.00000 -0.00000 -0.00000 -2.20289 D44 1.03634 -0.00000 0.00000 -0.00000 -0.00000 1.03634 D45 0.08882 0.00000 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-3.10264 D64 0.10829 -0.00000 0.00000 -0.00000 -0.00000 0.10828 D65 0.10687 -0.00000 0.00000 -0.00000 -0.00000 0.10687 D66 -2.96538 -0.00000 0.00000 -0.00000 -0.00000 -2.96539 D67 -0.04617 -0.00000 0.00000 0.00000 0.00000 -0.04617 D68 3.02264 0.00000 0.00000 0.00000 0.00000 3.02264 D69 3.03001 -0.00000 0.00000 0.00000 0.00000 3.03001 D70 -0.05150 0.00000 0.00000 0.00000 0.00000 -0.05150 D71 0.09394 -0.00000 0.00000 -0.00000 -0.00000 0.09394 D72 -3.10422 -0.00000 0.00000 -0.00000 -0.00000 -3.10423 D73 -3.07043 0.00000 0.00000 -0.00000 -0.00000 -3.07043 D74 0.01459 -0.00000 0.00000 -0.00000 -0.00000 0.01459 D75 0.00762 0.00000 0.00000 -0.00000 -0.00000 0.00762 D76 3.13738 0.00000 0.00000 0.00000 0.00000 3.13738 D77 -3.12421 -0.00000 0.00000 -0.00000 -0.00000 -3.12422 D78 0.00554 0.00000 0.00000 -0.00000 -0.00000 0.00554 D79 -3.06109 0.00000 0.00000 -0.00001 -0.00001 -3.06110 D80 0.08035 -0.00000 0.00000 -0.00001 -0.00001 0.08034 D81 0.09293 -0.00000 0.00000 -0.00001 -0.00001 0.09293 D82 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0.00000 0.00000 0.00000 -3.14100 D101 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D102 -0.00054 -0.00000 0.00000 0.00000 0.00000 -0.00054 D103 0.00073 -0.00000 0.00000 -0.00000 -0.00000 0.00073 D104 3.14114 0.00000 0.00000 0.00000 0.00000 3.14114 D105 -3.14003 -0.00000 0.00000 -0.00000 -0.00000 -3.14003 D106 0.00038 0.00000 0.00000 -0.00000 -0.00000 0.00038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000031 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-9.171106D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230430 5.330084 7.763599 2 9 0 -0.203582 7.355417 1.467819 3 9 0 3.054924 10.102382 4.835538 4 8 0 2.795751 5.892482 5.092402 5 1 0 1.848591 5.713658 5.056491 6 7 0 4.825380 6.250017 1.486283 7 7 0 4.794775 8.246452 2.543001 8 7 0 4.713263 7.233248 3.433529 9 7 0 1.924307 7.702738 8.770838 10 7 0 -0.168175 9.200038 15.905341 11 6 0 4.864255 7.603944 1.395707 12 6 0 4.719675 6.055159 2.783237 13 6 0 4.478086 7.503275 4.826038 14 6 0 2.992693 7.285282 5.184378 15 6 0 2.086292 8.055937 4.170265 16 6 0 1.291248 7.347087 3.270551 17 6 0 0.557310 8.048024 2.330703 18 6 0 0.529591 9.442634 2.312421 19 6 0 1.357706 10.111249 3.179559 20 6 0 2.140992 9.441470 4.067296 21 6 0 2.641612 7.810412 6.510101 22 6 0 2.259320 7.094469 7.629693 23 6 0 1.765555 5.490817 9.380489 24 6 0 1.654982 6.829081 9.751420 25 6 0 1.266453 7.316553 11.080808 26 6 0 1.070431 6.442315 12.152836 27 6 0 0.701208 6.922704 13.394979 28 6 0 0.523252 8.296112 13.582259 29 6 0 0.719743 9.179050 12.516717 30 6 0 1.088537 8.688660 11.278703 31 6 0 0.141666 8.795879 14.864533 32 1 0 4.952236 8.129960 0.460007 33 1 0 4.647794 5.111001 3.294409 34 1 0 1.281015 6.268616 3.235138 35 1 0 -0.185333 9.941250 1.667082 36 1 0 2.660960 8.883477 6.635185 37 1 0 1.585640 4.618593 9.986067 38 1 0 1.211355 5.378261 12.027248 39 1 0 0.551754 6.243772 14.221551 40 1 0 0.581682 10.239937 12.665852 41 1 0 1.242904 9.360580 10.447640 42 1 0 4.763421 8.531828 5.012633 43 1 0 5.075303 6.832104 5.440655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.047215 0.000000 3 F 5.659342 5.431870 0.000000 4 O 2.787682 4.926842 4.225684 0.000000 5 H 2.760681 4.448074 4.556858 0.964561 0.000000 6 N 6.854541 5.149049 5.403031 4.153471 4.679246 7 N 6.506589 5.189753 3.424512 4.004587 4.627383 8 N 5.341909 5.296632 3.598283 2.868164 3.626225 9 N 2.595714 7.614633 4.745858 4.191340 4.214088 10 N 9.328334 14.554928 11.564736 11.689501 11.572369 11 C 7.256550 5.074439 4.620423 4.568738 5.105757 12 C 5.614809 5.259226 4.833565 3.010015 3.677966 13 C 4.289986 5.763464 2.963248 2.344325 3.189057 14 C 3.325090 4.902439 2.839298 1.409658 1.948159 15 C 4.512549 3.610743 2.359825 2.456462 2.515585 16 C 5.013765 2.341886 3.626484 2.774625 2.483607 17 C 6.301022 1.342844 4.090558 4.157398 3.813999 18 C 7.037134 2.367988 3.630247 5.046518 4.814036 19 C 6.680914 3.600317 2.371265 4.850251 4.806522 20 C 5.529390 4.075037 1.364650 3.751649 3.867892 21 C 2.809333 5.807475 2.868469 2.389997 2.671748 22 C 1.769695 6.640984 4.181845 2.858387 2.949017 23 C 1.690052 8.364483 6.601937 4.428355 4.330532 24 C 2.555302 8.505842 6.069615 4.887231 4.829494 25 C 3.984870 9.724818 7.068442 6.342535 6.261034 26 C 4.674191 10.799373 8.418857 7.288949 7.175972 27 C 6.048752 11.969254 9.429441 8.624457 8.503450 28 C 6.750451 12.172627 9.283161 9.111496 9.006348 29 C 6.299909 11.236384 8.081220 8.380442 8.302904 30 C 4.993988 9.985017 6.883288 7.000251 6.938605 31 C 8.173001 13.478356 10.524959 10.534155 10.421677 32 H 8.281907 5.310185 5.160961 5.578155 6.049694 33 H 5.085794 5.648866 5.461337 2.696953 3.362093 34 H 4.721143 2.551192 4.517277 2.425970 1.986819 35 H 8.016625 2.593563 4.534792 6.083765 5.787700 36 H 3.753036 6.102642 2.208996 3.368145 3.633176 37 H 2.421020 9.124258 7.665421 5.199531 5.056583 38 H 4.384010 10.835716 8.799815 7.132098 7.007853 39 H 6.734830 12.824351 10.452367 9.407460 9.271523 40 H 7.131418 11.590213 8.212774 9.008863 8.943971 41 H 4.942083 9.313978 5.943851 6.566400 6.536924 42 H 4.922908 6.214561 2.327437 3.293059 4.054656 43 H 3.968051 6.627511 3.891377 2.490086 3.436593 6 7 8 9 10 6 N 0.000000 7 N 2.259058 0.000000 8 N 2.184281 1.351394 0.000000 9 N 7.974419 6.879038 6.040328 0.000000 10 N 15.541797 14.286088 13.536720 7.584294 0.000000 11 C 1.357510 1.316787 2.076760 7.940127 15.440283 12 C 1.315764 2.205701 1.345666 6.810284 14.351688 13 C 3.584025 2.421747 1.437812 4.703511 12.133330 14 C 4.255163 3.338894 2.455308 3.765424 11.340037 15 C 4.238833 3.165464 2.849662 4.616954 12.004316 16 C 4.108195 3.689565 3.427785 5.548009 12.853064 17 C 4.707684 4.247417 4.376304 6.592666 13.642736 18 C 5.415636 4.435743 4.862240 6.832541 13.612979 19 C 5.459035 3.961833 4.427997 6.114275 12.849286 20 C 4.904380 3.285439 3.448838 5.019307 12.063575 21 C 5.695826 4.534769 3.753685 2.374247 9.904367 22 C 6.711129 5.799140 4.863012 1.335828 8.877640 23 C 8.500435 7.970002 6.862316 2.299885 7.750570 24 C 8.871259 7.989277 7.030802 1.340654 6.842227 25 C 10.288750 9.284822 8.388583 2.432668 5.374178 26 C 11.309818 10.463010 9.482727 3.708865 4.818763 27 C 12.620553 11.673689 10.743533 4.846350 3.499142 28 C 13.000286 11.836958 11.030982 5.046268 2.586864 29 C 12.128725 10.814372 10.111313 4.202628 3.503085 30 C 10.761155 9.499696 8.763767 2.821337 4.821474 31 C 14.401256 13.182315 12.410043 6.442506 1.158718 32 H 2.145581 2.092183 3.114969 8.855551 16.307115 33 H 2.144345 3.227579 2.127810 6.642722 14.104942 34 H 3.952387 4.091136 3.570743 5.754520 13.085390 35 H 6.226165 5.333016 5.869400 7.741115 14.257549 36 H 6.175032 4.658856 4.145576 2.549081 9.697422 37 H 9.241417 8.880267 7.717137 3.332180 7.687867 38 H 11.177347 10.536525 9.463421 4.063951 5.616822 39 H 13.433205 12.585805 11.605113 5.807130 3.477492 40 H 12.605998 11.144336 10.552057 4.838507 3.483959 41 H 10.139805 8.737298 8.109666 2.454468 5.639452 42 H 4.200672 2.486263 2.045090 4.782474 11.975735 43 H 4.004790 3.236583 2.078591 4.666572 11.941977 11 12 13 14 15 11 C 0.000000 12 C 2.084437 0.000000 13 C 3.453467 2.515639 0.000000 14 C 4.237725 3.203302 1.543477 0.000000 15 C 3.952157 3.586316 2.540896 1.563297 0.000000 16 C 4.043191 3.696034 3.549630 2.561537 1.394291 17 C 4.429582 4.636980 4.679309 3.828358 2.392036 18 C 4.796922 5.408647 5.066557 4.355362 2.792459 19 C 4.665254 5.283160 4.387391 3.831263 2.395129 20 C 4.234389 4.445843 3.129584 2.573405 1.390431 21 C 5.580305 4.613976 2.510586 1.468524 2.417333 22 C 6.775532 5.533683 3.598684 2.560042 3.594719 23 C 8.821790 7.250451 5.670170 4.725814 5.816283 24 C 8.984308 7.651593 5.716978 4.780739 5.730663 25 C 10.335761 9.075547 7.033605 6.144004 6.998174 26 C 11.465527 10.062617 8.149829 7.277712 8.207143 27 C 12.719182 11.380236 9.382357 8.532078 9.396703 28 C 12.955132 11.800453 9.640575 8.811602 9.543920 29 C 11.972252 10.977194 8.722380 7.906698 8.531829 30 C 10.635143 9.606947 7.384515 6.537284 7.205952 31 C 14.322459 13.207097 11.011210 10.203709 10.894790 32 H 1.077018 3.123504 4.436190 5.183914 4.688830 33 H 3.141129 1.076057 2.845640 3.322474 4.000133 34 H 4.243373 3.474789 3.778440 2.786214 2.171969 35 H 5.570905 6.356620 6.137606 5.433727 3.870479 36 H 5.826135 5.203383 2.912030 2.183832 2.662874 37 H 9.667260 7.985403 6.581302 5.669855 6.774182 38 H 11.459800 9.910511 8.188079 7.323576 8.346715 39 H 13.599633 12.175474 10.260512 9.418781 10.327977 40 H 12.341193 11.502236 9.172456 8.397346 8.899927 41 H 9.906434 9.041947 6.746732 5.922040 6.466748 42 H 3.735411 3.332568 1.083584 2.172291 2.846590 43 H 4.123334 2.791412 1.088527 2.146697 3.470712 16 17 18 19 20 16 C 0.000000 17 C 1.383217 0.000000 18 C 2.426819 1.395005 0.000000 19 C 2.766458 2.370251 1.372861 0.000000 20 C 2.396520 2.732306 2.382478 1.360228 0.000000 21 C 3.540175 4.676339 4.974465 4.246738 2.979642 22 C 4.472482 5.646716 6.064587 5.451382 4.267679 23 C 6.403284 7.595962 8.191584 7.743789 6.631638 24 C 6.511705 7.599852 7.964664 7.351895 6.274555 25 C 7.810357 8.809216 9.052503 8.381432 7.380342 26 C 8.930978 9.965736 10.301854 9.698624 8.690051 27 C 10.150483 11.122287 11.366732 10.721596 9.768461 28 C 10.383727 11.254342 11.328009 10.592790 9.719230 29 C 9.443214 10.249902 10.209471 9.405239 8.572137 30 C 8.122279 8.986619 9.015271 8.227536 7.326580 31 C 11.740569 12.562999 12.574748 11.821487 10.999746 32 H 4.681333 4.777195 4.971352 4.923629 4.757698 33 H 4.033244 5.127074 6.056975 5.986682 5.063040 34 H 1.079101 2.123215 3.389754 3.843801 3.391025 35 H 3.388375 2.139210 1.084526 2.167361 3.379733 36 H 3.944283 4.863321 4.851977 3.891947 2.678764 37 H 7.254620 8.451216 9.125319 8.749273 7.655090 38 H 8.975656 10.078611 10.552810 10.035148 8.985251 39 H 11.031254 12.026954 12.331285 11.727427 10.763821 40 H 9.856153 10.565055 10.384216 9.518851 8.775201 41 H 7.454334 8.250909 8.166843 7.307645 6.443748 42 H 4.061336 5.011805 5.103531 4.177754 2.932276 43 H 4.392451 5.618053 6.104442 5.448475 4.159938 21 22 23 24 25 21 C 0.000000 22 C 1.382826 0.000000 23 C 3.793036 2.425034 0.000000 24 C 3.527406 2.222022 1.393115 0.000000 25 C 4.798575 3.597958 2.544308 1.468283 0.000000 26 C 6.015044 4.722032 3.012384 2.501617 1.397126 27 C 7.207963 5.974591 4.393093 3.767489 2.414540 28 C 7.398565 6.315926 5.202679 4.255387 2.787317 29 C 6.453385 5.531617 4.953051 3.747518 2.414461 30 C 5.091456 4.150597 3.779917 2.472142 1.397675 31 C 8.775956 7.728012 6.605694 5.683515 4.215462 32 H 6.484191 7.728417 9.833362 9.944573 11.271559 33 H 4.653199 5.332320 6.744770 7.321319 8.770744 34 H 3.867007 4.577251 6.213299 6.551024 7.915361 35 H 5.998910 7.045084 9.116411 8.856008 9.880028 36 H 1.080505 2.085884 4.455175 3.865677 4.915635 37 H 4.835816 3.483720 1.076972 2.223989 2.929049 38 H 6.196765 4.835503 2.706500 2.735156 2.157721 39 H 8.141764 6.862366 5.047390 4.641312 3.394985 40 H 6.931029 6.170197 5.894855 4.613006 3.395210 41 H 4.456861 3.756220 4.048091 2.657633 2.139977 42 H 2.695353 3.896861 6.108446 5.917587 7.108335 43 H 2.832605 3.576378 5.317496 5.502845 6.823002 26 27 28 29 30 26 C 0.000000 27 C 1.382035 0.000000 28 C 2.404001 1.397495 0.000000 29 C 2.783004 2.421319 1.397700 0.000000 30 C 2.410499 2.783389 2.404165 1.381727 0.000000 31 C 3.708796 2.445703 1.428146 2.448107 3.710288 32 H 12.435385 13.669024 13.850523 12.821032 11.501500 33 H 9.645810 10.994513 11.532416 10.818021 9.445470 34 H 8.921875 10.197372 10.571086 9.743376 8.401941 35 H 11.125220 12.142534 12.049066 10.913968 9.776245 36 H 6.239674 7.306167 7.292230 6.200654 4.906396 37 H 2.878591 4.208542 5.252181 5.286940 4.299240 38 H 1.080668 2.125146 3.377189 3.863581 3.396197 39 H 2.141969 1.080049 2.149792 3.398608 3.863415 40 H 3.863159 3.398522 2.149807 1.080178 2.141855 41 H 3.384333 3.863093 3.387746 2.141899 1.079801 42 H 8.305825 9.452755 9.564155 8.548772 7.265879 43 H 7.825874 9.078116 9.441938 8.634218 7.309166 31 32 33 34 35 31 C 0.000000 32 H 15.201164 0.000000 33 H 12.951883 4.152184 0.000000 34 H 11.955250 4.964254 3.560728 0.000000 35 H 13.251094 5.579644 7.024145 4.254083 0.000000 36 H 8.606781 6.629522 5.416629 4.505782 5.822569 37 H 6.582872 10.696237 7.375469 6.956322 10.033570 38 H 4.568866 12.464634 9.388451 8.837352 11.406342 39 H 2.663615 14.570589 11.724468 11.010619 13.108369 40 H 2.667043 13.135311 11.430800 10.256648 11.029526 41 H 4.586999 10.725035 8.990045 7.847412 8.914888 42 H 10.885324 4.574227 3.829846 4.517607 6.137536 43 H 10.816962 5.148439 2.784121 4.424753 7.181986 36 37 38 39 40 36 H 0.000000 37 H 5.529373 0.000000 38 H 6.592590 2.209887 0.000000 39 H 8.304803 4.652897 2.449317 0.000000 40 H 6.521681 6.307827 4.943704 4.288407 0.000000 41 H 4.095524 4.776710 4.284276 4.943136 2.476075 42 H 2.678932 7.081436 8.471539 10.381595 8.886863 43 H 3.385866 6.143138 7.773478 9.895088 9.165665 41 42 43 41 H 0.000000 42 H 6.528412 0.000000 43 H 6.793406 1.780319 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3366376 0.0584630 0.0557307 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.4821695843 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.4469236072 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-47478.chk" B after Tr= 0.000003 -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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 230. Iteration 1 A*A^-1 deviation from orthogonality is 3.68D-15 for 1198 771. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3058. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2766 96. Error on total polarization charges = 0.00602 SCF Done: E(RPW6B95D3) = -1756.79213802 A.U. after 4 cycles NFock= 4 Conv=0.52D-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 -0.000000571 -0.000000065 -0.000000200 2 9 -0.000001005 0.000001111 0.000000373 3 9 0.000000475 -0.000000143 0.000000031 4 8 -0.000000886 -0.000000043 -0.000000201 5 1 -0.000000883 0.000000222 -0.000000086 6 7 -0.000001350 -0.000000505 -0.000000544 7 7 -0.000000519 -0.000000564 -0.000000396 8 7 -0.000000700 -0.000000564 -0.000000453 9 7 0.000000372 -0.000000023 -0.000000018 10 7 0.000002020 0.000000130 0.000000501 11 6 -0.000000921 -0.000000451 -0.000000427 12 6 -0.000001175 -0.000000520 -0.000000537 13 6 -0.000000395 -0.000000586 -0.000000393 14 6 -0.000000352 -0.000000180 -0.000000126 15 6 -0.000000347 0.000000288 0.000000010 16 6 -0.000000656 0.000000514 0.000000166 17 6 -0.000000616 0.000000802 0.000000302 18 6 -0.000000160 0.000000888 0.000000424 19 6 0.000000208 0.000000451 0.000000331 20 6 0.000000057 0.000000167 0.000000095 21 6 0.000000002 -0.000000133 -0.000000058 22 6 -0.000000021 -0.000000055 -0.000000076 23 6 -0.000000244 -0.000000069 -0.000000092 24 6 0.000000230 -0.000000021 0.000000058 25 6 0.000000614 0.000000021 0.000000148 26 6 0.000000519 -0.000000013 0.000000133 27 6 0.000000877 0.000000084 0.000000230 28 6 0.000001344 0.000000067 0.000000327 29 6 0.000001429 0.000000054 0.000000385 30 6 0.000001071 0.000000069 0.000000272 31 6 0.000001743 0.000000075 0.000000359 32 1 -0.000000916 -0.000000450 -0.000000438 33 1 -0.000001396 -0.000000539 -0.000000584 34 1 -0.000001045 0.000000536 0.000000061 35 1 -0.000000155 0.000001099 0.000000547 36 1 0.000000371 -0.000000167 0.000000001 37 1 -0.000000443 -0.000000060 -0.000000082 38 1 0.000000168 -0.000000062 0.000000007 39 1 0.000000812 0.000000020 0.000000170 40 1 0.000001803 0.000000095 0.000000438 41 1 0.000001148 0.000000050 0.000000269 42 1 -0.000000022 -0.000000715 -0.000000378 43 1 -0.000000485 -0.000000813 -0.000000551 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002020 RMS 0.000000593 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 0.000000020 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 Trust test= 0.00D+00 RLast= 1.99D-05 DXMaxT set to 6.31D-02 ITU= 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 0 0 1 1 0 -1 1 0 Eigenvalues --- 0.00087 0.00369 0.00566 0.00674 0.01102 Eigenvalues --- 0.01195 0.01495 0.01525 0.01612 0.01839 Eigenvalues --- 0.01864 0.01875 0.01945 0.02079 0.02118 Eigenvalues --- 0.02121 0.02138 0.02182 0.02188 0.02214 Eigenvalues --- 0.02225 0.02227 0.02253 0.02255 0.02259 Eigenvalues --- 0.02301 0.02357 0.02424 0.02507 0.02531 Eigenvalues --- 0.02615 0.03457 0.04277 0.05218 0.05409 Eigenvalues --- 0.05616 0.06186 0.06411 0.07164 0.07450 Eigenvalues --- 0.08117 0.08161 0.09274 0.12721 0.13110 Eigenvalues --- 0.15556 0.15726 0.15830 0.15934 0.15975 Eigenvalues --- 0.16002 0.16004 0.16014 0.16041 0.16134 Eigenvalues --- 0.16214 0.16415 0.19839 0.21597 0.22051 Eigenvalues --- 0.22823 0.23034 0.23302 0.23611 0.23779 Eigenvalues --- 0.23928 0.24278 0.24782 0.24884 0.24945 Eigenvalues --- 0.25076 0.25438 0.25858 0.26160 0.26407 Eigenvalues --- 0.27592 0.30215 0.32610 0.34214 0.34700 Eigenvalues --- 0.34917 0.35436 0.35530 0.35797 0.35868 Eigenvalues --- 0.35884 0.35913 0.35964 0.36063 0.36237 Eigenvalues --- 0.36345 0.36517 0.36999 0.38711 0.40167 Eigenvalues --- 0.40521 0.41113 0.41509 0.42407 0.42978 Eigenvalues --- 0.43942 0.44665 0.45073 0.46007 0.46222 Eigenvalues --- 0.46978 0.47263 0.47427 0.47539 0.49595 Eigenvalues --- 0.49864 0.51426 0.52290 0.52671 0.53991 Eigenvalues --- 0.54254 0.54298 0.54942 0.55963 0.56942 Eigenvalues --- 0.61019 0.67451 1.28777 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-6.73391936D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.70259088D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003480 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34424 -0.00000 0.00000 0.00000 0.00000 3.34424 R2 3.19374 0.00000 0.00000 0.00000 0.00000 3.19374 R3 2.53761 0.00000 0.00000 -0.00000 -0.00000 2.53761 R4 2.57882 0.00000 0.00000 -0.00000 -0.00000 2.57882 R5 1.82276 -0.00000 0.00000 0.00000 0.00000 1.82276 R6 2.66387 -0.00000 0.00000 -0.00000 -0.00000 2.66387 R7 2.56532 0.00000 0.00000 0.00000 0.00000 2.56532 R8 2.48643 -0.00000 0.00000 -0.00000 -0.00000 2.48643 R9 2.55376 -0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48837 -0.00000 0.00000 -0.00000 -0.00000 2.48837 R11 2.54294 -0.00000 0.00000 -0.00000 -0.00000 2.54294 R12 2.71707 -0.00000 0.00000 -0.00000 -0.00000 2.71707 R13 2.52435 -0.00000 0.00000 0.00000 0.00000 2.52435 R14 2.53347 0.00000 0.00000 0.00000 0.00000 2.53347 R15 2.18966 0.00000 0.00000 -0.00000 -0.00000 2.18966 R16 2.03527 0.00000 0.00000 0.00000 0.00000 2.03527 R17 2.03345 -0.00000 0.00000 0.00000 0.00000 2.03345 R18 2.91675 -0.00000 0.00000 -0.00000 -0.00000 2.91675 R19 2.04768 -0.00000 0.00000 -0.00000 -0.00000 2.04768 R20 2.05702 -0.00000 0.00000 -0.00000 -0.00000 2.05702 R21 2.95420 0.00000 0.00000 0.00000 0.00000 2.95420 R22 2.77511 -0.00000 0.00000 -0.00000 -0.00000 2.77511 R23 2.63483 -0.00000 0.00000 -0.00000 -0.00000 2.63483 R24 2.62753 -0.00000 0.00000 -0.00000 -0.00000 2.62753 R25 2.61390 0.00000 0.00000 -0.00000 -0.00000 2.61390 R26 2.03921 -0.00000 0.00000 0.00000 0.00000 2.03921 R27 2.63618 0.00000 0.00000 0.00000 0.00000 2.63618 R28 2.59433 -0.00000 0.00000 -0.00000 -0.00000 2.59433 R29 2.04946 0.00000 0.00000 0.00000 0.00000 2.04946 R30 2.57046 -0.00000 0.00000 -0.00000 -0.00000 2.57046 R31 2.61316 -0.00000 0.00000 -0.00000 -0.00000 2.61316 R32 2.04186 -0.00000 0.00000 -0.00000 -0.00000 2.04186 R33 2.63261 0.00000 0.00000 -0.00000 -0.00000 2.63261 R34 2.03518 0.00000 0.00000 0.00000 0.00000 2.03518 R35 2.77465 0.00000 0.00000 -0.00000 -0.00000 2.77465 R36 2.64018 0.00000 0.00000 -0.00000 -0.00000 2.64018 R37 2.64122 0.00000 0.00000 -0.00000 -0.00000 2.64122 R38 2.61167 0.00000 0.00000 0.00000 0.00000 2.61167 R39 2.04217 0.00000 0.00000 0.00000 0.00000 2.04217 R40 2.64088 -0.00000 0.00000 -0.00000 -0.00000 2.64088 R41 2.04100 -0.00000 0.00000 -0.00000 -0.00000 2.04100 R42 2.64127 -0.00000 0.00000 -0.00000 -0.00000 2.64127 R43 2.69881 -0.00000 0.00000 -0.00000 -0.00000 2.69881 R44 2.61109 -0.00000 0.00000 0.00000 0.00000 2.61109 R45 2.04124 -0.00000 0.00000 -0.00000 -0.00000 2.04124 R46 2.04053 0.00000 0.00000 0.00000 0.00000 2.04053 A1 1.55286 0.00000 0.00000 0.00000 0.00000 1.55286 A2 1.89948 0.00000 0.00000 0.00000 0.00000 1.89948 A3 1.78828 -0.00000 0.00000 -0.00000 -0.00000 1.78828 A4 1.78391 0.00000 0.00000 -0.00000 -0.00000 1.78391 A5 1.91521 0.00000 0.00000 0.00000 0.00000 1.91521 A6 2.10281 -0.00000 0.00000 0.00000 0.00000 2.10281 A7 2.25650 -0.00000 0.00000 -0.00000 -0.00000 2.25650 A8 1.95894 -0.00000 0.00000 -0.00000 -0.00000 1.95894 A9 2.01197 0.00000 0.00000 0.00000 0.00000 2.01197 A10 2.15007 -0.00000 0.00000 -0.00000 -0.00000 2.15007 A11 2.12112 0.00000 0.00000 -0.00000 -0.00000 2.12112 A12 1.92524 0.00000 0.00000 0.00000 0.00000 1.92524 A13 2.21875 0.00000 0.00000 -0.00000 -0.00000 2.21875 A14 2.13919 -0.00000 0.00000 0.00000 0.00000 2.13919 A15 1.93450 -0.00000 0.00000 -0.00000 -0.00000 1.93450 A16 1.87756 0.00000 0.00000 0.00000 0.00000 1.87756 A17 1.91910 0.00000 0.00000 -0.00000 -0.00000 1.91910 A18 1.92570 0.00000 0.00000 0.00000 0.00000 1.92570 A19 1.88581 0.00000 0.00000 0.00000 0.00000 1.88581 A20 1.92151 -0.00000 0.00000 0.00000 0.00000 1.92151 A21 1.83263 -0.00000 0.00000 0.00000 0.00000 1.83263 A22 1.94308 0.00000 0.00000 -0.00000 -0.00000 1.94308 A23 1.95931 -0.00000 0.00000 0.00000 0.00000 1.95931 A24 1.91532 -0.00000 0.00000 0.00000 0.00000 1.91532 A25 1.97051 0.00000 0.00000 0.00000 0.00000 1.97051 A26 1.84494 -0.00000 0.00000 -0.00000 -0.00000 1.84494 A27 2.09276 0.00000 0.00000 -0.00000 -0.00000 2.09276 A28 2.11351 -0.00000 0.00000 -0.00000 -0.00000 2.11351 A29 2.07288 0.00000 0.00000 0.00000 0.00000 2.07288 A30 2.07531 -0.00000 0.00000 -0.00000 -0.00000 2.07531 A31 2.13493 0.00000 0.00000 0.00000 0.00000 2.13493 A32 2.07045 0.00000 0.00000 -0.00000 -0.00000 2.07045 A33 2.06678 0.00000 0.00000 0.00000 0.00000 2.06678 A34 2.08972 0.00000 0.00000 -0.00000 -0.00000 2.08972 A35 2.12474 -0.00000 0.00000 -0.00000 -0.00000 2.12474 A36 2.05626 -0.00000 0.00000 0.00000 0.00000 2.05626 A37 2.07205 -0.00000 0.00000 -0.00000 -0.00000 2.07205 A38 2.15264 0.00000 0.00000 0.00000 0.00000 2.15264 A39 2.11738 0.00000 0.00000 -0.00000 -0.00000 2.11738 A40 2.05698 -0.00000 0.00000 -0.00000 -0.00000 2.05698 A41 2.11133 0.00000 0.00000 0.00000 0.00000 2.11133 A42 2.11337 0.00000 0.00000 -0.00000 -0.00000 2.11337 A43 2.22921 -0.00000 0.00000 0.00000 0.00000 2.22921 A44 2.04357 0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.09162 A64 2.09527 0.00000 0.00000 0.00000 0.00000 2.09527 A65 2.09238 -0.00000 0.00000 -0.00000 -0.00000 2.09238 A66 2.09554 -0.00000 0.00000 -0.00000 -0.00000 2.09554 A67 2.09022 0.00000 0.00000 -0.00000 -0.00000 2.09022 A68 2.09117 0.00000 0.00000 -0.00000 -0.00000 2.09117 A69 2.10179 -0.00000 0.00000 0.00000 0.00000 2.10179 A70 2.10512 -0.00000 0.00000 -0.00000 -0.00000 2.10512 A71 2.07568 0.00000 0.00000 0.00000 0.00000 2.07568 A72 2.10239 0.00000 0.00000 0.00000 0.00000 2.10239 A73 3.14039 0.00000 0.00000 0.00000 0.00000 3.14039 A74 3.14133 -0.00000 0.00000 -0.00000 -0.00000 3.14133 D1 -0.00331 -0.00000 0.00000 -0.00000 -0.00000 -0.00331 D2 3.08612 -0.00000 0.00000 -0.00000 -0.00000 3.08612 D3 -0.00231 0.00000 0.00000 -0.00000 -0.00000 -0.00231 D4 3.13036 -0.00000 0.00000 -0.00001 -0.00001 3.13036 D5 -2.86312 0.00000 0.00000 0.00000 0.00000 -2.86311 D6 -0.79163 0.00000 0.00000 0.00000 0.00000 -0.79163 D7 1.27285 -0.00000 0.00000 0.00000 0.00000 1.27285 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-0.00000 0.00000 -0.00000 -0.00000 -3.14100 D101 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D102 -0.00054 -0.00000 0.00000 -0.00000 -0.00000 -0.00054 D103 0.00073 0.00000 0.00000 0.00000 0.00000 0.00073 D104 3.14114 -0.00000 0.00000 0.00000 0.00000 3.14114 D105 -3.14003 0.00000 0.00000 0.00000 0.00000 -3.14003 D106 0.00038 -0.00000 0.00000 0.00000 0.00000 0.00038 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=-7.192612D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230415 5.330083 7.763595 2 9 0 -0.203592 7.355446 1.467832 3 9 0 3.054955 10.102377 4.835540 4 8 0 2.795744 5.892480 5.092400 5 1 0 1.848583 5.713663 5.056490 6 7 0 4.825367 6.250006 1.486277 7 7 0 4.794781 8.246439 2.543000 8 7 0 4.713264 7.233234 3.433526 9 7 0 1.924314 7.702738 8.770838 10 7 0 -0.168187 9.200036 15.905336 11 6 0 4.864253 7.603933 1.395704 12 6 0 4.719664 6.055146 2.783231 13 6 0 4.478092 7.503260 4.826036 14 6 0 2.992699 7.285277 5.184378 15 6 0 2.086301 8.055942 4.170269 16 6 0 1.291246 7.347100 3.270558 17 6 0 0.557311 8.048044 2.330714 18 6 0 0.529604 9.442655 2.312433 19 6 0 1.357729 10.111262 3.179568 20 6 0 2.141013 9.441475 4.067301 21 6 0 2.641623 7.810409 6.510103 22 6 0 2.259323 7.094467 7.629693 23 6 0 1.765540 5.490817 9.380485 24 6 0 1.654980 6.829082 9.751418 25 6 0 1.266451 7.316554 11.080807 26 6 0 1.070488 6.442321 12.152849 27 6 0 0.701263 6.922709 13.394992 28 6 0 0.523246 8.296112 13.582256 29 6 0 0.719679 9.179044 12.516700 30 6 0 1.088476 8.688656 11.278686 31 6 0 0.141656 8.795878 14.864529 32 1 0 4.952236 8.129950 0.460005 33 1 0 4.647777 5.110988 3.294401 34 1 0 1.281003 6.268629 3.235144 35 1 0 -0.185319 9.941278 1.667099 36 1 0 2.660982 8.883474 6.635188 37 1 0 1.585610 4.618595 9.986061 38 1 0 1.211465 5.378272 12.027273 39 1 0 0.551855 6.243782 14.221576 40 1 0 0.581571 10.239928 12.665822 41 1 0 1.242799 9.360572 10.447611 42 1 0 4.763436 8.531810 5.012632 43 1 0 5.075305 6.832082 5.440649 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.047206 0.000000 3 F 5.659343 5.431869 0.000000 4 O 2.787682 4.926842 4.225683 0.000000 5 H 2.760679 4.448071 4.556858 0.964561 0.000000 6 N 6.854543 5.149054 5.403025 4.153471 4.679244 7 N 6.506591 5.189758 3.424506 4.004587 4.627382 8 N 5.341912 5.296636 3.598279 2.868165 3.626224 9 N 2.595714 7.614623 4.745860 4.191340 4.214088 10 N 9.328332 14.554906 11.564742 11.689500 11.572365 11 C 7.256551 5.074445 4.620417 4.568738 5.105755 12 C 5.614811 5.259230 4.833560 3.010015 3.677964 13 C 4.289989 5.763466 2.963245 2.344325 3.189057 14 C 3.325090 4.902439 2.839298 1.409658 1.948159 15 C 4.512546 3.610743 2.359825 2.456462 2.515584 16 C 5.013759 2.341886 3.626484 2.774625 2.483605 17 C 6.301015 1.342844 4.090558 4.157398 3.813997 18 C 7.037128 2.367988 3.630247 5.046518 4.814034 19 C 6.680910 3.600317 2.371265 4.850251 4.806521 20 C 5.529387 4.075037 1.364650 3.751648 3.867891 21 C 2.809333 5.807472 2.868470 2.389997 2.671749 22 C 1.769695 6.640977 4.181846 2.858387 2.949017 23 C 1.690052 8.364472 6.601939 4.428355 4.330530 24 C 2.555302 8.505830 6.069617 4.887231 4.829493 25 C 3.984870 9.724804 7.068444 6.342534 6.261033 26 C 4.674190 10.799382 8.418855 7.288949 7.175980 27 C 6.048751 11.969259 9.429441 8.624457 8.503455 28 C 6.750449 12.172608 9.283166 9.111495 9.006345 29 C 6.299908 11.236343 8.081230 8.380441 8.302893 30 C 4.993987 9.984975 6.883297 7.000250 6.938593 31 C 8.172999 13.478335 10.524964 10.534155 10.421674 32 H 8.281908 5.310191 5.160954 5.578155 6.049692 33 H 5.085798 5.648869 5.461333 2.696953 3.362091 34 H 4.721136 2.551192 4.517277 2.425970 1.986815 35 H 8.016618 2.593563 4.534792 6.083765 5.787698 36 H 3.753036 6.102640 2.208998 3.368145 3.633177 37 H 2.421021 9.124243 7.665423 5.199532 5.056580 38 H 4.384008 10.835746 8.799809 7.132097 7.007869 39 H 6.734829 12.824370 10.452365 9.407460 9.271534 40 H 7.131416 11.590155 8.212787 9.008862 8.943955 41 H 4.942082 9.313915 5.943865 6.566399 6.536903 42 H 4.922910 6.214564 2.327434 3.293059 4.054656 43 H 3.968057 6.627513 3.891375 2.490086 3.436593 6 7 8 9 10 6 N 0.000000 7 N 2.259058 0.000000 8 N 2.184281 1.351394 0.000000 9 N 7.974420 6.879038 6.040329 0.000000 10 N 15.541800 14.286093 13.536725 7.584295 0.000000 11 C 1.357510 1.316787 2.076760 7.940127 15.440286 12 C 1.315764 2.205701 1.345666 6.810285 14.351693 13 C 3.584025 2.421747 1.437812 4.703514 12.133337 14 C 4.255163 3.338894 2.455308 3.765424 11.340038 15 C 4.238832 3.165464 2.849662 4.616950 12.004311 16 C 4.108197 3.689568 3.427788 5.548003 12.853052 17 C 4.707687 4.247421 4.376306 6.592658 13.642720 18 C 5.415636 4.435745 4.862241 6.832534 13.612964 19 C 5.459033 3.961832 4.427996 6.114270 12.849278 20 C 4.904377 3.285436 3.448836 5.019305 12.063572 21 C 5.695825 4.534768 3.753685 2.374247 9.904369 22 C 6.711129 5.799141 4.863013 1.335828 8.877641 23 C 8.500437 7.970004 6.862319 2.299885 7.750567 24 C 8.871260 7.989277 7.030804 1.340654 6.842227 25 C 10.288752 9.284823 8.388585 2.432669 5.374177 26 C 11.309813 10.463002 9.482719 3.708863 4.818763 27 C 12.620549 11.673684 10.743527 4.846349 3.499141 28 C 13.000288 11.836961 11.030987 5.046268 2.586864 29 C 12.128733 10.814384 10.111328 4.202631 3.503085 30 C 10.761164 9.499709 8.763782 2.821340 4.821474 31 C 14.401259 13.182319 12.410048 6.442507 1.158718 32 H 2.145581 2.092183 3.114969 8.855550 16.307118 33 H 2.144345 3.227579 2.127810 6.642724 14.104947 34 H 3.952391 4.091141 3.570747 5.754514 13.085377 35 H 6.226167 5.333018 5.869401 7.741106 14.257529 36 H 6.175031 4.658854 4.145575 2.549082 9.697426 37 H 9.241421 8.880270 7.717142 3.332180 7.687862 38 H 11.177335 10.536507 9.463402 4.063947 5.616822 39 H 13.433197 12.585794 11.605101 5.807128 3.477492 40 H 12.606011 11.144356 10.552080 4.838511 3.483958 41 H 10.139819 8.737320 8.109691 2.454474 5.639452 42 H 4.200672 2.486263 2.045090 4.782477 11.975744 43 H 4.004790 3.236583 2.078591 4.666577 11.941989 11 12 13 14 15 11 C 0.000000 12 C 2.084437 0.000000 13 C 3.453467 2.515639 0.000000 14 C 4.237724 3.203301 1.543476 0.000000 15 C 3.952156 3.586316 2.540897 1.563297 0.000000 16 C 4.043194 3.696036 3.549632 2.561537 1.394291 17 C 4.429586 4.636982 4.679311 3.828358 2.392036 18 C 4.796923 5.408647 5.066558 4.355362 2.792459 19 C 4.665252 5.283158 4.387391 3.831263 2.395129 20 C 4.234386 4.445840 3.129584 2.573405 1.390431 21 C 5.580304 4.613976 2.510586 1.468524 2.417332 22 C 6.775532 5.533684 3.598686 2.560042 3.594716 23 C 8.821792 7.250454 5.670174 4.725814 5.816279 24 C 8.984308 7.651595 5.716981 4.780739 5.730659 25 C 10.335762 9.075549 7.033609 6.144004 6.998170 26 C 11.465521 10.062610 8.149819 7.277710 8.207145 27 C 12.719177 11.380232 9.382350 8.532076 9.396705 28 C 12.955134 11.800457 9.640581 8.811602 9.543915 29 C 11.972261 10.977205 8.722399 7.906701 8.531818 30 C 10.635152 9.606959 7.384535 6.537287 7.205940 31 C 14.322462 13.207102 11.011217 10.203709 10.894786 32 H 1.077018 3.123504 4.436190 5.183913 4.688829 33 H 3.141129 1.076057 2.845640 3.322474 4.000132 34 H 4.243378 3.474794 3.778443 2.786214 2.171969 35 H 5.570907 6.356621 6.137607 5.433727 3.870479 36 H 5.826133 5.203382 2.912029 2.183831 2.662873 37 H 9.667264 7.985408 6.581308 5.669855 6.774178 38 H 11.459786 9.910496 8.188055 7.323570 8.346722 39 H 13.599624 12.175465 10.260497 9.418778 10.327982 40 H 12.341208 11.502253 9.172485 8.397351 8.899912 41 H 9.906449 9.041966 6.746765 5.922046 6.466729 42 H 3.735411 3.332568 1.083584 2.172291 2.846591 43 H 4.123334 2.791412 1.088527 2.146697 3.470712 16 17 18 19 20 16 C 0.000000 17 C 1.383217 0.000000 18 C 2.426819 1.395005 0.000000 19 C 2.766458 2.370251 1.372861 0.000000 20 C 2.396520 2.732306 2.382478 1.360228 0.000000 21 C 3.540173 4.676336 4.974463 4.246736 2.979642 22 C 4.472477 5.646710 6.064582 5.451378 4.267677 23 C 6.403276 7.595953 8.191576 7.743784 6.631636 24 C 6.511697 7.599842 7.964655 7.351889 6.274553 25 C 7.810348 8.809204 9.052492 8.381425 7.380339 26 C 8.930983 9.965743 10.301861 9.698629 8.690053 27 C 10.150485 11.122291 11.366736 10.721599 9.768463 28 C 10.383716 11.254328 11.327996 10.592782 9.719227 29 C 9.443191 10.249870 10.209440 9.405220 8.572129 30 C 8.122253 8.986586 9.015239 8.227516 7.326571 31 C 11.740557 12.562983 12.574734 11.821480 10.999743 32 H 4.681336 4.777199 4.971353 4.923627 4.757695 33 H 4.033245 5.127076 6.056975 5.986680 5.063038 34 H 1.079101 2.123215 3.389754 3.843801 3.391026 35 H 3.388375 2.139210 1.084526 2.167361 3.379733 36 H 3.944282 4.863319 4.851975 3.891946 2.678764 37 H 7.254611 8.451205 9.125309 8.749267 7.655087 38 H 8.975673 10.078634 10.552831 10.035161 8.985256 39 H 11.031265 12.026969 12.331300 11.727437 10.763826 40 H 9.856119 10.565009 10.384171 9.518823 8.775190 41 H 7.454295 8.250857 8.166793 7.307612 6.443733 42 H 4.061338 5.011807 5.103532 4.177754 2.932276 43 H 4.392453 5.618054 6.104442 5.448475 4.159938 21 22 23 24 25 21 C 0.000000 22 C 1.382826 0.000000 23 C 3.793036 2.425034 0.000000 24 C 3.527406 2.222022 1.393115 0.000000 25 C 4.798575 3.597958 2.544307 1.468283 0.000000 26 C 6.015040 4.722030 3.012384 2.501616 1.397126 27 C 7.207961 5.974590 4.393093 3.767488 2.414540 28 C 7.398566 6.315926 5.202677 4.255386 2.787317 29 C 6.453390 5.531619 4.953049 3.747518 2.414461 30 C 5.091460 4.150599 3.779915 2.472142 1.397675 31 C 8.775957 7.728012 6.605692 5.683514 4.215462 32 H 6.484190 7.728417 9.833362 9.944572 11.271559 33 H 4.653199 5.332322 6.744774 7.321322 8.770747 34 H 3.867005 4.577246 6.213291 6.551016 7.915351 35 H 5.998907 7.045078 9.116402 8.855997 9.880015 36 H 1.080505 2.085884 4.455176 3.865677 4.915636 37 H 4.835817 3.483720 1.076972 2.223988 2.929046 38 H 6.196758 4.835498 2.706502 2.735154 2.157721 39 H 8.141761 6.862364 5.047390 4.641311 3.394984 40 H 6.931036 6.170200 5.894852 4.613006 3.395210 41 H 4.456870 3.756224 4.048088 2.657634 2.139977 42 H 2.695353 3.896863 6.108449 5.917590 7.108339 43 H 2.832607 3.576383 5.317503 5.502850 6.823009 26 27 28 29 30 26 C 0.000000 27 C 1.382035 0.000000 28 C 2.404001 1.397495 0.000000 29 C 2.783004 2.421319 1.397700 0.000000 30 C 2.410499 2.783389 2.404165 1.381727 0.000000 31 C 3.708796 2.445702 1.428146 2.448107 3.710288 32 H 12.435379 13.669019 13.850524 12.821039 11.501507 33 H 9.645804 10.994510 11.532421 10.818033 9.445483 34 H 8.921880 10.197374 10.571074 9.743351 8.401915 35 H 11.125228 12.142539 12.049049 10.913930 9.776207 36 H 6.239670 7.306165 7.292233 6.200661 4.906404 37 H 2.878592 4.208541 5.252177 5.286934 4.299235 38 H 1.080668 2.125146 3.377189 3.863582 3.396197 39 H 2.141969 1.080049 2.149792 3.398608 3.863415 40 H 3.863159 3.398522 2.149807 1.080178 2.141855 41 H 3.384334 3.863093 3.387746 2.141900 1.079801 42 H 8.305812 9.452746 9.564163 8.548796 7.265904 43 H 7.825861 9.078107 9.441948 8.634246 7.309196 31 32 33 34 35 31 C 0.000000 32 H 15.201166 0.000000 33 H 12.951888 4.152184 0.000000 34 H 11.955237 4.964259 3.560731 0.000000 35 H 13.251076 5.579646 7.024146 4.254082 0.000000 36 H 8.606784 6.629520 5.416629 4.505780 5.822567 37 H 6.582867 10.696239 7.375475 6.956313 10.033558 38 H 4.568867 12.464622 9.388436 8.837370 11.406368 39 H 2.663615 14.570581 11.724460 11.010630 13.108386 40 H 2.667043 13.135323 11.430818 10.256613 11.029471 41 H 4.586999 10.725047 8.990065 7.847373 8.914827 42 H 10.885332 4.574227 3.829846 4.517609 6.137537 43 H 10.816973 5.148439 2.784121 4.424755 7.181987 36 37 38 39 40 36 H 0.000000 37 H 5.529373 0.000000 38 H 6.592580 2.209896 0.000000 39 H 8.304798 4.652899 2.449318 0.000000 40 H 6.521692 6.307820 4.943704 4.288407 0.000000 41 H 4.095539 4.776703 4.284276 4.943136 2.476075 42 H 2.678930 7.081442 8.471510 10.381576 8.886899 43 H 3.385866 6.143148 7.773444 9.895068 9.165707 41 42 43 41 H 0.000000 42 H 6.528455 0.000000 43 H 6.793455 1.780319 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3366374 0.0584631 0.0557307 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.4824019666 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.4471559880 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-47478.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= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3183. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3431 1155. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3183. Iteration 1 A^-1*A deviation from orthogonality is 2.72D-15 for 3227 3168. Error on total polarization charges = 0.00602 SCF Done: E(RPW6B95D3) = -1756.79213802 A.U. after 5 cycles NFock= 5 Conv=0.51D-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 -0.000000575 -0.000000091 -0.000000143 2 9 -0.000000985 0.000001113 0.000000377 3 9 0.000000465 -0.000000129 0.000000050 4 8 -0.000000866 -0.000000118 -0.000000212 5 1 -0.000000866 0.000000227 -0.000000069 6 7 -0.000001357 -0.000000477 -0.000000545 7 7 -0.000000543 -0.000000564 -0.000000421 8 7 -0.000000688 -0.000000577 -0.000000454 9 7 0.000000348 -0.000000044 0.000000031 10 7 0.000002027 0.000000134 0.000000514 11 6 -0.000000890 -0.000000442 -0.000000473 12 6 -0.000001176 -0.000000546 -0.000000516 13 6 -0.000000385 -0.000000613 -0.000000388 14 6 -0.000000385 -0.000000068 -0.000000206 15 6 -0.000000322 0.000000140 0.000000060 16 6 -0.000000670 0.000000544 0.000000136 17 6 -0.000000620 0.000000841 0.000000307 18 6 -0.000000197 0.000000845 0.000000404 19 6 0.000000173 0.000000491 0.000000295 20 6 0.000000072 0.000000212 0.000000101 21 6 -0.000000003 -0.000000105 -0.000000065 22 6 -0.000000071 -0.000000080 -0.000000041 23 6 -0.000000239 -0.000000050 -0.000000082 24 6 0.000000232 -0.000000042 0.000000056 25 6 0.000000606 -0.000000003 0.000000130 26 6 0.000000514 -0.000000031 0.000000110 27 6 0.000000861 0.000000024 0.000000208 28 6 0.000001343 0.000000073 0.000000344 29 6 0.000001459 0.000000088 0.000000361 30 6 0.000001090 0.000000068 0.000000257 31 6 0.000001730 0.000000087 0.000000383 32 1 -0.000000911 -0.000000453 -0.000000429 33 1 -0.000001389 -0.000000533 -0.000000585 34 1 -0.000001043 0.000000540 0.000000051 35 1 -0.000000121 0.000001089 0.000000560 36 1 0.000000368 -0.000000142 0.000000009 37 1 -0.000000408 -0.000000019 -0.000000108 38 1 0.000000146 -0.000000034 0.000000011 39 1 0.000000802 0.000000015 0.000000167 40 1 0.000001821 0.000000107 0.000000441 41 1 0.000001169 0.000000051 0.000000281 42 1 -0.000000022 -0.000000709 -0.000000372 43 1 -0.000000491 -0.000000817 -0.000000538 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002027 RMS 0.000000593 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 0.000000016 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= -1.82D-12 DEPred=-7.19D-12 R= 2.53D-01 Trust test= 2.53D-01 RLast= 1.23D-04 DXMaxT set to 6.31D-02 ITU= 0 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 0 0 1 1 0 -1 1 0 Eigenvalues --- 0.00082 0.00370 0.00562 0.00671 0.01113 Eigenvalues --- 0.01199 0.01498 0.01525 0.01609 0.01839 Eigenvalues --- 0.01862 0.01876 0.01950 0.02079 0.02116 Eigenvalues --- 0.02119 0.02125 0.02182 0.02188 0.02212 Eigenvalues --- 0.02225 0.02227 0.02253 0.02254 0.02259 Eigenvalues --- 0.02302 0.02356 0.02425 0.02507 0.02531 Eigenvalues --- 0.02615 0.03447 0.04274 0.05246 0.05411 Eigenvalues --- 0.05616 0.06196 0.06402 0.07197 0.07450 Eigenvalues --- 0.08121 0.08168 0.09282 0.12721 0.13107 Eigenvalues --- 0.15570 0.15730 0.15839 0.15940 0.15977 Eigenvalues --- 0.16002 0.16004 0.16014 0.16040 0.16134 Eigenvalues --- 0.16219 0.16431 0.19817 0.21666 0.22053 Eigenvalues --- 0.22844 0.23037 0.23302 0.23607 0.23761 Eigenvalues --- 0.23928 0.24284 0.24782 0.24889 0.24940 Eigenvalues --- 0.25081 0.25445 0.25859 0.26172 0.26408 Eigenvalues --- 0.27588 0.30260 0.32661 0.34177 0.34703 Eigenvalues --- 0.34910 0.35434 0.35528 0.35795 0.35865 Eigenvalues --- 0.35881 0.35916 0.35964 0.36062 0.36237 Eigenvalues --- 0.36350 0.36517 0.36978 0.38721 0.40121 Eigenvalues --- 0.40508 0.41133 0.41513 0.42409 0.42979 Eigenvalues --- 0.43916 0.44667 0.45084 0.46018 0.46223 Eigenvalues --- 0.46991 0.47263 0.47451 0.47534 0.49584 Eigenvalues --- 0.49878 0.51400 0.52290 0.52674 0.53952 Eigenvalues --- 0.54243 0.54298 0.54900 0.55964 0.56948 Eigenvalues --- 0.61002 0.67410 1.28771 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-6.37047725D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.22259603D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004176 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34424 0.00000 0.00000 -0.00000 -0.00000 3.34424 R2 3.19374 -0.00000 0.00000 -0.00000 -0.00000 3.19374 R3 2.53761 0.00000 0.00000 0.00000 0.00000 2.53761 R4 2.57882 0.00000 0.00000 0.00000 0.00000 2.57882 R5 1.82276 -0.00000 0.00000 0.00000 0.00000 1.82276 R6 2.66387 0.00000 0.00000 0.00000 0.00000 2.66387 R7 2.56532 0.00000 0.00000 0.00000 0.00000 2.56532 R8 2.48643 0.00000 0.00000 0.00000 0.00000 2.48643 R9 2.55376 0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48837 -0.00000 0.00000 -0.00000 -0.00000 2.48837 R11 2.54294 -0.00000 0.00000 -0.00000 -0.00000 2.54294 R12 2.71707 0.00000 0.00000 0.00000 0.00000 2.71707 R13 2.52435 0.00000 0.00000 -0.00000 -0.00000 2.52435 R14 2.53347 0.00000 0.00000 0.00000 0.00000 2.53347 R15 2.18966 0.00000 0.00000 0.00000 0.00000 2.18966 R16 2.03527 -0.00000 0.00000 -0.00000 -0.00000 2.03527 R17 2.03345 -0.00000 0.00000 -0.00000 -0.00000 2.03345 R18 2.91675 0.00000 0.00000 0.00000 0.00000 2.91675 R19 2.04768 -0.00000 0.00000 -0.00000 -0.00000 2.04768 R20 2.05702 -0.00000 0.00000 -0.00000 -0.00000 2.05702 R21 2.95420 -0.00000 0.00000 -0.00000 -0.00000 2.95420 R22 2.77511 0.00000 0.00000 0.00000 0.00000 2.77511 R23 2.63483 -0.00000 0.00000 -0.00000 -0.00000 2.63483 R24 2.62753 0.00000 0.00000 0.00000 0.00000 2.62753 R25 2.61390 -0.00000 0.00000 0.00000 0.00000 2.61390 R26 2.03921 -0.00000 0.00000 -0.00000 -0.00000 2.03921 R27 2.63618 -0.00000 0.00000 -0.00000 -0.00000 2.63618 R28 2.59433 -0.00000 0.00000 0.00000 0.00000 2.59433 R29 2.04946 -0.00000 0.00000 -0.00000 -0.00000 2.04946 R30 2.57046 -0.00000 0.00000 -0.00000 -0.00000 2.57046 R31 2.61316 0.00000 0.00000 -0.00000 -0.00000 2.61316 R32 2.04186 -0.00000 0.00000 -0.00000 -0.00000 2.04186 R33 2.63261 0.00000 0.00000 0.00000 0.00000 2.63261 R34 2.03518 -0.00000 0.00000 -0.00000 -0.00000 2.03518 R35 2.77465 0.00000 0.00000 0.00000 0.00000 2.77465 R36 2.64018 0.00000 0.00000 0.00000 0.00000 2.64018 R37 2.64122 0.00000 0.00000 0.00000 0.00000 2.64122 R38 2.61167 -0.00000 0.00000 -0.00000 -0.00000 2.61167 R39 2.04217 -0.00000 0.00000 -0.00000 -0.00000 2.04217 R40 2.64088 0.00000 0.00000 -0.00000 -0.00000 2.64088 R41 2.04100 -0.00000 0.00000 -0.00000 -0.00000 2.04100 R42 2.64127 0.00000 0.00000 -0.00000 -0.00000 2.64127 R43 2.69881 -0.00000 0.00000 -0.00000 -0.00000 2.69881 R44 2.61109 -0.00000 0.00000 -0.00000 -0.00000 2.61109 R45 2.04124 -0.00000 0.00000 -0.00000 -0.00000 2.04124 R46 2.04053 -0.00000 0.00000 -0.00000 -0.00000 2.04053 A1 1.55286 0.00000 0.00000 0.00000 0.00000 1.55286 A2 1.89948 0.00000 0.00000 -0.00000 -0.00000 1.89948 A3 1.78828 0.00000 0.00000 0.00000 0.00000 1.78828 A4 1.78391 0.00000 0.00000 0.00000 0.00000 1.78391 A5 1.91521 -0.00000 0.00000 -0.00000 -0.00000 1.91521 A6 2.10281 0.00000 0.00000 -0.00000 -0.00000 2.10281 A7 2.25650 0.00000 0.00000 0.00000 0.00000 2.25650 A8 1.95894 0.00000 0.00000 0.00000 0.00000 1.95894 A9 2.01197 -0.00000 0.00000 -0.00000 -0.00000 2.01197 A10 2.15007 0.00000 0.00000 -0.00000 -0.00000 2.15007 A11 2.12112 0.00000 0.00000 0.00000 0.00000 2.12112 A12 1.92524 -0.00000 0.00000 -0.00000 -0.00000 1.92524 A13 2.21875 0.00000 0.00000 0.00000 0.00000 2.21875 A14 2.13919 -0.00000 0.00000 -0.00000 -0.00000 2.13919 A15 1.93450 0.00000 0.00000 0.00000 0.00000 1.93450 A16 1.87756 -0.00000 0.00000 -0.00000 -0.00000 1.87756 A17 1.91910 -0.00000 0.00000 0.00000 0.00000 1.91910 A18 1.92570 -0.00000 0.00000 -0.00000 -0.00000 1.92570 A19 1.88581 -0.00000 0.00000 -0.00000 -0.00000 1.88581 A20 1.92151 0.00000 0.00000 -0.00000 -0.00000 1.92151 A21 1.83263 -0.00000 0.00000 -0.00000 -0.00000 1.83263 A22 1.94308 0.00000 0.00000 0.00000 0.00000 1.94308 A23 1.95931 0.00000 0.00000 -0.00000 -0.00000 1.95931 A24 1.91532 0.00000 0.00000 -0.00000 -0.00000 1.91532 A25 1.97051 -0.00000 0.00000 -0.00000 -0.00000 1.97051 A26 1.84494 0.00000 0.00000 0.00000 0.00000 1.84495 A27 2.09276 0.00000 0.00000 0.00000 0.00000 2.09276 A28 2.11351 -0.00000 0.00000 0.00000 0.00000 2.11351 A29 2.07288 -0.00000 0.00000 -0.00000 -0.00000 2.07288 A30 2.07531 0.00000 0.00000 0.00000 0.00000 2.07531 A31 2.13493 0.00000 0.00000 -0.00000 -0.00000 2.13493 A32 2.07045 -0.00000 0.00000 0.00000 0.00000 2.07045 A33 2.06678 -0.00000 0.00000 -0.00000 -0.00000 2.06678 A34 2.08972 0.00000 0.00000 0.00000 0.00000 2.08972 A35 2.12474 0.00000 0.00000 0.00000 0.00000 2.12474 A36 2.05626 -0.00000 0.00000 -0.00000 -0.00000 2.05626 A37 2.07205 -0.00000 0.00000 0.00000 0.00000 2.07205 A38 2.15264 0.00000 0.00000 0.00000 0.00000 2.15264 A39 2.11738 0.00000 0.00000 0.00000 0.00000 2.11738 A40 2.05698 -0.00000 0.00000 0.00000 0.00000 2.05698 A41 2.11133 0.00000 0.00000 -0.00000 -0.00000 2.11133 A42 2.11337 0.00000 0.00000 -0.00000 -0.00000 2.11337 A43 2.22921 0.00000 0.00000 -0.00000 -0.00000 2.22921 A44 2.04357 -0.00000 0.00000 0.00000 0.00000 2.04357 A45 2.01020 -0.00000 0.00000 -0.00000 -0.00000 2.01020 A46 1.96628 -0.00000 0.00000 -0.00000 -0.00000 1.96628 A47 2.19193 0.00000 0.00000 0.00000 0.00000 2.19193 A48 2.12377 -0.00000 0.00000 -0.00000 -0.00000 2.12377 A49 1.94757 0.00000 0.00000 0.00000 0.00000 1.94758 A50 2.10236 -0.00000 0.00000 -0.00000 -0.00000 2.10236 A51 2.23321 0.00000 0.00000 0.00000 0.00000 2.23321 A52 1.99908 -0.00000 0.00000 -0.00000 -0.00000 1.99908 A53 2.09328 -0.00000 0.00000 -0.00000 -0.00000 2.09328 A54 2.19076 0.00000 0.00000 0.00000 0.00000 2.19076 A55 2.12246 -0.00000 0.00000 0.00000 0.00000 2.12246 A56 2.08037 -0.00000 0.00000 -0.00000 -0.00000 2.08037 A57 2.08036 0.00000 0.00000 -0.00000 -0.00000 2.08036 A58 2.10554 -0.00000 0.00000 0.00000 0.00000 2.10554 A59 2.10442 0.00000 0.00000 0.00000 0.00000 2.10442 A60 2.07321 -0.00000 0.00000 -0.00000 -0.00000 2.07321 A61 2.08986 0.00000 0.00000 0.00000 0.00000 2.08986 A62 2.10170 -0.00000 0.00000 -0.00000 -0.00000 2.10170 A63 2.09162 0.00000 0.00000 0.00000 0.00000 2.09162 A64 2.09527 0.00000 0.00000 -0.00000 -0.00000 2.09527 A65 2.09238 -0.00000 0.00000 0.00000 0.00000 2.09238 A66 2.09554 -0.00000 0.00000 0.00000 0.00000 2.09554 A67 2.09022 -0.00000 0.00000 0.00000 0.00000 2.09022 A68 2.09117 0.00000 0.00000 0.00000 0.00000 2.09117 A69 2.10179 -0.00000 0.00000 -0.00000 -0.00000 2.10179 A70 2.10512 -0.00000 0.00000 0.00000 0.00000 2.10512 A71 2.07568 0.00000 0.00000 -0.00000 -0.00000 2.07568 A72 2.10239 0.00000 0.00000 -0.00000 -0.00000 2.10239 A73 3.14039 -0.00000 0.00000 -0.00000 -0.00000 3.14039 A74 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D1 -0.00331 0.00000 0.00000 0.00000 0.00000 -0.00331 D2 3.08612 -0.00000 0.00000 -0.00000 -0.00000 3.08612 D3 -0.00231 -0.00000 0.00000 0.00000 0.00000 -0.00231 D4 3.13036 0.00000 0.00000 0.00001 0.00001 3.13037 D5 -2.86311 -0.00000 0.00000 -0.00000 -0.00000 -2.86312 D6 -0.79163 -0.00000 0.00000 -0.00000 -0.00000 -0.79163 D7 1.27285 0.00000 0.00000 -0.00000 -0.00000 1.27285 D8 0.00408 -0.00000 0.00000 -0.00000 -0.00000 0.00408 D9 3.13865 -0.00000 0.00000 -0.00000 -0.00000 3.13865 D10 -0.01312 0.00000 0.00000 0.00000 0.00000 -0.01312 D11 3.13016 0.00000 0.00000 0.00000 0.00000 3.13016 D12 -0.01427 -0.00000 0.00000 0.00000 0.00000 -0.01427 D13 -3.02741 -0.00000 0.00000 -0.00000 -0.00000 -3.02741 D14 0.00631 0.00000 0.00000 0.00000 0.00000 0.00631 D15 -3.12838 0.00000 0.00000 0.00000 0.00000 -3.12838 D16 0.01816 -0.00000 0.00000 -0.00000 -0.00000 0.01816 D17 -3.12503 -0.00000 0.00000 -0.00000 -0.00000 -3.12503 D18 3.01664 0.00000 0.00000 0.00000 0.00000 3.01664 D19 -0.12655 0.00000 0.00000 0.00000 0.00000 -0.12655 D20 1.74106 0.00000 0.00000 0.00000 0.00000 1.74106 D21 -0.36561 -0.00000 0.00000 0.00000 0.00000 -0.36561 D22 -2.45820 0.00000 0.00000 0.00000 0.00000 -2.45820 D23 -1.24411 -0.00000 0.00000 -0.00000 -0.00000 -1.24411 D24 2.93240 -0.00000 0.00000 -0.00000 -0.00000 2.93240 D25 0.83981 0.00000 0.00000 -0.00000 -0.00000 0.83981 D26 0.00822 -0.00000 0.00000 -0.00000 -0.00000 0.00822 D27 -3.08352 0.00000 0.00000 -0.00000 -0.00000 -3.08352 D28 -0.01022 -0.00000 0.00000 0.00000 0.00000 -0.01022 D29 -3.14069 -0.00000 0.00000 -0.00000 -0.00000 -3.14069 D30 1.21083 0.00000 0.00000 -0.00000 -0.00000 1.21083 D31 -0.87924 0.00000 0.00000 0.00000 0.00000 -0.87924 D32 -2.93236 -0.00000 0.00000 -0.00000 -0.00000 -2.93236 D33 -2.99446 0.00000 0.00000 -0.00000 -0.00000 -2.99446 D34 1.19865 0.00000 0.00000 0.00000 0.00000 1.19865 D35 -0.85447 -0.00000 0.00000 -0.00000 -0.00000 -0.85447 D36 -0.89297 -0.00000 0.00000 -0.00000 -0.00000 -0.89297 D37 -2.98304 -0.00000 0.00000 -0.00000 -0.00000 -2.98304 D38 1.24702 -0.00000 0.00000 -0.00000 -0.00000 1.24702 D39 -0.07081 -0.00000 0.00000 -0.00000 -0.00000 -0.07082 D40 -3.11477 -0.00000 0.00000 -0.00000 -0.00000 -3.11477 D41 1.95042 -0.00000 0.00000 -0.00000 -0.00000 1.95042 D42 -1.09354 -0.00000 0.00000 -0.00000 -0.00000 -1.09354 D43 -2.20288 -0.00000 0.00000 -0.00000 -0.00000 -2.20289 D44 1.03634 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0.00000 0.00000 -3.13603 D63 -3.10264 0.00000 0.00000 0.00000 0.00000 -3.10264 D64 0.10829 0.00000 0.00000 -0.00000 -0.00000 0.10828 D65 0.10687 0.00000 0.00000 -0.00000 -0.00000 0.10687 D66 -2.96539 -0.00000 0.00000 -0.00000 -0.00000 -2.96539 D67 -0.04617 0.00000 0.00000 0.00000 0.00000 -0.04617 D68 3.02264 0.00000 0.00000 0.00000 0.00000 3.02264 D69 3.03001 0.00000 0.00000 -0.00000 -0.00000 3.03001 D70 -0.05150 0.00000 0.00000 0.00000 0.00000 -0.05150 D71 0.09394 -0.00000 0.00000 -0.00000 -0.00000 0.09394 D72 -3.10423 -0.00000 0.00000 -0.00000 -0.00000 -3.10423 D73 -3.07043 -0.00000 0.00000 -0.00000 -0.00000 -3.07043 D74 0.01459 -0.00000 0.00000 -0.00000 -0.00000 0.01459 D75 0.00763 0.00000 0.00000 -0.00000 -0.00000 0.00762 D76 3.13737 0.00000 0.00000 0.00000 0.00000 3.13738 D77 -3.12421 -0.00000 0.00000 -0.00001 -0.00001 -3.12422 D78 0.00554 -0.00000 0.00000 -0.00000 -0.00000 0.00554 D79 -3.06104 -0.00000 0.00000 -0.00007 -0.00007 -3.06111 D80 0.08040 -0.00000 0.00000 -0.00007 -0.00007 0.08033 D81 0.09299 -0.00000 0.00000 -0.00008 -0.00008 0.09291 D82 -3.04876 -0.00000 0.00000 -0.00007 -0.00007 -3.04883 D83 -3.13844 -0.00000 0.00000 -0.00000 -0.00000 -3.13844 D84 0.01038 -0.00000 0.00000 -0.00001 -0.00001 0.01037 D85 0.00331 0.00000 0.00000 -0.00000 -0.00000 0.00330 D86 -3.13106 -0.00000 0.00000 -0.00001 -0.00001 -3.13107 D87 3.13867 0.00000 0.00000 0.00000 0.00000 3.13867 D88 -0.00176 0.00000 0.00000 0.00000 0.00000 -0.00176 D89 -0.00307 0.00000 0.00000 0.00000 0.00000 -0.00307 D90 3.13968 -0.00000 0.00000 0.00000 0.00000 3.13969 D91 -0.00119 -0.00000 0.00000 0.00000 0.00000 -0.00119 D92 -3.14033 -0.00000 0.00000 -0.00000 -0.00000 -3.14033 D93 3.13330 -0.00000 0.00000 0.00001 0.00001 3.13331 D94 -0.00583 0.00000 0.00000 0.00000 0.00000 -0.00582 D95 -0.00119 0.00000 0.00000 0.00000 0.00000 -0.00119 D96 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 D97 3.13796 0.00000 0.00000 0.00000 0.00000 3.13796 D98 -0.00250 0.00000 0.00000 0.00000 0.00000 -0.00250 D99 0.00142 0.00000 0.00000 -0.00000 -0.00000 0.00142 D100 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D101 -3.14131 -0.00000 0.00000 0.00000 0.00000 -3.14131 D102 -0.00054 0.00000 0.00000 0.00000 0.00000 -0.00054 D103 0.00073 -0.00000 0.00000 -0.00000 -0.00000 0.00073 D104 3.14114 0.00000 0.00000 -0.00000 -0.00000 3.14114 D105 -3.14003 -0.00000 0.00000 -0.00000 -0.00000 -3.14003 D106 0.00038 0.00000 0.00000 -0.00000 -0.00000 0.00038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000253 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-9.524476D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230432 5.330084 7.763599 2 9 0 -0.203576 7.355412 1.467811 3 9 0 3.054915 10.102383 4.835538 4 8 0 2.795749 5.892483 5.092402 5 1 0 1.848590 5.713658 5.056491 6 7 0 4.825384 6.250019 1.486286 7 7 0 4.794775 8.246454 2.543003 8 7 0 4.713263 7.233251 3.433532 9 7 0 1.924304 7.702738 8.770838 10 7 0 -0.168170 9.200038 15.905343 11 6 0 4.864257 7.603946 1.395709 12 6 0 4.719677 6.055161 2.783240 13 6 0 4.478083 7.503278 4.826040 14 6 0 2.992690 7.285283 5.184377 15 6 0 2.086289 8.055936 4.170263 16 6 0 1.291249 7.347085 3.270547 17 6 0 0.557312 8.048020 2.330697 18 6 0 0.529590 9.442630 2.312415 19 6 0 1.357701 10.111247 3.179555 20 6 0 2.140987 9.441469 4.067294 21 6 0 2.641607 7.810413 6.510101 22 6 0 2.259317 7.094469 7.629693 23 6 0 1.765558 5.490816 9.380490 24 6 0 1.654982 6.829081 9.751421 25 6 0 1.266453 7.316552 11.080809 26 6 0 1.070421 6.442313 12.152834 27 6 0 0.701199 6.922702 13.394978 28 6 0 0.523255 8.296112 13.582260 29 6 0 0.719756 9.179050 12.516722 30 6 0 1.088549 8.688661 11.278707 31 6 0 0.141670 8.795879 14.864535 32 1 0 4.952240 8.129961 0.460009 33 1 0 4.647796 5.111003 3.294412 34 1 0 1.281018 6.268613 3.235134 35 1 0 -0.185333 9.941245 1.667074 36 1 0 2.660952 8.883478 6.635184 37 1 0 1.585647 4.618592 9.986069 38 1 0 1.211335 5.378258 12.027244 39 1 0 0.551736 6.243770 14.221548 40 1 0 0.581705 10.239939 12.665858 41 1 0 1.242924 9.360581 10.447646 42 1 0 4.763416 8.531832 5.012635 43 1 0 5.075299 6.832108 5.440658 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.047219 0.000000 3 F 5.659342 5.431869 0.000000 4 O 2.787682 4.926842 4.225684 0.000000 5 H 2.760682 4.448075 4.556857 0.964561 0.000000 6 N 6.854540 5.149046 5.403032 4.153471 4.679247 7 N 6.506588 5.189751 3.424515 4.004587 4.627384 8 N 5.341908 5.296630 3.598285 2.868164 3.626226 9 N 2.595714 7.614638 4.745857 4.191340 4.214089 10 N 9.328334 14.554938 11.564734 11.689501 11.572370 11 C 7.256549 5.074437 4.620425 4.568738 5.105758 12 C 5.614807 5.259224 4.833566 3.010015 3.677967 13 C 4.289984 5.763463 2.963248 2.344325 3.189057 14 C 3.325090 4.902438 2.839298 1.409658 1.948159 15 C 4.512551 3.610743 2.359825 2.456462 2.515585 16 C 5.013769 2.341886 3.626484 2.774625 2.483608 17 C 6.301026 1.342844 4.090558 4.157397 3.814000 18 C 7.037137 2.367988 3.630247 5.046518 4.814037 19 C 6.680916 3.600317 2.371265 4.850251 4.806522 20 C 5.529391 4.075037 1.364651 3.751648 3.867892 21 C 2.809333 5.807476 2.868468 2.389997 2.671748 22 C 1.769695 6.640988 4.181844 2.858387 2.949017 23 C 1.690052 8.364490 6.601937 4.428355 4.330533 24 C 2.555302 8.505848 6.069614 4.887231 4.829495 25 C 3.984871 9.724826 7.068441 6.342535 6.261035 26 C 4.674191 10.799377 8.418857 7.288949 7.175972 27 C 6.048753 11.969259 9.429441 8.624457 8.503449 28 C 6.750451 12.172637 9.283160 9.111496 9.006349 29 C 6.299909 11.236398 8.081218 8.380442 8.302906 30 C 4.993988 9.985030 6.883286 7.000251 6.938608 31 C 8.173001 13.478366 10.524957 10.534155 10.421678 32 H 8.281907 5.310182 5.160963 5.578156 6.049695 33 H 5.085792 5.648863 5.461338 2.696953 3.362093 34 H 4.721146 2.551192 4.517277 2.425969 1.986821 35 H 8.016629 2.593563 4.534792 6.083765 5.787701 36 H 3.753036 6.102644 2.208996 3.368145 3.633176 37 H 2.421020 9.124265 7.665420 5.199531 5.056584 38 H 4.384010 10.835715 8.799816 7.132098 7.007851 39 H 6.734830 12.824354 10.452367 9.407460 9.271521 40 H 7.131418 11.590230 8.212771 9.008863 8.943975 41 H 4.942083 9.313995 5.943848 6.566400 6.536928 42 H 4.922906 6.214560 2.327438 3.293059 4.054656 43 H 3.968048 6.627510 3.891378 2.490086 3.436593 6 7 8 9 10 6 N 0.000000 7 N 2.259058 0.000000 8 N 2.184281 1.351394 0.000000 9 N 7.974419 6.879037 6.040327 0.000000 10 N 15.541795 14.286086 13.536717 7.584294 0.000000 11 C 1.357510 1.316787 2.076760 7.940127 15.440282 12 C 1.315764 2.205701 1.345665 6.810283 14.351686 13 C 3.584025 2.421747 1.437812 4.703510 12.133326 14 C 4.255164 3.338895 2.455308 3.765424 11.340036 15 C 4.238833 3.165464 2.849662 4.616956 12.004319 16 C 4.108193 3.689564 3.427784 5.548013 12.853070 17 C 4.707683 4.247416 4.376302 6.592670 13.642744 18 C 5.415635 4.435742 4.862240 6.832546 13.612987 19 C 5.459035 3.961834 4.427997 6.114278 12.849290 20 C 4.904381 3.285440 3.448838 5.019309 12.063577 21 C 5.695826 4.534769 3.753685 2.374247 9.904366 22 C 6.711128 5.799140 4.863011 1.335828 8.877640 23 C 8.500434 7.970001 6.862314 2.299885 7.750570 24 C 8.871258 7.989276 7.030801 1.340654 6.842227 25 C 10.288749 9.284821 8.388581 2.432668 5.374177 26 C 11.309818 10.463010 9.482727 3.708866 4.818763 27 C 12.620553 11.673690 10.743533 4.846350 3.499141 28 C 13.000285 11.836957 11.030980 5.046267 2.586864 29 C 12.128723 10.814369 10.111309 4.202628 3.503085 30 C 10.761153 9.499693 8.763763 2.821336 4.821474 31 C 14.401254 13.182314 12.410040 6.442506 1.158718 32 H 2.145581 2.092183 3.114969 8.855551 16.307115 33 H 2.144345 3.227579 2.127810 6.642721 14.104939 34 H 3.952384 4.091135 3.570741 5.754524 13.085396 35 H 6.226164 5.333015 5.869399 7.741120 14.257559 36 H 6.175033 4.658857 4.145577 2.549081 9.697421 37 H 9.241416 8.880265 7.717134 3.332180 7.687868 38 H 11.177348 10.536527 9.463423 4.063952 5.616822 39 H 13.433205 12.585806 11.605114 5.807131 3.477492 40 H 12.605995 11.144332 10.552052 4.838507 3.483958 41 H 10.139802 8.737294 8.109660 2.454467 5.639452 42 H 4.200672 2.486263 2.045090 4.782473 11.975731 43 H 4.004790 3.236583 2.078591 4.666569 11.941972 11 12 13 14 15 11 C 0.000000 12 C 2.084437 0.000000 13 C 3.453467 2.515639 0.000000 14 C 4.237725 3.203302 1.543477 0.000000 15 C 3.952157 3.586316 2.540896 1.563297 0.000000 16 C 4.043190 3.696032 3.549629 2.561536 1.394291 17 C 4.429581 4.636978 4.679308 3.828358 2.392036 18 C 4.796921 5.408646 5.066556 4.355362 2.792460 19 C 4.665255 5.283160 4.387391 3.831263 2.395129 20 C 4.234390 4.445843 3.129585 2.573405 1.390431 21 C 5.580305 4.613976 2.510585 1.468525 2.417334 22 C 6.775532 5.533682 3.598683 2.560042 3.594720 23 C 8.821789 7.250449 5.670168 4.725814 5.816285 24 C 8.984308 7.651592 5.716976 4.780740 5.730666 25 C 10.335761 9.075545 7.033603 6.144004 6.998177 26 C 11.465527 10.062617 8.149829 7.277713 8.207144 27 C 12.719182 11.380236 9.382357 8.532078 9.396705 28 C 12.955131 11.800451 9.640573 8.811602 9.543923 29 C 11.972250 10.977191 8.722375 7.906697 8.531833 30 C 10.635141 9.606944 7.384510 6.537284 7.205956 31 C 14.322458 13.207095 11.011207 10.203708 10.894793 32 H 1.077018 3.123505 4.436190 5.183914 4.688830 33 H 3.141129 1.076057 2.845640 3.322474 4.000132 34 H 4.243371 3.474787 3.778439 2.786214 2.171969 35 H 5.570904 6.356618 6.137605 5.433727 3.870479 36 H 5.826136 5.203384 2.912031 2.183832 2.662875 37 H 9.667259 7.985400 6.581299 5.669854 6.774185 38 H 11.459802 9.910513 8.188082 7.323578 8.346715 39 H 13.599634 12.175475 10.260513 9.418782 10.327978 40 H 12.341190 11.502231 9.172449 8.397345 8.899932 41 H 9.906431 9.041943 6.746724 5.922039 6.466754 42 H 3.735410 3.332568 1.083584 2.172291 2.846590 43 H 4.123334 2.791412 1.088527 2.146697 3.470712 16 17 18 19 20 16 C 0.000000 17 C 1.383217 0.000000 18 C 2.426819 1.395005 0.000000 19 C 2.766457 2.370251 1.372861 0.000000 20 C 2.396520 2.732306 2.382478 1.360228 0.000000 21 C 3.540177 4.676340 4.974466 4.246738 2.979643 22 C 4.472485 5.646719 6.064591 5.451384 4.267681 23 C 6.403288 7.595967 8.191589 7.743792 6.631640 24 C 6.511709 7.599857 7.964669 7.351898 6.274557 25 C 7.810362 8.809222 9.052509 8.381436 7.380344 26 C 8.930980 9.965739 10.301856 9.698626 8.690052 27 C 10.150486 11.122291 11.366736 10.721598 9.768462 28 C 10.383732 11.254349 11.328016 10.592794 9.719232 29 C 9.443223 10.249913 10.209482 9.405246 8.572140 30 C 8.122287 8.986630 9.015281 8.227542 7.326583 31 C 11.740575 12.563007 12.574756 11.821492 10.999748 32 H 4.681332 4.777194 4.971352 4.923630 4.757699 33 H 4.033242 5.127073 6.056974 5.986681 5.063040 34 H 1.079101 2.123216 3.389754 3.843800 3.391025 35 H 3.388375 2.139210 1.084526 2.167361 3.379733 36 H 3.944284 4.863322 4.851978 3.891947 2.678764 37 H 7.254625 8.451222 9.125325 8.749277 7.655092 38 H 8.975656 10.078610 10.552810 10.035148 8.985251 39 H 11.031256 12.026956 12.331287 11.727428 10.763822 40 H 9.856163 10.565068 10.384229 9.518860 8.775205 41 H 7.454345 8.250923 8.166857 7.307655 6.443753 42 H 4.061335 5.011804 5.103531 4.177754 2.932277 43 H 4.392451 5.618052 6.104441 5.448475 4.159938 21 22 23 24 25 21 C 0.000000 22 C 1.382826 0.000000 23 C 3.793036 2.425034 0.000000 24 C 3.527406 2.222022 1.393115 0.000000 25 C 4.798575 3.597958 2.544308 1.468284 0.000000 26 C 6.015044 4.722032 3.012384 2.501617 1.397126 27 C 7.207964 5.974592 4.393094 3.767489 2.414540 28 C 7.398564 6.315926 5.202680 4.255387 2.787317 29 C 6.453385 5.531616 4.953052 3.747518 2.414461 30 C 5.091455 4.150596 3.779918 2.472142 1.397675 31 C 8.775955 7.728012 6.605695 5.683515 4.215462 32 H 6.484192 7.728418 9.833361 9.944573 11.271559 33 H 4.653199 5.332319 6.744768 7.321318 8.770742 34 H 3.867009 4.577254 6.213304 6.551028 7.915366 35 H 5.998912 7.045088 9.116417 8.856014 9.880036 36 H 1.080505 2.085884 4.455175 3.865676 4.915635 37 H 4.835816 3.483720 1.076972 2.223989 2.929049 38 H 6.196767 4.835504 2.706500 2.735156 2.157721 39 H 8.141765 6.862366 5.047390 4.641312 3.394985 40 H 6.931028 6.170197 5.894856 4.613006 3.395210 41 H 4.456859 3.756219 4.048092 2.657633 2.139977 42 H 2.695353 3.896860 6.108443 5.917585 7.108333 43 H 2.832605 3.576376 5.317492 5.502841 6.822998 26 27 28 29 30 26 C 0.000000 27 C 1.382035 0.000000 28 C 2.404001 1.397495 0.000000 29 C 2.783004 2.421319 1.397700 0.000000 30 C 2.410499 2.783389 2.404165 1.381727 0.000000 31 C 3.708796 2.445702 1.428146 2.448107 3.710288 32 H 12.435386 13.669024 13.850523 12.821030 11.501499 33 H 9.645810 10.994513 11.532414 10.818017 9.445467 34 H 8.921878 10.197375 10.571092 9.743384 8.401949 35 H 11.125224 12.142539 12.049075 10.913981 9.776258 36 H 6.239674 7.306167 7.292229 6.200652 4.906394 37 H 2.878591 4.208543 5.252182 5.286941 4.299242 38 H 1.080668 2.125146 3.377188 3.863581 3.396197 39 H 2.141969 1.080049 2.149792 3.398608 3.863415 40 H 3.863159 3.398522 2.149807 1.080178 2.141855 41 H 3.384334 3.863093 3.387746 2.141899 1.079801 42 H 8.305826 9.452755 9.564152 8.548766 7.265873 43 H 7.825874 9.078115 9.441933 8.634210 7.309158 31 32 33 34 35 31 C 0.000000 32 H 15.201164 0.000000 33 H 12.951881 4.152184 0.000000 34 H 11.955256 4.964252 3.560726 0.000000 35 H 13.251104 5.579643 7.024144 4.254083 0.000000 36 H 8.606780 6.629523 5.416630 4.505783 5.822571 37 H 6.582873 10.696236 7.375466 6.956327 10.033577 38 H 4.568866 12.464636 9.388452 8.837352 11.406342 39 H 2.663615 14.570590 11.724468 11.010620 13.108371 40 H 2.667043 13.135309 11.430796 10.256658 11.029543 41 H 4.586999 10.725033 8.990040 7.847423 8.914905 42 H 10.885320 4.574227 3.829846 4.517606 6.137535 43 H 10.816957 5.148439 2.784121 4.424752 7.181986 36 37 38 39 40 36 H 0.000000 37 H 5.529372 0.000000 38 H 6.592591 2.209886 0.000000 39 H 8.304803 4.652897 2.449317 0.000000 40 H 6.521678 6.307829 4.943703 4.288407 0.000000 41 H 4.095521 4.776711 4.284277 4.943135 2.476075 42 H 2.678932 7.081434 8.471543 10.381597 8.886854 43 H 3.385866 6.143133 7.773481 9.895089 9.165655 41 42 43 41 H 0.000000 42 H 6.528402 0.000000 43 H 6.793395 1.780319 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3366377 0.0584630 0.0557307 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.4820856784 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.4468397012 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-47478.chk" B after Tr= 0.000056 -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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 361. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2047 644. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 361. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2710 1645. Error on total polarization charges = 0.00602 SCF Done: E(RPW6B95D3) = -1756.79213802 A.U. after 5 cycles NFock= 5 Conv=0.81D-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 -0.000000553 -0.000000087 -0.000000239 2 9 -0.000000976 0.000001148 0.000000410 3 9 0.000000422 -0.000000162 0.000000004 4 8 -0.000000891 -0.000000039 -0.000000206 5 1 -0.000000880 0.000000231 -0.000000094 6 7 -0.000001335 -0.000000483 -0.000000499 7 7 -0.000000523 -0.000000522 -0.000000392 8 7 -0.000000706 -0.000000562 -0.000000414 9 7 0.000000333 -0.000000047 0.000000035 10 7 0.000002015 0.000000131 0.000000506 11 6 -0.000000931 -0.000000505 -0.000000442 12 6 -0.000001193 -0.000000532 -0.000000590 13 6 -0.000000385 -0.000000589 -0.000000440 14 6 -0.000000293 -0.000000291 -0.000000067 15 6 -0.000000371 0.000000388 -0.000000013 16 6 -0.000000718 0.000000481 0.000000135 17 6 -0.000000650 0.000000698 0.000000257 18 6 -0.000000159 0.000000889 0.000000400 19 6 0.000000238 0.000000462 0.000000382 20 6 0.000000120 0.000000230 0.000000120 21 6 0.000000005 -0.000000125 -0.000000073 22 6 -0.000000007 -0.000000067 -0.000000056 23 6 -0.000000270 -0.000000023 -0.000000022 24 6 0.000000241 -0.000000029 0.000000009 25 6 0.000000630 0.000000013 0.000000141 26 6 0.000000515 -0.000000000 0.000000129 27 6 0.000000908 0.000000045 0.000000212 28 6 0.000001342 0.000000084 0.000000337 29 6 0.000001427 0.000000045 0.000000337 30 6 0.000001071 0.000000058 0.000000277 31 6 0.000001736 0.000000086 0.000000388 32 1 -0.000000916 -0.000000445 -0.000000424 33 1 -0.000001399 -0.000000546 -0.000000583 34 1 -0.000001035 0.000000534 0.000000058 35 1 -0.000000159 0.000001112 0.000000539 36 1 0.000000379 -0.000000141 -0.000000011 37 1 -0.000000444 -0.000000044 -0.000000095 38 1 0.000000174 -0.000000056 0.000000008 39 1 0.000000813 0.000000020 0.000000178 40 1 0.000001797 0.000000102 0.000000442 41 1 0.000001137 0.000000042 0.000000270 42 1 -0.000000016 -0.000000688 -0.000000370 43 1 -0.000000493 -0.000000819 -0.000000540 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002015 RMS 0.000000594 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000101 RMS 0.000000027 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= -8.19D-12 DEPred=-9.52D-12 R= 8.59D-01 Trust test= 8.59D-01 RLast= 1.48D-04 DXMaxT set to 6.31D-02 ITU= 0 0 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 0 0 1 1 0 -1 1 0 Eigenvalues --- 0.00094 0.00350 0.00563 0.00668 0.01104 Eigenvalues --- 0.01193 0.01493 0.01530 0.01611 0.01839 Eigenvalues --- 0.01865 0.01876 0.01954 0.02080 0.02119 Eigenvalues --- 0.02122 0.02141 0.02182 0.02188 0.02216 Eigenvalues --- 0.02225 0.02228 0.02253 0.02256 0.02260 Eigenvalues --- 0.02302 0.02356 0.02425 0.02507 0.02531 Eigenvalues --- 0.02617 0.03444 0.04269 0.05242 0.05412 Eigenvalues --- 0.05614 0.06195 0.06395 0.07174 0.07442 Eigenvalues --- 0.08119 0.08162 0.09283 0.12722 0.13106 Eigenvalues --- 0.15544 0.15727 0.15834 0.15938 0.15975 Eigenvalues --- 0.16002 0.16003 0.16014 0.16035 0.16135 Eigenvalues --- 0.16217 0.16432 0.19784 0.21587 0.22053 Eigenvalues --- 0.22856 0.23043 0.23314 0.23605 0.23764 Eigenvalues --- 0.23930 0.24283 0.24788 0.24888 0.24937 Eigenvalues --- 0.25084 0.25466 0.25861 0.26192 0.26436 Eigenvalues --- 0.27578 0.30268 0.32692 0.34187 0.34696 Eigenvalues --- 0.34912 0.35431 0.35525 0.35794 0.35864 Eigenvalues --- 0.35882 0.35917 0.35965 0.36063 0.36239 Eigenvalues --- 0.36349 0.36513 0.36988 0.38687 0.40087 Eigenvalues --- 0.40463 0.41142 0.41527 0.42415 0.42980 Eigenvalues --- 0.43900 0.44676 0.45076 0.46038 0.46230 Eigenvalues --- 0.46988 0.47267 0.47475 0.47531 0.49583 Eigenvalues --- 0.49881 0.51409 0.52293 0.52663 0.53905 Eigenvalues --- 0.54203 0.54314 0.54841 0.55955 0.56953 Eigenvalues --- 0.60970 0.67481 1.28764 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-1.61685248D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.39576 0.60424 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002577 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34424 0.00000 0.00000 0.00000 0.00000 3.34424 R2 3.19374 0.00000 0.00000 0.00000 0.00000 3.19374 R3 2.53761 -0.00000 -0.00000 -0.00000 -0.00000 2.53761 R4 2.57882 -0.00000 -0.00000 0.00000 -0.00000 2.57882 R5 1.82276 -0.00000 -0.00000 -0.00000 -0.00000 1.82276 R6 2.66387 -0.00000 -0.00000 0.00000 -0.00000 2.66387 R7 2.56532 -0.00000 -0.00000 0.00000 -0.00000 2.56532 R8 2.48643 -0.00000 -0.00000 -0.00000 -0.00000 2.48643 R9 2.55376 -0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48837 -0.00000 0.00000 -0.00000 -0.00000 2.48837 R11 2.54294 0.00000 0.00000 0.00000 0.00000 2.54294 R12 2.71707 -0.00000 -0.00000 -0.00000 -0.00000 2.71707 R13 2.52435 -0.00000 0.00000 0.00000 0.00000 2.52435 R14 2.53347 0.00000 -0.00000 -0.00000 -0.00000 2.53347 R15 2.18966 0.00000 -0.00000 0.00000 0.00000 2.18966 R16 2.03527 -0.00000 0.00000 -0.00000 -0.00000 2.03527 R17 2.03345 0.00000 0.00000 -0.00000 0.00000 2.03345 R18 2.91675 -0.00000 -0.00000 0.00000 -0.00000 2.91675 R19 2.04768 0.00000 0.00000 0.00000 0.00000 2.04768 R20 2.05702 -0.00000 0.00000 -0.00000 0.00000 2.05702 R21 2.95420 0.00000 0.00000 0.00000 0.00000 2.95420 R22 2.77511 -0.00000 -0.00000 0.00000 -0.00000 2.77511 R23 2.63483 0.00000 0.00000 -0.00000 0.00000 2.63483 R24 2.62753 -0.00000 -0.00000 -0.00000 -0.00000 2.62753 R25 2.61390 -0.00000 -0.00000 0.00000 -0.00000 2.61390 R26 2.03921 -0.00000 0.00000 -0.00000 -0.00000 2.03921 R27 2.63618 0.00000 0.00000 0.00000 0.00000 2.63618 R28 2.59433 0.00000 -0.00000 0.00000 -0.00000 2.59433 R29 2.04946 0.00000 0.00000 -0.00000 0.00000 2.04946 R30 2.57046 -0.00000 0.00000 -0.00000 -0.00000 2.57046 R31 2.61316 -0.00000 0.00000 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D95 -0.00119 -0.00000 -0.00000 0.00000 -0.00000 -0.00119 D96 3.14154 -0.00000 -0.00000 0.00000 -0.00000 3.14154 D97 3.13796 -0.00000 -0.00000 -0.00000 -0.00000 3.13796 D98 -0.00250 -0.00000 -0.00000 0.00000 -0.00000 -0.00250 D99 0.00142 -0.00000 0.00000 -0.00000 0.00000 0.00142 D100 -3.14100 -0.00000 -0.00000 0.00000 0.00000 -3.14100 D101 -3.14131 -0.00000 -0.00000 -0.00000 -0.00000 -3.14131 D102 -0.00054 -0.00000 -0.00000 -0.00000 -0.00000 -0.00054 D103 0.00073 0.00000 0.00000 0.00000 0.00000 0.00073 D104 3.14114 -0.00000 0.00000 0.00000 0.00000 3.14114 D105 -3.14003 0.00000 0.00000 -0.00000 0.00000 -3.14003 D106 0.00038 -0.00000 0.00000 0.00000 0.00000 0.00038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000156 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.333041D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230421 5.330083 7.763597 2 9 0 -0.203581 7.355433 1.467817 3 9 0 3.054936 10.102380 4.835540 4 8 0 2.795743 5.892481 5.092400 5 1 0 1.848583 5.713662 5.056489 6 7 0 4.825375 6.250011 1.486282 7 7 0 4.794779 8.246444 2.543003 8 7 0 4.713262 7.233241 3.433530 9 7 0 1.924307 7.702738 8.770838 10 7 0 -0.168176 9.200036 15.905341 11 6 0 4.864256 7.603938 1.395708 12 6 0 4.719669 6.055152 2.783237 13 6 0 4.478086 7.503267 4.826039 14 6 0 2.992692 7.285280 5.184378 15 6 0 2.086295 8.055940 4.170265 16 6 0 1.291248 7.347095 3.270550 17 6 0 0.557314 8.048035 2.330702 18 6 0 0.529601 9.442645 2.312421 19 6 0 1.357718 10.111256 3.179560 20 6 0 2.141001 9.441473 4.067297 21 6 0 2.641613 7.810411 6.510102 22 6 0 2.259317 7.094468 7.629692 23 6 0 1.765548 5.490817 9.380487 24 6 0 1.654980 6.829082 9.751420 25 6 0 1.266452 7.316553 11.080808 26 6 0 1.070464 6.442317 12.152844 27 6 0 0.701241 6.922706 13.394988 28 6 0 0.523252 8.296111 13.582259 29 6 0 0.719709 9.179046 12.516709 30 6 0 1.088503 8.688658 11.278695 31 6 0 0.141665 8.795878 14.864533 32 1 0 4.952240 8.129953 0.460008 33 1 0 4.647783 5.110994 3.294407 34 1 0 1.281010 6.268623 3.235136 35 1 0 -0.185320 9.941266 1.667083 36 1 0 2.660965 8.883476 6.635186 37 1 0 1.585627 4.618594 9.986065 38 1 0 1.211417 5.378266 12.027263 39 1 0 0.551814 6.243777 14.221567 40 1 0 0.581622 10.239931 12.665837 41 1 0 1.242845 9.360575 10.447625 42 1 0 4.763425 8.531819 5.012635 43 1 0 5.075299 6.832093 5.440655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.047215 0.000000 3 F 5.659342 5.431870 0.000000 4 O 2.787682 4.926842 4.225684 0.000000 5 H 2.760682 4.448073 4.556858 0.964561 0.000000 6 N 6.854541 5.149048 5.403030 4.153471 4.679245 7 N 6.506589 5.189753 3.424512 4.004587 4.627383 8 N 5.341909 5.296632 3.598283 2.868164 3.626225 9 N 2.595714 7.614633 4.745858 4.191340 4.214089 10 N 9.328333 14.554927 11.564738 11.689500 11.572368 11 C 7.256550 5.074439 4.620422 4.568738 5.105757 12 C 5.614808 5.259225 4.833564 3.010015 3.677965 13 C 4.289986 5.763464 2.963247 2.344325 3.189057 14 C 3.325090 4.902439 2.839298 1.409658 1.948159 15 C 4.512549 3.610743 2.359825 2.456462 2.515585 16 C 5.013766 2.341886 3.626484 2.774625 2.483607 17 C 6.301023 1.342844 4.090558 4.157398 3.813999 18 C 7.037135 2.367988 3.630247 5.046518 4.814036 19 C 6.680914 3.600317 2.371265 4.850251 4.806521 20 C 5.529390 4.075037 1.364650 3.751648 3.867892 21 C 2.809333 5.807475 2.868469 2.389997 2.671749 22 C 1.769695 6.640984 4.181845 2.858387 2.949017 23 C 1.690052 8.364485 6.601937 4.428355 4.330533 24 C 2.555302 8.505843 6.069615 4.887231 4.829494 25 C 3.984870 9.724819 7.068442 6.342534 6.261035 26 C 4.674190 10.799387 8.418855 7.288949 7.175978 27 C 6.048752 11.969267 9.429440 8.624457 8.503454 28 C 6.750450 12.172627 9.283163 9.111496 9.006347 29 C 6.299908 11.236371 8.081224 8.380441 8.302899 30 C 4.993987 9.985003 6.883292 7.000251 6.938599 31 C 8.173000 13.478355 10.524960 10.534155 10.421677 32 H 8.281907 5.310184 5.160960 5.578155 6.049694 33 H 5.085793 5.648865 5.461336 2.696953 3.362092 34 H 4.721143 2.551192 4.517277 2.425970 1.986818 35 H 8.016626 2.593563 4.534792 6.083765 5.787700 36 H 3.753036 6.102642 2.208996 3.368145 3.633177 37 H 2.421021 9.124259 7.665421 5.199531 5.056584 38 H 4.384009 10.835741 8.799811 7.132098 7.007863 39 H 6.734830 12.824372 10.452365 9.407460 9.271530 40 H 7.131417 11.590191 8.212780 9.008862 8.943964 41 H 4.942082 9.313951 5.943858 6.566399 6.536914 42 H 4.922907 6.214561 2.327437 3.293059 4.054656 43 H 3.968051 6.627511 3.891376 2.490086 3.436593 6 7 8 9 10 6 N 0.000000 7 N 2.259058 0.000000 8 N 2.184281 1.351394 0.000000 9 N 7.974419 6.879038 6.040328 0.000000 10 N 15.541797 14.286089 13.536721 7.584294 0.000000 11 C 1.357510 1.316787 2.076760 7.940126 15.440284 12 C 1.315764 2.205701 1.345666 6.810283 14.351688 13 C 3.584025 2.421747 1.437812 4.703511 12.133331 14 C 4.255163 3.338894 2.455308 3.765424 11.340037 15 C 4.238833 3.165464 2.849662 4.616954 12.004316 16 C 4.108194 3.689565 3.427785 5.548009 12.853064 17 C 4.707683 4.247417 4.376303 6.592666 13.642736 18 C 5.415634 4.435742 4.862240 6.832542 13.612980 19 C 5.459033 3.961832 4.427996 6.114276 12.849287 20 C 4.904379 3.285438 3.448837 5.019308 12.063576 21 C 5.695825 4.534769 3.753685 2.374247 9.904368 22 C 6.711129 5.799140 4.863012 1.335828 8.877641 23 C 8.500435 7.970001 6.862315 2.299885 7.750568 24 C 8.871258 7.989276 7.030802 1.340654 6.842227 25 C 10.288750 9.284822 8.388582 2.432668 5.374177 26 C 11.309813 10.463004 9.482720 3.708864 4.818763 27 C 12.620549 11.673685 10.743528 4.846349 3.499141 28 C 13.000286 11.836959 11.030983 5.046268 2.586864 29 C 12.128729 10.814378 10.111319 4.202630 3.503085 30 C 10.761159 9.499703 8.763774 2.821339 4.821474 31 C 14.401256 13.182316 12.410043 6.442506 1.158718 32 H 2.145581 2.092183 3.114969 8.855551 16.307116 33 H 2.144345 3.227579 2.127810 6.642722 14.104942 34 H 3.952386 4.091137 3.570743 5.754520 13.085389 35 H 6.226164 5.333015 5.869399 7.741116 14.257550 36 H 6.175032 4.658856 4.145576 2.549081 9.697424 37 H 9.241417 8.880267 7.717137 3.332180 7.687865 38 H 11.177338 10.536513 9.463408 4.063949 5.616822 39 H 13.433199 12.585797 11.605104 5.807129 3.477492 40 H 12.606005 11.144347 10.552068 4.838509 3.483958 41 H 10.139812 8.737310 8.109678 2.454471 5.639452 42 H 4.200672 2.486263 2.045090 4.782474 11.975736 43 H 4.004790 3.236583 2.078591 4.666572 11.941978 11 12 13 14 15 11 C 0.000000 12 C 2.084437 0.000000 13 C 3.453467 2.515639 0.000000 14 C 4.237725 3.203302 1.543477 0.000000 15 C 3.952157 3.586316 2.540896 1.563297 0.000000 16 C 4.043191 3.696033 3.549630 2.561537 1.394291 17 C 4.429582 4.636979 4.679309 3.828358 2.392036 18 C 4.796920 5.408646 5.066557 4.355362 2.792459 19 C 4.665253 5.283159 4.387390 3.831263 2.395129 20 C 4.234388 4.445842 3.129584 2.573405 1.390431 21 C 5.580305 4.613976 2.510586 1.468524 2.417333 22 C 6.775532 5.533683 3.598684 2.560042 3.594719 23 C 8.821790 7.250450 5.670170 4.725814 5.816283 24 C 8.984307 7.651592 5.716978 4.780739 5.730663 25 C 10.335761 9.075546 7.033605 6.144004 6.998175 26 C 11.465522 10.062611 8.149821 7.277711 8.207147 27 C 12.719178 11.380232 9.382350 8.532077 9.396707 28 C 12.955132 11.800453 9.640576 8.811602 9.543920 29 C 11.972256 10.977199 8.722388 7.906699 8.531826 30 C 10.635147 9.606952 7.384524 6.537286 7.205949 31 C 14.322460 13.207098 11.011211 10.203709 10.894791 32 H 1.077018 3.123504 4.436190 5.183914 4.688830 33 H 3.141129 1.076057 2.845640 3.322474 4.000132 34 H 4.243373 3.474789 3.778441 2.786214 2.171969 35 H 5.570904 6.356618 6.137605 5.433727 3.870479 36 H 5.826135 5.203383 2.912030 2.183831 2.662874 37 H 9.667261 7.985403 6.581302 5.669855 6.774183 38 H 11.459791 9.910501 8.188063 7.323573 8.346721 39 H 13.599627 12.175467 10.260501 9.418779 10.327983 40 H 12.341201 11.502244 9.172470 8.397349 8.899922 41 H 9.906443 9.041957 6.746748 5.922043 6.466740 42 H 3.735410 3.332568 1.083584 2.172291 2.846590 43 H 4.123334 2.791412 1.088527 2.146697 3.470712 16 17 18 19 20 16 C 0.000000 17 C 1.383217 0.000000 18 C 2.426819 1.395005 0.000000 19 C 2.766457 2.370251 1.372861 0.000000 20 C 2.396520 2.732306 2.382478 1.360228 0.000000 21 C 3.540175 4.676339 4.974465 4.246738 2.979642 22 C 4.472482 5.646716 6.064588 5.451382 4.267680 23 C 6.403285 7.595963 8.191585 7.743790 6.631639 24 C 6.511705 7.599853 7.964665 7.351896 6.274556 25 C 7.810357 8.809217 9.052504 8.381433 7.380343 26 C 8.930986 9.965747 10.301865 9.698632 8.690055 27 C 10.150490 11.122297 11.366742 10.721603 9.768465 28 C 10.383727 11.254342 11.328010 10.592791 9.719231 29 C 9.443207 10.249893 10.209462 9.405234 8.572135 30 C 8.122270 8.986608 9.015261 8.227530 7.326577 31 C 11.740569 12.562999 12.574749 11.821489 10.999747 32 H 4.681333 4.777195 4.971351 4.923628 4.757697 33 H 4.033243 5.127073 6.056973 5.986680 5.063039 34 H 1.079101 2.123215 3.389754 3.843800 3.391025 35 H 3.388375 2.139210 1.084526 2.167361 3.379733 36 H 3.944283 4.863321 4.851977 3.891947 2.678764 37 H 7.254620 8.451217 9.125320 8.749274 7.655091 38 H 8.975671 10.078631 10.552828 10.035160 8.985256 39 H 11.031266 12.026971 12.331301 11.727437 10.763827 40 H 9.856140 10.565037 10.384199 9.518841 8.775197 41 H 7.454317 8.250888 8.166823 7.307632 6.443742 42 H 4.061336 5.011804 5.103531 4.177754 2.932276 43 H 4.392451 5.618053 6.104441 5.448474 4.159938 21 22 23 24 25 21 C 0.000000 22 C 1.382826 0.000000 23 C 3.793036 2.425034 0.000000 24 C 3.527406 2.222022 1.393115 0.000000 25 C 4.798575 3.597958 2.544308 1.468283 0.000000 26 C 6.015042 4.722031 3.012384 2.501616 1.397126 27 C 7.207962 5.974591 4.393093 3.767489 2.414540 28 C 7.398565 6.315926 5.202678 4.255386 2.787317 29 C 6.453388 5.531618 4.953050 3.747518 2.414461 30 C 5.091458 4.150598 3.779916 2.472142 1.397675 31 C 8.775956 7.728012 6.605693 5.683514 4.215462 32 H 6.484191 7.728417 9.833361 9.944572 11.271559 33 H 4.653199 5.332320 6.744769 7.321319 8.770743 34 H 3.867007 4.577251 6.213300 6.551024 7.915361 35 H 5.998910 7.045085 9.116413 8.856009 9.880030 36 H 1.080505 2.085884 4.455175 3.865676 4.915635 37 H 4.835817 3.483720 1.076972 2.223989 2.929048 38 H 6.196761 4.835501 2.706501 2.735155 2.157721 39 H 8.141762 6.862365 5.047390 4.641311 3.394984 40 H 6.931033 6.170199 5.894853 4.613006 3.395210 41 H 4.456866 3.756222 4.048090 2.657633 2.139977 42 H 2.695353 3.896861 6.108445 5.917587 7.108335 43 H 2.832605 3.576378 5.317495 5.502844 6.823002 26 27 28 29 30 26 C 0.000000 27 C 1.382035 0.000000 28 C 2.404001 1.397495 0.000000 29 C 2.783004 2.421319 1.397700 0.000000 30 C 2.410499 2.783389 2.404165 1.381727 0.000000 31 C 3.708796 2.445702 1.428146 2.448107 3.710288 32 H 12.435381 13.669021 13.850524 12.821036 11.501504 33 H 9.645804 10.994509 11.532416 10.818025 9.445475 34 H 8.921884 10.197379 10.571085 9.743368 8.401932 35 H 11.125234 12.142547 12.049068 10.913957 9.776233 36 H 6.239671 7.306165 7.292231 6.200657 4.906400 37 H 2.878592 4.208542 5.252179 5.286937 4.299237 38 H 1.080668 2.125146 3.377189 3.863581 3.396197 39 H 2.141969 1.080049 2.149792 3.398608 3.863415 40 H 3.863159 3.398522 2.149807 1.080178 2.141855 41 H 3.384334 3.863093 3.387746 2.141900 1.079801 42 H 8.305815 9.452747 9.564156 8.548783 7.265890 43 H 7.825862 9.078106 9.441939 8.634229 7.309178 31 32 33 34 35 31 C 0.000000 32 H 15.201165 0.000000 33 H 12.951883 4.152184 0.000000 34 H 11.955249 4.964254 3.560727 0.000000 35 H 13.251096 5.579642 7.024144 4.254083 0.000000 36 H 8.606782 6.629522 5.416629 4.505782 5.822569 37 H 6.582870 10.696237 7.375469 6.956323 10.033571 38 H 4.568866 12.464626 9.388440 8.837367 11.406365 39 H 2.663615 14.570584 11.724460 11.010631 13.108389 40 H 2.667043 13.135318 11.430808 10.256635 11.029506 41 H 4.586999 10.725042 8.990054 7.847395 8.914863 42 H 10.885325 4.574227 3.829846 4.517607 6.137536 43 H 10.816963 5.148439 2.784121 4.424753 7.181986 36 37 38 39 40 36 H 0.000000 37 H 5.529373 0.000000 38 H 6.592585 2.209892 0.000000 39 H 8.304800 4.652898 2.449317 0.000000 40 H 6.521686 6.307824 4.943704 4.288407 0.000000 41 H 4.095532 4.776706 4.284276 4.943136 2.476075 42 H 2.678932 7.081437 8.471520 10.381582 8.886880 43 H 3.385866 6.143138 7.773455 9.895072 9.165684 41 42 43 41 H 0.000000 42 H 6.528434 0.000000 43 H 6.793429 1.780319 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3366377 0.0584630 0.0557307 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.4822144547 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.4469684758 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-47478.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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1267. Iteration 1 A*A^-1 deviation from orthogonality is 1.91D-15 for 1691 217. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1267. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2811 1300. Error on total polarization charges = 0.00602 SCF Done: E(RPW6B95D3) = -1756.79213802 A.U. after 5 cycles NFock= 5 Conv=0.45D-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 -0.000000577 -0.000000088 -0.000000157 2 9 -0.000000988 0.000001116 0.000000381 3 9 0.000000497 -0.000000107 0.000000066 4 8 -0.000000851 -0.000000061 -0.000000213 5 1 -0.000000910 0.000000219 -0.000000077 6 7 -0.000001338 -0.000000485 -0.000000535 7 7 -0.000000528 -0.000000530 -0.000000412 8 7 -0.000000694 -0.000000564 -0.000000452 9 7 0.000000347 -0.000000044 0.000000035 10 7 0.000002026 0.000000130 0.000000501 11 6 -0.000000920 -0.000000475 -0.000000438 12 6 -0.000001180 -0.000000550 -0.000000549 13 6 -0.000000406 -0.000000589 -0.000000389 14 6 -0.000000369 -0.000000146 -0.000000173 15 6 -0.000000314 0.000000177 0.000000042 16 6 -0.000000670 0.000000531 0.000000142 17 6 -0.000000616 0.000000884 0.000000308 18 6 -0.000000181 0.000000826 0.000000418 19 6 0.000000128 0.000000496 0.000000251 20 6 0.000000064 0.000000155 0.000000103 21 6 0.000000008 -0.000000131 -0.000000086 22 6 -0.000000041 -0.000000077 -0.000000016 23 6 -0.000000243 -0.000000038 -0.000000071 24 6 0.000000243 -0.000000052 0.000000027 25 6 0.000000611 -0.000000008 0.000000137 26 6 0.000000521 -0.000000016 0.000000091 27 6 0.000000875 0.000000008 0.000000195 28 6 0.000001344 0.000000070 0.000000332 29 6 0.000001455 0.000000095 0.000000349 30 6 0.000001092 0.000000042 0.000000243 31 6 0.000001716 0.000000108 0.000000438 32 1 -0.000000914 -0.000000449 -0.000000431 33 1 -0.000001393 -0.000000542 -0.000000584 34 1 -0.000001040 0.000000527 0.000000062 35 1 -0.000000117 0.000001088 0.000000570 36 1 0.000000361 -0.000000130 0.000000006 37 1 -0.000000426 -0.000000016 -0.000000114 38 1 0.000000150 -0.000000039 0.000000010 39 1 0.000000797 0.000000012 0.000000182 40 1 0.000001813 0.000000118 0.000000448 41 1 0.000001162 0.000000055 0.000000275 42 1 -0.000000015 -0.000000695 -0.000000374 43 1 -0.000000480 -0.000000826 -0.000000540 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002026 RMS 0.000000593 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 0.000000011 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= 2.00D-11 DEPred=-1.33D-11 R=-1.50D+00 Trust test=-1.50D+00 RLast= 8.90D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 0 0 1 1 0 -1 1 0 Eigenvalues --- 0.00083 0.00369 0.00557 0.00672 0.01111 Eigenvalues --- 0.01198 0.01494 0.01527 0.01611 0.01839 Eigenvalues --- 0.01858 0.01876 0.01953 0.02079 0.02118 Eigenvalues --- 0.02121 0.02125 0.02182 0.02188 0.02214 Eigenvalues --- 0.02225 0.02227 0.02254 0.02255 0.02260 Eigenvalues --- 0.02302 0.02357 0.02426 0.02507 0.02532 Eigenvalues --- 0.02615 0.03441 0.04265 0.05260 0.05415 Eigenvalues --- 0.05614 0.06205 0.06392 0.07207 0.07447 Eigenvalues --- 0.08121 0.08168 0.09287 0.12721 0.13105 Eigenvalues --- 0.15562 0.15732 0.15841 0.15940 0.15977 Eigenvalues --- 0.16001 0.16004 0.16014 0.16039 0.16134 Eigenvalues --- 0.16217 0.16440 0.19827 0.21672 0.22053 Eigenvalues --- 0.22857 0.23045 0.23304 0.23603 0.23762 Eigenvalues --- 0.23931 0.24278 0.24793 0.24892 0.24939 Eigenvalues --- 0.25085 0.25477 0.25862 0.26205 0.26446 Eigenvalues --- 0.27580 0.30329 0.32711 0.34138 0.34698 Eigenvalues --- 0.34909 0.35431 0.35526 0.35796 0.35867 Eigenvalues --- 0.35883 0.35919 0.35967 0.36064 0.36239 Eigenvalues --- 0.36357 0.36509 0.37001 0.38714 0.40014 Eigenvalues --- 0.40561 0.41141 0.41534 0.42418 0.42981 Eigenvalues --- 0.43900 0.44693 0.45096 0.46051 0.46235 Eigenvalues --- 0.46971 0.47265 0.47488 0.47536 0.49586 Eigenvalues --- 0.49877 0.51426 0.52295 0.52646 0.53943 Eigenvalues --- 0.54224 0.54318 0.54820 0.55938 0.56959 Eigenvalues --- 0.60966 0.67469 1.28764 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 25 24 RFO step: Lambda=-2.13352482D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.26647325D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002222 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34424 0.00000 0.00000 -0.00000 -0.00000 3.34424 R2 3.19374 -0.00000 0.00000 -0.00000 -0.00000 3.19374 R3 2.53761 0.00000 0.00000 0.00000 0.00000 2.53761 R4 2.57882 0.00000 0.00000 0.00000 0.00000 2.57882 R5 1.82276 0.00000 0.00000 0.00000 0.00000 1.82276 R6 2.66387 -0.00000 0.00000 0.00000 0.00000 2.66387 R7 2.56532 0.00000 0.00000 0.00000 0.00000 2.56532 R8 2.48643 -0.00000 0.00000 0.00000 0.00000 2.48643 R9 2.55376 0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48837 -0.00000 0.00000 -0.00000 -0.00000 2.48837 R11 2.54294 0.00000 0.00000 -0.00000 -0.00000 2.54294 R12 2.71707 0.00000 0.00000 0.00000 0.00000 2.71707 R13 2.52435 -0.00000 0.00000 -0.00000 -0.00000 2.52435 R14 2.53347 0.00000 0.00000 0.00000 0.00000 2.53347 R15 2.18966 -0.00000 0.00000 0.00000 0.00000 2.18966 R16 2.03527 -0.00000 0.00000 -0.00000 -0.00000 2.03527 R17 2.03345 -0.00000 0.00000 -0.00000 -0.00000 2.03345 R18 2.91675 -0.00000 0.00000 0.00000 0.00000 2.91675 R19 2.04768 0.00000 0.00000 -0.00000 -0.00000 2.04768 R20 2.05702 0.00000 0.00000 0.00000 0.00000 2.05702 R21 2.95420 -0.00000 0.00000 -0.00000 -0.00000 2.95420 R22 2.77511 -0.00000 0.00000 0.00000 0.00000 2.77511 R23 2.63483 -0.00000 0.00000 -0.00000 -0.00000 2.63483 R24 2.62753 0.00000 0.00000 0.00000 0.00000 2.62753 R25 2.61390 0.00000 0.00000 0.00000 0.00000 2.61390 R26 2.03921 0.00000 0.00000 0.00000 0.00000 2.03921 R27 2.63618 -0.00000 0.00000 -0.00000 -0.00000 2.63618 R28 2.59433 -0.00000 0.00000 -0.00000 -0.00000 2.59433 R29 2.04946 -0.00000 0.00000 -0.00000 -0.00000 2.04946 R30 2.57046 0.00000 0.00000 0.00000 0.00000 2.57046 R31 2.61316 0.00000 0.00000 0.00000 0.00000 2.61316 R32 2.04186 0.00000 0.00000 0.00000 0.00000 2.04186 R33 2.63261 -0.00000 0.00000 0.00000 0.00000 2.63261 R34 2.03518 -0.00000 0.00000 -0.00000 -0.00000 2.03518 R35 2.77465 -0.00000 0.00000 0.00000 0.00000 2.77465 R36 2.64018 -0.00000 0.00000 0.00000 0.00000 2.64018 R37 2.64122 0.00000 0.00000 0.00000 0.00000 2.64122 R38 2.61167 0.00000 0.00000 -0.00000 -0.00000 2.61167 R39 2.04217 -0.00000 0.00000 -0.00000 -0.00000 2.04217 R40 2.64088 0.00000 0.00000 0.00000 0.00000 2.64088 R41 2.04100 0.00000 0.00000 0.00000 0.00000 2.04100 R42 2.64127 0.00000 0.00000 0.00000 0.00000 2.64127 R43 2.69881 0.00000 0.00000 0.00000 0.00000 2.69881 R44 2.61109 0.00000 0.00000 0.00000 0.00000 2.61109 R45 2.04124 0.00000 0.00000 0.00000 0.00000 2.04124 R46 2.04053 0.00000 0.00000 -0.00000 -0.00000 2.04053 A1 1.55286 -0.00000 0.00000 0.00000 0.00000 1.55286 A2 1.89948 0.00000 0.00000 -0.00000 -0.00000 1.89948 A3 1.78828 -0.00000 0.00000 -0.00000 -0.00000 1.78828 A4 1.78391 -0.00000 0.00000 -0.00000 -0.00000 1.78391 A5 1.91521 0.00000 0.00000 0.00000 0.00000 1.91521 A6 2.10281 -0.00000 0.00000 0.00000 0.00000 2.10281 A7 2.25650 -0.00000 0.00000 -0.00000 -0.00000 2.25650 A8 1.95894 -0.00000 0.00000 0.00000 0.00000 1.95894 A9 2.01197 0.00000 0.00000 0.00000 0.00000 2.01197 A10 2.15007 -0.00000 0.00000 -0.00000 -0.00000 2.15007 A11 2.12112 -0.00000 0.00000 0.00000 0.00000 2.12112 A12 1.92524 -0.00000 0.00000 -0.00000 -0.00000 1.92524 A13 2.21875 0.00000 0.00000 0.00000 0.00000 2.21875 A14 2.13919 -0.00000 0.00000 -0.00000 -0.00000 2.13919 A15 1.93450 0.00000 0.00000 0.00000 0.00000 1.93450 A16 1.87756 -0.00000 0.00000 -0.00000 -0.00000 1.87756 A17 1.91910 -0.00000 0.00000 -0.00000 -0.00000 1.91910 A18 1.92570 -0.00000 0.00000 0.00000 0.00000 1.92570 A19 1.88581 0.00000 0.00000 0.00000 0.00000 1.88581 A20 1.92151 -0.00000 0.00000 -0.00000 -0.00000 1.92151 A21 1.83263 0.00000 0.00000 -0.00000 -0.00000 1.83263 A22 1.94308 -0.00000 0.00000 -0.00000 -0.00000 1.94308 A23 1.95931 -0.00000 0.00000 -0.00000 -0.00000 1.95931 A24 1.91532 0.00000 0.00000 0.00000 0.00000 1.91532 A25 1.97051 -0.00000 0.00000 -0.00000 -0.00000 1.97051 A26 1.84494 0.00000 0.00000 0.00000 0.00000 1.84494 A27 2.09276 -0.00000 0.00000 0.00000 0.00000 2.09276 A28 2.11351 0.00000 0.00000 0.00000 0.00000 2.11351 A29 2.07288 -0.00000 0.00000 -0.00000 -0.00000 2.07288 A30 2.07531 -0.00000 0.00000 -0.00000 -0.00000 2.07531 A31 2.13493 -0.00000 0.00000 -0.00000 -0.00000 2.13493 A32 2.07045 0.00000 0.00000 0.00000 0.00000 2.07045 A33 2.06678 -0.00000 0.00000 -0.00000 -0.00000 2.06678 A34 2.08972 -0.00000 0.00000 -0.00000 -0.00000 2.08972 A35 2.12474 0.00000 0.00000 0.00000 0.00000 2.12474 A36 2.05626 -0.00000 0.00000 -0.00000 -0.00000 2.05626 A37 2.07205 -0.00000 0.00000 0.00000 0.00000 2.07205 A38 2.15264 0.00000 0.00000 0.00000 0.00000 2.15264 A39 2.11738 0.00000 0.00000 -0.00000 -0.00000 2.11738 A40 2.05698 -0.00000 0.00000 -0.00000 -0.00000 2.05698 A41 2.11133 0.00000 0.00000 -0.00000 -0.00000 2.11133 A42 2.11337 -0.00000 0.00000 0.00000 0.00000 2.11337 A43 2.22921 0.00000 0.00000 0.00000 0.00000 2.22921 A44 2.04357 -0.00000 0.00000 0.00000 0.00000 2.04357 A45 2.01020 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2.09162 A64 2.09527 -0.00000 0.00000 -0.00000 -0.00000 2.09527 A65 2.09238 0.00000 0.00000 0.00000 0.00000 2.09238 A66 2.09554 0.00000 0.00000 0.00000 0.00000 2.09554 A67 2.09022 -0.00000 0.00000 0.00000 0.00000 2.09022 A68 2.09117 0.00000 0.00000 0.00000 0.00000 2.09117 A69 2.10179 0.00000 0.00000 -0.00000 -0.00000 2.10179 A70 2.10512 0.00000 0.00000 0.00000 0.00000 2.10512 A71 2.07568 0.00000 0.00000 -0.00000 -0.00000 2.07568 A72 2.10239 -0.00000 0.00000 -0.00000 -0.00000 2.10239 A73 3.14039 0.00000 0.00000 0.00000 0.00000 3.14039 A74 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D1 -0.00331 0.00000 0.00000 0.00000 0.00000 -0.00331 D2 3.08612 0.00000 0.00000 0.00000 0.00000 3.08612 D3 -0.00231 -0.00000 0.00000 0.00000 0.00000 -0.00231 D4 3.13036 -0.00000 0.00000 0.00000 0.00000 3.13036 D5 -2.86312 -0.00000 0.00000 -0.00000 -0.00000 -2.86312 D6 -0.79163 0.00000 0.00000 -0.00000 -0.00000 -0.79163 D7 1.27285 0.00000 0.00000 -0.00000 -0.00000 1.27285 D8 0.00408 -0.00000 0.00000 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-3.13603 D63 -3.10264 0.00000 0.00000 0.00000 0.00000 -3.10264 D64 0.10828 -0.00000 0.00000 -0.00000 -0.00000 0.10828 D65 0.10687 0.00000 0.00000 0.00000 0.00000 0.10687 D66 -2.96539 0.00000 0.00000 -0.00000 -0.00000 -2.96539 D67 -0.04617 -0.00000 0.00000 -0.00000 -0.00000 -0.04617 D68 3.02264 0.00000 0.00000 0.00000 0.00000 3.02264 D69 3.03001 0.00000 0.00000 0.00000 0.00000 3.03001 D70 -0.05150 0.00000 0.00000 -0.00000 -0.00000 -0.05150 D71 0.09394 -0.00000 0.00000 -0.00000 -0.00000 0.09394 D72 -3.10423 -0.00000 0.00000 0.00000 0.00000 -3.10423 D73 -3.07043 -0.00000 0.00000 -0.00000 -0.00000 -3.07043 D74 0.01459 -0.00000 0.00000 0.00000 0.00000 0.01459 D75 0.00762 0.00000 0.00000 -0.00000 -0.00000 0.00762 D76 3.13738 0.00000 0.00000 0.00000 0.00000 3.13738 D77 -3.12421 0.00000 0.00000 -0.00000 -0.00000 -3.12422 D78 0.00554 -0.00000 0.00000 -0.00000 -0.00000 0.00554 D79 -3.06107 -0.00000 0.00000 -0.00004 -0.00004 -3.06110 D80 0.08038 -0.00000 0.00000 -0.00004 -0.00004 0.08034 D81 0.09296 -0.00000 0.00000 -0.00004 -0.00004 0.09292 D82 -3.04879 -0.00000 0.00000 -0.00004 -0.00004 -3.04882 D83 -3.13844 0.00000 0.00000 -0.00000 -0.00000 -3.13844 D84 0.01037 -0.00000 0.00000 -0.00000 -0.00000 0.01037 D85 0.00330 0.00000 0.00000 -0.00000 -0.00000 0.00330 D86 -3.13107 -0.00000 0.00000 -0.00000 -0.00000 -3.13107 D87 3.13867 0.00000 0.00000 0.00000 0.00000 3.13867 D88 -0.00176 -0.00000 0.00000 0.00000 0.00000 -0.00176 D89 -0.00307 0.00000 0.00000 0.00000 0.00000 -0.00307 D90 3.13969 -0.00000 0.00000 0.00000 0.00000 3.13969 D91 -0.00119 -0.00000 0.00000 0.00000 0.00000 -0.00119 D92 -3.14033 -0.00000 0.00000 -0.00000 -0.00000 -3.14033 D93 3.13331 -0.00000 0.00000 0.00000 0.00000 3.13331 D94 -0.00583 0.00000 0.00000 0.00000 0.00000 -0.00582 D95 -0.00119 0.00000 0.00000 0.00000 0.00000 -0.00119 D96 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 D97 3.13796 0.00000 0.00000 0.00000 0.00000 3.13796 D98 -0.00250 0.00000 0.00000 0.00000 0.00000 -0.00250 D99 0.00142 0.00000 0.00000 -0.00000 -0.00000 0.00142 D100 -3.14100 0.00000 0.00000 -0.00000 -0.00000 -3.14100 D101 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D102 -0.00054 0.00000 0.00000 0.00000 0.00000 -0.00054 D103 0.00073 -0.00000 0.00000 -0.00000 -0.00000 0.00073 D104 3.14114 0.00000 0.00000 -0.00000 -0.00000 3.14114 D105 -3.14003 -0.00000 0.00000 -0.00000 -0.00000 -3.14003 D106 0.00038 0.00000 0.00000 -0.00000 -0.00000 0.00038 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=-2.571114D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230431 5.330084 7.763599 2 9 0 -0.203580 7.355415 1.467817 3 9 0 3.054921 10.102382 4.835539 4 8 0 2.795751 5.892482 5.092402 5 1 0 1.848591 5.713658 5.056492 6 7 0 4.825381 6.250018 1.486283 7 7 0 4.794774 8.246453 2.543002 8 7 0 4.713263 7.233250 3.433530 9 7 0 1.924306 7.702738 8.770838 10 7 0 -0.168174 9.200038 15.905341 11 6 0 4.864255 7.603945 1.395707 12 6 0 4.719676 6.055160 2.783238 13 6 0 4.478086 7.503277 4.826039 14 6 0 2.992693 7.285282 5.184378 15 6 0 2.086291 8.055936 4.170264 16 6 0 1.291248 7.347086 3.270550 17 6 0 0.557311 8.048022 2.330702 18 6 0 0.529590 9.442632 2.312420 19 6 0 1.357703 10.111248 3.179558 20 6 0 2.140990 9.441470 4.067296 21 6 0 2.641611 7.810412 6.510101 22 6 0 2.259320 7.094469 7.629693 23 6 0 1.765557 5.490816 9.380489 24 6 0 1.654982 6.829081 9.751420 25 6 0 1.266453 7.316553 11.080809 26 6 0 1.070426 6.442314 12.152835 27 6 0 0.701203 6.922703 13.394978 28 6 0 0.523253 8.296112 13.582259 29 6 0 0.719749 9.179050 12.516719 30 6 0 1.088542 8.688661 11.278704 31 6 0 0.141667 8.795879 14.864533 32 1 0 4.952236 8.129960 0.460007 33 1 0 4.647795 5.111002 3.294410 34 1 0 1.281017 6.268615 3.235137 35 1 0 -0.185334 9.941248 1.667080 36 1 0 2.660958 8.883478 6.635185 37 1 0 1.585642 4.618593 9.986068 38 1 0 1.211345 5.378259 12.027246 39 1 0 0.551745 6.243771 14.221549 40 1 0 0.581692 10.239938 12.665854 41 1 0 1.242913 9.360580 10.447642 42 1 0 4.763419 8.531830 5.012633 43 1 0 5.075302 6.832106 5.440655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.047216 0.000000 3 F 5.659342 5.431870 0.000000 4 O 2.787682 4.926842 4.225684 0.000000 5 H 2.760681 4.448074 4.556857 0.964561 0.000000 6 N 6.854541 5.149047 5.403031 4.153471 4.679246 7 N 6.506589 5.189751 3.424513 4.004587 4.627383 8 N 5.341909 5.296631 3.598284 2.868164 3.626225 9 N 2.595714 7.614634 4.745857 4.191340 4.214088 10 N 9.328334 14.554930 11.564735 11.689501 11.572369 11 C 7.256550 5.074438 4.620424 4.568738 5.105757 12 C 5.614808 5.259225 4.833565 3.010015 3.677966 13 C 4.289986 5.763463 2.963248 2.344325 3.189057 14 C 3.325090 4.902438 2.839298 1.409658 1.948160 15 C 4.512549 3.610743 2.359825 2.456462 2.515585 16 C 5.013766 2.341886 3.626484 2.774625 2.483607 17 C 6.301023 1.342844 4.090558 4.157397 3.813999 18 C 7.037135 2.367988 3.630247 5.046518 4.814036 19 C 6.680914 3.600317 2.371265 4.850251 4.806521 20 C 5.529390 4.075037 1.364651 3.751648 3.867892 21 C 2.809333 5.807475 2.868468 2.389997 2.671749 22 C 1.769695 6.640985 4.181844 2.858387 2.949017 23 C 1.690052 8.364485 6.601937 4.428355 4.330532 24 C 2.555302 8.505843 6.069614 4.887231 4.829494 25 C 3.984871 9.724820 7.068441 6.342534 6.261035 26 C 4.674191 10.799373 8.418856 7.288949 7.175972 27 C 6.048753 11.969254 9.429441 8.624457 8.503449 28 C 6.750451 12.172629 9.283160 9.111496 9.006348 29 C 6.299909 11.236388 8.081219 8.380441 8.302905 30 C 4.993988 9.985021 6.883287 7.000251 6.938606 31 C 8.173001 13.478358 10.524957 10.534155 10.421677 32 H 8.281907 5.310183 5.160962 5.578155 6.049694 33 H 5.085793 5.648865 5.461337 2.696953 3.362093 34 H 4.721143 2.551192 4.517277 2.425969 1.986819 35 H 8.016626 2.593563 4.534792 6.083765 5.787700 36 H 3.753036 6.102643 2.208996 3.368145 3.633176 37 H 2.421020 9.124259 7.665421 5.199531 5.056583 38 H 4.384010 10.835714 8.799816 7.132098 7.007852 39 H 6.734830 12.824350 10.452366 9.407460 9.271522 40 H 7.131418 11.590219 8.212772 9.008863 8.943973 41 H 4.942083 9.313984 5.943850 6.566400 6.536926 42 H 4.922907 6.214560 2.327438 3.293059 4.054656 43 H 3.968051 6.627511 3.891377 2.490086 3.436593 6 7 8 9 10 6 N 0.000000 7 N 2.259058 0.000000 8 N 2.184281 1.351394 0.000000 9 N 7.974419 6.879038 6.040328 0.000000 10 N 15.541796 14.286088 13.536719 7.584294 0.000000 11 C 1.357510 1.316787 2.076760 7.940127 15.440282 12 C 1.315764 2.205701 1.345666 6.810283 14.351687 13 C 3.584025 2.421747 1.437812 4.703511 12.133329 14 C 4.255164 3.338894 2.455308 3.765424 11.340036 15 C 4.238833 3.165464 2.849662 4.616954 12.004316 16 C 4.108194 3.689564 3.427784 5.548010 12.853065 17 C 4.707683 4.247416 4.376303 6.592667 13.642738 18 C 5.415635 4.435742 4.862240 6.832542 13.612981 19 C 5.459035 3.961833 4.427997 6.114276 12.849286 20 C 4.904380 3.285439 3.448838 5.019308 12.063575 21 C 5.695826 4.534769 3.753685 2.374247 9.904367 22 C 6.711129 5.799140 4.863012 1.335828 8.877640 23 C 8.500435 7.970002 6.862315 2.299885 7.750570 24 C 8.871259 7.989277 7.030802 1.340654 6.842227 25 C 10.288750 9.284822 8.388582 2.432668 5.374177 26 C 11.309818 10.463010 9.482728 3.708865 4.818763 27 C 12.620553 11.673690 10.743534 4.846350 3.499141 28 C 13.000286 11.836958 11.030982 5.046267 2.586864 29 C 12.128724 10.814371 10.111312 4.202628 3.503085 30 C 10.761155 9.499695 8.763766 2.821337 4.821474 31 C 14.401255 13.182315 12.410042 6.442506 1.158718 32 H 2.145581 2.092183 3.114969 8.855551 16.307115 33 H 2.144345 3.227579 2.127810 6.642722 14.104941 34 H 3.952385 4.091135 3.570742 5.754521 13.085391 35 H 6.226164 5.333015 5.869399 7.741116 14.257551 36 H 6.175032 4.658856 4.145577 2.549081 9.697422 37 H 9.241417 8.880266 7.717136 3.332180 7.687868 38 H 11.177348 10.536526 9.463423 4.063952 5.616822 39 H 13.433205 12.585806 11.605114 5.807130 3.477492 40 H 12.605997 11.144335 10.552055 4.838507 3.483958 41 H 10.139804 8.737296 8.109663 2.454468 5.639452 42 H 4.200672 2.486263 2.045090 4.782474 11.975734 43 H 4.004790 3.236583 2.078591 4.666572 11.941976 11 12 13 14 15 11 C 0.000000 12 C 2.084437 0.000000 13 C 3.453467 2.515639 0.000000 14 C 4.237725 3.203302 1.543477 0.000000 15 C 3.952157 3.586316 2.540896 1.563297 0.000000 16 C 4.043190 3.696033 3.549630 2.561536 1.394291 17 C 4.429581 4.636979 4.679309 3.828358 2.392036 18 C 4.796921 5.408646 5.066557 4.355362 2.792459 19 C 4.665254 5.283160 4.387391 3.831263 2.395129 20 C 4.234390 4.445843 3.129584 2.573405 1.390431 21 C 5.580305 4.613976 2.510585 1.468524 2.417333 22 C 6.775532 5.533683 3.598684 2.560042 3.594719 23 C 8.821790 7.250450 5.670170 4.725814 5.816283 24 C 8.984308 7.651593 5.716978 4.780739 5.730664 25 C 10.335761 9.075546 7.033605 6.144004 6.998175 26 C 11.465527 10.062617 8.149830 7.277713 8.207143 27 C 12.719182 11.380237 9.382358 8.532078 9.396703 28 C 12.955132 11.800453 9.640575 8.811602 9.543920 29 C 11.972251 10.977193 8.722378 7.906697 8.531830 30 C 10.635142 9.606946 7.384513 6.537284 7.205953 31 C 14.322458 13.207097 11.011209 10.203708 10.894791 32 H 1.077018 3.123504 4.436190 5.183914 4.688830 33 H 3.141129 1.076057 2.845640 3.322474 4.000133 34 H 4.243372 3.474788 3.778440 2.786214 2.171969 35 H 5.570904 6.356619 6.137605 5.433727 3.870479 36 H 5.826135 5.203383 2.912030 2.183832 2.662875 37 H 9.667260 7.985402 6.581301 5.669854 6.774182 38 H 11.459801 9.910513 8.188081 7.323577 8.346714 39 H 13.599634 12.175475 10.260513 9.418782 10.327977 40 H 12.341192 11.502234 9.172454 8.397345 8.899929 41 H 9.906433 9.041945 6.746728 5.922039 6.466750 42 H 3.735410 3.332568 1.083584 2.172291 2.846590 43 H 4.123334 2.791412 1.088527 2.146697 3.470712 16 17 18 19 20 16 C 0.000000 17 C 1.383217 0.000000 18 C 2.426819 1.395005 0.000000 19 C 2.766457 2.370251 1.372861 0.000000 20 C 2.396520 2.732306 2.382478 1.360228 0.000000 21 C 3.540176 4.676339 4.974465 4.246738 2.979642 22 C 4.472483 5.646717 6.064588 5.451382 4.267679 23 C 6.403285 7.595963 8.191585 7.743789 6.631639 24 C 6.511706 7.599853 7.964665 7.351896 6.274556 25 C 7.810358 8.809217 9.052504 8.381432 7.380342 26 C 8.930978 9.965736 10.301853 9.698624 8.690051 27 C 10.150483 11.122287 11.366732 10.721596 9.768461 28 C 10.383728 11.254344 11.328011 10.592791 9.719230 29 C 9.443217 10.249906 10.209474 9.405241 8.572138 30 C 8.122281 8.986622 9.015274 8.227538 7.326580 31 C 11.740570 12.563001 12.574750 11.821488 10.999746 32 H 4.681333 4.777194 4.971352 4.923629 4.757698 33 H 4.033243 5.127073 6.056974 5.986681 5.063040 34 H 1.079101 2.123215 3.389754 3.843800 3.391025 35 H 3.388375 2.139210 1.084526 2.167361 3.379733 36 H 3.944284 4.863322 4.851977 3.891947 2.678764 37 H 7.254621 8.451218 9.125320 8.749274 7.655091 38 H 8.975655 10.078609 10.552808 10.035147 8.985250 39 H 11.031254 12.026954 12.331284 11.727426 10.763821 40 H 9.856156 10.565059 10.384220 9.518854 8.775202 41 H 7.454338 8.250914 8.166848 7.307649 6.443749 42 H 4.061335 5.011804 5.103531 4.177754 2.932276 43 H 4.392451 5.618052 6.104441 5.448475 4.159938 21 22 23 24 25 21 C 0.000000 22 C 1.382826 0.000000 23 C 3.793036 2.425034 0.000000 24 C 3.527406 2.222022 1.393115 0.000000 25 C 4.798575 3.597958 2.544308 1.468284 0.000000 26 C 6.015044 4.722032 3.012384 2.501617 1.397126 27 C 7.207963 5.974592 4.393094 3.767489 2.414540 28 C 7.398564 6.315926 5.202680 4.255387 2.787317 29 C 6.453385 5.531617 4.953052 3.747518 2.414461 30 C 5.091455 4.150597 3.779918 2.472142 1.397675 31 C 8.775955 7.728012 6.605694 5.683515 4.215462 32 H 6.484192 7.728417 9.833361 9.944573 11.271559 33 H 4.653199 5.332320 6.744769 7.321319 8.770743 34 H 3.867008 4.577252 6.213300 6.551025 7.915362 35 H 5.998911 7.045086 9.116413 8.856009 9.880030 36 H 1.080505 2.085884 4.455175 3.865676 4.915635 37 H 4.835816 3.483720 1.076972 2.223989 2.929049 38 H 6.196766 4.835504 2.706500 2.735156 2.157721 39 H 8.141765 6.862366 5.047390 4.641312 3.394985 40 H 6.931028 6.170197 5.894855 4.613006 3.395210 41 H 4.456860 3.756219 4.048092 2.657633 2.139977 42 H 2.695353 3.896861 6.108445 5.917587 7.108335 43 H 2.832605 3.576378 5.317496 5.502844 6.823002 26 27 28 29 30 26 C 0.000000 27 C 1.382035 0.000000 28 C 2.404001 1.397495 0.000000 29 C 2.783004 2.421319 1.397700 0.000000 30 C 2.410499 2.783389 2.404165 1.381727 0.000000 31 C 3.708796 2.445702 1.428146 2.448107 3.710288 32 H 12.435386 13.669024 13.850523 12.821031 11.501499 33 H 9.645810 10.994514 11.532416 10.818020 9.445469 34 H 8.921875 10.197372 10.571087 9.743378 8.401943 35 H 11.125220 12.142535 12.049068 10.913972 9.776249 36 H 6.239674 7.306167 7.292230 6.200653 4.906395 37 H 2.878591 4.208543 5.252182 5.286941 4.299241 38 H 1.080668 2.125146 3.377189 3.863581 3.396197 39 H 2.141969 1.080049 2.149792 3.398608 3.863415 40 H 3.863159 3.398522 2.149807 1.080178 2.141855 41 H 3.384334 3.863093 3.387746 2.141899 1.079801 42 H 8.305827 9.452756 9.564155 8.548770 7.265877 43 H 7.825875 9.078117 9.441937 8.634215 7.309163 31 32 33 34 35 31 C 0.000000 32 H 15.201164 0.000000 33 H 12.951883 4.152184 0.000000 34 H 11.955252 4.964253 3.560727 0.000000 35 H 13.251096 5.579643 7.024145 4.254083 0.000000 36 H 8.606780 6.629522 5.416630 4.505782 5.822570 37 H 6.582873 10.696237 7.375468 6.956323 10.033572 38 H 4.568866 12.464635 9.388452 8.837350 11.406340 39 H 2.663615 14.570589 11.724469 11.010618 13.108368 40 H 2.667043 13.135310 11.430798 10.256651 11.029532 41 H 4.586999 10.725034 8.990043 7.847416 8.914894 42 H 10.885323 4.574227 3.829846 4.517606 6.137536 43 H 10.816961 5.148439 2.784121 4.424753 7.181986 36 37 38 39 40 36 H 0.000000 37 H 5.529373 0.000000 38 H 6.592591 2.209887 0.000000 39 H 8.304803 4.652898 2.449317 0.000000 40 H 6.521679 6.307828 4.943704 4.288407 0.000000 41 H 4.095523 4.776710 4.284276 4.943135 2.476075 42 H 2.678932 7.081436 8.471542 10.381597 8.886859 43 H 3.385866 6.143137 7.773481 9.895090 9.165662 41 42 43 41 H 0.000000 42 H 6.528408 0.000000 43 H 6.793402 1.780319 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3366377 0.0584630 0.0557307 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.4821909061 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.4469449279 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-47478.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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 225. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 2589 2459. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 225. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2125 384. Error on total polarization charges = 0.00602 SCF Done: E(RPW6B95D3) = -1756.79213802 A.U. after 3 cycles NFock= 3 Conv=0.74D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000580 -0.000000108 -0.000000142 2 9 -0.000000975 0.000001146 0.000000408 3 9 0.000000372 -0.000000198 -0.000000049 4 8 -0.000000802 -0.000000079 -0.000000221 5 1 -0.000000930 0.000000245 -0.000000083 6 7 -0.000001336 -0.000000454 -0.000000499 7 7 -0.000000517 -0.000000495 -0.000000392 8 7 -0.000000707 -0.000000595 -0.000000395 9 7 0.000000311 -0.000000070 0.000000214 10 7 0.000002022 0.000000128 0.000000500 11 6 -0.000000931 -0.000000542 -0.000000483 12 6 -0.000001190 -0.000000523 -0.000000604 13 6 -0.000000367 -0.000000586 -0.000000444 14 6 -0.000000327 -0.000000303 -0.000000187 15 6 -0.000000297 0.000000376 0.000000069 16 6 -0.000000757 0.000000434 0.000000080 17 6 -0.000000693 0.000000696 0.000000224 18 6 -0.000000155 0.000000929 0.000000407 19 6 0.000000264 0.000000394 0.000000416 20 6 0.000000166 0.000000389 0.000000137 21 6 0.000000017 -0.000000095 -0.000000072 22 6 -0.000000048 -0.000000149 -0.000000036 23 6 -0.000000273 0.000000073 -0.000000033 24 6 0.000000226 -0.000000099 0.000000013 25 6 0.000000641 -0.000000013 0.000000101 26 6 0.000000553 0.000000035 0.000000005 27 6 0.000000939 -0.000000138 0.000000165 28 6 0.000001367 0.000000044 0.000000250 29 6 0.000001449 0.000000155 0.000000191 30 6 0.000001085 -0.000000049 0.000000232 31 6 0.000001651 0.000000192 0.000000654 32 1 -0.000000912 -0.000000442 -0.000000423 33 1 -0.000001401 -0.000000550 -0.000000575 34 1 -0.000001036 0.000000513 0.000000057 35 1 -0.000000165 0.000001113 0.000000527 36 1 0.000000374 -0.000000077 0.000000000 37 1 -0.000000419 0.000000022 -0.000000144 38 1 0.000000184 -0.000000019 0.000000035 39 1 0.000000821 0.000000015 0.000000230 40 1 0.000001769 0.000000141 0.000000467 41 1 0.000001118 0.000000052 0.000000285 42 1 -0.000000024 -0.000000669 -0.000000360 43 1 -0.000000486 -0.000000837 -0.000000522 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002022 RMS 0.000000595 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000258 RMS 0.000000052 Search for a local minimum. Step number 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= 2.27D-12 DEPred=-2.57D-12 R=-8.84D-01 Trust test=-8.84D-01 RLast= 7.49D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 0 0 1 1 0 -1 1 0 Eigenvalues --- 0.00110 0.00321 0.00561 0.00665 0.01100 Eigenvalues --- 0.01190 0.01488 0.01532 0.01612 0.01839 Eigenvalues --- 0.01867 0.01876 0.01962 0.02081 0.02119 Eigenvalues --- 0.02122 0.02152 0.02182 0.02188 0.02220 Eigenvalues --- 0.02225 0.02232 0.02254 0.02258 0.02267 Eigenvalues --- 0.02302 0.02357 0.02425 0.02507 0.02531 Eigenvalues --- 0.02618 0.03440 0.04265 0.05245 0.05410 Eigenvalues --- 0.05613 0.06182 0.06381 0.07170 0.07434 Eigenvalues --- 0.08120 0.08163 0.09287 0.12724 0.13103 Eigenvalues --- 0.15542 0.15716 0.15833 0.15933 0.15975 Eigenvalues --- 0.16002 0.16004 0.16014 0.16035 0.16133 Eigenvalues --- 0.16214 0.16451 0.19777 0.21552 0.22053 Eigenvalues --- 0.22851 0.23049 0.23312 0.23600 0.23757 Eigenvalues --- 0.23929 0.24284 0.24786 0.24892 0.24935 Eigenvalues --- 0.25089 0.25493 0.25862 0.26211 0.26447 Eigenvalues --- 0.27577 0.30325 0.32745 0.34163 0.34669 Eigenvalues --- 0.34908 0.35430 0.35525 0.35796 0.35865 Eigenvalues --- 0.35882 0.35920 0.35968 0.36063 0.36234 Eigenvalues --- 0.36358 0.36504 0.36956 0.38662 0.40015 Eigenvalues --- 0.40488 0.41096 0.41551 0.42433 0.42981 Eigenvalues --- 0.43920 0.44699 0.45084 0.46073 0.46254 Eigenvalues --- 0.46966 0.47266 0.47499 0.47528 0.49605 Eigenvalues --- 0.49864 0.51433 0.52297 0.52648 0.53861 Eigenvalues --- 0.54165 0.54329 0.54790 0.55947 0.56963 Eigenvalues --- 0.60963 0.67531 1.28756 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 32 31 30 29 28 27 26 25 RFO step: Lambda=-5.18317400D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.16264 0.83736 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001857 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34424 0.00000 0.00000 0.00000 0.00000 3.34424 R2 3.19374 -0.00000 0.00000 -0.00000 0.00000 3.19374 R3 2.53761 -0.00000 -0.00000 -0.00000 -0.00000 2.53761 R4 2.57882 -0.00000 -0.00000 0.00000 -0.00000 2.57882 R5 1.82276 0.00000 -0.00000 0.00000 -0.00000 1.82276 R6 2.66387 -0.00000 -0.00000 -0.00000 -0.00000 2.66387 R7 2.56532 -0.00000 -0.00000 0.00000 -0.00000 2.56532 R8 2.48643 -0.00000 -0.00000 -0.00000 -0.00000 2.48643 R9 2.55376 0.00000 -0.00000 0.00000 0.00000 2.55376 R10 2.48837 0.00000 0.00000 -0.00000 0.00000 2.48837 R11 2.54294 0.00000 0.00000 0.00000 0.00000 2.54294 R12 2.71707 -0.00000 -0.00000 0.00000 -0.00000 2.71707 R13 2.52435 0.00000 0.00000 0.00000 0.00000 2.52435 R14 2.53347 -0.00000 -0.00000 -0.00000 -0.00000 2.53347 R15 2.18966 -0.00000 -0.00000 -0.00000 -0.00000 2.18966 R16 2.03527 -0.00000 0.00000 -0.00000 -0.00000 2.03527 R17 2.03345 0.00000 0.00000 0.00000 0.00000 2.03345 R18 2.91675 -0.00000 -0.00000 -0.00000 -0.00000 2.91675 R19 2.04768 0.00000 0.00000 0.00000 0.00000 2.04768 R20 2.05702 0.00000 -0.00000 0.00000 0.00000 2.05702 R21 2.95420 0.00000 0.00000 0.00000 0.00000 2.95420 R22 2.77511 0.00000 -0.00000 0.00000 -0.00000 2.77511 R23 2.63483 0.00000 0.00000 0.00000 0.00000 2.63483 R24 2.62753 0.00000 -0.00000 0.00000 -0.00000 2.62753 R25 2.61390 0.00000 -0.00000 0.00000 0.00000 2.61390 R26 2.03921 0.00000 -0.00000 0.00000 0.00000 2.03921 R27 2.63618 0.00000 0.00000 -0.00000 0.00000 2.63618 R28 2.59433 0.00000 0.00000 -0.00000 -0.00000 2.59433 R29 2.04946 0.00000 0.00000 -0.00000 0.00000 2.04946 R30 2.57046 -0.00000 -0.00000 0.00000 -0.00000 2.57046 R31 2.61316 0.00000 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000113 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.945180D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230422 5.330083 7.763597 2 9 0 -0.203581 7.355430 1.467818 3 9 0 3.054933 10.102380 4.835540 4 8 0 2.795745 5.892482 5.092401 5 1 0 1.848585 5.713661 5.056490 6 7 0 4.825376 6.250011 1.486283 7 7 0 4.794778 8.246446 2.543002 8 7 0 4.713263 7.233242 3.433530 9 7 0 1.924307 7.702738 8.770838 10 7 0 -0.168175 9.200036 15.905341 11 6 0 4.864256 7.603938 1.395708 12 6 0 4.719670 6.055153 2.783237 13 6 0 4.478086 7.503269 4.826039 14 6 0 2.992693 7.285280 5.184378 15 6 0 2.086294 8.055940 4.170265 16 6 0 1.291248 7.347093 3.270550 17 6 0 0.557313 8.048033 2.330703 18 6 0 0.529599 9.442643 2.312421 19 6 0 1.357716 10.111255 3.179560 20 6 0 2.140999 9.441473 4.067297 21 6 0 2.641613 7.810411 6.510102 22 6 0 2.259318 7.094468 7.629693 23 6 0 1.765549 5.490817 9.380487 24 6 0 1.654980 6.829082 9.751420 25 6 0 1.266452 7.316553 11.080808 26 6 0 1.070457 6.442317 12.152842 27 6 0 0.701235 6.922706 13.394986 28 6 0 0.523252 8.296112 13.582259 29 6 0 0.719715 9.179047 12.516711 30 6 0 1.088510 8.688658 11.278696 31 6 0 0.141665 8.795878 14.864533 32 1 0 4.952240 8.129954 0.460008 33 1 0 4.647785 5.110995 3.294408 34 1 0 1.281011 6.268622 3.235137 35 1 0 -0.185323 9.941263 1.667083 36 1 0 2.660964 8.883476 6.635186 37 1 0 1.585629 4.618594 9.986065 38 1 0 1.211405 5.378265 12.027260 39 1 0 0.551802 6.243776 14.221564 40 1 0 0.581634 10.239933 12.665840 41 1 0 1.242856 9.360576 10.447628 42 1 0 4.763424 8.531821 5.012634 43 1 0 5.075300 6.832095 5.440655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.047215 0.000000 3 F 5.659342 5.431870 0.000000 4 O 2.787682 4.926842 4.225684 0.000000 5 H 2.760682 4.448073 4.556858 0.964561 0.000000 6 N 6.854541 5.149048 5.403030 4.153471 4.679245 7 N 6.506589 5.189752 3.424512 4.004587 4.627383 8 N 5.341909 5.296631 3.598283 2.868164 3.626225 9 N 2.595714 7.614633 4.745858 4.191340 4.214089 10 N 9.328333 14.554928 11.564737 11.689501 11.572368 11 C 7.256550 5.074439 4.620423 4.568738 5.105756 12 C 5.614808 5.259225 4.833564 3.010015 3.677965 13 C 4.289986 5.763464 2.963247 2.344325 3.189057 14 C 3.325090 4.902439 2.839298 1.409658 1.948159 15 C 4.512549 3.610743 2.359825 2.456462 2.515585 16 C 5.013766 2.341886 3.626484 2.774625 2.483607 17 C 6.301023 1.342844 4.090558 4.157398 3.813999 18 C 7.037135 2.367988 3.630247 5.046518 4.814036 19 C 6.680914 3.600317 2.371265 4.850251 4.806521 20 C 5.529390 4.075037 1.364651 3.751648 3.867892 21 C 2.809333 5.807475 2.868469 2.389997 2.671749 22 C 1.769695 6.640984 4.181845 2.858387 2.949017 23 C 1.690052 8.364484 6.601937 4.428355 4.330532 24 C 2.555302 8.505843 6.069615 4.887231 4.829494 25 C 3.984870 9.724819 7.068442 6.342534 6.261035 26 C 4.674190 10.799385 8.418855 7.288949 7.175977 27 C 6.048752 11.969264 9.429440 8.624457 8.503454 28 C 6.750450 12.172627 9.283162 9.111496 9.006348 29 C 6.299908 11.236374 8.081223 8.380441 8.302900 30 C 4.993987 9.985005 6.883291 7.000251 6.938600 31 C 8.173000 13.478356 10.524960 10.534155 10.421677 32 H 8.281907 5.310184 5.160961 5.578155 6.049693 33 H 5.085793 5.648865 5.461336 2.696953 3.362092 34 H 4.721143 2.551192 4.517277 2.425970 1.986818 35 H 8.016626 2.593563 4.534792 6.083765 5.787700 36 H 3.753036 6.102642 2.208996 3.368145 3.633177 37 H 2.421021 9.124258 7.665421 5.199531 5.056583 38 H 4.384009 10.835736 8.799812 7.132098 7.007862 39 H 6.734830 12.824368 10.452365 9.407460 9.271529 40 H 7.131417 11.590195 8.212778 9.008862 8.943965 41 H 4.942082 9.313956 5.943856 6.566399 6.536916 42 H 4.922907 6.214561 2.327437 3.293059 4.054656 43 H 3.968051 6.627511 3.891376 2.490086 3.436593 6 7 8 9 10 6 N 0.000000 7 N 2.259058 0.000000 8 N 2.184281 1.351394 0.000000 9 N 7.974419 6.879038 6.040328 0.000000 10 N 15.541797 14.286089 13.536720 7.584294 0.000000 11 C 1.357510 1.316787 2.076760 7.940127 15.440284 12 C 1.315764 2.205701 1.345666 6.810283 14.351688 13 C 3.584025 2.421747 1.437812 4.703511 12.133331 14 C 4.255163 3.338894 2.455308 3.765424 11.340037 15 C 4.238833 3.165464 2.849662 4.616954 12.004316 16 C 4.108194 3.689565 3.427785 5.548009 12.853064 17 C 4.707684 4.247417 4.376303 6.592666 13.642737 18 C 5.415635 4.435742 4.862240 6.832542 13.612980 19 C 5.459034 3.961833 4.427996 6.114276 12.849287 20 C 4.904379 3.285439 3.448838 5.019308 12.063576 21 C 5.695825 4.534769 3.753685 2.374247 9.904367 22 C 6.711129 5.799140 4.863012 1.335828 8.877641 23 C 8.500435 7.970002 6.862315 2.299885 7.750569 24 C 8.871258 7.989276 7.030802 1.340654 6.842227 25 C 10.288750 9.284822 8.388582 2.432668 5.374177 26 C 11.309814 10.463005 9.482721 3.708864 4.818763 27 C 12.620550 11.673686 10.743529 4.846349 3.499141 28 C 13.000286 11.836959 11.030983 5.046268 2.586864 29 C 12.128728 10.814377 10.111318 4.202629 3.503085 30 C 10.761158 9.499702 8.763772 2.821338 4.821474 31 C 14.401256 13.182316 12.410043 6.442506 1.158718 32 H 2.145581 2.092183 3.114969 8.855551 16.307116 33 H 2.144345 3.227579 2.127810 6.642722 14.104941 34 H 3.952386 4.091136 3.570742 5.754521 13.085389 35 H 6.226164 5.333015 5.869399 7.741115 14.257550 36 H 6.175032 4.658856 4.145577 2.549081 9.697423 37 H 9.241417 8.880267 7.717137 3.332180 7.687865 38 H 11.177340 10.536516 9.463411 4.063949 5.616822 39 H 13.433200 12.585799 11.605106 5.807129 3.477492 40 H 12.606004 11.144345 10.552066 4.838509 3.483958 41 H 10.139811 8.737308 8.109676 2.454471 5.639452 42 H 4.200672 2.486263 2.045090 4.782474 11.975736 43 H 4.004790 3.236583 2.078591 4.666572 11.941978 11 12 13 14 15 11 C 0.000000 12 C 2.084437 0.000000 13 C 3.453467 2.515639 0.000000 14 C 4.237725 3.203302 1.543477 0.000000 15 C 3.952157 3.586316 2.540896 1.563297 0.000000 16 C 4.043191 3.696034 3.549630 2.561537 1.394291 17 C 4.429582 4.636979 4.679309 3.828358 2.392036 18 C 4.796921 5.408646 5.066557 4.355362 2.792459 19 C 4.665253 5.283159 4.387390 3.831263 2.395129 20 C 4.234389 4.445842 3.129584 2.573405 1.390431 21 C 5.580305 4.613976 2.510586 1.468524 2.417333 22 C 6.775532 5.533683 3.598684 2.560042 3.594719 23 C 8.821790 7.250450 5.670170 4.725814 5.816283 24 C 8.984308 7.651592 5.716978 4.780739 5.730663 25 C 10.335761 9.075546 7.033605 6.144004 6.998174 26 C 11.465523 10.062612 8.149823 7.277711 8.207146 27 C 12.719179 11.380233 9.382352 8.532077 9.396706 28 C 12.955132 11.800453 9.640576 8.811602 9.543920 29 C 11.972255 10.977198 8.722386 7.906699 8.531827 30 C 10.635147 9.606951 7.384522 6.537286 7.205949 31 C 14.322460 13.207097 11.011210 10.203709 10.894791 32 H 1.077018 3.123504 4.436190 5.183914 4.688830 33 H 3.141129 1.076057 2.845640 3.322474 4.000132 34 H 4.243373 3.474789 3.778440 2.786214 2.171969 35 H 5.570904 6.356619 6.137605 5.433727 3.870479 36 H 5.826135 5.203383 2.912030 2.183832 2.662874 37 H 9.667261 7.985403 6.581302 5.669855 6.774182 38 H 11.459792 9.910503 8.188066 7.323573 8.346720 39 H 13.599628 12.175468 10.260503 9.418780 10.327982 40 H 12.341200 11.502242 9.172467 8.397348 8.899923 41 H 9.906441 9.041955 6.746745 5.922042 6.466742 42 H 3.735410 3.332568 1.083584 2.172291 2.846590 43 H 4.123334 2.791412 1.088527 2.146697 3.470712 16 17 18 19 20 16 C 0.000000 17 C 1.383217 0.000000 18 C 2.426819 1.395005 0.000000 19 C 2.766457 2.370251 1.372861 0.000000 20 C 2.396520 2.732306 2.382478 1.360228 0.000000 21 C 3.540175 4.676339 4.974465 4.246738 2.979642 22 C 4.472482 5.646716 6.064588 5.451382 4.267679 23 C 6.403285 7.595963 8.191585 7.743790 6.631639 24 C 6.511705 7.599853 7.964665 7.351896 6.274556 25 C 7.810357 8.809216 9.052504 8.381433 7.380342 26 C 8.930984 9.965745 10.301863 9.698630 8.690054 27 C 10.150488 11.122295 11.366740 10.721602 9.768464 28 C 10.383727 11.254342 11.328010 10.592791 9.719231 29 C 9.443209 10.249894 10.209464 9.405235 8.572135 30 C 8.122272 8.986610 9.015263 8.227531 7.326578 31 C 11.740569 12.562999 12.574749 11.821489 10.999747 32 H 4.681333 4.777195 4.971352 4.923628 4.757698 33 H 4.033243 5.127074 6.056974 5.986681 5.063040 34 H 1.079101 2.123215 3.389754 3.843800 3.391025 35 H 3.388375 2.139210 1.084526 2.167361 3.379733 36 H 3.944283 4.863321 4.851977 3.891947 2.678764 37 H 7.254620 8.451217 9.125320 8.749274 7.655091 38 H 8.975668 10.078627 10.552825 10.035158 8.985255 39 H 11.031264 12.026968 12.331298 11.727435 10.763826 40 H 9.856142 10.565041 10.384202 9.518843 8.775198 41 H 7.454321 8.250892 8.166827 7.307635 6.443743 42 H 4.061336 5.011804 5.103531 4.177754 2.932276 43 H 4.392451 5.618053 6.104441 5.448474 4.159938 21 22 23 24 25 21 C 0.000000 22 C 1.382826 0.000000 23 C 3.793036 2.425034 0.000000 24 C 3.527406 2.222022 1.393115 0.000000 25 C 4.798575 3.597958 2.544308 1.468283 0.000000 26 C 6.015042 4.722031 3.012384 2.501616 1.397126 27 C 7.207962 5.974591 4.393093 3.767489 2.414540 28 C 7.398565 6.315926 5.202678 4.255386 2.787317 29 C 6.453387 5.531617 4.953050 3.747518 2.414461 30 C 5.091458 4.150598 3.779916 2.472142 1.397675 31 C 8.775956 7.728012 6.605693 5.683515 4.215462 32 H 6.484191 7.728417 9.833361 9.944573 11.271559 33 H 4.653199 5.332320 6.744769 7.321319 8.770743 34 H 3.867007 4.577251 6.213300 6.551024 7.915361 35 H 5.998910 7.045085 9.116413 8.856009 9.880029 36 H 1.080505 2.085884 4.455175 3.865676 4.915635 37 H 4.835817 3.483720 1.076972 2.223989 2.929048 38 H 6.196762 4.835501 2.706501 2.735155 2.157721 39 H 8.141763 6.862365 5.047390 4.641311 3.394985 40 H 6.931032 6.170199 5.894854 4.613006 3.395210 41 H 4.456865 3.756221 4.048090 2.657633 2.139977 42 H 2.695353 3.896861 6.108445 5.917587 7.108335 43 H 2.832605 3.576378 5.317496 5.502844 6.823002 26 27 28 29 30 26 C 0.000000 27 C 1.382035 0.000000 28 C 2.404001 1.397495 0.000000 29 C 2.783004 2.421319 1.397700 0.000000 30 C 2.410499 2.783389 2.404165 1.381727 0.000000 31 C 3.708796 2.445703 1.428146 2.448107 3.710288 32 H 12.435382 13.669022 13.850524 12.821035 11.501503 33 H 9.645805 10.994509 11.532416 10.818024 9.445474 34 H 8.921882 10.197377 10.571086 9.743369 8.401933 35 H 11.125231 12.142545 12.049067 10.913959 9.776236 36 H 6.239672 7.306166 7.292231 6.200657 4.906399 37 H 2.878592 4.208542 5.252179 5.286937 4.299238 38 H 1.080668 2.125146 3.377189 3.863581 3.396197 39 H 2.141969 1.080049 2.149792 3.398608 3.863415 40 H 3.863159 3.398522 2.149807 1.080178 2.141855 41 H 3.384334 3.863093 3.387746 2.141899 1.079801 42 H 8.305818 9.452749 9.564156 8.548781 7.265888 43 H 7.825864 9.078108 9.441938 8.634227 7.309176 31 32 33 34 35 31 C 0.000000 32 H 15.201165 0.000000 33 H 12.951883 4.152184 0.000000 34 H 11.955250 4.964254 3.560728 0.000000 35 H 13.251095 5.579643 7.024145 4.254083 0.000000 36 H 8.606782 6.629522 5.416629 4.505782 5.822569 37 H 6.582870 10.696237 7.375469 6.956323 10.033571 38 H 4.568866 12.464628 9.388442 8.837364 11.406361 39 H 2.663615 14.570585 11.724462 11.010629 13.108385 40 H 2.667043 13.135317 11.430806 10.256637 11.029510 41 H 4.586999 10.725041 8.990052 7.847399 8.914868 42 H 10.885325 4.574227 3.829846 4.517607 6.137535 43 H 10.816962 5.148439 2.784121 4.424753 7.181986 36 37 38 39 40 36 H 0.000000 37 H 5.529373 0.000000 38 H 6.592586 2.209891 0.000000 39 H 8.304800 4.652898 2.449317 0.000000 40 H 6.521685 6.307824 4.943704 4.288407 0.000000 41 H 4.095530 4.776707 4.284276 4.943136 2.476075 42 H 2.678932 7.081437 8.471524 10.381584 8.886877 43 H 3.385866 6.143138 7.773459 9.895075 9.165680 41 42 43 41 H 0.000000 42 H 6.528430 0.000000 43 H 6.793425 1.780319 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3366377 0.0584630 0.0557307 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.4822010787 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.4469551003 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-47478.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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 986. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 2329 1823. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 986. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3165 986. Error on total polarization charges = 0.00602 SCF Done: E(RPW6B95D3) = -1756.79213802 A.U. after 5 cycles NFock= 5 Conv=0.24D-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 -0.000000568 -0.000000086 -0.000000175 2 9 -0.000000977 0.000001129 0.000000396 3 9 0.000000502 -0.000000100 0.000000064 4 8 -0.000000842 -0.000000064 -0.000000218 5 1 -0.000000909 0.000000223 -0.000000076 6 7 -0.000001338 -0.000000477 -0.000000541 7 7 -0.000000524 -0.000000545 -0.000000413 8 7 -0.000000696 -0.000000563 -0.000000453 9 7 0.000000356 -0.000000051 0.000000026 10 7 0.000002028 0.000000123 0.000000486 11 6 -0.000000923 -0.000000472 -0.000000438 12 6 -0.000001180 -0.000000539 -0.000000539 13 6 -0.000000392 -0.000000604 -0.000000395 14 6 -0.000000381 -0.000000145 -0.000000158 15 6 -0.000000317 0.000000163 0.000000042 16 6 -0.000000701 0.000000545 0.000000107 17 6 -0.000000603 0.000000856 0.000000322 18 6 -0.000000186 0.000000793 0.000000405 19 6 0.000000139 0.000000512 0.000000266 20 6 0.000000061 0.000000165 0.000000099 21 6 0.000000006 -0.000000132 -0.000000074 22 6 -0.000000044 -0.000000064 -0.000000032 23 6 -0.000000250 -0.000000050 -0.000000073 24 6 0.000000238 -0.000000021 0.000000023 25 6 0.000000612 -0.000000002 0.000000147 26 6 0.000000514 -0.000000004 0.000000113 27 6 0.000000879 0.000000015 0.000000195 28 6 0.000001352 0.000000052 0.000000308 29 6 0.000001452 0.000000086 0.000000345 30 6 0.000001087 0.000000047 0.000000251 31 6 0.000001710 0.000000119 0.000000462 32 1 -0.000000913 -0.000000449 -0.000000433 33 1 -0.000001394 -0.000000547 -0.000000583 34 1 -0.000001036 0.000000537 0.000000062 35 1 -0.000000125 0.000001097 0.000000566 36 1 0.000000364 -0.000000138 0.000000007 37 1 -0.000000427 -0.000000035 -0.000000098 38 1 0.000000154 -0.000000049 0.000000009 39 1 0.000000797 0.000000017 0.000000181 40 1 0.000001813 0.000000115 0.000000450 41 1 0.000001162 0.000000054 0.000000276 42 1 -0.000000017 -0.000000690 -0.000000371 43 1 -0.000000483 -0.000000825 -0.000000540 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002028 RMS 0.000000593 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 0.000000011 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= 2.27D-12 DEPred=-1.95D-11 R=-1.17D-01 Trust test=-1.17D-01 RLast= 6.28D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 0 0 1 1 0 -1 1 0 Eigenvalues --- 0.00085 0.00361 0.00554 0.00673 0.01111 Eigenvalues --- 0.01200 0.01491 0.01527 0.01611 0.01840 Eigenvalues --- 0.01852 0.01877 0.01961 0.02080 0.02118 Eigenvalues --- 0.02121 0.02124 0.02182 0.02188 0.02217 Eigenvalues --- 0.02226 0.02228 0.02254 0.02256 0.02260 Eigenvalues --- 0.02303 0.02359 0.02426 0.02506 0.02531 Eigenvalues --- 0.02616 0.03436 0.04262 0.05266 0.05413 Eigenvalues --- 0.05611 0.06209 0.06380 0.07216 0.07447 Eigenvalues --- 0.08122 0.08172 0.09293 0.12721 0.13100 Eigenvalues --- 0.15550 0.15732 0.15849 0.15938 0.15979 Eigenvalues --- 0.16001 0.16004 0.16014 0.16042 0.16132 Eigenvalues --- 0.16217 0.16452 0.19826 0.21693 0.22055 Eigenvalues --- 0.22862 0.23049 0.23302 0.23597 0.23740 Eigenvalues --- 0.23929 0.24269 0.24794 0.24896 0.24938 Eigenvalues --- 0.25090 0.25499 0.25862 0.26220 0.26433 Eigenvalues --- 0.27579 0.30406 0.32744 0.34106 0.34720 Eigenvalues --- 0.34907 0.35430 0.35524 0.35801 0.35864 Eigenvalues --- 0.35882 0.35924 0.35970 0.36064 0.36243 Eigenvalues --- 0.36363 0.36502 0.36994 0.38723 0.39971 Eigenvalues --- 0.40601 0.41132 0.41555 0.42406 0.42984 Eigenvalues --- 0.43858 0.44691 0.45095 0.46068 0.46244 Eigenvalues --- 0.46959 0.47263 0.47503 0.47542 0.49590 Eigenvalues --- 0.49873 0.51449 0.52292 0.52642 0.53919 Eigenvalues --- 0.54165 0.54346 0.54782 0.55926 0.56971 Eigenvalues --- 0.60967 0.67465 1.28753 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 35 34 33 32 31 30 29 28 27 26 RFO step: Lambda=-1.41543729D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.87617 0.12383 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000256 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34424 0.00000 -0.00000 0.00000 0.00000 3.34424 R2 3.19374 0.00000 -0.00000 0.00000 0.00000 3.19374 R3 2.53761 -0.00000 0.00000 -0.00000 -0.00000 2.53761 R4 2.57882 0.00000 0.00000 0.00000 0.00000 2.57882 R5 1.82276 0.00000 0.00000 0.00000 0.00000 1.82276 R6 2.66387 -0.00000 0.00000 -0.00000 -0.00000 2.66387 R7 2.56532 0.00000 0.00000 -0.00000 -0.00000 2.56532 R8 2.48643 0.00000 0.00000 -0.00000 0.00000 2.48643 R9 2.55376 0.00000 -0.00000 0.00000 0.00000 2.55376 R10 2.48837 -0.00000 -0.00000 -0.00000 -0.00000 2.48837 R11 2.54294 0.00000 -0.00000 0.00000 0.00000 2.54294 R12 2.71707 0.00000 0.00000 0.00000 0.00000 2.71707 R13 2.52435 -0.00000 -0.00000 -0.00000 -0.00000 2.52435 R14 2.53347 0.00000 0.00000 0.00000 0.00000 2.53347 R15 2.18966 -0.00000 0.00000 -0.00000 -0.00000 2.18966 R16 2.03527 -0.00000 0.00000 -0.00000 -0.00000 2.03527 R17 2.03345 0.00000 -0.00000 0.00000 0.00000 2.03345 R18 2.91675 -0.00000 0.00000 -0.00000 -0.00000 2.91675 R19 2.04768 0.00000 -0.00000 0.00000 0.00000 2.04768 R20 2.05702 0.00000 -0.00000 0.00000 0.00000 2.05702 R21 2.95420 -0.00000 -0.00000 0.00000 0.00000 2.95420 R22 2.77511 -0.00000 0.00000 0.00000 0.00000 2.77511 R23 2.63483 -0.00000 -0.00000 0.00000 0.00000 2.63483 R24 2.62753 0.00000 0.00000 0.00000 0.00000 2.62753 R25 2.61390 -0.00000 -0.00000 -0.00000 -0.00000 2.61390 R26 2.03921 -0.00000 -0.00000 -0.00000 -0.00000 2.03921 R27 2.63618 -0.00000 -0.00000 -0.00000 -0.00000 2.63618 R28 2.59433 -0.00000 0.00000 -0.00000 -0.00000 2.59433 R29 2.04946 -0.00000 -0.00000 -0.00000 -0.00000 2.04946 R30 2.57046 0.00000 0.00000 0.00000 0.00000 2.57046 R31 2.61316 0.00000 -0.00000 0.00000 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0.00000 -0.00583 D95 -0.00119 0.00000 0.00000 -0.00000 0.00000 -0.00119 D96 3.14154 0.00000 0.00000 -0.00000 -0.00000 3.14154 D97 3.13796 0.00000 0.00000 0.00000 0.00000 3.13796 D98 -0.00250 0.00000 0.00000 0.00000 0.00000 -0.00250 D99 0.00142 0.00000 -0.00000 -0.00000 -0.00000 0.00142 D100 -3.14100 0.00000 -0.00000 -0.00000 -0.00000 -3.14100 D101 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D102 -0.00054 0.00000 0.00000 0.00000 0.00000 -0.00054 D103 0.00073 -0.00000 -0.00000 0.00000 -0.00000 0.00073 D104 3.14114 0.00000 -0.00000 -0.00000 -0.00000 3.14114 D105 -3.14003 -0.00000 -0.00000 0.00000 -0.00000 -3.14003 D106 0.00038 0.00000 -0.00000 -0.00000 -0.00000 0.00038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000016 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-4.101401D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230423 5.330083 7.763597 2 9 0 -0.203581 7.355428 1.467818 3 9 0 3.054932 10.102381 4.835540 4 8 0 2.795746 5.892482 5.092401 5 1 0 1.848586 5.713661 5.056490 6 7 0 4.825376 6.250012 1.486282 7 7 0 4.794778 8.246447 2.543002 8 7 0 4.713263 7.233243 3.433529 9 7 0 1.924307 7.702738 8.770838 10 7 0 -0.168176 9.200036 15.905341 11 6 0 4.864256 7.603939 1.395707 12 6 0 4.719671 6.055154 2.783237 13 6 0 4.478087 7.503270 4.826038 14 6 0 2.992693 7.285280 5.184378 15 6 0 2.086294 8.055939 4.170265 16 6 0 1.291248 7.347092 3.270551 17 6 0 0.557313 8.048031 2.330703 18 6 0 0.529598 9.442641 2.312422 19 6 0 1.357714 10.111254 3.179560 20 6 0 2.140998 9.441472 4.067297 21 6 0 2.641613 7.810411 6.510102 22 6 0 2.259319 7.094468 7.629693 23 6 0 1.765550 5.490817 9.380488 24 6 0 1.654980 6.829082 9.751420 25 6 0 1.266452 7.316553 11.080808 26 6 0 1.070453 6.442317 12.152841 27 6 0 0.701230 6.922705 13.394985 28 6 0 0.523252 8.296112 13.582259 29 6 0 0.719720 9.179047 12.516712 30 6 0 1.088514 8.688659 11.278697 31 6 0 0.141665 8.795878 14.864533 32 1 0 4.952238 8.129955 0.460007 33 1 0 4.647787 5.110996 3.294408 34 1 0 1.281012 6.268621 3.235137 35 1 0 -0.185325 9.941260 1.667083 36 1 0 2.660964 8.883477 6.635186 37 1 0 1.585630 4.618594 9.986065 38 1 0 1.211397 5.378265 12.027258 39 1 0 0.551794 6.243775 14.221562 40 1 0 0.581641 10.239933 12.665842 41 1 0 1.242864 9.360577 10.447630 42 1 0 4.763424 8.531822 5.012634 43 1 0 5.075301 6.832097 5.440655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.047214 0.000000 3 F 5.659342 5.431870 0.000000 4 O 2.787682 4.926842 4.225684 0.000000 5 H 2.760681 4.448073 4.556858 0.964561 0.000000 6 N 6.854541 5.149048 5.403031 4.153471 4.679245 7 N 6.506589 5.189752 3.424512 4.004587 4.627383 8 N 5.341909 5.296631 3.598283 2.868164 3.626224 9 N 2.595714 7.614632 4.745858 4.191340 4.214089 10 N 9.328334 14.554927 11.564737 11.689501 11.572369 11 C 7.256550 5.074439 4.620423 4.568738 5.105756 12 C 5.614808 5.259225 4.833565 3.010015 3.677965 13 C 4.289986 5.763464 2.963247 2.344325 3.189057 14 C 3.325090 4.902439 2.839298 1.409658 1.948159 15 C 4.512549 3.610743 2.359825 2.456462 2.515585 16 C 5.013765 2.341886 3.626484 2.774625 2.483607 17 C 6.301022 1.342844 4.090558 4.157398 3.813999 18 C 7.037134 2.367988 3.630247 5.046518 4.814036 19 C 6.680914 3.600317 2.371265 4.850251 4.806521 20 C 5.529389 4.075037 1.364651 3.751648 3.867892 21 C 2.809333 5.807475 2.868469 2.389997 2.671749 22 C 1.769695 6.640984 4.181845 2.858387 2.949017 23 C 1.690052 8.364483 6.601937 4.428355 4.330532 24 C 2.555302 8.505842 6.069615 4.887231 4.829494 25 C 3.984870 9.724818 7.068442 6.342534 6.261035 26 C 4.674191 10.799382 8.418855 7.288949 7.175976 27 C 6.048752 11.969262 9.429440 8.624457 8.503453 28 C 6.750450 12.172627 9.283162 9.111496 9.006348 29 C 6.299909 11.236375 8.081223 8.380441 8.302901 30 C 4.993988 9.985007 6.883290 7.000251 6.938601 31 C 8.173000 13.478355 10.524960 10.534155 10.421677 32 H 8.281907 5.310184 5.160961 5.578155 6.049693 33 H 5.085794 5.648865 5.461336 2.696953 3.362092 34 H 4.721143 2.551192 4.517277 2.425970 1.986818 35 H 8.016625 2.593563 4.534792 6.083765 5.787700 36 H 3.753036 6.102642 2.208996 3.368145 3.633177 37 H 2.421021 9.124257 7.665421 5.199531 5.056583 38 H 4.384009 10.835732 8.799812 7.132098 7.007860 39 H 6.734830 12.824365 10.452365 9.407460 9.271528 40 H 7.131417 11.590197 8.212778 9.008863 8.943966 41 H 4.942082 9.313959 5.943855 6.566399 6.536917 42 H 4.922908 6.214561 2.327437 3.293059 4.054656 43 H 3.968052 6.627511 3.891377 2.490086 3.436593 6 7 8 9 10 6 N 0.000000 7 N 2.259058 0.000000 8 N 2.184281 1.351394 0.000000 9 N 7.974419 6.879038 6.040328 0.000000 10 N 15.541797 14.286089 13.536721 7.584294 0.000000 11 C 1.357510 1.316787 2.076760 7.940127 15.440284 12 C 1.315764 2.205701 1.345666 6.810283 14.351688 13 C 3.584025 2.421747 1.437812 4.703512 12.133331 14 C 4.255163 3.338894 2.455308 3.765424 11.340037 15 C 4.238833 3.165464 2.849662 4.616954 12.004316 16 C 4.108194 3.689565 3.427785 5.548009 12.853064 17 C 4.707683 4.247417 4.376303 6.592665 13.642736 18 C 5.415635 4.435743 4.862240 6.832541 13.612979 19 C 5.459034 3.961833 4.427997 6.114275 12.849286 20 C 4.904379 3.285439 3.448838 5.019307 12.063575 21 C 5.695825 4.534769 3.753685 2.374247 9.904367 22 C 6.711129 5.799141 4.863012 1.335828 8.877641 23 C 8.500435 7.970002 6.862315 2.299885 7.750569 24 C 8.871259 7.989277 7.030802 1.340654 6.842227 25 C 10.288750 9.284822 8.388583 2.432668 5.374177 26 C 11.309815 10.463006 9.482723 3.708865 4.818763 27 C 12.620550 11.673687 10.743530 4.846349 3.499142 28 C 13.000286 11.836959 11.030983 5.046268 2.586864 29 C 12.128728 10.814376 10.111318 4.202629 3.503085 30 C 10.761158 9.499701 8.763772 2.821338 4.821474 31 C 14.401256 13.182316 12.410043 6.442506 1.158718 32 H 2.145581 2.092183 3.114969 8.855551 16.307116 33 H 2.144345 3.227579 2.127810 6.642722 14.104942 34 H 3.952386 4.091136 3.570742 5.754520 13.085389 35 H 6.226164 5.333015 5.869399 7.741115 14.257548 36 H 6.175032 4.658856 4.145576 2.549081 9.697423 37 H 9.241417 8.880267 7.717137 3.332180 7.687865 38 H 11.177341 10.536517 9.463413 4.063950 5.616822 39 H 13.433201 12.585800 11.605107 5.807130 3.477492 40 H 12.606003 11.144344 10.552065 4.838509 3.483958 41 H 10.139810 8.737306 8.109674 2.454470 5.639452 42 H 4.200672 2.486263 2.045090 4.782475 11.975736 43 H 4.004790 3.236583 2.078591 4.666573 11.941979 11 12 13 14 15 11 C 0.000000 12 C 2.084437 0.000000 13 C 3.453467 2.515639 0.000000 14 C 4.237725 3.203302 1.543477 0.000000 15 C 3.952157 3.586316 2.540896 1.563297 0.000000 16 C 4.043191 3.696034 3.549630 2.561537 1.394291 17 C 4.429582 4.636979 4.679309 3.828358 2.392036 18 C 4.796921 5.408646 5.066557 4.355362 2.792459 19 C 4.665254 5.283159 4.387391 3.831263 2.395129 20 C 4.234389 4.445842 3.129584 2.573405 1.390431 21 C 5.580305 4.613976 2.510586 1.468524 2.417333 22 C 6.775532 5.533683 3.598684 2.560042 3.594719 23 C 8.821790 7.250450 5.670170 4.725814 5.816283 24 C 8.984308 7.651593 5.716978 4.780739 5.730663 25 C 10.335761 9.075546 7.033605 6.144004 6.998174 26 C 11.465524 10.062613 8.149824 7.277711 8.207145 27 C 12.719179 11.380233 9.382353 8.532077 9.396706 28 C 12.955132 11.800454 9.640576 8.811602 9.543920 29 C 11.972255 10.977197 8.722386 7.906699 8.531827 30 C 10.635146 9.606950 7.384521 6.537285 7.205949 31 C 14.322460 13.207098 11.011211 10.203709 10.894790 32 H 1.077018 3.123504 4.436190 5.183914 4.688830 33 H 3.141129 1.076057 2.845640 3.322474 4.000132 34 H 4.243373 3.474789 3.778440 2.786214 2.171969 35 H 5.570904 6.356619 6.137605 5.433727 3.870479 36 H 5.826135 5.203383 2.912030 2.183832 2.662874 37 H 9.667261 7.985403 6.581303 5.669855 6.774182 38 H 11.459794 9.910504 8.188069 7.323574 8.346719 39 H 13.599629 12.175469 10.260505 9.418780 10.327981 40 H 12.341199 11.502241 9.172466 8.397348 8.899923 41 H 9.906440 9.041954 6.746743 5.922042 6.466743 42 H 3.735410 3.332568 1.083584 2.172291 2.846590 43 H 4.123334 2.791412 1.088527 2.146697 3.470712 16 17 18 19 20 16 C 0.000000 17 C 1.383217 0.000000 18 C 2.426819 1.395005 0.000000 19 C 2.766457 2.370251 1.372861 0.000000 20 C 2.396520 2.732306 2.382478 1.360228 0.000000 21 C 3.540175 4.676339 4.974465 4.246738 2.979642 22 C 4.472482 5.646716 6.064587 5.451382 4.267679 23 C 6.403284 7.595962 8.191584 7.743789 6.631638 24 C 6.511705 7.599852 7.964664 7.351895 6.274555 25 C 7.810357 8.809216 9.052503 8.381432 7.380342 26 C 8.930983 9.965743 10.301860 9.698628 8.690053 27 C 10.150487 11.122293 11.366738 10.721600 9.768463 28 C 10.383726 11.254342 11.328009 10.592790 9.719231 29 C 9.443209 10.249895 10.209464 9.405235 8.572135 30 C 8.122272 8.986611 9.015263 8.227531 7.326578 31 C 11.740568 12.562998 12.574748 11.821488 10.999746 32 H 4.681333 4.777194 4.971352 4.923629 4.757698 33 H 4.033243 5.127073 6.056974 5.986681 5.063040 34 H 1.079101 2.123215 3.389754 3.843800 3.391025 35 H 3.388375 2.139210 1.084526 2.167361 3.379733 36 H 3.944283 4.863321 4.851977 3.891947 2.678764 37 H 7.254619 8.451216 9.125319 8.749273 7.655090 38 H 8.975666 10.078624 10.552822 10.035156 8.985254 39 H 11.031262 12.026965 12.331295 11.727433 10.763825 40 H 9.856144 10.565042 10.384204 9.518844 8.775198 41 H 7.454322 8.250894 8.166829 7.307636 6.443743 42 H 4.061336 5.011804 5.103531 4.177754 2.932276 43 H 4.392451 5.618053 6.104441 5.448475 4.159938 21 22 23 24 25 21 C 0.000000 22 C 1.382826 0.000000 23 C 3.793036 2.425034 0.000000 24 C 3.527406 2.222022 1.393115 0.000000 25 C 4.798575 3.597958 2.544308 1.468283 0.000000 26 C 6.015043 4.722031 3.012384 2.501616 1.397126 27 C 7.207962 5.974591 4.393093 3.767489 2.414540 28 C 7.398565 6.315926 5.202679 4.255386 2.787317 29 C 6.453387 5.531617 4.953050 3.747518 2.414461 30 C 5.091457 4.150598 3.779917 2.472142 1.397675 31 C 8.775956 7.728012 6.605694 5.683515 4.215462 32 H 6.484191 7.728417 9.833362 9.944573 11.271559 33 H 4.653199 5.332320 6.744770 7.321319 8.770743 34 H 3.867007 4.577251 6.213299 6.551024 7.915360 35 H 5.998910 7.045084 9.116412 8.856008 9.880028 36 H 1.080505 2.085884 4.455175 3.865677 4.915635 37 H 4.835817 3.483720 1.076972 2.223989 2.929048 38 H 6.196762 4.835501 2.706501 2.735155 2.157721 39 H 8.141763 6.862365 5.047390 4.641311 3.394985 40 H 6.931032 6.170199 5.894854 4.613006 3.395210 41 H 4.456864 3.756221 4.048090 2.657633 2.139977 42 H 2.695353 3.896861 6.108446 5.917587 7.108336 43 H 2.832605 3.576379 5.317497 5.502845 6.823002 26 27 28 29 30 26 C 0.000000 27 C 1.382035 0.000000 28 C 2.404001 1.397495 0.000000 29 C 2.783004 2.421319 1.397700 0.000000 30 C 2.410499 2.783389 2.404165 1.381727 0.000000 31 C 3.708796 2.445703 1.428146 2.448107 3.710288 32 H 12.435383 13.669022 13.850524 12.821035 11.501503 33 H 9.645806 10.994510 11.532416 10.818024 9.445473 34 H 8.921881 10.197376 10.571085 9.743370 8.401934 35 H 11.125228 12.142542 12.049066 10.913959 9.776236 36 H 6.239672 7.306166 7.292231 6.200656 4.906399 37 H 2.878592 4.208542 5.252180 5.286938 4.299238 38 H 1.080668 2.125146 3.377189 3.863581 3.396197 39 H 2.141969 1.080049 2.149792 3.398608 3.863415 40 H 3.863159 3.398522 2.149807 1.080178 2.141855 41 H 3.384334 3.863093 3.387746 2.141899 1.079801 42 H 8.305819 9.452750 9.564157 8.548780 7.265887 43 H 7.825867 9.078110 9.441939 8.634226 7.309175 31 32 33 34 35 31 C 0.000000 32 H 15.201165 0.000000 33 H 12.951883 4.152184 0.000000 34 H 11.955250 4.964253 3.560727 0.000000 35 H 13.251094 5.579643 7.024145 4.254082 0.000000 36 H 8.606782 6.629522 5.416629 4.505782 5.822569 37 H 6.582871 10.696237 7.375469 6.956322 10.033570 38 H 4.568866 12.464629 9.388444 8.837362 11.406357 39 H 2.663615 14.570585 11.724463 11.010627 13.108381 40 H 2.667043 13.135316 11.430805 10.256639 11.029512 41 H 4.586999 10.725040 8.990051 7.847401 8.914870 42 H 10.885325 4.574227 3.829846 4.517607 6.137536 43 H 10.816963 5.148439 2.784121 4.424753 7.181986 36 37 38 39 40 36 H 0.000000 37 H 5.529373 0.000000 38 H 6.592586 2.209891 0.000000 39 H 8.304801 4.652898 2.449317 0.000000 40 H 6.521684 6.307825 4.943704 4.288407 0.000000 41 H 4.095529 4.776707 4.284276 4.943136 2.476075 42 H 2.678932 7.081437 8.471527 10.381587 8.886875 43 H 3.385866 6.143139 7.773463 9.895078 9.165678 41 42 43 41 H 0.000000 42 H 6.528427 0.000000 43 H 6.793422 1.780319 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3366377 0.0584630 0.0557307 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.4822051006 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.4469591223 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-47478.chk" B after Tr= 0.000004 -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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1462. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3429 1155. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1462. Iteration 1 A^-1*A deviation from orthogonality is 2.77D-15 for 2470 2412. Error on total polarization charges = 0.00602 SCF Done: E(RPW6B95D3) = -1756.79213802 A.U. after 4 cycles NFock= 4 Conv=0.67D-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 -0.000000574 -0.000000070 -0.000000164 2 9 -0.000001000 0.000001111 0.000000367 3 9 0.000000416 -0.000000170 -0.000000005 4 8 -0.000000856 -0.000000080 -0.000000220 5 1 -0.000000898 0.000000229 -0.000000075 6 7 -0.000001337 -0.000000479 -0.000000534 7 7 -0.000000526 -0.000000540 -0.000000387 8 7 -0.000000694 -0.000000581 -0.000000450 9 7 0.000000352 -0.000000049 0.000000045 10 7 0.000002020 0.000000134 0.000000515 11 6 -0.000000922 -0.000000486 -0.000000461 12 6 -0.000001185 -0.000000523 -0.000000532 13 6 -0.000000370 -0.000000588 -0.000000400 14 6 -0.000000393 -0.000000159 -0.000000140 15 6 -0.000000310 0.000000269 0.000000041 16 6 -0.000000674 0.000000510 0.000000151 17 6 -0.000000645 0.000000774 0.000000289 18 6 -0.000000190 0.000000856 0.000000386 19 6 0.000000223 0.000000520 0.000000363 20 6 0.000000131 0.000000205 0.000000138 21 6 -0.000000001 -0.000000121 -0.000000055 22 6 -0.000000028 -0.000000079 -0.000000074 23 6 -0.000000250 -0.000000036 -0.000000079 24 6 0.000000235 -0.000000041 0.000000045 25 6 0.000000616 0.000000010 0.000000129 26 6 0.000000519 -0.000000005 0.000000116 27 6 0.000000876 0.000000069 0.000000216 28 6 0.000001342 0.000000078 0.000000338 29 6 0.000001437 0.000000051 0.000000381 30 6 0.000001075 0.000000049 0.000000273 31 6 0.000001746 0.000000069 0.000000339 32 1 -0.000000912 -0.000000446 -0.000000434 33 1 -0.000001394 -0.000000539 -0.000000588 34 1 -0.000001038 0.000000526 0.000000057 35 1 -0.000000151 0.000001110 0.000000538 36 1 0.000000366 -0.000000150 0.000000002 37 1 -0.000000426 -0.000000025 -0.000000104 38 1 0.000000165 -0.000000049 0.000000010 39 1 0.000000811 0.000000019 0.000000171 40 1 0.000001807 0.000000098 0.000000440 41 1 0.000001153 0.000000051 0.000000273 42 1 -0.000000023 -0.000000701 -0.000000375 43 1 -0.000000489 -0.000000820 -0.000000545 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002020 RMS 0.000000593 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 0.000000013 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 Trust test= 0.00D+00 RLast= 7.89D-06 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 0 0 1 1 0 -1 1 0 Eigenvalues --- 0.00087 0.00357 0.00562 0.00669 0.01102 Eigenvalues --- 0.01192 0.01486 0.01529 0.01612 0.01839 Eigenvalues --- 0.01857 0.01877 0.01950 0.02080 0.02119 Eigenvalues --- 0.02122 0.02131 0.02182 0.02188 0.02216 Eigenvalues --- 0.02226 0.02228 0.02254 0.02256 0.02260 Eigenvalues --- 0.02303 0.02358 0.02426 0.02507 0.02531 Eigenvalues --- 0.02617 0.03435 0.04264 0.05267 0.05415 Eigenvalues --- 0.05614 0.06202 0.06381 0.07185 0.07449 Eigenvalues --- 0.08122 0.08168 0.09291 0.12722 0.13101 Eigenvalues --- 0.15556 0.15721 0.15837 0.15937 0.15976 Eigenvalues --- 0.16001 0.16004 0.16014 0.16037 0.16133 Eigenvalues --- 0.16214 0.16453 0.19805 0.21589 0.22055 Eigenvalues --- 0.22854 0.23052 0.23305 0.23596 0.23746 Eigenvalues --- 0.23930 0.24289 0.24792 0.24896 0.24937 Eigenvalues --- 0.25095 0.25522 0.25862 0.26226 0.26460 Eigenvalues --- 0.27580 0.30399 0.32768 0.34180 0.34695 Eigenvalues --- 0.34910 0.35428 0.35524 0.35796 0.35864 Eigenvalues --- 0.35884 0.35921 0.35970 0.36063 0.36244 Eigenvalues --- 0.36366 0.36507 0.37023 0.38647 0.40050 Eigenvalues --- 0.40508 0.41153 0.41576 0.42428 0.42984 Eigenvalues --- 0.43885 0.44724 0.45078 0.46081 0.46250 Eigenvalues --- 0.46953 0.47266 0.47519 0.47532 0.49604 Eigenvalues --- 0.49911 0.51456 0.52293 0.52659 0.53905 Eigenvalues --- 0.54155 0.54335 0.54742 0.55939 0.56966 Eigenvalues --- 0.60974 0.67583 1.28751 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 36 35 34 33 32 31 30 29 28 27 RFO step: Lambda=-2.03151220D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.67555412D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001890 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34424 -0.00000 0.00000 0.00000 0.00000 3.34424 R2 3.19374 -0.00000 0.00000 0.00000 0.00000 3.19374 R3 2.53761 0.00000 0.00000 0.00000 0.00000 2.53761 R4 2.57882 -0.00000 0.00000 -0.00000 -0.00000 2.57882 R5 1.82276 -0.00000 0.00000 0.00000 0.00000 1.82276 R6 2.66387 0.00000 0.00000 -0.00000 -0.00000 2.66387 R7 2.56532 -0.00000 0.00000 -0.00000 -0.00000 2.56532 R8 2.48643 -0.00000 0.00000 -0.00000 -0.00000 2.48643 R9 2.55376 -0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48837 0.00000 0.00000 0.00000 0.00000 2.48837 R11 2.54294 -0.00000 0.00000 0.00000 0.00000 2.54294 R12 2.71707 -0.00000 0.00000 -0.00000 -0.00000 2.71707 R13 2.52435 0.00000 0.00000 0.00000 0.00000 2.52435 R14 2.53347 0.00000 0.00000 -0.00000 -0.00000 2.53347 R15 2.18966 0.00000 0.00000 0.00000 0.00000 2.18966 R16 2.03527 0.00000 0.00000 0.00000 0.00000 2.03527 R17 2.03345 -0.00000 0.00000 -0.00000 -0.00000 2.03345 R18 2.91675 0.00000 0.00000 0.00000 0.00000 2.91675 R19 2.04768 -0.00000 0.00000 0.00000 0.00000 2.04768 R20 2.05702 -0.00000 0.00000 -0.00000 -0.00000 2.05702 R21 2.95420 0.00000 0.00000 0.00000 0.00000 2.95420 R22 2.77511 -0.00000 0.00000 -0.00000 -0.00000 2.77511 R23 2.63483 0.00000 0.00000 -0.00000 -0.00000 2.63483 R24 2.62753 -0.00000 0.00000 -0.00000 -0.00000 2.62753 R25 2.61390 0.00000 0.00000 0.00000 0.00000 2.61390 R26 2.03921 0.00000 0.00000 0.00000 0.00000 2.03921 R27 2.63618 0.00000 0.00000 0.00000 0.00000 2.63618 R28 2.59433 0.00000 0.00000 0.00000 0.00000 2.59433 R29 2.04946 0.00000 0.00000 0.00000 0.00000 2.04946 R30 2.57046 -0.00000 0.00000 -0.00000 -0.00000 2.57046 R31 2.61316 -0.00000 0.00000 -0.00000 -0.00000 2.61316 R32 2.04186 -0.00000 0.00000 -0.00000 -0.00000 2.04186 R33 2.63261 -0.00000 0.00000 -0.00000 -0.00000 2.63261 R34 2.03518 0.00000 0.00000 0.00000 0.00000 2.03518 R35 2.77465 -0.00000 0.00000 -0.00000 -0.00000 2.77465 R36 2.64018 -0.00000 0.00000 -0.00000 -0.00000 2.64018 R37 2.64122 -0.00000 0.00000 -0.00000 -0.00000 2.64122 R38 2.61167 -0.00000 0.00000 0.00000 0.00000 2.61167 R39 2.04217 0.00000 0.00000 0.00000 0.00000 2.04217 R40 2.64088 -0.00000 0.00000 -0.00000 -0.00000 2.64088 R41 2.04100 -0.00000 0.00000 -0.00000 -0.00000 2.04100 R42 2.64127 -0.00000 0.00000 -0.00000 -0.00000 2.64127 R43 2.69881 -0.00000 0.00000 -0.00000 -0.00000 2.69881 R44 2.61109 -0.00000 0.00000 -0.00000 -0.00000 2.61109 R45 2.04124 -0.00000 0.00000 -0.00000 -0.00000 2.04124 R46 2.04053 0.00000 0.00000 0.00000 0.00000 2.04053 A1 1.55286 0.00000 0.00000 0.00000 0.00000 1.55286 A2 1.89948 -0.00000 0.00000 -0.00000 -0.00000 1.89948 A3 1.78828 -0.00000 0.00000 -0.00000 -0.00000 1.78828 A4 1.78391 0.00000 0.00000 -0.00000 -0.00000 1.78391 A5 1.91521 0.00000 0.00000 -0.00000 -0.00000 1.91521 A6 2.10281 -0.00000 0.00000 -0.00000 -0.00000 2.10281 A7 2.25650 0.00000 0.00000 0.00000 0.00000 2.25650 A8 1.95894 -0.00000 0.00000 -0.00000 -0.00000 1.95894 A9 2.01197 -0.00000 0.00000 0.00000 0.00000 2.01197 A10 2.15007 0.00000 0.00000 0.00000 0.00000 2.15007 A11 2.12112 0.00000 0.00000 -0.00000 -0.00000 2.12112 A12 1.92524 0.00000 0.00000 0.00000 0.00000 1.92524 A13 2.21875 -0.00000 0.00000 -0.00000 -0.00000 2.21875 A14 2.13919 -0.00000 0.00000 0.00000 0.00000 2.13919 A15 1.93450 0.00000 0.00000 0.00000 0.00000 1.93450 A16 1.87756 0.00000 0.00000 -0.00000 -0.00000 1.87756 A17 1.91910 -0.00000 0.00000 0.00000 0.00000 1.91910 A18 1.92570 0.00000 0.00000 -0.00000 -0.00000 1.92570 A19 1.88581 -0.00000 0.00000 0.00000 0.00000 1.88581 A20 1.92151 0.00000 0.00000 0.00000 0.00000 1.92151 A21 1.83263 0.00000 0.00000 0.00000 0.00000 1.83263 A22 1.94308 0.00000 0.00000 0.00000 0.00000 1.94308 A23 1.95931 -0.00000 0.00000 -0.00000 -0.00000 1.95931 A24 1.91532 -0.00000 0.00000 -0.00000 -0.00000 1.91532 A25 1.97051 0.00000 0.00000 -0.00000 -0.00000 1.97051 A26 1.84494 0.00000 0.00000 0.00000 0.00000 1.84494 A27 2.09276 0.00000 0.00000 -0.00000 -0.00000 2.09276 A28 2.11351 -0.00000 0.00000 -0.00000 -0.00000 2.11351 A29 2.07288 0.00000 0.00000 0.00000 0.00000 2.07288 A30 2.07531 -0.00000 0.00000 0.00000 0.00000 2.07531 A31 2.13493 0.00000 0.00000 -0.00000 -0.00000 2.13493 A32 2.07045 -0.00000 0.00000 0.00000 0.00000 2.07045 A33 2.06678 0.00000 0.00000 0.00000 0.00000 2.06678 A34 2.08972 0.00000 0.00000 0.00000 0.00000 2.08972 A35 2.12474 -0.00000 0.00000 -0.00000 -0.00000 2.12474 A36 2.05626 -0.00000 0.00000 -0.00000 -0.00000 2.05626 A37 2.07205 0.00000 0.00000 0.00000 0.00000 2.07205 A38 2.15264 0.00000 0.00000 -0.00000 -0.00000 2.15264 A39 2.11738 -0.00000 0.00000 0.00000 0.00000 2.11738 A40 2.05698 -0.00000 0.00000 0.00000 0.00000 2.05698 A41 2.11133 -0.00000 0.00000 0.00000 0.00000 2.11133 A42 2.11337 0.00000 0.00000 -0.00000 -0.00000 2.11337 A43 2.22921 -0.00000 0.00000 -0.00000 -0.00000 2.22921 A44 2.04357 0.00000 0.00000 0.00000 0.00000 2.04357 A45 2.01020 0.00000 0.00000 0.00000 0.00000 2.01020 A46 1.96628 -0.00000 0.00000 0.00000 0.00000 1.96628 A47 2.19193 -0.00000 0.00000 -0.00000 -0.00000 2.19193 A48 2.12377 0.00000 0.00000 -0.00000 -0.00000 2.12377 A49 1.94758 0.00000 0.00000 -0.00000 -0.00000 1.94758 A50 2.10236 -0.00000 0.00000 0.00000 0.00000 2.10236 A51 2.23321 -0.00000 0.00000 -0.00000 -0.00000 2.23321 A52 1.99908 -0.00000 0.00000 0.00000 0.00000 1.99908 A53 2.09328 0.00000 0.00000 0.00000 0.00000 2.09328 A54 2.19076 0.00000 0.00000 -0.00000 -0.00000 2.19076 A55 2.12246 -0.00000 0.00000 -0.00000 -0.00000 2.12246 A56 2.08037 0.00000 0.00000 0.00000 0.00000 2.08037 A57 2.08036 -0.00000 0.00000 0.00000 0.00000 2.08036 A58 2.10554 -0.00000 0.00000 -0.00000 -0.00000 2.10554 A59 2.10442 0.00000 0.00000 -0.00000 -0.00000 2.10442 A60 2.07321 0.00000 0.00000 0.00000 0.00000 2.07321 A61 2.08986 0.00000 0.00000 -0.00000 -0.00000 2.08986 A62 2.10170 -0.00000 0.00000 0.00000 0.00000 2.10170 A63 2.09162 0.00000 0.00000 0.00000 0.00000 2.09162 A64 2.09527 0.00000 0.00000 0.00000 0.00000 2.09527 A65 2.09238 -0.00000 0.00000 -0.00000 -0.00000 2.09238 A66 2.09554 -0.00000 0.00000 -0.00000 -0.00000 2.09554 A67 2.09022 0.00000 0.00000 -0.00000 -0.00000 2.09022 A68 2.09117 0.00000 0.00000 0.00000 0.00000 2.09117 A69 2.10179 -0.00000 0.00000 0.00000 0.00000 2.10179 A70 2.10512 -0.00000 0.00000 -0.00000 -0.00000 2.10512 A71 2.07568 0.00000 0.00000 0.00000 0.00000 2.07568 A72 2.10239 0.00000 0.00000 0.00000 0.00000 2.10239 A73 3.14039 -0.00000 0.00000 0.00000 0.00000 3.14039 A74 3.14133 -0.00000 0.00000 -0.00000 -0.00000 3.14133 D1 -0.00331 -0.00000 0.00000 -0.00000 -0.00000 -0.00331 D2 3.08612 -0.00000 0.00000 -0.00000 -0.00000 3.08612 D3 -0.00231 0.00000 0.00000 -0.00000 -0.00000 -0.00231 D4 3.13036 0.00000 0.00000 -0.00000 -0.00000 3.13036 D5 -2.86312 0.00000 0.00000 -0.00000 -0.00000 -2.86312 D6 -0.79163 -0.00000 0.00000 -0.00000 -0.00000 -0.79163 D7 1.27285 0.00000 0.00000 -0.00000 -0.00000 1.27285 D8 0.00408 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0.00000 0.00822 D27 -3.08352 0.00000 0.00000 0.00000 0.00000 -3.08352 D28 -0.01022 -0.00000 0.00000 -0.00000 -0.00000 -0.01022 D29 -3.14069 -0.00000 0.00000 0.00000 0.00000 -3.14069 D30 1.21083 0.00000 0.00000 -0.00000 -0.00000 1.21083 D31 -0.87924 -0.00000 0.00000 -0.00000 -0.00000 -0.87924 D32 -2.93236 -0.00000 0.00000 -0.00000 -0.00000 -2.93236 D33 -2.99446 0.00000 0.00000 -0.00000 -0.00000 -2.99446 D34 1.19865 -0.00000 0.00000 -0.00000 -0.00000 1.19865 D35 -0.85447 0.00000 0.00000 -0.00000 -0.00000 -0.85447 D36 -0.89297 0.00000 0.00000 -0.00000 -0.00000 -0.89297 D37 -2.98304 -0.00000 0.00000 -0.00000 -0.00000 -2.98304 D38 1.24702 0.00000 0.00000 -0.00000 -0.00000 1.24702 D39 -0.07081 0.00000 0.00000 0.00000 0.00000 -0.07081 D40 -3.11477 0.00000 0.00000 0.00000 0.00000 -3.11477 D41 1.95042 0.00000 0.00000 -0.00000 -0.00000 1.95042 D42 -1.09354 0.00000 0.00000 0.00000 0.00000 -1.09354 D43 -2.20289 0.00000 0.00000 -0.00000 -0.00000 -2.20289 D44 1.03634 0.00000 0.00000 -0.00000 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0.00003 0.09298 D82 -3.04880 0.00000 0.00000 0.00003 0.00003 -3.04876 D83 -3.13844 -0.00000 0.00000 0.00000 0.00000 -3.13844 D84 0.01037 0.00000 0.00000 0.00000 0.00000 0.01037 D85 0.00330 -0.00000 0.00000 0.00000 0.00000 0.00331 D86 -3.13107 0.00000 0.00000 0.00000 0.00000 -3.13107 D87 3.13867 -0.00000 0.00000 -0.00000 -0.00000 3.13867 D88 -0.00176 0.00000 0.00000 -0.00000 -0.00000 -0.00176 D89 -0.00307 -0.00000 0.00000 -0.00000 -0.00000 -0.00307 D90 3.13969 0.00000 0.00000 -0.00000 -0.00000 3.13968 D91 -0.00119 0.00000 0.00000 -0.00000 -0.00000 -0.00119 D92 -3.14033 0.00000 0.00000 0.00000 0.00000 -3.14033 D93 3.13331 -0.00000 0.00000 -0.00000 -0.00000 3.13330 D94 -0.00583 -0.00000 0.00000 -0.00000 -0.00000 -0.00583 D95 -0.00119 -0.00000 0.00000 -0.00000 -0.00000 -0.00119 D96 3.14154 -0.00000 0.00000 0.00000 0.00000 3.14154 D97 3.13796 -0.00000 0.00000 -0.00000 -0.00000 3.13796 D98 -0.00250 -0.00000 0.00000 -0.00000 -0.00000 -0.00250 D99 0.00142 -0.00000 0.00000 0.00000 0.00000 0.00142 D100 -3.14100 -0.00000 0.00000 0.00000 0.00000 -3.14100 D101 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D102 -0.00054 -0.00000 0.00000 -0.00000 -0.00000 -0.00054 D103 0.00073 0.00000 0.00000 0.00000 0.00000 0.00073 D104 3.14114 -0.00000 0.00000 0.00000 0.00000 3.14114 D105 -3.14003 0.00000 0.00000 0.00000 0.00000 -3.14003 D106 0.00038 -0.00000 0.00000 0.00000 0.00000 0.00038 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=-1.932611D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230414 5.330083 7.763596 2 9 0 -0.203579 7.355443 1.467814 3 9 0 3.054942 10.102379 4.835542 4 8 0 2.795737 5.892481 5.092400 5 1 0 1.848577 5.713665 5.056488 6 7 0 4.825373 6.250006 1.486283 7 7 0 4.794782 8.246439 2.543004 8 7 0 4.713262 7.233236 3.433531 9 7 0 1.924306 7.702738 8.770838 10 7 0 -0.168174 9.200034 15.905343 11 6 0 4.864258 7.603933 1.395709 12 6 0 4.719665 6.055147 2.783237 13 6 0 4.478085 7.503263 4.826040 14 6 0 2.992690 7.285279 5.184377 15 6 0 2.086296 8.055942 4.170264 16 6 0 1.291248 7.347100 3.270548 17 6 0 0.557317 8.048042 2.330700 18 6 0 0.529608 9.442653 2.312419 19 6 0 1.357727 10.111261 3.179559 20 6 0 2.141006 9.441475 4.067297 21 6 0 2.641612 7.810410 6.510102 22 6 0 2.259315 7.094468 7.629692 23 6 0 1.765542 5.490817 9.380486 24 6 0 1.654978 6.829082 9.751420 25 6 0 1.266451 7.316553 11.080809 26 6 0 1.070486 6.442319 12.152850 27 6 0 0.701264 6.922707 13.394994 28 6 0 0.523252 8.296110 13.582260 29 6 0 0.719687 9.179044 12.516705 30 6 0 1.088481 8.688656 11.278690 31 6 0 0.141666 8.795876 14.864535 32 1 0 4.952245 8.129948 0.460010 33 1 0 4.647776 5.110989 3.294408 34 1 0 1.281007 6.268628 3.235134 35 1 0 -0.185310 9.941275 1.667079 36 1 0 2.660967 8.883476 6.635187 37 1 0 1.585617 4.618595 9.986064 38 1 0 1.211458 5.378270 12.027272 39 1 0 0.551854 6.243779 14.221577 40 1 0 0.581584 10.239927 12.665829 41 1 0 1.242806 9.360572 10.447616 42 1 0 4.763427 8.531813 5.012636 43 1 0 5.075296 6.832087 5.440656 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.047217 0.000000 3 F 5.659342 5.431870 0.000000 4 O 2.787682 4.926842 4.225684 0.000000 5 H 2.760682 4.448074 4.556858 0.964561 0.000000 6 N 6.854540 5.149047 5.403031 4.153471 4.679245 7 N 6.506588 5.189752 3.424513 4.004587 4.627383 8 N 5.341908 5.296631 3.598283 2.868164 3.626225 9 N 2.595714 7.614635 4.745858 4.191340 4.214089 10 N 9.328333 14.554931 11.564739 11.689500 11.572368 11 C 7.256549 5.074438 4.620423 4.568738 5.105757 12 C 5.614807 5.259224 4.833565 3.010015 3.677965 13 C 4.289985 5.763463 2.963247 2.344325 3.189057 14 C 3.325090 4.902439 2.839298 1.409658 1.948159 15 C 4.512550 3.610743 2.359825 2.456462 2.515585 16 C 5.013767 2.341886 3.626484 2.774625 2.483607 17 C 6.301025 1.342844 4.090558 4.157397 3.813999 18 C 7.037137 2.367988 3.630247 5.046518 4.814036 19 C 6.680916 3.600317 2.371265 4.850251 4.806522 20 C 5.529391 4.075037 1.364651 3.751648 3.867892 21 C 2.809333 5.807475 2.868469 2.389997 2.671749 22 C 1.769695 6.640986 4.181845 2.858387 2.949018 23 C 1.690052 8.364488 6.601937 4.428355 4.330533 24 C 2.555302 8.505846 6.069615 4.887230 4.829495 25 C 3.984870 9.724822 7.068443 6.342534 6.261035 26 C 4.674190 10.799399 8.418854 7.288949 7.175982 27 C 6.048752 11.969278 9.429440 8.624457 8.503458 28 C 6.750450 12.172631 9.283164 9.111495 9.006348 29 C 6.299908 11.236367 8.081227 8.380441 8.302896 30 C 4.993987 9.984997 6.883294 7.000250 6.938596 31 C 8.172999 13.478359 10.524962 10.534155 10.421677 32 H 8.281906 5.310183 5.160961 5.578155 6.049694 33 H 5.085792 5.648864 5.461336 2.696952 3.362092 34 H 4.721144 2.551192 4.517277 2.425969 1.986819 35 H 8.016628 2.593563 4.534792 6.083765 5.787701 36 H 3.753036 6.102643 2.208996 3.368145 3.633176 37 H 2.421021 9.124261 7.665421 5.199531 5.056584 38 H 4.384009 10.835760 8.799808 7.132097 7.007870 39 H 6.734829 12.824389 10.452363 9.407460 9.271536 40 H 7.131417 11.590180 8.212784 9.008862 8.943959 41 H 4.942082 9.313937 5.943862 6.566399 6.536907 42 H 4.922907 6.214560 2.327436 3.293059 4.054656 43 H 3.968049 6.627511 3.891376 2.490086 3.436593 6 7 8 9 10 6 N 0.000000 7 N 2.259058 0.000000 8 N 2.184281 1.351394 0.000000 9 N 7.974419 6.879038 6.040327 0.000000 10 N 15.541797 14.286090 13.536720 7.584295 0.000000 11 C 1.357510 1.316787 2.076760 7.940126 15.440284 12 C 1.315764 2.205701 1.345666 6.810283 14.351688 13 C 3.584025 2.421747 1.437812 4.703510 12.133331 14 C 4.255163 3.338894 2.455308 3.765424 11.340037 15 C 4.238833 3.165464 2.849662 4.616955 12.004318 16 C 4.108194 3.689564 3.427784 5.548011 12.853066 17 C 4.707682 4.247416 4.376302 6.592668 13.642740 18 C 5.415633 4.435742 4.862239 6.832544 13.612984 19 C 5.459033 3.961832 4.427996 6.114278 12.849291 20 C 4.904379 3.285439 3.448837 5.019309 12.063579 21 C 5.695825 4.534769 3.753685 2.374247 9.904368 22 C 6.711128 5.799140 4.863011 1.335828 8.877641 23 C 8.500434 7.970001 6.862314 2.299885 7.750568 24 C 8.871258 7.989276 7.030801 1.340654 6.842227 25 C 10.288749 9.284822 8.388581 2.432668 5.374177 26 C 11.309810 10.463000 9.482715 3.708863 4.818763 27 C 12.620546 11.673682 10.743523 4.846349 3.499141 28 C 13.000286 11.836959 11.030983 5.046268 2.586864 29 C 12.128731 10.814382 10.111323 4.202630 3.503085 30 C 10.761162 9.499707 8.763778 2.821340 4.821474 31 C 14.401256 13.182317 12.410043 6.442507 1.158718 32 H 2.145581 2.092183 3.114969 8.855551 16.307117 33 H 2.144345 3.227579 2.127810 6.642721 14.104940 34 H 3.952386 4.091136 3.570742 5.754522 13.085391 35 H 6.226163 5.333014 5.869398 7.741119 14.257555 36 H 6.175032 4.658856 4.145577 2.549081 9.697424 37 H 9.241417 8.880267 7.717136 3.332180 7.687863 38 H 11.177332 10.536506 9.463399 4.063947 5.616822 39 H 13.433194 12.585792 11.605097 5.807128 3.477492 40 H 12.606009 11.144354 10.552075 4.838511 3.483958 41 H 10.139817 8.737318 8.109686 2.454473 5.639452 42 H 4.200672 2.486263 2.045090 4.782474 11.975737 43 H 4.004790 3.236583 2.078591 4.666571 11.941977 11 12 13 14 15 11 C 0.000000 12 C 2.084437 0.000000 13 C 3.453467 2.515639 0.000000 14 C 4.237725 3.203302 1.543477 0.000000 15 C 3.952157 3.586316 2.540896 1.563297 0.000000 16 C 4.043191 3.696033 3.549630 2.561537 1.394291 17 C 4.429581 4.636978 4.679309 3.828358 2.392036 18 C 4.796920 5.408645 5.066556 4.355362 2.792459 19 C 4.665253 5.283158 4.387390 3.831263 2.395129 20 C 4.234389 4.445842 3.129584 2.573405 1.390431 21 C 5.580305 4.613976 2.510585 1.468524 2.417333 22 C 6.775532 5.533682 3.598683 2.560042 3.594720 23 C 8.821789 7.250449 5.670169 4.725814 5.816285 24 C 8.984307 7.651591 5.716976 4.780739 5.730665 25 C 10.335761 9.075545 7.033604 6.144004 6.998176 26 C 11.465519 10.062606 8.149815 7.277710 8.207151 27 C 12.719175 11.380228 9.382345 8.532076 9.396711 28 C 12.955133 11.800453 9.640576 8.811602 9.543922 29 C 11.972259 10.977201 8.722392 7.906701 8.531826 30 C 10.635150 9.606955 7.384529 6.537287 7.205947 31 C 14.322460 13.207097 11.011210 10.203709 10.894792 32 H 1.077018 3.123504 4.436190 5.183914 4.688830 33 H 3.141129 1.076057 2.845640 3.322474 4.000132 34 H 4.243372 3.474788 3.778440 2.786214 2.171969 35 H 5.570903 6.356618 6.137605 5.433727 3.870479 36 H 5.826135 5.203383 2.912030 2.183832 2.662875 37 H 9.667260 7.985402 6.581301 5.669855 6.774184 38 H 11.459784 9.910492 8.188052 7.323570 8.346727 39 H 13.599623 12.175461 10.260493 9.418778 10.327988 40 H 12.341206 11.502249 9.172478 8.397351 8.899920 41 H 9.906448 9.041962 6.746758 5.922045 6.466736 42 H 3.735410 3.332568 1.083584 2.172291 2.846590 43 H 4.123334 2.791412 1.088527 2.146697 3.470712 16 17 18 19 20 16 C 0.000000 17 C 1.383217 0.000000 18 C 2.426819 1.395005 0.000000 19 C 2.766457 2.370251 1.372861 0.000000 20 C 2.396520 2.732306 2.382478 1.360228 0.000000 21 C 3.540176 4.676340 4.974466 4.246739 2.979643 22 C 4.472484 5.646717 6.064589 5.451383 4.267680 23 C 6.403287 7.595966 8.191588 7.743792 6.631640 24 C 6.511707 7.599856 7.964668 7.351898 6.274557 25 C 7.810359 8.809220 9.052507 8.381436 7.380344 26 C 8.930993 9.965757 10.301875 9.698638 8.690058 27 C 10.150497 11.122306 11.366752 10.721610 9.768468 28 C 10.383729 11.254346 11.328014 10.592795 9.719233 29 C 9.443204 10.249889 10.209460 9.405233 8.572135 30 C 8.122267 8.986604 9.015257 8.227528 7.326577 31 C 11.740571 12.563002 12.574753 11.821493 10.999749 32 H 4.681333 4.777194 4.971350 4.923628 4.757698 33 H 4.033242 5.127073 6.056973 5.986680 5.063039 34 H 1.079101 2.123215 3.389754 3.843800 3.391025 35 H 3.388375 2.139210 1.084526 2.167361 3.379733 36 H 3.944283 4.863322 4.851978 3.891947 2.678764 37 H 7.254622 8.451219 9.125323 8.749275 7.655092 38 H 8.975682 10.078646 10.552843 10.035169 8.985260 39 H 11.031276 12.026984 12.331315 11.727447 10.763831 40 H 9.856134 10.565029 10.384192 9.518838 8.775196 41 H 7.454309 8.250876 8.166812 7.307626 6.443739 42 H 4.061335 5.011804 5.103530 4.177753 2.932275 43 H 4.392451 5.618052 6.104441 5.448474 4.159938 21 22 23 24 25 21 C 0.000000 22 C 1.382826 0.000000 23 C 3.793036 2.425034 0.000000 24 C 3.527406 2.222022 1.393115 0.000000 25 C 4.798575 3.597958 2.544307 1.468283 0.000000 26 C 6.015041 4.722030 3.012384 2.501616 1.397126 27 C 7.207961 5.974590 4.393093 3.767488 2.414540 28 C 7.398565 6.315926 5.202678 4.255386 2.787317 29 C 6.453389 5.531618 4.953049 3.747518 2.414461 30 C 5.091460 4.150599 3.779915 2.472142 1.397675 31 C 8.775957 7.728012 6.605692 5.683514 4.215462 32 H 6.484192 7.728417 9.833361 9.944572 11.271559 33 H 4.653199 5.332319 6.744768 7.321317 8.770742 34 H 3.867008 4.577252 6.213302 6.551026 7.915363 35 H 5.998911 7.045087 9.116417 8.856013 9.880034 36 H 1.080505 2.085884 4.455175 3.865676 4.915635 37 H 4.835817 3.483720 1.076972 2.223988 2.929047 38 H 6.196759 4.835499 2.706502 2.735155 2.157721 39 H 8.141761 6.862364 5.047390 4.641311 3.394984 40 H 6.931035 6.170200 5.894852 4.613006 3.395210 41 H 4.456869 3.756223 4.048089 2.657633 2.139977 42 H 2.695353 3.896860 6.108444 5.917585 7.108334 43 H 2.832605 3.576377 5.317494 5.502842 6.823000 26 27 28 29 30 26 C 0.000000 27 C 1.382035 0.000000 28 C 2.404001 1.397495 0.000000 29 C 2.783004 2.421319 1.397700 0.000000 30 C 2.410499 2.783389 2.404165 1.381727 0.000000 31 C 3.708796 2.445702 1.428146 2.448107 3.710288 32 H 12.435379 13.669019 13.850524 12.821039 11.501507 33 H 9.645799 10.994504 11.532415 10.818027 9.445477 34 H 8.921891 10.197385 10.571087 9.743365 8.401928 35 H 11.125246 12.142559 12.049073 10.913954 9.776229 36 H 6.239670 7.306164 7.292232 6.200660 4.906403 37 H 2.878592 4.208541 5.252177 5.286934 4.299235 38 H 1.080668 2.125146 3.377189 3.863582 3.396197 39 H 2.141969 1.080049 2.149792 3.398608 3.863415 40 H 3.863159 3.398522 2.149807 1.080178 2.141855 41 H 3.384334 3.863093 3.387746 2.141900 1.079801 42 H 8.305808 9.452741 9.564156 8.548788 7.265897 43 H 7.825852 9.078098 9.441937 8.634234 7.309184 31 32 33 34 35 31 C 0.000000 32 H 15.201166 0.000000 33 H 12.951882 4.152184 0.000000 34 H 11.955251 4.964253 3.560727 0.000000 35 H 13.251101 5.579641 7.024143 4.254083 0.000000 36 H 8.606783 6.629522 5.416629 4.505782 5.822570 37 H 6.582868 10.696237 7.375468 6.956324 10.033574 38 H 4.568867 12.464621 9.388431 8.837379 11.406383 39 H 2.663615 14.570580 11.724454 11.010641 13.108406 40 H 2.667043 13.135323 11.430812 10.256628 11.029497 41 H 4.586999 10.725048 8.990059 7.847386 8.914850 42 H 10.885325 4.574227 3.829846 4.517606 6.137535 43 H 10.816961 5.148439 2.784122 4.424753 7.181986 36 37 38 39 40 36 H 0.000000 37 H 5.529373 0.000000 38 H 6.592581 2.209895 0.000000 39 H 8.304798 4.652899 2.449318 0.000000 40 H 6.521690 6.307821 4.943704 4.288407 0.000000 41 H 4.095536 4.776704 4.284276 4.943136 2.476075 42 H 2.678932 7.081436 8.471507 10.381572 8.886891 43 H 3.385866 6.143137 7.773438 9.895059 9.165694 41 42 43 41 H 0.000000 42 H 6.528447 0.000000 43 H 6.793443 1.780319 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3366379 0.0584630 0.0557306 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.4821751868 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.4469292076 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-47478.chk" B after Tr= -0.000027 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= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 727. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 1217 919. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 727. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2361 1506. Error on total polarization charges = 0.00602 SCF Done: E(RPW6B95D3) = -1756.79213802 A.U. after 5 cycles NFock= 5 Conv=0.32D-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 -0.000000578 -0.000000080 -0.000000157 2 9 -0.000000982 0.000001122 0.000000387 3 9 0.000000440 -0.000000153 0.000000018 4 8 -0.000000854 -0.000000089 -0.000000217 5 1 -0.000000895 0.000000224 -0.000000073 6 7 -0.000001356 -0.000000469 -0.000000547 7 7 -0.000000534 -0.000000549 -0.000000402 8 7 -0.000000702 -0.000000579 -0.000000457 9 7 0.000000349 -0.000000051 0.000000026 10 7 0.000002026 0.000000130 0.000000502 11 6 -0.000000905 -0.000000470 -0.000000469 12 6 -0.000001169 -0.000000532 -0.000000513 13 6 -0.000000381 -0.000000597 -0.000000395 14 6 -0.000000366 -0.000000133 -0.000000173 15 6 -0.000000311 0.000000173 0.000000071 16 6 -0.000000693 0.000000531 0.000000116 17 6 -0.000000624 0.000000803 0.000000299 18 6 -0.000000188 0.000000824 0.000000405 19 6 0.000000166 0.000000542 0.000000295 20 6 0.000000122 0.000000217 0.000000141 21 6 -0.000000006 -0.000000105 -0.000000078 22 6 -0.000000050 -0.000000090 -0.000000016 23 6 -0.000000236 -0.000000040 -0.000000093 24 6 0.000000238 -0.000000029 0.000000047 25 6 0.000000613 0.000000006 0.000000123 26 6 0.000000517 -0.000000022 0.000000104 27 6 0.000000871 0.000000013 0.000000204 28 6 0.000001348 0.000000067 0.000000325 29 6 0.000001457 0.000000089 0.000000346 30 6 0.000001090 0.000000052 0.000000253 31 6 0.000001715 0.000000105 0.000000432 32 1 -0.000000915 -0.000000448 -0.000000432 33 1 -0.000001392 -0.000000541 -0.000000584 34 1 -0.000001040 0.000000530 0.000000058 35 1 -0.000000137 0.000001100 0.000000559 36 1 0.000000365 -0.000000138 0.000000004 37 1 -0.000000421 -0.000000027 -0.000000107 38 1 0.000000150 -0.000000043 0.000000011 39 1 0.000000800 0.000000013 0.000000176 40 1 0.000001814 0.000000112 0.000000445 41 1 0.000001162 0.000000051 0.000000280 42 1 -0.000000018 -0.000000699 -0.000000373 43 1 -0.000000490 -0.000000822 -0.000000539 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002026 RMS 0.000000593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000041 RMS 0.000000009 Search for a local minimum. Step number 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= -3.55D-11 DEPred=-1.93D-12 R= 1.84D+01 Trust test= 1.84D+01 RLast= 6.25D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 0 0 1 1 0 -1 1 0 Eigenvalues --- 0.00084 0.00365 0.00556 0.00671 0.01106 Eigenvalues --- 0.01196 0.01487 0.01527 0.01613 0.01839 Eigenvalues --- 0.01848 0.01877 0.01954 0.02079 0.02118 Eigenvalues --- 0.02121 0.02124 0.02182 0.02188 0.02216 Eigenvalues --- 0.02226 0.02228 0.02254 0.02256 0.02260 Eigenvalues --- 0.02303 0.02359 0.02426 0.02507 0.02531 Eigenvalues --- 0.02617 0.03433 0.04266 0.05277 0.05415 Eigenvalues --- 0.05612 0.06210 0.06387 0.07202 0.07455 Eigenvalues --- 0.08123 0.08171 0.09295 0.12721 0.13100 Eigenvalues --- 0.15562 0.15725 0.15844 0.15936 0.15977 Eigenvalues --- 0.16001 0.16004 0.16014 0.16039 0.16131 Eigenvalues --- 0.16215 0.16460 0.19814 0.21634 0.22055 Eigenvalues --- 0.22860 0.23052 0.23304 0.23595 0.23743 Eigenvalues --- 0.23929 0.24289 0.24794 0.24898 0.24935 Eigenvalues --- 0.25097 0.25532 0.25862 0.26231 0.26453 Eigenvalues --- 0.27580 0.30445 0.32772 0.34180 0.34694 Eigenvalues --- 0.34907 0.35426 0.35522 0.35798 0.35864 Eigenvalues --- 0.35884 0.35922 0.35971 0.36063 0.36246 Eigenvalues --- 0.36369 0.36508 0.36989 0.38658 0.39956 Eigenvalues --- 0.40555 0.41149 0.41588 0.42423 0.42985 Eigenvalues --- 0.43882 0.44735 0.45083 0.46080 0.46244 Eigenvalues --- 0.46948 0.47266 0.47520 0.47543 0.49599 Eigenvalues --- 0.49889 0.51460 0.52293 0.52642 0.53886 Eigenvalues --- 0.54146 0.54353 0.54723 0.55937 0.56971 Eigenvalues --- 0.60966 0.67513 1.28749 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 37 36 35 34 33 32 31 30 29 28 RFO step: Lambda=-2.24921869D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.43223113D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002527 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34424 -0.00000 0.00000 -0.00000 -0.00000 3.34424 R2 3.19374 -0.00000 0.00000 -0.00000 -0.00000 3.19374 R3 2.53761 -0.00000 0.00000 -0.00000 -0.00000 2.53761 R4 2.57882 -0.00000 0.00000 -0.00000 -0.00000 2.57882 R5 1.82276 -0.00000 0.00000 -0.00000 -0.00000 1.82276 R6 2.66387 0.00000 0.00000 0.00000 0.00000 2.66387 R7 2.56532 0.00000 0.00000 0.00000 0.00000 2.56532 R8 2.48643 0.00000 0.00000 0.00000 0.00000 2.48643 R9 2.55376 0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48837 0.00000 0.00000 -0.00000 -0.00000 2.48837 R11 2.54294 -0.00000 0.00000 -0.00000 -0.00000 2.54294 R12 2.71707 0.00000 0.00000 0.00000 0.00000 2.71707 R13 2.52435 -0.00000 0.00000 -0.00000 -0.00000 2.52435 R14 2.53347 -0.00000 0.00000 0.00000 0.00000 2.53347 R15 2.18966 -0.00000 0.00000 0.00000 0.00000 2.18966 R16 2.03527 -0.00000 0.00000 -0.00000 -0.00000 2.03527 R17 2.03345 -0.00000 0.00000 -0.00000 -0.00000 2.03345 R18 2.91675 -0.00000 0.00000 -0.00000 -0.00000 2.91675 R19 2.04768 -0.00000 0.00000 -0.00000 -0.00000 2.04768 R20 2.05702 -0.00000 0.00000 -0.00000 -0.00000 2.05702 R21 2.95420 -0.00000 0.00000 -0.00000 -0.00000 2.95420 R22 2.77511 0.00000 0.00000 0.00000 0.00000 2.77511 R23 2.63483 0.00000 0.00000 0.00000 0.00000 2.63483 R24 2.62753 0.00000 0.00000 0.00000 0.00000 2.62753 R25 2.61390 -0.00000 0.00000 -0.00000 -0.00000 2.61390 R26 2.03921 -0.00000 0.00000 0.00000 0.00000 2.03921 R27 2.63618 0.00000 0.00000 0.00000 0.00000 2.63618 R28 2.59433 0.00000 0.00000 0.00000 0.00000 2.59433 R29 2.04946 -0.00000 0.00000 -0.00000 -0.00000 2.04946 R30 2.57046 0.00000 0.00000 0.00000 0.00000 2.57046 R31 2.61316 0.00000 0.00000 0.00000 0.00000 2.61316 R32 2.04186 0.00000 0.00000 0.00000 0.00000 2.04186 R33 2.63261 0.00000 0.00000 0.00000 0.00000 2.63261 R34 2.03518 -0.00000 0.00000 -0.00000 -0.00000 2.03518 R35 2.77465 -0.00000 0.00000 0.00000 0.00000 2.77465 R36 2.64018 0.00000 0.00000 0.00000 0.00000 2.64018 R37 2.64122 0.00000 0.00000 0.00000 0.00000 2.64122 R38 2.61167 0.00000 0.00000 -0.00000 -0.00000 2.61167 R39 2.04217 -0.00000 0.00000 -0.00000 -0.00000 2.04217 R40 2.64088 0.00000 0.00000 0.00000 0.00000 2.64088 R41 2.04100 -0.00000 0.00000 -0.00000 -0.00000 2.04100 R42 2.64127 0.00000 0.00000 -0.00000 -0.00000 2.64127 R43 2.69881 0.00000 0.00000 0.00000 0.00000 2.69881 R44 2.61109 0.00000 0.00000 -0.00000 -0.00000 2.61109 R45 2.04124 0.00000 0.00000 -0.00000 -0.00000 2.04124 R46 2.04053 -0.00000 0.00000 -0.00000 -0.00000 2.04053 A1 1.55286 -0.00000 0.00000 -0.00000 -0.00000 1.55286 A2 1.89948 0.00000 0.00000 0.00000 0.00000 1.89948 A3 1.78828 0.00000 0.00000 0.00000 0.00000 1.78828 A4 1.78391 0.00000 0.00000 0.00000 0.00000 1.78391 A5 1.91521 -0.00000 0.00000 0.00000 0.00000 1.91521 A6 2.10281 0.00000 0.00000 0.00000 0.00000 2.10281 A7 2.25650 0.00000 0.00000 -0.00000 -0.00000 2.25650 A8 1.95894 -0.00000 0.00000 0.00000 0.00000 1.95894 A9 2.01197 -0.00000 0.00000 -0.00000 -0.00000 2.01197 A10 2.15007 0.00000 0.00000 -0.00000 -0.00000 2.15007 A11 2.12112 0.00000 0.00000 0.00000 0.00000 2.12112 A12 1.92524 -0.00000 0.00000 -0.00000 -0.00000 1.92524 A13 2.21875 0.00000 0.00000 0.00000 0.00000 2.21875 A14 2.13919 -0.00000 0.00000 -0.00000 -0.00000 2.13919 A15 1.93450 -0.00000 0.00000 -0.00000 -0.00000 1.93450 A16 1.87756 -0.00000 0.00000 -0.00000 -0.00000 1.87756 A17 1.91910 0.00000 0.00000 0.00000 0.00000 1.91910 A18 1.92570 0.00000 0.00000 0.00000 0.00000 1.92570 A19 1.88581 0.00000 0.00000 -0.00000 -0.00000 1.88581 A20 1.92151 -0.00000 0.00000 -0.00000 -0.00000 1.92151 A21 1.83263 -0.00000 0.00000 -0.00000 -0.00000 1.83263 A22 1.94308 -0.00000 0.00000 -0.00000 -0.00000 1.94308 A23 1.95931 0.00000 0.00000 0.00000 0.00000 1.95931 A24 1.91532 0.00000 0.00000 0.00000 0.00000 1.91532 A25 1.97051 0.00000 0.00000 0.00000 0.00000 1.97051 A26 1.84494 -0.00000 0.00000 -0.00000 -0.00000 1.84494 A27 2.09276 -0.00000 0.00000 0.00000 0.00000 2.09276 A28 2.11351 0.00000 0.00000 -0.00000 -0.00000 2.11351 A29 2.07288 -0.00000 0.00000 -0.00000 -0.00000 2.07288 A30 2.07531 0.00000 0.00000 0.00000 0.00000 2.07531 A31 2.13493 0.00000 0.00000 -0.00000 -0.00000 2.13493 A32 2.07045 -0.00000 0.00000 0.00000 0.00000 2.07045 A33 2.06678 -0.00000 0.00000 -0.00000 -0.00000 2.06678 A34 2.08972 0.00000 0.00000 0.00000 0.00000 2.08972 A35 2.12474 0.00000 0.00000 0.00000 0.00000 2.12474 A36 2.05626 0.00000 0.00000 0.00000 0.00000 2.05626 A37 2.07205 -0.00000 0.00000 -0.00000 -0.00000 2.07205 A38 2.15264 -0.00000 0.00000 0.00000 0.00000 2.15264 A39 2.11738 -0.00000 0.00000 -0.00000 -0.00000 2.11738 A40 2.05698 -0.00000 0.00000 -0.00000 -0.00000 2.05698 A41 2.11133 0.00000 0.00000 -0.00000 -0.00000 2.11133 A42 2.11337 0.00000 0.00000 0.00000 0.00000 2.11337 A43 2.22921 -0.00000 0.00000 0.00000 0.00000 2.22921 A44 2.04357 -0.00000 0.00000 0.00000 0.00000 2.04357 A45 2.01020 0.00000 0.00000 -0.00000 -0.00000 2.01020 A46 1.96628 0.00000 0.00000 -0.00000 -0.00000 1.96628 A47 2.19193 0.00000 0.00000 0.00000 0.00000 2.19193 A48 2.12377 -0.00000 0.00000 0.00000 0.00000 2.12377 A49 1.94758 0.00000 0.00000 0.00000 0.00000 1.94758 A50 2.10236 -0.00000 0.00000 -0.00000 -0.00000 2.10236 A51 2.23321 0.00000 0.00000 0.00000 0.00000 2.23321 A52 1.99908 -0.00000 0.00000 -0.00000 -0.00000 1.99908 A53 2.09328 -0.00000 0.00000 -0.00000 -0.00000 2.09328 A54 2.19076 0.00000 0.00000 0.00000 0.00000 2.19076 A55 2.12246 -0.00000 0.00000 0.00000 0.00000 2.12246 A56 2.08037 -0.00000 0.00000 -0.00000 -0.00000 2.08037 A57 2.08036 0.00000 0.00000 -0.00000 -0.00000 2.08036 A58 2.10554 -0.00000 0.00000 0.00000 0.00000 2.10554 A59 2.10442 0.00000 0.00000 0.00000 0.00000 2.10442 A60 2.07321 -0.00000 0.00000 -0.00000 -0.00000 2.07321 A61 2.08986 -0.00000 0.00000 0.00000 0.00000 2.08986 A62 2.10170 -0.00000 0.00000 -0.00000 -0.00000 2.10170 A63 2.09162 0.00000 0.00000 0.00000 0.00000 2.09162 A64 2.09527 -0.00000 0.00000 -0.00000 -0.00000 2.09527 A65 2.09238 0.00000 0.00000 0.00000 0.00000 2.09238 A66 2.09554 0.00000 0.00000 0.00000 0.00000 2.09554 A67 2.09022 -0.00000 0.00000 0.00000 0.00000 2.09022 A68 2.09117 0.00000 0.00000 0.00000 0.00000 2.09117 A69 2.10179 -0.00000 0.00000 -0.00000 -0.00000 2.10179 A70 2.10512 0.00000 0.00000 0.00000 0.00000 2.10512 A71 2.07568 0.00000 0.00000 -0.00000 -0.00000 2.07568 A72 2.10239 -0.00000 0.00000 -0.00000 -0.00000 2.10239 A73 3.14039 0.00000 0.00000 -0.00000 -0.00000 3.14039 A74 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D1 -0.00331 0.00000 0.00000 0.00000 0.00000 -0.00331 D2 3.08612 0.00000 0.00000 0.00000 0.00000 3.08612 D3 -0.00231 -0.00000 0.00000 0.00000 0.00000 -0.00231 D4 3.13036 -0.00000 0.00000 0.00000 0.00000 3.13036 D5 -2.86312 -0.00000 0.00000 -0.00000 -0.00000 -2.86312 D6 -0.79163 0.00000 0.00000 0.00000 0.00000 -0.79163 D7 1.27285 -0.00000 0.00000 -0.00000 -0.00000 1.27285 D8 0.00408 -0.00000 0.00000 -0.00000 -0.00000 0.00408 D9 3.13865 -0.00000 0.00000 0.00000 0.00000 3.13865 D10 -0.01312 0.00000 0.00000 0.00000 0.00000 -0.01312 D11 3.13016 0.00000 0.00000 -0.00000 -0.00000 3.13016 D12 -0.01427 -0.00000 0.00000 0.00000 0.00000 -0.01427 D13 -3.02741 0.00000 0.00000 -0.00000 -0.00000 -3.02741 D14 0.00631 0.00000 0.00000 0.00000 0.00000 0.00631 D15 -3.12838 -0.00000 0.00000 -0.00000 -0.00000 -3.12838 D16 0.01816 -0.00000 0.00000 -0.00000 -0.00000 0.01816 D17 -3.12503 -0.00000 0.00000 0.00000 0.00000 -3.12503 D18 3.01664 -0.00000 0.00000 -0.00000 -0.00000 3.01664 D19 -0.12655 -0.00000 0.00000 0.00000 0.00000 -0.12655 D20 1.74106 -0.00000 0.00000 -0.00000 -0.00000 1.74106 D21 -0.36561 -0.00000 0.00000 -0.00000 -0.00000 -0.36561 D22 -2.45820 -0.00000 0.00000 -0.00000 -0.00000 -2.45820 D23 -1.24411 -0.00000 0.00000 -0.00000 -0.00000 -1.24411 D24 2.93240 -0.00000 0.00000 -0.00000 -0.00000 2.93240 D25 0.83981 -0.00000 0.00000 -0.00000 -0.00000 0.83981 D26 0.00822 -0.00000 0.00000 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-3.13603 D63 -3.10264 0.00000 0.00000 0.00000 0.00000 -3.10264 D64 0.10828 0.00000 0.00000 0.00000 0.00000 0.10828 D65 0.10687 0.00000 0.00000 0.00000 0.00000 0.10687 D66 -2.96539 0.00000 0.00000 0.00000 0.00000 -2.96539 D67 -0.04617 -0.00000 0.00000 -0.00000 -0.00000 -0.04617 D68 3.02264 -0.00000 0.00000 -0.00000 -0.00000 3.02264 D69 3.03001 0.00000 0.00000 -0.00000 -0.00000 3.03001 D70 -0.05150 -0.00000 0.00000 -0.00000 -0.00000 -0.05150 D71 0.09394 -0.00000 0.00000 -0.00000 -0.00000 0.09394 D72 -3.10423 -0.00000 0.00000 0.00000 0.00000 -3.10423 D73 -3.07043 -0.00000 0.00000 -0.00000 -0.00000 -3.07043 D74 0.01459 -0.00000 0.00000 0.00000 0.00000 0.01459 D75 0.00763 0.00000 0.00000 -0.00000 -0.00000 0.00762 D76 3.13737 0.00000 0.00000 0.00000 0.00000 3.13738 D77 -3.12421 -0.00000 0.00000 -0.00000 -0.00000 -3.12421 D78 0.00554 -0.00000 0.00000 -0.00000 -0.00000 0.00554 D79 -3.06104 -0.00000 0.00000 -0.00004 -0.00004 -3.06109 D80 0.08040 -0.00000 0.00000 -0.00004 -0.00004 0.08036 D81 0.09298 -0.00000 0.00000 -0.00004 -0.00004 0.09294 D82 -3.04876 -0.00000 0.00000 -0.00004 -0.00004 -3.04881 D83 -3.13844 0.00000 0.00000 -0.00000 -0.00000 -3.13844 D84 0.01037 -0.00000 0.00000 -0.00000 -0.00000 0.01037 D85 0.00331 0.00000 0.00000 -0.00000 -0.00000 0.00330 D86 -3.13107 -0.00000 0.00000 -0.00000 -0.00000 -3.13107 D87 3.13867 0.00000 0.00000 0.00000 0.00000 3.13867 D88 -0.00176 -0.00000 0.00000 0.00000 0.00000 -0.00176 D89 -0.00307 0.00000 0.00000 0.00000 0.00000 -0.00307 D90 3.13968 -0.00000 0.00000 0.00000 0.00000 3.13969 D91 -0.00119 -0.00000 0.00000 0.00000 0.00000 -0.00119 D92 -3.14033 -0.00000 0.00000 -0.00000 -0.00000 -3.14033 D93 3.13330 0.00000 0.00000 0.00000 0.00000 3.13331 D94 -0.00583 0.00000 0.00000 0.00000 0.00000 -0.00583 D95 -0.00119 0.00000 0.00000 0.00000 0.00000 -0.00119 D96 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 D97 3.13796 0.00000 0.00000 0.00000 0.00000 3.13796 D98 -0.00250 0.00000 0.00000 0.00000 0.00000 -0.00250 D99 0.00142 0.00000 0.00000 -0.00000 -0.00000 0.00142 D100 -3.14100 0.00000 0.00000 -0.00000 -0.00000 -3.14100 D101 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D102 -0.00054 0.00000 0.00000 0.00000 0.00000 -0.00054 D103 0.00073 -0.00000 0.00000 -0.00000 -0.00000 0.00073 D104 3.14114 0.00000 0.00000 -0.00000 -0.00000 3.14114 D105 -3.14003 -0.00000 0.00000 -0.00000 -0.00000 -3.14003 D106 0.00038 0.00000 0.00000 -0.00000 -0.00000 0.00038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000154 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-3.344462D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230427 5.330084 7.763598 2 9 0 -0.203581 7.355423 1.467818 3 9 0 3.054928 10.102381 4.835539 4 8 0 2.795748 5.892482 5.092401 5 1 0 1.848588 5.713660 5.056491 6 7 0 4.825377 6.250015 1.486283 7 7 0 4.794777 8.246449 2.543002 8 7 0 4.713263 7.233246 3.433530 9 7 0 1.924307 7.702738 8.770838 10 7 0 -0.168175 9.200037 15.905341 11 6 0 4.864255 7.603942 1.395707 12 6 0 4.719673 6.055157 2.783237 13 6 0 4.478086 7.503273 4.826038 14 6 0 2.992693 7.285281 5.184378 15 6 0 2.086293 8.055938 4.170265 16 6 0 1.291248 7.347090 3.270550 17 6 0 0.557312 8.048027 2.330702 18 6 0 0.529595 9.442638 2.312421 19 6 0 1.357710 10.111252 3.179559 20 6 0 2.140995 9.441471 4.067297 21 6 0 2.641612 7.810412 6.510102 22 6 0 2.259319 7.094469 7.629693 23 6 0 1.765553 5.490817 9.380488 24 6 0 1.654981 6.829082 9.751420 25 6 0 1.266453 7.316553 11.080809 26 6 0 1.070442 6.442315 12.152839 27 6 0 0.701219 6.922705 13.394982 28 6 0 0.523252 8.296112 13.582259 29 6 0 0.719731 9.179048 12.516715 30 6 0 1.088525 8.688659 11.278700 31 6 0 0.141665 8.795878 14.864533 32 1 0 4.952237 8.129957 0.460007 33 1 0 4.647789 5.110998 3.294408 34 1 0 1.281014 6.268618 3.235137 35 1 0 -0.185328 9.941255 1.667082 36 1 0 2.660961 8.883477 6.635186 37 1 0 1.585636 4.618593 9.986066 38 1 0 1.211376 5.378263 12.027253 39 1 0 0.551774 6.243774 14.221557 40 1 0 0.581662 10.239935 12.665847 41 1 0 1.242884 9.360578 10.447635 42 1 0 4.763422 8.531825 5.012634 43 1 0 5.075302 6.832100 5.440655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.047215 0.000000 3 F 5.659342 5.431870 0.000000 4 O 2.787682 4.926842 4.225684 0.000000 5 H 2.760681 4.448073 4.556858 0.964561 0.000000 6 N 6.854541 5.149047 5.403031 4.153471 4.679245 7 N 6.506589 5.189752 3.424513 4.004587 4.627383 8 N 5.341909 5.296631 3.598283 2.868164 3.626225 9 N 2.595714 7.614633 4.745858 4.191340 4.214089 10 N 9.328334 14.554928 11.564736 11.689501 11.572369 11 C 7.256550 5.074438 4.620423 4.568738 5.105757 12 C 5.614808 5.259224 4.833565 3.010015 3.677965 13 C 4.289986 5.763463 2.963247 2.344325 3.189057 14 C 3.325090 4.902439 2.839298 1.409658 1.948159 15 C 4.512549 3.610743 2.359825 2.456462 2.515585 16 C 5.013766 2.341886 3.626484 2.774625 2.483607 17 C 6.301023 1.342844 4.090558 4.157398 3.813999 18 C 7.037135 2.367988 3.630247 5.046518 4.814036 19 C 6.680914 3.600317 2.371265 4.850251 4.806521 20 C 5.529389 4.075037 1.364651 3.751648 3.867892 21 C 2.809333 5.807475 2.868469 2.389997 2.671749 22 C 1.769695 6.640985 4.181844 2.858387 2.949017 23 C 1.690052 8.364484 6.601937 4.428355 4.330532 24 C 2.555302 8.505843 6.069615 4.887231 4.829494 25 C 3.984870 9.724819 7.068442 6.342534 6.261035 26 C 4.674191 10.799379 8.418856 7.288949 7.175974 27 C 6.048752 11.969259 9.429440 8.624457 8.503451 28 C 6.750451 12.172628 9.283161 9.111496 9.006348 29 C 6.299909 11.236380 8.081221 8.380441 8.302902 30 C 4.993988 9.985013 6.883289 7.000251 6.938603 31 C 8.173000 13.478356 10.524959 10.534155 10.421677 32 H 8.281907 5.310183 5.160961 5.578155 6.049694 33 H 5.085794 5.648864 5.461336 2.696953 3.362092 34 H 4.721143 2.551192 4.517277 2.425970 1.986819 35 H 8.016625 2.593563 4.534792 6.083765 5.787700 36 H 3.753036 6.102642 2.208996 3.368145 3.633177 37 H 2.421020 9.124259 7.665421 5.199531 5.056583 38 H 4.384009 10.835725 8.799814 7.132098 7.007857 39 H 6.734830 12.824359 10.452366 9.407460 9.271525 40 H 7.131417 11.590206 8.212775 9.008863 8.943969 41 H 4.942083 9.313969 5.943853 6.566400 6.536920 42 H 4.922908 6.214560 2.327437 3.293059 4.054656 43 H 3.968051 6.627511 3.891377 2.490086 3.436593 6 7 8 9 10 6 N 0.000000 7 N 2.259058 0.000000 8 N 2.184281 1.351394 0.000000 9 N 7.974419 6.879038 6.040328 0.000000 10 N 15.541797 14.286089 13.536720 7.584294 0.000000 11 C 1.357510 1.316787 2.076760 7.940127 15.440283 12 C 1.315764 2.205701 1.345665 6.810283 14.351688 13 C 3.584025 2.421747 1.437812 4.703511 12.133330 14 C 4.255163 3.338894 2.455308 3.765424 11.340037 15 C 4.238833 3.165464 2.849662 4.616954 12.004316 16 C 4.108194 3.689564 3.427784 5.548010 12.853064 17 C 4.707683 4.247417 4.376303 6.592666 13.642737 18 C 5.415634 4.435742 4.862240 6.832542 13.612980 19 C 5.459034 3.961833 4.427996 6.114276 12.849286 20 C 4.904379 3.285439 3.448838 5.019307 12.063575 21 C 5.695825 4.534769 3.753685 2.374247 9.904367 22 C 6.711129 5.799140 4.863012 1.335828 8.877640 23 C 8.500435 7.970002 6.862315 2.299885 7.750569 24 C 8.871259 7.989277 7.030802 1.340654 6.842227 25 C 10.288750 9.284822 8.388582 2.432668 5.374177 26 C 11.309816 10.463008 9.482725 3.708865 4.818763 27 C 12.620551 11.673688 10.743531 4.846350 3.499141 28 C 13.000286 11.836958 11.030983 5.046268 2.586864 29 C 12.128726 10.814374 10.111315 4.202629 3.503085 30 C 10.761157 9.499699 8.763769 2.821337 4.821474 31 C 14.401256 13.182316 12.410043 6.442506 1.158718 32 H 2.145581 2.092183 3.114969 8.855551 16.307116 33 H 2.144345 3.227579 2.127810 6.642722 14.104941 34 H 3.952385 4.091136 3.570742 5.754521 13.085390 35 H 6.226164 5.333015 5.869399 7.741115 14.257549 36 H 6.175032 4.658856 4.145577 2.549081 9.697423 37 H 9.241417 8.880267 7.717137 3.332180 7.687866 38 H 11.177344 10.536521 9.463417 4.063951 5.616822 39 H 13.433203 12.585802 11.605110 5.807130 3.477492 40 H 12.606000 11.144340 10.552061 4.838508 3.483958 41 H 10.139808 8.737302 8.109670 2.454469 5.639452 42 H 4.200672 2.486263 2.045090 4.782474 11.975735 43 H 4.004790 3.236583 2.078591 4.666572 11.941978 11 12 13 14 15 11 C 0.000000 12 C 2.084437 0.000000 13 C 3.453467 2.515639 0.000000 14 C 4.237725 3.203302 1.543477 0.000000 15 C 3.952157 3.586316 2.540896 1.563297 0.000000 16 C 4.043190 3.696033 3.549630 2.561537 1.394291 17 C 4.429581 4.636978 4.679309 3.828358 2.392036 18 C 4.796921 5.408646 5.066556 4.355362 2.792459 19 C 4.665253 5.283159 4.387390 3.831263 2.395129 20 C 4.234389 4.445842 3.129584 2.573405 1.390431 21 C 5.580305 4.613976 2.510586 1.468524 2.417333 22 C 6.775532 5.533683 3.598684 2.560042 3.594719 23 C 8.821790 7.250450 5.670170 4.725814 5.816283 24 C 8.984308 7.651593 5.716978 4.780739 5.730663 25 C 10.335761 9.075546 7.033605 6.144004 6.998174 26 C 11.465525 10.062615 8.149826 7.277712 8.207144 27 C 12.719180 11.380235 9.382355 8.532077 9.396705 28 C 12.955132 11.800453 9.640576 8.811602 9.543920 29 C 11.972253 10.977195 8.722383 7.906698 8.531828 30 C 10.635144 9.606949 7.384518 6.537285 7.205951 31 C 14.322459 13.207097 11.011210 10.203709 10.894790 32 H 1.077018 3.123504 4.436190 5.183914 4.688830 33 H 3.141129 1.076057 2.845640 3.322474 4.000132 34 H 4.243372 3.474788 3.778440 2.786214 2.171969 35 H 5.570904 6.356618 6.137605 5.433727 3.870479 36 H 5.826135 5.203383 2.912030 2.183832 2.662874 37 H 9.667260 7.985403 6.581302 5.669855 6.774182 38 H 11.459797 9.910508 8.188074 7.323575 8.346717 39 H 13.599631 12.175472 10.260508 9.418781 10.327979 40 H 12.341196 11.502238 9.172461 8.397347 8.899926 41 H 9.906437 9.041950 6.746737 5.922041 6.466746 42 H 3.735410 3.332568 1.083584 2.172291 2.846590 43 H 4.123334 2.791412 1.088527 2.146697 3.470712 16 17 18 19 20 16 C 0.000000 17 C 1.383217 0.000000 18 C 2.426819 1.395005 0.000000 19 C 2.766458 2.370251 1.372861 0.000000 20 C 2.396520 2.732306 2.382478 1.360228 0.000000 21 C 3.540175 4.676339 4.974465 4.246738 2.979642 22 C 4.472483 5.646716 6.064588 5.451382 4.267679 23 C 6.403285 7.595963 8.191585 7.743789 6.631639 24 C 6.511705 7.599853 7.964665 7.351895 6.274556 25 C 7.810357 8.809216 9.052503 8.381432 7.380342 26 C 8.930981 9.965740 10.301858 9.698627 8.690052 27 C 10.150485 11.122291 11.366736 10.721599 9.768462 28 C 10.383727 11.254343 11.328010 10.592790 9.719230 29 C 9.443212 10.249899 10.209468 9.405237 8.572136 30 C 8.122276 8.986616 9.015268 8.227534 7.326579 31 C 11.740569 12.562999 12.574749 11.821488 10.999746 32 H 4.681333 4.777194 4.971351 4.923628 4.757698 33 H 4.033242 5.127073 6.056973 5.986681 5.063039 34 H 1.079101 2.123215 3.389754 3.843800 3.391025 35 H 3.388375 2.139210 1.084526 2.167361 3.379733 36 H 3.944283 4.863321 4.851977 3.891947 2.678764 37 H 7.254620 8.451217 9.125320 8.749273 7.655090 38 H 8.975662 10.078618 10.552816 10.035152 8.985252 39 H 11.031259 12.026961 12.331291 11.727430 10.763823 40 H 9.856149 10.565049 10.384210 9.518848 8.775200 41 H 7.454329 8.250902 8.166837 7.307641 6.443746 42 H 4.061335 5.011804 5.103531 4.177754 2.932276 43 H 4.392451 5.618053 6.104441 5.448474 4.159938 21 22 23 24 25 21 C 0.000000 22 C 1.382826 0.000000 23 C 3.793036 2.425034 0.000000 24 C 3.527406 2.222022 1.393115 0.000000 25 C 4.798575 3.597958 2.544308 1.468283 0.000000 26 C 6.015043 4.722031 3.012384 2.501617 1.397126 27 C 7.207963 5.974591 4.393094 3.767489 2.414540 28 C 7.398565 6.315926 5.202679 4.255386 2.787317 29 C 6.453386 5.531617 4.953051 3.747518 2.414461 30 C 5.091457 4.150597 3.779917 2.472142 1.397675 31 C 8.775956 7.728012 6.605694 5.683515 4.215462 32 H 6.484191 7.728417 9.833361 9.944573 11.271559 33 H 4.653199 5.332320 6.744770 7.321319 8.770743 34 H 3.867008 4.577251 6.213300 6.551024 7.915361 35 H 5.998910 7.045085 9.116412 8.856009 9.880029 36 H 1.080505 2.085884 4.455175 3.865676 4.915635 37 H 4.835817 3.483720 1.076972 2.223989 2.929048 38 H 6.196764 4.835502 2.706500 2.735156 2.157721 39 H 8.141764 6.862366 5.047390 4.641311 3.394985 40 H 6.931030 6.170198 5.894854 4.613006 3.395210 41 H 4.456863 3.756220 4.048091 2.657633 2.139977 42 H 2.695353 3.896861 6.108445 5.917587 7.108335 43 H 2.832605 3.576378 5.317496 5.502844 6.823002 26 27 28 29 30 26 C 0.000000 27 C 1.382035 0.000000 28 C 2.404001 1.397495 0.000000 29 C 2.783004 2.421319 1.397700 0.000000 30 C 2.410499 2.783389 2.404165 1.381727 0.000000 31 C 3.708796 2.445702 1.428146 2.448107 3.710288 32 H 12.435384 13.669023 13.850523 12.821033 11.501501 33 H 9.645808 10.994512 11.532416 10.818022 9.445472 34 H 8.921878 10.197374 10.571086 9.743373 8.401938 35 H 11.125225 12.142539 12.049067 10.913964 9.776242 36 H 6.239673 7.306166 7.292230 6.200655 4.906397 37 H 2.878592 4.208542 5.252181 5.286939 4.299239 38 H 1.080668 2.125146 3.377189 3.863581 3.396197 39 H 2.141969 1.080049 2.149792 3.398608 3.863415 40 H 3.863159 3.398522 2.149807 1.080178 2.141855 41 H 3.384334 3.863093 3.387746 2.141899 1.079801 42 H 8.305822 9.452753 9.564156 8.548776 7.265883 43 H 7.825870 9.078113 9.441938 8.634222 7.309170 31 32 33 34 35 31 C 0.000000 32 H 15.201165 0.000000 33 H 12.951883 4.152184 0.000000 34 H 11.955250 4.964253 3.560727 0.000000 35 H 13.251095 5.579642 7.024144 4.254083 0.000000 36 H 8.606781 6.629522 5.416629 4.505782 5.822569 37 H 6.582871 10.696237 7.375469 6.956323 10.033571 38 H 4.568866 12.464631 9.388447 8.837357 11.406350 39 H 2.663615 14.570587 11.724465 11.010623 13.108376 40 H 2.667043 13.135313 11.430803 10.256644 11.029520 41 H 4.586999 10.725038 8.990048 7.847407 8.914880 42 H 10.885324 4.574227 3.829846 4.517606 6.137535 43 H 10.816962 5.148439 2.784121 4.424753 7.181986 36 37 38 39 40 36 H 0.000000 37 H 5.529373 0.000000 38 H 6.592588 2.209889 0.000000 39 H 8.304802 4.652898 2.449317 0.000000 40 H 6.521682 6.307826 4.943704 4.288407 0.000000 41 H 4.095527 4.776709 4.284276 4.943136 2.476075 42 H 2.678932 7.081437 8.471533 10.381591 8.886869 43 H 3.385866 6.143138 7.773470 9.895083 9.165672 41 42 43 41 H 0.000000 42 H 6.528420 0.000000 43 H 6.793414 1.780319 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3366377 0.0584630 0.0557307 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.4822223256 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.4469763466 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-47478.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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 745. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 934 567. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3188. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3452 225. Error on total polarization charges = 0.00602 SCF Done: E(RPW6B95D3) = -1756.79213802 A.U. after 5 cycles NFock= 5 Conv=0.57D-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 -0.000000559 -0.000000072 -0.000000191 2 9 -0.000000988 0.000001131 0.000000389 3 9 0.000000429 -0.000000149 0.000000003 4 8 -0.000000834 -0.000000056 -0.000000218 5 1 -0.000000909 0.000000232 -0.000000081 6 7 -0.000001324 -0.000000481 -0.000000523 7 7 -0.000000524 -0.000000527 -0.000000394 8 7 -0.000000686 -0.000000570 -0.000000440 9 7 0.000000349 -0.000000059 0.000000058 10 7 0.000002024 0.000000130 0.000000506 11 6 -0.000000936 -0.000000494 -0.000000451 12 6 -0.000001198 -0.000000532 -0.000000552 13 6 -0.000000370 -0.000000592 -0.000000407 14 6 -0.000000376 -0.000000209 -0.000000121 15 6 -0.000000336 0.000000290 0.000000012 16 6 -0.000000704 0.000000509 0.000000136 17 6 -0.000000633 0.000000801 0.000000291 18 6 -0.000000174 0.000000837 0.000000397 19 6 0.000000193 0.000000478 0.000000333 20 6 0.000000121 0.000000211 0.000000134 21 6 0.000000005 -0.000000135 -0.000000051 22 6 -0.000000028 -0.000000065 -0.000000087 23 6 -0.000000270 -0.000000042 -0.000000043 24 6 0.000000228 -0.000000020 0.000000018 25 6 0.000000626 0.000000002 0.000000137 26 6 0.000000512 0.000000001 0.000000123 27 6 0.000000893 0.000000050 0.000000203 28 6 0.000001345 0.000000077 0.000000331 29 6 0.000001432 0.000000049 0.000000360 30 6 0.000001078 0.000000051 0.000000269 31 6 0.000001728 0.000000089 0.000000388 32 1 -0.000000911 -0.000000445 -0.000000431 33 1 -0.000001396 -0.000000545 -0.000000588 34 1 -0.000001034 0.000000530 0.000000054 35 1 -0.000000140 0.000001106 0.000000548 36 1 0.000000374 -0.000000144 0.000000001 37 1 -0.000000428 -0.000000034 -0.000000095 38 1 0.000000171 -0.000000052 0.000000008 39 1 0.000000809 0.000000017 0.000000180 40 1 0.000001804 0.000000106 0.000000444 41 1 0.000001149 0.000000049 0.000000268 42 1 -0.000000022 -0.000000696 -0.000000372 43 1 -0.000000490 -0.000000825 -0.000000543 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002024 RMS 0.000000593 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 0.000000013 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= 2.86D-11 DEPred=-3.34D-12 R=-8.57D+00 Trust test=-8.57D+00 RLast= 8.47D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 0 0 1 1 0 -1 1 0 Eigenvalues --- 0.00090 0.00354 0.00559 0.00668 0.01102 Eigenvalues --- 0.01192 0.01484 0.01530 0.01613 0.01839 Eigenvalues --- 0.01854 0.01877 0.01953 0.02080 0.02119 Eigenvalues --- 0.02122 0.02134 0.02182 0.02188 0.02217 Eigenvalues --- 0.02226 0.02229 0.02254 0.02256 0.02260 Eigenvalues --- 0.02303 0.02358 0.02426 0.02507 0.02531 Eigenvalues --- 0.02617 0.03431 0.04267 0.05275 0.05415 Eigenvalues --- 0.05612 0.06204 0.06385 0.07187 0.07454 Eigenvalues --- 0.08123 0.08167 0.09295 0.12722 0.13100 Eigenvalues --- 0.15552 0.15722 0.15838 0.15934 0.15976 Eigenvalues --- 0.16001 0.16003 0.16014 0.16038 0.16131 Eigenvalues --- 0.16214 0.16467 0.19809 0.21604 0.22056 Eigenvalues --- 0.22859 0.23054 0.23308 0.23594 0.23741 Eigenvalues --- 0.23928 0.24292 0.24793 0.24898 0.24935 Eigenvalues --- 0.25100 0.25547 0.25863 0.26234 0.26465 Eigenvalues --- 0.27576 0.30460 0.32794 0.34177 0.34696 Eigenvalues --- 0.34909 0.35424 0.35521 0.35796 0.35865 Eigenvalues --- 0.35884 0.35922 0.35972 0.36063 0.36246 Eigenvalues --- 0.36371 0.36505 0.37004 0.38640 0.39987 Eigenvalues --- 0.40525 0.41155 0.41598 0.42429 0.42986 Eigenvalues --- 0.43887 0.44738 0.45076 0.46086 0.46248 Eigenvalues --- 0.46943 0.47266 0.47520 0.47549 0.49594 Eigenvalues --- 0.49899 0.51455 0.52298 0.52649 0.53869 Eigenvalues --- 0.54126 0.54357 0.54702 0.55940 0.56973 Eigenvalues --- 0.60966 0.67554 1.28746 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 38 37 36 35 34 33 32 31 30 29 RFO step: Lambda=-4.19972738D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.01923860D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003089 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34424 -0.00000 0.00000 0.00000 0.00000 3.34424 R2 3.19374 0.00000 0.00000 0.00000 0.00000 3.19374 R3 2.53761 -0.00000 0.00000 -0.00000 -0.00000 2.53761 R4 2.57882 -0.00000 0.00000 -0.00000 -0.00000 2.57882 R5 1.82276 0.00000 0.00000 0.00000 0.00000 1.82276 R6 2.66387 -0.00000 0.00000 -0.00000 -0.00000 2.66387 R7 2.56532 -0.00000 0.00000 -0.00000 -0.00000 2.56532 R8 2.48643 -0.00000 0.00000 -0.00000 -0.00000 2.48643 R9 2.55376 -0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48837 0.00000 0.00000 0.00000 0.00000 2.48837 R11 2.54294 0.00000 0.00000 0.00000 0.00000 2.54294 R12 2.71707 -0.00000 0.00000 -0.00000 -0.00000 2.71707 R13 2.52435 0.00000 0.00000 0.00000 0.00000 2.52435 R14 2.53347 0.00000 0.00000 -0.00000 -0.00000 2.53347 R15 2.18966 0.00000 0.00000 -0.00000 -0.00000 2.18966 R16 2.03527 0.00000 0.00000 0.00000 0.00000 2.03527 R17 2.03345 0.00000 0.00000 0.00000 0.00000 2.03345 R18 2.91675 -0.00000 0.00000 0.00000 0.00000 2.91675 R19 2.04768 -0.00000 0.00000 0.00000 0.00000 2.04768 R20 2.05702 -0.00000 0.00000 0.00000 0.00000 2.05702 R21 2.95420 0.00000 0.00000 0.00000 0.00000 2.95420 R22 2.77511 -0.00000 0.00000 -0.00000 -0.00000 2.77511 R23 2.63483 0.00000 0.00000 -0.00000 -0.00000 2.63483 R24 2.62753 -0.00000 0.00000 -0.00000 -0.00000 2.62753 R25 2.61390 0.00000 0.00000 0.00000 0.00000 2.61390 R26 2.03921 -0.00000 0.00000 -0.00000 -0.00000 2.03921 R27 2.63618 0.00000 0.00000 -0.00000 -0.00000 2.63618 R28 2.59433 -0.00000 0.00000 0.00000 0.00000 2.59433 R29 2.04946 0.00000 0.00000 0.00000 0.00000 2.04946 R30 2.57046 -0.00000 0.00000 -0.00000 -0.00000 2.57046 R31 2.61316 -0.00000 0.00000 -0.00000 -0.00000 2.61316 R32 2.04186 -0.00000 0.00000 -0.00000 -0.00000 2.04186 R33 2.63261 0.00000 0.00000 -0.00000 -0.00000 2.63261 R34 2.03518 0.00000 0.00000 0.00000 0.00000 2.03518 R35 2.77465 0.00000 0.00000 -0.00000 -0.00000 2.77465 R36 2.64018 0.00000 0.00000 -0.00000 -0.00000 2.64018 R37 2.64122 -0.00000 0.00000 -0.00000 -0.00000 2.64122 R38 2.61167 -0.00000 0.00000 0.00000 0.00000 2.61167 R39 2.04217 0.00000 0.00000 0.00000 0.00000 2.04217 R40 2.64088 -0.00000 0.00000 -0.00000 -0.00000 2.64088 R41 2.04100 -0.00000 0.00000 0.00000 0.00000 2.04100 R42 2.64127 -0.00000 0.00000 -0.00000 -0.00000 2.64127 R43 2.69881 -0.00000 0.00000 -0.00000 -0.00000 2.69881 R44 2.61109 -0.00000 0.00000 0.00000 0.00000 2.61109 R45 2.04124 -0.00000 0.00000 0.00000 0.00000 2.04124 R46 2.04053 0.00000 0.00000 0.00000 0.00000 2.04053 A1 1.55286 0.00000 0.00000 0.00000 0.00000 1.55286 A2 1.89948 -0.00000 0.00000 -0.00000 -0.00000 1.89948 A3 1.78828 -0.00000 0.00000 0.00000 0.00000 1.78828 A4 1.78391 -0.00000 0.00000 -0.00000 -0.00000 1.78391 A5 1.91521 0.00000 0.00000 -0.00000 -0.00000 1.91521 A6 2.10281 0.00000 0.00000 -0.00000 -0.00000 2.10281 A7 2.25650 -0.00000 0.00000 0.00000 0.00000 2.25650 A8 1.95894 0.00000 0.00000 -0.00000 -0.00000 1.95894 A9 2.01197 0.00000 0.00000 0.00000 0.00000 2.01197 A10 2.15007 -0.00000 0.00000 0.00000 0.00000 2.15007 A11 2.12112 -0.00000 0.00000 -0.00000 -0.00000 2.12112 A12 1.92524 0.00000 0.00000 0.00000 0.00000 1.92524 A13 2.21875 -0.00000 0.00000 -0.00000 -0.00000 2.21875 A14 2.13919 0.00000 0.00000 0.00000 0.00000 2.13919 A15 1.93450 -0.00000 0.00000 0.00000 0.00000 1.93450 A16 1.87756 0.00000 0.00000 0.00000 0.00000 1.87756 A17 1.91910 0.00000 0.00000 -0.00000 -0.00000 1.91910 A18 1.92570 0.00000 0.00000 -0.00000 -0.00000 1.92570 A19 1.88581 -0.00000 0.00000 0.00000 0.00000 1.88581 A20 1.92151 -0.00000 0.00000 0.00000 0.00000 1.92151 A21 1.83263 -0.00000 0.00000 0.00000 0.00000 1.83263 A22 1.94308 0.00000 0.00000 -0.00000 -0.00000 1.94308 A23 1.95931 -0.00000 0.00000 0.00000 0.00000 1.95931 A24 1.91532 -0.00000 0.00000 -0.00000 -0.00000 1.91532 A25 1.97051 0.00000 0.00000 -0.00000 -0.00000 1.97051 A26 1.84494 -0.00000 0.00000 0.00000 0.00000 1.84495 A27 2.09276 0.00000 0.00000 -0.00000 -0.00000 2.09276 A28 2.11351 -0.00000 0.00000 0.00000 0.00000 2.11351 A29 2.07288 0.00000 0.00000 0.00000 0.00000 2.07288 A30 2.07531 -0.00000 0.00000 -0.00000 -0.00000 2.07531 A31 2.13493 0.00000 0.00000 -0.00000 -0.00000 2.13493 A32 2.07045 0.00000 0.00000 0.00000 0.00000 2.07045 A33 2.06678 0.00000 0.00000 0.00000 0.00000 2.06678 A34 2.08972 -0.00000 0.00000 -0.00000 -0.00000 2.08972 A35 2.12474 -0.00000 0.00000 0.00000 0.00000 2.12474 A36 2.05626 -0.00000 0.00000 -0.00000 -0.00000 2.05626 A37 2.07205 0.00000 0.00000 0.00000 0.00000 2.07205 A38 2.15264 -0.00000 0.00000 -0.00000 -0.00000 2.15264 A39 2.11738 0.00000 0.00000 0.00000 0.00000 2.11738 A40 2.05698 0.00000 0.00000 0.00000 0.00000 2.05698 A41 2.11133 -0.00000 0.00000 0.00000 0.00000 2.11133 A42 2.11337 -0.00000 0.00000 -0.00000 -0.00000 2.11337 A43 2.22921 -0.00000 0.00000 -0.00000 -0.00000 2.22921 A44 2.04357 -0.00000 0.00000 -0.00000 -0.00000 2.04357 A45 2.01020 0.00000 0.00000 0.00000 0.00000 2.01020 A46 1.96628 -0.00000 0.00000 0.00000 0.00000 1.96628 A47 2.19193 -0.00000 0.00000 -0.00000 -0.00000 2.19193 A48 2.12377 0.00000 0.00000 -0.00000 -0.00000 2.12377 A49 1.94758 -0.00000 0.00000 -0.00000 -0.00000 1.94757 A50 2.10236 0.00000 0.00000 0.00000 0.00000 2.10236 A51 2.23321 0.00000 0.00000 -0.00000 -0.00000 2.23321 A52 1.99908 0.00000 0.00000 0.00000 0.00000 1.99908 A53 2.09328 0.00000 0.00000 0.00000 0.00000 2.09328 A54 2.19076 -0.00000 0.00000 -0.00000 -0.00000 2.19076 A55 2.12246 0.00000 0.00000 -0.00000 -0.00000 2.12246 A56 2.08037 0.00000 0.00000 0.00000 0.00000 2.08037 A57 2.08036 -0.00000 0.00000 0.00000 0.00000 2.08036 A58 2.10554 -0.00000 0.00000 -0.00000 -0.00000 2.10554 A59 2.10442 -0.00000 0.00000 -0.00000 -0.00000 2.10442 A60 2.07321 0.00000 0.00000 0.00000 0.00000 2.07321 A61 2.08986 0.00000 0.00000 -0.00000 -0.00000 2.08986 A62 2.10170 -0.00000 0.00000 0.00000 0.00000 2.10170 A63 2.09162 -0.00000 0.00000 -0.00000 -0.00000 2.09162 A64 2.09527 0.00000 0.00000 0.00000 0.00000 2.09527 A65 2.09238 -0.00000 0.00000 -0.00000 -0.00000 2.09238 A66 2.09554 0.00000 0.00000 -0.00000 -0.00000 2.09554 A67 2.09022 0.00000 0.00000 0.00000 0.00000 2.09022 A68 2.09117 -0.00000 0.00000 -0.00000 -0.00000 2.09117 A69 2.10179 -0.00000 0.00000 0.00000 0.00000 2.10179 A70 2.10512 -0.00000 0.00000 -0.00000 -0.00000 2.10512 A71 2.07568 -0.00000 0.00000 0.00000 0.00000 2.07568 A72 2.10239 0.00000 0.00000 0.00000 0.00000 2.10239 A73 3.14039 -0.00000 0.00000 -0.00000 -0.00000 3.14039 A74 3.14133 0.00000 0.00000 -0.00000 -0.00000 3.14133 D1 -0.00331 -0.00000 0.00000 -0.00000 -0.00000 -0.00331 D2 3.08612 -0.00000 0.00000 -0.00000 -0.00000 3.08612 D3 -0.00231 0.00000 0.00000 -0.00000 -0.00000 -0.00231 D4 3.13036 0.00000 0.00000 -0.00000 -0.00000 3.13036 D5 -2.86312 0.00000 0.00000 -0.00000 -0.00000 -2.86312 D6 -0.79163 -0.00000 0.00000 -0.00000 -0.00000 -0.79163 D7 1.27285 0.00000 0.00000 0.00000 0.00000 1.27285 D8 0.00408 0.00000 0.00000 0.00000 0.00000 0.00408 D9 3.13865 -0.00000 0.00000 -0.00000 -0.00000 3.13865 D10 -0.01312 -0.00000 0.00000 -0.00000 -0.00000 -0.01312 D11 3.13016 -0.00000 0.00000 -0.00000 -0.00000 3.13016 D12 -0.01427 -0.00000 0.00000 -0.00000 -0.00000 -0.01427 D13 -3.02741 0.00000 0.00000 0.00000 0.00000 -3.02741 D14 0.00631 -0.00000 0.00000 -0.00000 -0.00000 0.00631 D15 -3.12838 0.00000 0.00000 0.00000 0.00000 -3.12838 D16 0.01816 0.00000 0.00000 0.00000 0.00000 0.01816 D17 -3.12503 0.00000 0.00000 -0.00000 -0.00000 -3.12503 D18 3.01664 0.00000 0.00000 -0.00000 -0.00000 3.01664 D19 -0.12655 -0.00000 0.00000 -0.00000 -0.00000 -0.12655 D20 1.74106 0.00000 0.00000 0.00000 0.00000 1.74106 D21 -0.36561 0.00000 0.00000 0.00000 0.00000 -0.36561 D22 -2.45820 -0.00000 0.00000 0.00000 0.00000 -2.45820 D23 -1.24411 0.00000 0.00000 0.00000 0.00000 -1.24411 D24 2.93240 0.00000 0.00000 0.00000 0.00000 2.93240 D25 0.83981 0.00000 0.00000 0.00000 0.00000 0.83981 D26 0.00822 0.00000 0.00000 0.00000 0.00000 0.00822 D27 -3.08352 0.00000 0.00000 0.00000 0.00000 -3.08352 D28 -0.01022 -0.00000 0.00000 -0.00000 -0.00000 -0.01022 D29 -3.14069 -0.00000 0.00000 0.00000 0.00000 -3.14069 D30 1.21083 -0.00000 0.00000 -0.00000 -0.00000 1.21083 D31 -0.87924 -0.00000 0.00000 -0.00000 -0.00000 -0.87924 D32 -2.93236 -0.00000 0.00000 -0.00000 -0.00000 -2.93236 D33 -2.99446 0.00000 0.00000 -0.00000 -0.00000 -2.99446 D34 1.19865 -0.00000 0.00000 -0.00000 -0.00000 1.19865 D35 -0.85447 0.00000 0.00000 -0.00000 -0.00000 -0.85447 D36 -0.89297 0.00000 0.00000 -0.00000 -0.00000 -0.89297 D37 -2.98304 -0.00000 0.00000 -0.00000 -0.00000 -2.98304 D38 1.24702 0.00000 0.00000 -0.00000 -0.00000 1.24702 D39 -0.07081 0.00000 0.00000 0.00000 0.00000 -0.07081 D40 -3.11477 0.00000 0.00000 0.00000 0.00000 -3.11477 D41 1.95042 -0.00000 0.00000 0.00000 0.00000 1.95042 D42 -1.09354 0.00000 0.00000 0.00000 0.00000 -1.09354 D43 -2.20289 0.00000 0.00000 -0.00000 -0.00000 -2.20289 D44 1.03634 0.00000 0.00000 -0.00000 -0.00000 1.03634 D45 0.08882 0.00000 0.00000 0.00000 0.00000 0.08882 D46 -3.02962 0.00000 0.00000 0.00000 0.00000 -3.02962 D47 -1.97871 0.00000 0.00000 0.00000 0.00000 -1.97870 D48 1.18604 0.00000 0.00000 0.00000 0.00000 1.18604 D49 2.21045 0.00000 0.00000 0.00000 0.00000 2.21045 D50 -0.90800 0.00000 0.00000 0.00000 0.00000 -0.90800 D51 -3.07612 0.00000 0.00000 0.00000 0.00000 -3.07612 D52 -0.01163 0.00000 0.00000 0.00000 0.00000 -0.01163 D53 -0.02989 0.00000 0.00000 0.00000 0.00000 -0.02989 D54 3.03459 -0.00000 0.00000 -0.00000 -0.00000 3.03459 D55 0.05172 -0.00000 0.00000 -0.00000 -0.00000 0.05172 D56 3.13505 -0.00000 0.00000 -0.00000 -0.00000 3.13505 D57 -2.99332 0.00000 0.00000 -0.00000 -0.00000 -2.99332 D58 0.09000 -0.00000 0.00000 -0.00000 -0.00000 0.09000 D59 3.13999 -0.00000 0.00000 0.00000 0.00000 3.13999 D60 -0.06866 0.00000 0.00000 0.00000 0.00000 -0.06866 D61 0.07263 0.00000 0.00000 0.00000 0.00000 0.07263 D62 -3.13603 0.00000 0.00000 0.00000 0.00000 -3.13603 D63 -3.10264 -0.00000 0.00000 -0.00000 -0.00000 -3.10264 D64 0.10828 -0.00000 0.00000 -0.00000 -0.00000 0.10828 D65 0.10687 -0.00000 0.00000 -0.00000 -0.00000 0.10687 D66 -2.96539 -0.00000 0.00000 -0.00000 -0.00000 -2.96539 D67 -0.04617 0.00000 0.00000 0.00000 0.00000 -0.04617 D68 3.02264 0.00000 0.00000 0.00000 0.00000 3.02264 D69 3.03001 -0.00000 0.00000 0.00000 0.00000 3.03001 D70 -0.05150 0.00000 0.00000 0.00000 0.00000 -0.05150 D71 0.09394 0.00000 0.00000 -0.00000 -0.00000 0.09394 D72 -3.10423 0.00000 0.00000 -0.00000 -0.00000 -3.10423 D73 -3.07043 0.00000 0.00000 0.00000 0.00000 -3.07043 D74 0.01459 0.00000 0.00000 -0.00000 -0.00000 0.01459 D75 0.00762 -0.00000 0.00000 0.00000 0.00000 0.00763 D76 3.13738 -0.00000 0.00000 -0.00000 -0.00000 3.13737 D77 -3.12421 -0.00000 0.00000 0.00001 0.00001 -3.12421 D78 0.00554 0.00000 0.00000 0.00000 0.00000 0.00554 D79 -3.06109 0.00000 0.00000 0.00005 0.00005 -3.06104 D80 0.08036 0.00000 0.00000 0.00005 0.00005 0.08040 D81 0.09294 0.00000 0.00000 0.00005 0.00005 0.09299 D82 -3.04881 0.00000 0.00000 0.00005 0.00005 -3.04876 D83 -3.13844 -0.00000 0.00000 0.00000 0.00000 -3.13844 D84 0.01037 0.00000 0.00000 0.00000 0.00000 0.01038 D85 0.00330 -0.00000 0.00000 0.00000 0.00000 0.00331 D86 -3.13107 0.00000 0.00000 0.00001 0.00001 -3.13106 D87 3.13867 -0.00000 0.00000 -0.00000 -0.00000 3.13867 D88 -0.00176 0.00000 0.00000 -0.00000 -0.00000 -0.00176 D89 -0.00307 -0.00000 0.00000 -0.00000 -0.00000 -0.00307 D90 3.13969 0.00000 0.00000 -0.00000 -0.00000 3.13968 D91 -0.00119 0.00000 0.00000 -0.00000 -0.00000 -0.00119 D92 -3.14033 0.00000 0.00000 0.00000 0.00000 -3.14033 D93 3.13331 0.00000 0.00000 -0.00000 -0.00000 3.13330 D94 -0.00583 -0.00000 0.00000 -0.00000 -0.00000 -0.00583 D95 -0.00119 -0.00000 0.00000 -0.00000 -0.00000 -0.00119 D96 3.14154 -0.00000 0.00000 -0.00000 -0.00000 3.14154 D97 3.13796 -0.00000 0.00000 -0.00000 -0.00000 3.13796 D98 -0.00250 -0.00000 0.00000 -0.00000 -0.00000 -0.00250 D99 0.00142 -0.00000 0.00000 0.00000 0.00000 0.00142 D100 -3.14100 -0.00000 0.00000 0.00000 0.00000 -3.14100 D101 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D102 -0.00054 -0.00000 0.00000 -0.00000 -0.00000 -0.00054 D103 0.00073 0.00000 0.00000 0.00000 0.00000 0.00073 D104 3.14114 -0.00000 0.00000 0.00000 0.00000 3.14114 D105 -3.14003 0.00000 0.00000 0.00000 0.00000 -3.14003 D106 0.00038 -0.00000 0.00000 0.00000 0.00000 0.00038 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=-5.278801D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230411 5.330083 7.763595 2 9 0 -0.203578 7.355447 1.467812 3 9 0 3.054944 10.102379 4.835542 4 8 0 2.795735 5.892481 5.092399 5 1 0 1.848574 5.713666 5.056487 6 7 0 4.825371 6.250004 1.486284 7 7 0 4.794783 8.246437 2.543005 8 7 0 4.713261 7.233234 3.433531 9 7 0 1.924306 7.702738 8.770838 10 7 0 -0.168173 9.200033 15.905344 11 6 0 4.864259 7.603931 1.395710 12 6 0 4.719663 6.055145 2.783238 13 6 0 4.478085 7.503261 4.826040 14 6 0 2.992690 7.285279 5.184377 15 6 0 2.086297 8.055944 4.170264 16 6 0 1.291248 7.347102 3.270548 17 6 0 0.557318 8.048046 2.330699 18 6 0 0.529612 9.442656 2.312418 19 6 0 1.357730 10.111263 3.179559 20 6 0 2.141009 9.441476 4.067297 21 6 0 2.641611 7.810410 6.510102 22 6 0 2.259314 7.094468 7.629692 23 6 0 1.765540 5.490817 9.380486 24 6 0 1.654977 6.829082 9.751420 25 6 0 1.266451 7.316553 11.080809 26 6 0 1.070496 6.442320 12.152852 27 6 0 0.701274 6.922708 13.394997 28 6 0 0.523253 8.296110 13.582260 29 6 0 0.719678 9.179043 12.516703 30 6 0 1.088472 8.688655 11.278688 31 6 0 0.141667 8.795876 14.864535 32 1 0 4.952246 8.129947 0.460011 33 1 0 4.647773 5.110987 3.294408 34 1 0 1.281006 6.268631 3.235133 35 1 0 -0.185306 9.941280 1.667078 36 1 0 2.660967 8.883475 6.635187 37 1 0 1.585613 4.618595 9.986063 38 1 0 1.211476 5.378272 12.027277 39 1 0 0.551872 6.243781 14.221582 40 1 0 0.581567 10.239925 12.665825 41 1 0 1.242789 9.360570 10.447612 42 1 0 4.763428 8.531811 5.012637 43 1 0 5.075295 6.832083 5.440657 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.047218 0.000000 3 F 5.659342 5.431870 0.000000 4 O 2.787682 4.926842 4.225684 0.000000 5 H 2.760683 4.448074 4.556858 0.964561 0.000000 6 N 6.854540 5.149045 5.403031 4.153470 4.679245 7 N 6.506588 5.189751 3.424513 4.004587 4.627383 8 N 5.341908 5.296630 3.598284 2.868164 3.626225 9 N 2.595714 7.614636 4.745858 4.191340 4.214089 10 N 9.328332 14.554933 11.564740 11.689500 11.572368 11 C 7.256549 5.074437 4.620423 4.568738 5.105756 12 C 5.614807 5.259223 4.833565 3.010015 3.677965 13 C 4.289984 5.763463 2.963247 2.344325 3.189057 14 C 3.325090 4.902439 2.839298 1.409658 1.948159 15 C 4.512551 3.610743 2.359825 2.456462 2.515585 16 C 5.013768 2.341886 3.626484 2.774625 2.483607 17 C 6.301025 1.342844 4.090558 4.157397 3.813999 18 C 7.037137 2.367988 3.630247 5.046518 4.814036 19 C 6.680916 3.600317 2.371265 4.850251 4.806521 20 C 5.529391 4.075037 1.364651 3.751648 3.867892 21 C 2.809333 5.807476 2.868469 2.389997 2.671749 22 C 1.769695 6.640987 4.181845 2.858387 2.949018 23 C 1.690052 8.364489 6.601938 4.428355 4.330534 24 C 2.555302 8.505847 6.069615 4.887230 4.829495 25 C 3.984870 9.724824 7.068443 6.342534 6.261036 26 C 4.674190 10.799405 8.418853 7.288949 7.175984 27 C 6.048752 11.969283 9.429439 8.624457 8.503459 28 C 6.750449 12.172632 9.283164 9.111495 9.006348 29 C 6.299908 11.236365 8.081228 8.380441 8.302895 30 C 4.993987 9.984995 6.883295 7.000250 6.938595 31 C 8.172999 13.478361 10.524962 10.534155 10.421677 32 H 8.281906 5.310182 5.160961 5.578155 6.049693 33 H 5.085792 5.648863 5.461336 2.696952 3.362092 34 H 4.721145 2.551192 4.517277 2.425969 1.986819 35 H 8.016629 2.593563 4.534792 6.083765 5.787701 36 H 3.753036 6.102643 2.208996 3.368145 3.633176 37 H 2.421021 9.124262 7.665422 5.199532 5.056585 38 H 4.384008 10.835769 8.799807 7.132097 7.007873 39 H 6.734829 12.824397 10.452363 9.407460 9.271538 40 H 7.131416 11.590175 8.212786 9.008862 8.943957 41 H 4.942082 9.313931 5.943864 6.566399 6.536904 42 H 4.922906 6.214560 2.327437 3.293059 4.054656 43 H 3.968049 6.627511 3.891377 2.490086 3.436593 6 7 8 9 10 6 N 0.000000 7 N 2.259058 0.000000 8 N 2.184281 1.351394 0.000000 9 N 7.974419 6.879038 6.040327 0.000000 10 N 15.541797 14.286090 13.536720 7.584295 0.000000 11 C 1.357510 1.316787 2.076760 7.940126 15.440285 12 C 1.315764 2.205701 1.345666 6.810282 14.351687 13 C 3.584025 2.421747 1.437812 4.703510 12.133331 14 C 4.255163 3.338894 2.455308 3.765424 11.340038 15 C 4.238832 3.165464 2.849661 4.616956 12.004319 16 C 4.108193 3.689564 3.427784 5.548012 12.853067 17 C 4.707681 4.247416 4.376302 6.592669 13.642741 18 C 5.415632 4.435741 4.862239 6.832545 13.612986 19 C 5.459033 3.961832 4.427995 6.114279 12.849292 20 C 4.904379 3.285438 3.448837 5.019309 12.063580 21 C 5.695825 4.534769 3.753685 2.374247 9.904368 22 C 6.711128 5.799140 4.863011 1.335828 8.877641 23 C 8.500433 7.970001 6.862314 2.299885 7.750567 24 C 8.871257 7.989275 7.030800 1.340654 6.842227 25 C 10.288749 9.284821 8.388581 2.432668 5.374177 26 C 11.309808 10.462998 9.482713 3.708863 4.818763 27 C 12.620545 11.673680 10.743522 4.846349 3.499141 28 C 13.000285 11.836959 11.030982 5.046268 2.586864 29 C 12.128732 10.814384 10.111325 4.202631 3.503085 30 C 10.761162 9.499708 8.763779 2.821340 4.821474 31 C 14.401255 13.182317 12.410043 6.442507 1.158718 32 H 2.145581 2.092183 3.114969 8.855551 16.307118 33 H 2.144345 3.227579 2.127810 6.642721 14.104940 34 H 3.952385 4.091136 3.570742 5.754523 13.085392 35 H 6.226161 5.333013 5.869398 7.741120 14.257557 36 H 6.175032 4.658856 4.145577 2.549081 9.697425 37 H 9.241417 8.880266 7.717136 3.332180 7.687862 38 H 11.177329 10.536502 9.463395 4.063947 5.616822 39 H 13.433192 12.585789 11.605094 5.807128 3.477492 40 H 12.606011 11.144357 10.552078 4.838511 3.483958 41 H 10.139819 8.737321 8.109690 2.454474 5.639452 42 H 4.200672 2.486263 2.045090 4.782473 11.975737 43 H 4.004790 3.236583 2.078591 4.666570 11.941977 11 12 13 14 15 11 C 0.000000 12 C 2.084437 0.000000 13 C 3.453467 2.515639 0.000000 14 C 4.237725 3.203301 1.543477 0.000000 15 C 3.952156 3.586315 2.540896 1.563297 0.000000 16 C 4.043190 3.696032 3.549630 2.561537 1.394291 17 C 4.429580 4.636977 4.679308 3.828358 2.392036 18 C 4.796919 5.408644 5.066556 4.355362 2.792459 19 C 4.665252 5.283158 4.387390 3.831263 2.395129 20 C 4.234388 4.445842 3.129584 2.573405 1.390430 21 C 5.580305 4.613976 2.510585 1.468524 2.417334 22 C 6.775531 5.533682 3.598683 2.560042 3.594720 23 C 8.821789 7.250448 5.670168 4.725814 5.816285 24 C 8.984307 7.651591 5.716976 4.780739 5.730665 25 C 10.335761 9.075545 7.033603 6.144004 6.998177 26 C 11.465518 10.062604 8.149812 7.277709 8.207152 27 C 12.719174 11.380226 9.382343 8.532075 9.396712 28 C 12.955132 11.800452 9.640575 8.811602 9.543923 29 C 11.972260 10.977202 8.722394 7.906701 8.531825 30 C 10.635152 9.606956 7.384531 6.537288 7.205947 31 C 14.322460 13.207097 11.011210 10.203709 10.894793 32 H 1.077018 3.123504 4.436190 5.183914 4.688829 33 H 3.141129 1.076057 2.845640 3.322474 4.000132 34 H 4.243372 3.474787 3.778440 2.786214 2.171969 35 H 5.570901 6.356617 6.137605 5.433727 3.870479 36 H 5.826135 5.203383 2.912030 2.183832 2.662875 37 H 9.667260 7.985402 6.581301 5.669855 6.774184 38 H 11.459782 9.910489 8.188047 7.323569 8.346729 39 H 13.599621 12.175458 10.260489 9.418778 10.327990 40 H 12.341208 11.502251 9.172481 8.397352 8.899919 41 H 9.906451 9.041965 6.746763 5.922046 6.466735 42 H 3.735410 3.332568 1.083584 2.172291 2.846590 43 H 4.123334 2.791413 1.088527 2.146697 3.470712 16 17 18 19 20 16 C 0.000000 17 C 1.383217 0.000000 18 C 2.426819 1.395005 0.000000 19 C 2.766457 2.370251 1.372861 0.000000 20 C 2.396520 2.732306 2.382478 1.360228 0.000000 21 C 3.540176 4.676340 4.974466 4.246739 2.979643 22 C 4.472484 5.646718 6.064590 5.451384 4.267681 23 C 6.403288 7.595967 8.191589 7.743793 6.631641 24 C 6.511708 7.599857 7.964669 7.351899 6.274558 25 C 7.810360 8.809221 9.052509 8.381437 7.380345 26 C 8.930997 9.965762 10.301879 9.698641 8.690060 27 C 10.150500 11.122311 11.366756 10.721613 9.768470 28 C 10.383730 11.254347 11.328016 10.592796 9.719234 29 C 9.443203 10.249888 10.209459 9.405233 8.572135 30 C 8.122265 8.986602 9.015256 8.227527 7.326577 31 C 11.740572 12.563004 12.574755 11.821494 10.999750 32 H 4.681332 4.777193 4.971349 4.923627 4.757697 33 H 4.033242 5.127072 6.056972 5.986680 5.063039 34 H 1.079101 2.123215 3.389754 3.843800 3.391025 35 H 3.388375 2.139210 1.084526 2.167361 3.379733 36 H 3.944284 4.863322 4.851978 3.891947 2.678764 37 H 7.254623 8.451220 9.125324 8.749276 7.655092 38 H 8.975687 10.078653 10.552850 10.035173 8.985262 39 H 11.031280 12.026990 12.331321 11.727451 10.763833 40 H 9.856131 10.565025 10.384189 9.518836 8.775196 41 H 7.454305 8.250871 8.166807 7.307623 6.443738 42 H 4.061335 5.011803 5.103530 4.177753 2.932275 43 H 4.392451 5.618052 6.104441 5.448474 4.159938 21 22 23 24 25 21 C 0.000000 22 C 1.382826 0.000000 23 C 3.793036 2.425034 0.000000 24 C 3.527406 2.222022 1.393115 0.000000 25 C 4.798575 3.597958 2.544307 1.468283 0.000000 26 C 6.015040 4.722030 3.012384 2.501616 1.397126 27 C 7.207961 5.974590 4.393093 3.767488 2.414540 28 C 7.398566 6.315926 5.202677 4.255386 2.787317 29 C 6.453390 5.531619 4.953049 3.747518 2.414461 30 C 5.091460 4.150599 3.779915 2.472142 1.397675 31 C 8.775957 7.728012 6.605692 5.683514 4.215462 32 H 6.484191 7.728417 9.833361 9.944572 11.271559 33 H 4.653199 5.332319 6.744767 7.321317 8.770741 34 H 3.867008 4.577253 6.213303 6.551027 7.915364 35 H 5.998912 7.045088 9.116418 8.856014 9.880036 36 H 1.080505 2.085884 4.455175 3.865676 4.915636 37 H 4.835817 3.483720 1.076972 2.223988 2.929046 38 H 6.196757 4.835498 2.706502 2.735154 2.157721 39 H 8.141760 6.862364 5.047390 4.641311 3.394984 40 H 6.931036 6.170201 5.894852 4.613006 3.395210 41 H 4.456870 3.756224 4.048088 2.657633 2.139977 42 H 2.695352 3.896860 6.108443 5.917585 7.108333 43 H 2.832605 3.576377 5.317493 5.502841 6.822999 26 27 28 29 30 26 C 0.000000 27 C 1.382035 0.000000 28 C 2.404001 1.397495 0.000000 29 C 2.783004 2.421319 1.397700 0.000000 30 C 2.410499 2.783389 2.404165 1.381727 0.000000 31 C 3.708796 2.445702 1.428146 2.448107 3.710288 32 H 12.435378 13.669018 13.850524 12.821040 11.501508 33 H 9.645797 10.994502 11.532414 10.818028 9.445478 34 H 8.921894 10.197388 10.571088 9.743363 8.401926 35 H 11.125251 12.142564 12.049075 10.913953 9.776227 36 H 6.239669 7.306164 7.292232 6.200661 4.906404 37 H 2.878592 4.208541 5.252177 5.286933 4.299234 38 H 1.080668 2.125146 3.377189 3.863582 3.396197 39 H 2.141969 1.080049 2.149792 3.398608 3.863415 40 H 3.863159 3.398522 2.149807 1.080178 2.141855 41 H 3.384334 3.863093 3.387746 2.141900 1.079801 42 H 8.305805 9.452738 9.564156 8.548791 7.265899 43 H 7.825848 9.078094 9.441937 8.634237 7.309187 31 32 33 34 35 31 C 0.000000 32 H 15.201166 0.000000 33 H 12.951882 4.152184 0.000000 34 H 11.955252 4.964253 3.560726 0.000000 35 H 13.251103 5.579639 7.024143 4.254083 0.000000 36 H 8.606783 6.629522 5.416629 4.505782 5.822571 37 H 6.582867 10.696237 7.375468 6.956325 10.033576 38 H 4.568867 12.464619 9.388428 8.837384 11.406391 39 H 2.663615 14.570578 11.724451 11.010645 13.108413 40 H 2.667043 13.135325 11.430814 10.256625 11.029493 41 H 4.586999 10.725050 8.990062 7.847382 8.914845 42 H 10.885325 4.574227 3.829847 4.517606 6.137534 43 H 10.816961 5.148439 2.784122 4.424753 7.181986 36 37 38 39 40 36 H 0.000000 37 H 5.529373 0.000000 38 H 6.592580 2.209896 0.000000 39 H 8.304797 4.652899 2.449318 0.000000 40 H 6.521692 6.307820 4.943704 4.288407 0.000000 41 H 4.095539 4.776703 4.284276 4.943136 2.476075 42 H 2.678932 7.081436 8.471502 10.381568 8.886895 43 H 3.385866 6.143137 7.773431 9.895054 9.165699 41 42 43 41 H 0.000000 42 H 6.528453 0.000000 43 H 6.793449 1.780319 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3366379 0.0584630 0.0557306 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.4821778225 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.4469318424 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-47478.chk" B after Tr= -0.000044 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= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1741. Iteration 1 A*A^-1 deviation from orthogonality is 1.83D-15 for 2292 1481. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3187. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2482 2406. Error on total polarization charges = 0.00602 SCF Done: E(RPW6B95D3) = -1756.79213802 A.U. after 5 cycles NFock= 5 Conv=0.52D-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 -0.000000583 -0.000000093 -0.000000146 2 9 -0.000000988 0.000001112 0.000000379 3 9 0.000000469 -0.000000137 0.000000043 4 8 -0.000000884 -0.000000097 -0.000000212 5 1 -0.000000877 0.000000217 -0.000000073 6 7 -0.000001362 -0.000000473 -0.000000543 7 7 -0.000000540 -0.000000548 -0.000000409 8 7 -0.000000701 -0.000000572 -0.000000456 9 7 0.000000347 -0.000000039 0.000000015 10 7 0.000002023 0.000000133 0.000000507 11 6 -0.000000894 -0.000000470 -0.000000462 12 6 -0.000001164 -0.000000541 -0.000000530 13 6 -0.000000399 -0.000000592 -0.000000388 14 6 -0.000000344 -0.000000089 -0.000000202 15 6 -0.000000315 0.000000144 0.000000079 16 6 -0.000000664 0.000000537 0.000000149 17 6 -0.000000626 0.000000816 0.000000295 18 6 -0.000000187 0.000000853 0.000000413 19 6 0.000000153 0.000000539 0.000000274 20 6 0.000000087 0.000000180 0.000000120 21 6 -0.000000010 -0.000000102 -0.000000095 22 6 -0.000000063 -0.000000083 -0.000000001 23 6 -0.000000229 -0.000000044 -0.000000089 24 6 0.000000249 -0.000000055 0.000000045 25 6 0.000000602 -0.000000002 0.000000132 26 6 0.000000520 -0.000000030 0.000000098 27 6 0.000000862 0.000000001 0.000000203 28 6 0.000001342 0.000000075 0.000000339 29 6 0.000001464 0.000000101 0.000000349 30 6 0.000001093 0.000000056 0.000000250 31 6 0.000001725 0.000000097 0.000000415 32 1 -0.000000916 -0.000000450 -0.000000428 33 1 -0.000001389 -0.000000533 -0.000000585 34 1 -0.000001042 0.000000532 0.000000059 35 1 -0.000000130 0.000001090 0.000000567 36 1 0.000000366 -0.000000139 0.000000005 37 1 -0.000000419 -0.000000013 -0.000000119 38 1 0.000000144 -0.000000032 0.000000014 39 1 0.000000798 0.000000014 0.000000173 40 1 0.000001817 0.000000112 0.000000444 41 1 0.000001166 0.000000053 0.000000283 42 1 -0.000000017 -0.000000709 -0.000000375 43 1 -0.000000488 -0.000000820 -0.000000538 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002023 RMS 0.000000593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000069 RMS 0.000000015 Search for a local minimum. Step number 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=-5.28D-12 R= 6.89D+00 Trust test= 6.89D+00 RLast= 1.03D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 0 -1 1 0 Eigenvalues --- 0.00082 0.00370 0.00556 0.00672 0.01106 Eigenvalues --- 0.01196 0.01485 0.01527 0.01613 0.01839 Eigenvalues --- 0.01846 0.01878 0.01952 0.02079 0.02117 Eigenvalues --- 0.02121 0.02124 0.02182 0.02188 0.02216 Eigenvalues --- 0.02226 0.02228 0.02254 0.02256 0.02260 Eigenvalues --- 0.02304 0.02360 0.02427 0.02507 0.02531 Eigenvalues --- 0.02616 0.03430 0.04270 0.05286 0.05417 Eigenvalues --- 0.05612 0.06213 0.06386 0.07205 0.07462 Eigenvalues --- 0.08124 0.08172 0.09298 0.12721 0.13100 Eigenvalues --- 0.15558 0.15726 0.15843 0.15934 0.15977 Eigenvalues --- 0.16001 0.16003 0.16014 0.16040 0.16130 Eigenvalues --- 0.16216 0.16467 0.19816 0.21644 0.22056 Eigenvalues --- 0.22861 0.23056 0.23303 0.23590 0.23735 Eigenvalues --- 0.23928 0.24289 0.24792 0.24900 0.24935 Eigenvalues --- 0.25100 0.25556 0.25862 0.26237 0.26461 Eigenvalues --- 0.27577 0.30504 0.32798 0.34180 0.34695 Eigenvalues --- 0.34907 0.35423 0.35521 0.35797 0.35866 Eigenvalues --- 0.35884 0.35923 0.35972 0.36063 0.36247 Eigenvalues --- 0.36376 0.36506 0.37005 0.38651 0.39954 Eigenvalues --- 0.40571 0.41152 0.41606 0.42426 0.42986 Eigenvalues --- 0.43877 0.44745 0.45082 0.46089 0.46250 Eigenvalues --- 0.46935 0.47265 0.47519 0.47560 0.49599 Eigenvalues --- 0.49893 0.51463 0.52296 0.52644 0.53864 Eigenvalues --- 0.54129 0.54370 0.54686 0.55937 0.56977 Eigenvalues --- 0.60973 0.67535 1.28744 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 39 38 37 36 35 34 33 32 31 30 RFO step: Lambda=-6.15607710D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.24241737D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004175 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34424 0.00000 0.00000 -0.00000 -0.00000 3.34424 R2 3.19374 -0.00000 0.00000 -0.00000 -0.00000 3.19374 R3 2.53761 0.00000 0.00000 0.00000 0.00000 2.53761 R4 2.57882 0.00000 0.00000 0.00000 0.00000 2.57882 R5 1.82276 -0.00000 0.00000 -0.00000 -0.00000 1.82276 R6 2.66387 0.00000 0.00000 0.00000 0.00000 2.66387 R7 2.56532 0.00000 0.00000 0.00000 0.00000 2.56532 R8 2.48643 0.00000 0.00000 0.00000 0.00000 2.48643 R9 2.55376 0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48837 -0.00000 0.00000 -0.00000 -0.00000 2.48837 R11 2.54294 -0.00000 0.00000 -0.00000 -0.00000 2.54294 R12 2.71707 0.00000 0.00000 0.00000 0.00000 2.71707 R13 2.52435 -0.00000 0.00000 -0.00000 -0.00000 2.52435 R14 2.53347 0.00000 0.00000 0.00000 0.00000 2.53347 R15 2.18966 0.00000 0.00000 0.00000 0.00000 2.18966 R16 2.03527 -0.00000 0.00000 -0.00000 -0.00000 2.03527 R17 2.03345 -0.00000 0.00000 -0.00000 -0.00000 2.03345 R18 2.91675 -0.00000 0.00000 -0.00000 -0.00000 2.91675 R19 2.04768 -0.00000 0.00000 -0.00000 -0.00000 2.04768 R20 2.05702 -0.00000 0.00000 -0.00000 -0.00000 2.05702 R21 2.95420 -0.00000 0.00000 -0.00000 -0.00000 2.95420 R22 2.77511 0.00000 0.00000 0.00000 0.00000 2.77511 R23 2.63483 -0.00000 0.00000 -0.00000 -0.00000 2.63483 R24 2.62753 0.00000 0.00000 0.00000 0.00000 2.62753 R25 2.61390 0.00000 0.00000 -0.00000 -0.00000 2.61390 R26 2.03921 -0.00000 0.00000 0.00000 0.00000 2.03921 R27 2.63618 0.00000 0.00000 0.00000 0.00000 2.63618 R28 2.59433 -0.00000 0.00000 -0.00000 -0.00000 2.59433 R29 2.04946 -0.00000 0.00000 -0.00000 -0.00000 2.04946 R30 2.57046 0.00000 0.00000 0.00000 0.00000 2.57046 R31 2.61316 0.00000 0.00000 0.00000 0.00000 2.61316 R32 2.04186 0.00000 0.00000 0.00000 0.00000 2.04186 R33 2.63261 -0.00000 0.00000 0.00000 0.00000 2.63261 R34 2.03518 -0.00000 0.00000 -0.00000 -0.00000 2.03518 R35 2.77465 0.00000 0.00000 0.00000 0.00000 2.77465 R36 2.64018 0.00000 0.00000 0.00000 0.00000 2.64018 R37 2.64122 0.00000 0.00000 0.00000 0.00000 2.64122 R38 2.61167 0.00000 0.00000 -0.00000 -0.00000 2.61167 R39 2.04217 -0.00000 0.00000 -0.00000 -0.00000 2.04217 R40 2.64088 0.00000 0.00000 0.00000 0.00000 2.64088 R41 2.04100 -0.00000 0.00000 -0.00000 -0.00000 2.04100 R42 2.64127 0.00000 0.00000 -0.00000 -0.00000 2.64127 R43 2.69881 -0.00000 0.00000 -0.00000 -0.00000 2.69881 R44 2.61109 0.00000 0.00000 -0.00000 -0.00000 2.61109 R45 2.04124 -0.00000 0.00000 -0.00000 -0.00000 2.04124 R46 2.04053 -0.00000 0.00000 -0.00000 -0.00000 2.04053 A1 1.55286 -0.00000 0.00000 -0.00000 -0.00000 1.55286 A2 1.89948 0.00000 0.00000 0.00000 0.00000 1.89948 A3 1.78828 0.00000 0.00000 -0.00000 -0.00000 1.78828 A4 1.78391 0.00000 0.00000 0.00000 0.00000 1.78391 A5 1.91521 -0.00000 0.00000 0.00000 0.00000 1.91521 A6 2.10281 0.00000 0.00000 0.00000 0.00000 2.10281 A7 2.25650 0.00000 0.00000 0.00000 0.00000 2.25650 A8 1.95894 -0.00000 0.00000 0.00000 0.00000 1.95894 A9 2.01197 -0.00000 0.00000 -0.00000 -0.00000 2.01197 A10 2.15007 0.00000 0.00000 -0.00000 -0.00000 2.15007 A11 2.12112 0.00000 0.00000 0.00000 0.00000 2.12112 A12 1.92524 0.00000 0.00000 -0.00000 -0.00000 1.92524 A13 2.21875 0.00000 0.00000 0.00000 0.00000 2.21875 A14 2.13919 -0.00000 0.00000 -0.00000 -0.00000 2.13919 A15 1.93450 0.00000 0.00000 0.00000 0.00000 1.93450 A16 1.87756 -0.00000 0.00000 -0.00000 -0.00000 1.87756 A17 1.91910 -0.00000 0.00000 0.00000 0.00000 1.91910 A18 1.92570 -0.00000 0.00000 0.00000 0.00000 1.92570 A19 1.88581 -0.00000 0.00000 0.00000 0.00000 1.88581 A20 1.92151 -0.00000 0.00000 -0.00000 -0.00000 1.92151 A21 1.83263 -0.00000 0.00000 -0.00000 -0.00000 1.83263 A22 1.94308 -0.00000 0.00000 -0.00000 -0.00000 1.94308 A23 1.95931 0.00000 0.00000 -0.00000 -0.00000 1.95931 A24 1.91532 0.00000 0.00000 0.00000 0.00000 1.91532 A25 1.97051 0.00000 0.00000 0.00000 0.00000 1.97051 A26 1.84495 -0.00000 0.00000 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2.09162 A64 2.09527 0.00000 0.00000 -0.00000 -0.00000 2.09527 A65 2.09238 0.00000 0.00000 0.00000 0.00000 2.09238 A66 2.09554 -0.00000 0.00000 0.00000 0.00000 2.09554 A67 2.09022 -0.00000 0.00000 0.00000 0.00000 2.09022 A68 2.09117 0.00000 0.00000 0.00000 0.00000 2.09117 A69 2.10179 -0.00000 0.00000 -0.00000 -0.00000 2.10179 A70 2.10512 0.00000 0.00000 0.00000 0.00000 2.10512 A71 2.07568 0.00000 0.00000 -0.00000 -0.00000 2.07568 A72 2.10239 -0.00000 0.00000 -0.00000 -0.00000 2.10239 A73 3.14039 0.00000 0.00000 0.00000 0.00000 3.14039 A74 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D1 -0.00331 0.00000 0.00000 0.00000 0.00000 -0.00331 D2 3.08612 0.00000 0.00000 0.00000 0.00000 3.08612 D3 -0.00231 -0.00000 0.00000 0.00000 0.00000 -0.00231 D4 3.13036 -0.00000 0.00000 0.00001 0.00001 3.13036 D5 -2.86312 -0.00000 0.00000 -0.00000 -0.00000 -2.86312 D6 -0.79163 0.00000 0.00000 -0.00000 -0.00000 -0.79163 D7 1.27285 -0.00000 0.00000 -0.00000 -0.00000 1.27285 D8 0.00408 -0.00000 0.00000 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1.03634 D45 0.08882 -0.00000 0.00000 -0.00000 -0.00000 0.08882 D46 -3.02962 -0.00000 0.00000 -0.00000 -0.00000 -3.02962 D47 -1.97870 -0.00000 0.00000 -0.00000 -0.00000 -1.97870 D48 1.18604 -0.00000 0.00000 0.00000 0.00000 1.18604 D49 2.21045 -0.00000 0.00000 -0.00000 -0.00000 2.21045 D50 -0.90800 -0.00000 0.00000 -0.00000 -0.00000 -0.90800 D51 -3.07612 -0.00000 0.00000 -0.00000 -0.00000 -3.07612 D52 -0.01163 -0.00000 0.00000 0.00000 0.00000 -0.01163 D53 -0.02989 -0.00000 0.00000 -0.00000 -0.00000 -0.02989 D54 3.03459 0.00000 0.00000 0.00000 0.00000 3.03459 D55 0.05172 0.00000 0.00000 0.00000 0.00000 0.05172 D56 3.13505 0.00000 0.00000 0.00000 0.00000 3.13505 D57 -2.99332 -0.00000 0.00000 0.00000 0.00000 -2.99332 D58 0.09000 0.00000 0.00000 0.00000 0.00000 0.09000 D59 3.13999 -0.00000 0.00000 -0.00000 -0.00000 3.13999 D60 -0.06866 -0.00000 0.00000 -0.00000 -0.00000 -0.06866 D61 0.07263 -0.00000 0.00000 -0.00000 -0.00000 0.07263 D62 -3.13603 -0.00000 0.00000 -0.00000 -0.00000 -3.13603 D63 -3.10264 0.00000 0.00000 0.00000 0.00000 -3.10264 D64 0.10828 0.00000 0.00000 0.00000 0.00000 0.10828 D65 0.10687 0.00000 0.00000 0.00000 0.00000 0.10687 D66 -2.96539 0.00000 0.00000 0.00000 0.00000 -2.96539 D67 -0.04617 -0.00000 0.00000 -0.00000 -0.00000 -0.04617 D68 3.02264 -0.00000 0.00000 -0.00000 -0.00000 3.02264 D69 3.03001 0.00000 0.00000 -0.00000 -0.00000 3.03001 D70 -0.05150 0.00000 0.00000 -0.00000 -0.00000 -0.05150 D71 0.09394 -0.00000 0.00000 -0.00000 -0.00000 0.09394 D72 -3.10423 -0.00000 0.00000 0.00000 0.00000 -3.10423 D73 -3.07043 -0.00000 0.00000 -0.00000 -0.00000 -3.07043 D74 0.01459 -0.00000 0.00000 0.00000 0.00000 0.01459 D75 0.00763 0.00000 0.00000 -0.00000 -0.00000 0.00762 D76 3.13737 -0.00000 0.00000 0.00000 0.00000 3.13738 D77 -3.12421 0.00000 0.00000 -0.00001 -0.00001 -3.12422 D78 0.00554 -0.00000 0.00000 -0.00001 -0.00001 0.00554 D79 -3.06104 -0.00000 0.00000 -0.00007 -0.00007 -3.06110 D80 0.08040 -0.00000 0.00000 -0.00007 -0.00007 0.08034 D81 0.09299 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-0.00000 -0.00000 0.00142 D100 -3.14100 0.00000 0.00000 -0.00000 -0.00000 -3.14100 D101 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D102 -0.00054 0.00000 0.00000 0.00000 0.00000 -0.00054 D103 0.00073 -0.00000 0.00000 -0.00000 -0.00000 0.00073 D104 3.14114 0.00000 0.00000 -0.00000 -0.00000 3.14114 D105 -3.14003 -0.00000 0.00000 -0.00000 -0.00000 -3.14003 D106 0.00038 0.00000 0.00000 -0.00000 -0.00000 0.00038 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=-9.067384D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230432 5.330084 7.763599 2 9 0 -0.203579 7.355414 1.467816 3 9 0 3.054920 10.102382 4.835539 4 8 0 2.795751 5.892482 5.092402 5 1 0 1.848591 5.713658 5.056492 6 7 0 4.825380 6.250018 1.486284 7 7 0 4.794774 8.246453 2.543002 8 7 0 4.713263 7.233250 3.433530 9 7 0 1.924306 7.702738 8.770838 10 7 0 -0.168174 9.200038 15.905341 11 6 0 4.864255 7.603945 1.395708 12 6 0 4.719676 6.055161 2.783238 13 6 0 4.478085 7.503277 4.826039 14 6 0 2.992692 7.285282 5.184378 15 6 0 2.086291 8.055936 4.170264 16 6 0 1.291249 7.347085 3.270549 17 6 0 0.557311 8.048021 2.330701 18 6 0 0.529590 9.442631 2.312419 19 6 0 1.357703 10.111247 3.179557 20 6 0 2.140989 9.441470 4.067296 21 6 0 2.641610 7.810412 6.510101 22 6 0 2.259320 7.094469 7.629693 23 6 0 1.765558 5.490816 9.380489 24 6 0 1.654983 6.829081 9.751421 25 6 0 1.266453 7.316553 11.080809 26 6 0 1.070424 6.442314 12.152834 27 6 0 0.701201 6.922703 13.394978 28 6 0 0.523253 8.296112 13.582259 29 6 0 0.719751 9.179050 12.516720 30 6 0 1.088545 8.688661 11.278705 31 6 0 0.141666 8.795879 14.864533 32 1 0 4.952236 8.129961 0.460008 33 1 0 4.647795 5.111003 3.294410 34 1 0 1.281017 6.268614 3.235137 35 1 0 -0.185334 9.941247 1.667079 36 1 0 2.660956 8.883478 6.635185 37 1 0 1.585645 4.618593 9.986068 38 1 0 1.211341 5.378259 12.027245 39 1 0 0.551741 6.243771 14.221549 40 1 0 0.581696 10.239939 12.665855 41 1 0 1.242917 9.360581 10.447644 42 1 0 4.763419 8.531830 5.012633 43 1 0 5.075302 6.832106 5.440656 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.047217 0.000000 3 F 5.659342 5.431870 0.000000 4 O 2.787682 4.926842 4.225684 0.000000 5 H 2.760681 4.448074 4.556857 0.964561 0.000000 6 N 6.854541 5.149046 5.403031 4.153471 4.679246 7 N 6.506589 5.189751 3.424513 4.004587 4.627384 8 N 5.341909 5.296630 3.598284 2.868165 3.626225 9 N 2.595714 7.614635 4.745857 4.191340 4.214088 10 N 9.328334 14.554932 11.564735 11.689500 11.572369 11 C 7.256550 5.074437 4.620424 4.568738 5.105757 12 C 5.614808 5.259224 4.833565 3.010015 3.677966 13 C 4.289985 5.763463 2.963248 2.344325 3.189057 14 C 3.325090 4.902438 2.839298 1.409658 1.948160 15 C 4.512550 3.610743 2.359825 2.456462 2.515585 16 C 5.013767 2.341886 3.626484 2.774625 2.483608 17 C 6.301024 1.342844 4.090558 4.157397 3.814000 18 C 7.037135 2.367988 3.630247 5.046518 4.814036 19 C 6.680915 3.600317 2.371265 4.850251 4.806522 20 C 5.529390 4.075037 1.364651 3.751648 3.867892 21 C 2.809333 5.807476 2.868468 2.389997 2.671748 22 C 1.769695 6.640986 4.181844 2.858387 2.949017 23 C 1.690052 8.364486 6.601937 4.428354 4.330532 24 C 2.555302 8.505845 6.069614 4.887231 4.829494 25 C 3.984871 9.724821 7.068441 6.342534 6.261034 26 C 4.674191 10.799373 8.418856 7.288949 7.175971 27 C 6.048753 11.969255 9.429441 8.624457 8.503449 28 C 6.750451 12.172631 9.283160 9.111496 9.006348 29 C 6.299909 11.236391 8.081219 8.380441 8.302905 30 C 4.993988 9.985023 6.883286 7.000251 6.938606 31 C 8.173001 13.478360 10.524957 10.534155 10.421677 32 H 8.281907 5.310182 5.160962 5.578156 6.049694 33 H 5.085793 5.648863 5.461337 2.696953 3.362093 34 H 4.721144 2.551192 4.517277 2.425969 1.986820 35 H 8.016627 2.593563 4.534792 6.083765 5.787701 36 H 3.753036 6.102643 2.208995 3.368145 3.633176 37 H 2.421020 9.124261 7.665420 5.199530 5.056583 38 H 4.384010 10.835714 8.799816 7.132098 7.007851 39 H 6.734830 12.824350 10.452367 9.407460 9.271521 40 H 7.131418 11.590222 8.212772 9.008863 8.943973 41 H 4.942083 9.313987 5.943849 6.566400 6.536926 42 H 4.922907 6.214560 2.327438 3.293059 4.054656 43 H 3.968050 6.627510 3.891377 2.490086 3.436593 6 7 8 9 10 6 N 0.000000 7 N 2.259058 0.000000 8 N 2.184281 1.351394 0.000000 9 N 7.974419 6.879038 6.040327 0.000000 10 N 15.541796 14.286087 13.536719 7.584294 0.000000 11 C 1.357510 1.316787 2.076760 7.940126 15.440282 12 C 1.315764 2.205701 1.345665 6.810283 14.351687 13 C 3.584025 2.421747 1.437812 4.703511 12.133329 14 C 4.255163 3.338894 2.455308 3.765424 11.340036 15 C 4.238832 3.165464 2.849661 4.616955 12.004317 16 C 4.108193 3.689564 3.427784 5.548011 12.853066 17 C 4.707682 4.247416 4.376302 6.592668 13.642739 18 C 5.415634 4.435742 4.862239 6.832543 13.612981 19 C 5.459034 3.961833 4.427996 6.114277 12.849287 20 C 4.904380 3.285439 3.448838 5.019308 12.063575 21 C 5.695825 4.534769 3.753685 2.374247 9.904366 22 C 6.711128 5.799140 4.863012 1.335828 8.877640 23 C 8.500434 7.970001 6.862315 2.299885 7.750570 24 C 8.871258 7.989276 7.030802 1.340654 6.842227 25 C 10.288750 9.284822 8.388582 2.432668 5.374177 26 C 11.309818 10.463011 9.482728 3.708865 4.818763 27 C 12.620553 11.673690 10.743534 4.846350 3.499141 28 C 13.000285 11.836957 11.030982 5.046267 2.586864 29 C 12.128724 10.814370 10.111311 4.202628 3.503085 30 C 10.761154 9.499695 8.763765 2.821336 4.821474 31 C 14.401255 13.182315 12.410042 6.442506 1.158718 32 H 2.145581 2.092183 3.114969 8.855551 16.307115 33 H 2.144345 3.227579 2.127810 6.642721 14.104941 34 H 3.952384 4.091135 3.570741 5.754522 13.085392 35 H 6.226163 5.333014 5.869399 7.741117 14.257552 36 H 6.175033 4.658856 4.145577 2.549081 9.697422 37 H 9.241416 8.880266 7.717136 3.332180 7.687868 38 H 11.177348 10.536527 9.463423 4.063952 5.616822 39 H 13.433205 12.585806 11.605114 5.807130 3.477492 40 H 12.605996 11.144334 10.552054 4.838507 3.483958 41 H 10.139803 8.737295 8.109662 2.454467 5.639452 42 H 4.200672 2.486263 2.045090 4.782474 11.975733 43 H 4.004790 3.236583 2.078591 4.666571 11.941976 11 12 13 14 15 11 C 0.000000 12 C 2.084437 0.000000 13 C 3.453467 2.515639 0.000000 14 C 4.237725 3.203302 1.543477 0.000000 15 C 3.952157 3.586316 2.540896 1.563297 0.000000 16 C 4.043190 3.696032 3.549630 2.561536 1.394291 17 C 4.429580 4.636978 4.679308 3.828358 2.392036 18 C 4.796920 5.408645 5.066556 4.355362 2.792459 19 C 4.665254 5.283159 4.387390 3.831263 2.395129 20 C 4.234389 4.445843 3.129584 2.573405 1.390431 21 C 5.580305 4.613976 2.510585 1.468524 2.417333 22 C 6.775532 5.533682 3.598683 2.560042 3.594720 23 C 8.821790 7.250450 5.670169 4.725814 5.816284 24 C 8.984308 7.651592 5.716978 4.780739 5.730664 25 C 10.335761 9.075546 7.033605 6.144004 6.998175 26 C 11.465528 10.062617 8.149830 7.277713 8.207143 27 C 12.719182 11.380237 9.382358 8.532078 9.396703 28 C 12.955131 11.800453 9.640575 8.811601 9.543921 29 C 11.972250 10.977192 8.722377 7.906697 8.531831 30 C 10.635142 9.606945 7.384512 6.537284 7.205954 31 C 14.322458 13.207096 11.011209 10.203708 10.894791 32 H 1.077018 3.123504 4.436190 5.183914 4.688830 33 H 3.141129 1.076057 2.845640 3.322474 4.000132 34 H 4.243372 3.474787 3.778440 2.786214 2.171969 35 H 5.570904 6.356618 6.137605 5.433727 3.870479 36 H 5.826135 5.203384 2.912031 2.183832 2.662875 37 H 9.667260 7.985401 6.581301 5.669854 6.774183 38 H 11.459801 9.910513 8.188082 7.323577 8.346714 39 H 13.599634 12.175475 10.260514 9.418782 10.327977 40 H 12.341191 11.502233 9.172453 8.397345 8.899930 41 H 9.906432 9.041945 6.746727 5.922039 6.466751 42 H 3.735410 3.332568 1.083584 2.172291 2.846590 43 H 4.123334 2.791412 1.088527 2.146697 3.470712 16 17 18 19 20 16 C 0.000000 17 C 1.383217 0.000000 18 C 2.426819 1.395005 0.000000 19 C 2.766457 2.370251 1.372861 0.000000 20 C 2.396520 2.732306 2.382478 1.360228 0.000000 21 C 3.540176 4.676340 4.974466 4.246738 2.979642 22 C 4.472484 5.646717 6.064589 5.451383 4.267680 23 C 6.403286 7.595964 8.191586 7.743790 6.631639 24 C 6.511707 7.599854 7.964666 7.351896 6.274556 25 C 7.810359 8.809218 9.052505 8.381433 7.380342 26 C 8.930978 9.965736 10.301854 9.698624 8.690051 27 C 10.150483 11.122287 11.366732 10.721596 9.768461 28 C 10.383729 11.254345 11.328012 10.592791 9.719231 29 C 9.443218 10.249907 10.209476 9.405242 8.572138 30 C 8.122283 8.986624 9.015276 8.227539 7.326581 31 C 11.740571 12.563002 12.574750 11.821489 10.999746 32 H 4.681332 4.777193 4.971351 4.923629 4.757698 33 H 4.033242 5.127072 6.056973 5.986681 5.063040 34 H 1.079101 2.123216 3.389754 3.843800 3.391025 35 H 3.388375 2.139210 1.084526 2.167361 3.379733 36 H 3.944284 4.863322 4.851977 3.891947 2.678764 37 H 7.254622 8.451219 9.125321 8.749274 7.655091 38 H 8.975655 10.078609 10.552808 10.035147 8.985250 39 H 11.031254 12.026954 12.331284 11.727426 10.763821 40 H 9.856157 10.565061 10.384222 9.518855 8.775202 41 H 7.454340 8.250917 8.166851 7.307650 6.443750 42 H 4.061335 5.011804 5.103531 4.177754 2.932276 43 H 4.392451 5.618052 6.104441 5.448474 4.159938 21 22 23 24 25 21 C 0.000000 22 C 1.382826 0.000000 23 C 3.793036 2.425034 0.000000 24 C 3.527406 2.222022 1.393115 0.000000 25 C 4.798575 3.597958 2.544308 1.468283 0.000000 26 C 6.015044 4.722032 3.012384 2.501617 1.397126 27 C 7.207964 5.974592 4.393094 3.767489 2.414540 28 C 7.398564 6.315925 5.202680 4.255387 2.787317 29 C 6.453385 5.531616 4.953052 3.747518 2.414461 30 C 5.091455 4.150596 3.779918 2.472142 1.397675 31 C 8.775955 7.728011 6.605695 5.683515 4.215462 32 H 6.484192 7.728417 9.833361 9.944573 11.271559 33 H 4.653199 5.332320 6.744769 7.321318 8.770743 34 H 3.867008 4.577253 6.213301 6.551025 7.915362 35 H 5.998911 7.045086 9.116414 8.856010 9.880031 36 H 1.080505 2.085884 4.455175 3.865676 4.915635 37 H 4.835816 3.483720 1.076972 2.223989 2.929049 38 H 6.196766 4.835504 2.706500 2.735156 2.157721 39 H 8.141765 6.862366 5.047390 4.641312 3.394985 40 H 6.931028 6.170197 5.894855 4.613006 3.395210 41 H 4.456860 3.756219 4.048092 2.657633 2.139977 42 H 2.695353 3.896860 6.108445 5.917587 7.108335 43 H 2.832605 3.576377 5.317495 5.502844 6.823001 26 27 28 29 30 26 C 0.000000 27 C 1.382035 0.000000 28 C 2.404001 1.397495 0.000000 29 C 2.783004 2.421319 1.397700 0.000000 30 C 2.410499 2.783389 2.404165 1.381727 0.000000 31 C 3.708796 2.445702 1.428146 2.448107 3.710288 32 H 12.435386 13.669024 13.850523 12.821031 11.501499 33 H 9.645810 10.994514 11.532415 10.818019 9.445468 34 H 8.921875 10.197372 10.571088 9.743380 8.401944 35 H 11.125220 12.142535 12.049069 10.913974 9.776251 36 H 6.239674 7.306167 7.292230 6.200653 4.906395 37 H 2.878591 4.208543 5.252182 5.286941 4.299241 38 H 1.080668 2.125146 3.377189 3.863581 3.396197 39 H 2.141969 1.080049 2.149792 3.398608 3.863415 40 H 3.863159 3.398522 2.149807 1.080178 2.141855 41 H 3.384334 3.863093 3.387746 2.141899 1.079801 42 H 8.305827 9.452756 9.564155 8.548769 7.265876 43 H 7.825876 9.078117 9.441937 8.634214 7.309162 31 32 33 34 35 31 C 0.000000 32 H 15.201164 0.000000 33 H 12.951882 4.152184 0.000000 34 H 11.955252 4.964252 3.560726 0.000000 35 H 13.251098 5.579642 7.024144 4.254083 0.000000 36 H 8.606780 6.629522 5.416630 4.505782 5.822570 37 H 6.582873 10.696236 7.375467 6.956324 10.033573 38 H 4.568866 12.464635 9.388453 8.837350 11.406340 39 H 2.663615 14.570590 11.724469 11.010618 13.108368 40 H 2.667043 13.135309 11.430797 10.256653 11.029534 41 H 4.586999 10.725033 8.990042 7.847418 8.914897 42 H 10.885322 4.574227 3.829846 4.517606 6.137535 43 H 10.816960 5.148439 2.784121 4.424752 7.181986 36 37 38 39 40 36 H 0.000000 37 H 5.529373 0.000000 38 H 6.592591 2.209887 0.000000 39 H 8.304803 4.652898 2.449317 0.000000 40 H 6.521679 6.307829 4.943704 4.288407 0.000000 41 H 4.095522 4.776711 4.284276 4.943135 2.476075 42 H 2.678932 7.081436 8.471543 10.381597 8.886858 43 H 3.385866 6.143136 7.773482 9.895091 9.165660 41 42 43 41 H 0.000000 42 H 6.528407 0.000000 43 H 6.793400 1.780319 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3366377 0.0584630 0.0557307 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.4822049424 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.4469589633 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-47478.chk" B after Tr= 0.000060 -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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1761. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 1198 771. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 246. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2811 1300. Error on total polarization charges = 0.00602 SCF Done: E(RPW6B95D3) = -1756.79213802 A.U. after 6 cycles NFock= 6 Conv=0.15D-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 -0.000000559 -0.000000084 -0.000000181 2 9 -0.000000982 0.000001139 0.000000405 3 9 0.000000468 -0.000000108 0.000000037 4 8 -0.000000836 -0.000000042 -0.000000213 5 1 -0.000000900 0.000000234 -0.000000089 6 7 -0.000001321 -0.000000483 -0.000000503 7 7 -0.000000523 -0.000000518 -0.000000399 8 7 -0.000000689 -0.000000556 -0.000000415 9 7 0.000000338 -0.000000068 0.000000082 10 7 0.000002025 0.000000127 0.000000497 11 6 -0.000000939 -0.000000508 -0.000000450 12 6 -0.000001199 -0.000000544 -0.000000591 13 6 -0.000000384 -0.000000595 -0.000000415 14 6 -0.000000330 -0.000000247 -0.000000122 15 6 -0.000000352 0.000000290 0.000000010 16 6 -0.000000724 0.000000498 0.000000136 17 6 -0.000000630 0.000000798 0.000000276 18 6 -0.000000176 0.000000828 0.000000391 19 6 0.000000175 0.000000510 0.000000313 20 6 0.000000093 0.000000180 0.000000112 21 6 0.000000008 -0.000000139 -0.000000051 22 6 -0.000000032 -0.000000060 -0.000000084 23 6 -0.000000279 -0.000000019 -0.000000014 24 6 0.000000224 -0.000000047 -0.000000025 25 6 0.000000634 -0.000000016 0.000000150 26 6 0.000000512 0.000000008 0.000000100 27 6 0.000000910 -0.000000021 0.000000181 28 6 0.000001345 0.000000074 0.000000327 29 6 0.000001439 0.000000082 0.000000304 30 6 0.000001087 0.000000040 0.000000255 31 6 0.000001704 0.000000121 0.000000471 32 1 -0.000000912 -0.000000443 -0.000000427 33 1 -0.000001397 -0.000000546 -0.000000586 34 1 -0.000001031 0.000000537 0.000000049 35 1 -0.000000134 0.000001103 0.000000555 36 1 0.000000383 -0.000000136 -0.000000001 37 1 -0.000000424 -0.000000011 -0.000000108 38 1 0.000000170 -0.000000037 0.000000013 39 1 0.000000804 0.000000019 0.000000192 40 1 0.000001802 0.000000117 0.000000453 41 1 0.000001146 0.000000047 0.000000274 42 1 -0.000000021 -0.000000699 -0.000000369 43 1 -0.000000491 -0.000000825 -0.000000541 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002025 RMS 0.000000593 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 0.000000016 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= 5.00D-12 DEPred=-9.07D-12 R=-5.52D-01 Trust test=-5.52D-01 RLast= 1.41D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 0 -1 1 0 Eigenvalues --- 0.00086 0.00362 0.00560 0.00671 0.01100 Eigenvalues --- 0.01192 0.01481 0.01529 0.01613 0.01839 Eigenvalues --- 0.01851 0.01878 0.01951 0.02080 0.02119 Eigenvalues --- 0.02122 0.02131 0.02182 0.02188 0.02216 Eigenvalues --- 0.02226 0.02229 0.02254 0.02257 0.02260 Eigenvalues --- 0.02304 0.02359 0.02427 0.02507 0.02531 Eigenvalues --- 0.02616 0.03429 0.04271 0.05283 0.05418 Eigenvalues --- 0.05612 0.06206 0.06387 0.07183 0.07461 Eigenvalues --- 0.08123 0.08169 0.09298 0.12721 0.13100 Eigenvalues --- 0.15546 0.15722 0.15839 0.15933 0.15976 Eigenvalues --- 0.16001 0.16003 0.16013 0.16037 0.16129 Eigenvalues --- 0.16214 0.16473 0.19814 0.21596 0.22056 Eigenvalues --- 0.22859 0.23057 0.23308 0.23589 0.23733 Eigenvalues --- 0.23930 0.24298 0.24795 0.24900 0.24933 Eigenvalues --- 0.25104 0.25572 0.25863 0.26239 0.26483 Eigenvalues --- 0.27577 0.30515 0.32807 0.34206 0.34689 Eigenvalues --- 0.34909 0.35423 0.35520 0.35796 0.35864 Eigenvalues --- 0.35884 0.35922 0.35973 0.36062 0.36248 Eigenvalues --- 0.36381 0.36508 0.37012 0.38623 0.39969 Eigenvalues --- 0.40522 0.41141 0.41618 0.42425 0.42987 Eigenvalues --- 0.43879 0.44743 0.45080 0.46099 0.46263 Eigenvalues --- 0.46936 0.47266 0.47516 0.47570 0.49608 Eigenvalues --- 0.49891 0.51472 0.52296 0.52649 0.53842 Eigenvalues --- 0.54088 0.54375 0.54668 0.55941 0.56980 Eigenvalues --- 0.60968 0.67583 1.28738 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 40 39 38 37 36 35 34 33 32 31 RFO step: Lambda=-5.17826073D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.60558127D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003355 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34424 0.00000 0.00000 0.00000 0.00000 3.34424 R2 3.19374 0.00000 0.00000 0.00000 0.00000 3.19374 R3 2.53761 -0.00000 0.00000 -0.00000 -0.00000 2.53761 R4 2.57882 0.00000 0.00000 0.00000 0.00000 2.57882 R5 1.82276 -0.00000 0.00000 0.00000 0.00000 1.82276 R6 2.66387 -0.00000 0.00000 -0.00000 -0.00000 2.66387 R7 2.56532 -0.00000 0.00000 -0.00000 -0.00000 2.56532 R8 2.48643 -0.00000 0.00000 -0.00000 -0.00000 2.48643 R9 2.55376 -0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48837 0.00000 0.00000 0.00000 0.00000 2.48837 R11 2.54294 0.00000 0.00000 0.00000 0.00000 2.54294 R12 2.71707 -0.00000 0.00000 -0.00000 -0.00000 2.71707 R13 2.52435 0.00000 0.00000 0.00000 0.00000 2.52435 R14 2.53347 -0.00000 0.00000 -0.00000 -0.00000 2.53347 R15 2.18966 -0.00000 0.00000 -0.00000 -0.00000 2.18966 R16 2.03527 -0.00000 0.00000 0.00000 0.00000 2.03527 R17 2.03345 0.00000 0.00000 0.00000 0.00000 2.03345 R18 2.91675 -0.00000 0.00000 -0.00000 -0.00000 2.91675 R19 2.04768 -0.00000 0.00000 0.00000 0.00000 2.04768 R20 2.05702 -0.00000 0.00000 0.00000 0.00000 2.05702 R21 2.95420 0.00000 0.00000 0.00000 0.00000 2.95420 R22 2.77511 0.00000 0.00000 -0.00000 -0.00000 2.77511 R23 2.63483 0.00000 0.00000 0.00000 0.00000 2.63483 R24 2.62753 0.00000 0.00000 -0.00000 -0.00000 2.62753 R25 2.61390 -0.00000 0.00000 0.00000 0.00000 2.61390 R26 2.03921 -0.00000 0.00000 -0.00000 -0.00000 2.03921 R27 2.63618 0.00000 0.00000 -0.00000 -0.00000 2.63618 R28 2.59433 0.00000 0.00000 0.00000 0.00000 2.59433 R29 2.04946 -0.00000 0.00000 0.00000 0.00000 2.04946 R30 2.57046 -0.00000 0.00000 0.00000 0.00000 2.57046 R31 2.61316 0.00000 0.00000 -0.00000 -0.00000 2.61316 R32 2.04186 0.00000 0.00000 0.00000 0.00000 2.04186 R33 2.63261 -0.00000 0.00000 -0.00000 -0.00000 2.63261 R34 2.03518 -0.00000 0.00000 0.00000 0.00000 2.03518 R35 2.77465 0.00000 0.00000 -0.00000 -0.00000 2.77465 R36 2.64018 -0.00000 0.00000 -0.00000 -0.00000 2.64018 R37 2.64122 -0.00000 0.00000 -0.00000 -0.00000 2.64122 R38 2.61167 -0.00000 0.00000 0.00000 0.00000 2.61167 R39 2.04217 -0.00000 0.00000 0.00000 0.00000 2.04217 R40 2.64088 0.00000 0.00000 0.00000 0.00000 2.64088 R41 2.04100 0.00000 0.00000 0.00000 0.00000 2.04100 R42 2.64127 0.00000 0.00000 0.00000 0.00000 2.64127 R43 2.69881 0.00000 0.00000 0.00000 0.00000 2.69881 R44 2.61109 0.00000 0.00000 0.00000 0.00000 2.61109 R45 2.04124 0.00000 0.00000 0.00000 0.00000 2.04124 R46 2.04053 -0.00000 0.00000 0.00000 0.00000 2.04053 A1 1.55286 0.00000 0.00000 0.00000 0.00000 1.55286 A2 1.89948 -0.00000 0.00000 0.00000 0.00000 1.89948 A3 1.78828 -0.00000 0.00000 -0.00000 -0.00000 1.78828 A4 1.78391 -0.00000 0.00000 -0.00000 -0.00000 1.78391 A5 1.91521 -0.00000 0.00000 -0.00000 -0.00000 1.91521 A6 2.10281 0.00000 0.00000 0.00000 0.00000 2.10281 A7 2.25650 -0.00000 0.00000 -0.00000 -0.00000 2.25650 A8 1.95894 0.00000 0.00000 -0.00000 -0.00000 1.95894 A9 2.01197 0.00000 0.00000 0.00000 0.00000 2.01197 A10 2.15007 -0.00000 0.00000 0.00000 0.00000 2.15007 A11 2.12112 -0.00000 0.00000 -0.00000 -0.00000 2.12112 A12 1.92524 0.00000 0.00000 0.00000 0.00000 1.92524 A13 2.21875 -0.00000 0.00000 -0.00000 -0.00000 2.21875 A14 2.13919 -0.00000 0.00000 0.00000 0.00000 2.13919 A15 1.93450 -0.00000 0.00000 -0.00000 -0.00000 1.93450 A16 1.87756 0.00000 0.00000 0.00000 0.00000 1.87756 A17 1.91910 0.00000 0.00000 -0.00000 -0.00000 1.91910 A18 1.92570 0.00000 0.00000 -0.00000 -0.00000 1.92570 A19 1.88581 -0.00000 0.00000 -0.00000 -0.00000 1.88581 A20 1.92151 -0.00000 0.00000 0.00000 0.00000 1.92151 A21 1.83263 -0.00000 0.00000 0.00000 0.00000 1.83263 A22 1.94308 0.00000 0.00000 0.00000 0.00000 1.94308 A23 1.95931 0.00000 0.00000 0.00000 0.00000 1.95931 A24 1.91532 0.00000 0.00000 -0.00000 -0.00000 1.91532 A25 1.97051 0.00000 0.00000 0.00000 0.00000 1.97051 A26 1.84494 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 2.01020 A46 1.96628 -0.00000 0.00000 0.00000 0.00000 1.96628 A47 2.19193 0.00000 0.00000 -0.00000 -0.00000 2.19193 A48 2.12377 0.00000 0.00000 -0.00000 -0.00000 2.12377 A49 1.94758 -0.00000 0.00000 -0.00000 -0.00000 1.94758 A50 2.10236 0.00000 0.00000 0.00000 0.00000 2.10236 A51 2.23321 -0.00000 0.00000 -0.00000 -0.00000 2.23321 A52 1.99908 0.00000 0.00000 0.00000 0.00000 1.99908 A53 2.09328 0.00000 0.00000 0.00000 0.00000 2.09328 A54 2.19076 -0.00000 0.00000 -0.00000 -0.00000 2.19076 A55 2.12246 0.00000 0.00000 -0.00000 -0.00000 2.12246 A56 2.08037 -0.00000 0.00000 0.00000 0.00000 2.08037 A57 2.08036 0.00000 0.00000 0.00000 0.00000 2.08036 A58 2.10554 0.00000 0.00000 -0.00000 -0.00000 2.10554 A59 2.10442 -0.00000 0.00000 -0.00000 -0.00000 2.10442 A60 2.07321 -0.00000 0.00000 0.00000 0.00000 2.07321 A61 2.08986 -0.00000 0.00000 -0.00000 -0.00000 2.08986 A62 2.10170 0.00000 0.00000 0.00000 0.00000 2.10170 A63 2.09162 -0.00000 0.00000 -0.00000 -0.00000 2.09162 A64 2.09527 -0.00000 0.00000 0.00000 0.00000 2.09527 A65 2.09238 0.00000 0.00000 -0.00000 -0.00000 2.09238 A66 2.09554 0.00000 0.00000 -0.00000 -0.00000 2.09554 A67 2.09022 0.00000 0.00000 -0.00000 -0.00000 2.09022 A68 2.09117 -0.00000 0.00000 -0.00000 -0.00000 2.09117 A69 2.10179 0.00000 0.00000 0.00000 0.00000 2.10179 A70 2.10512 0.00000 0.00000 -0.00000 -0.00000 2.10512 A71 2.07568 -0.00000 0.00000 0.00000 0.00000 2.07568 A72 2.10239 0.00000 0.00000 0.00000 0.00000 2.10239 A73 3.14039 -0.00000 0.00000 -0.00000 -0.00000 3.14039 A74 3.14133 0.00000 0.00000 -0.00000 -0.00000 3.14133 D1 -0.00331 -0.00000 0.00000 -0.00000 -0.00000 -0.00331 D2 3.08612 -0.00000 0.00000 -0.00000 -0.00000 3.08612 D3 -0.00231 0.00000 0.00000 -0.00000 -0.00000 -0.00231 D4 3.13036 0.00000 0.00000 -0.00001 -0.00001 3.13036 D5 -2.86312 0.00000 0.00000 0.00000 0.00000 -2.86312 D6 -0.79163 0.00000 0.00000 0.00000 0.00000 -0.79163 D7 1.27285 0.00000 0.00000 0.00000 0.00000 1.27285 D8 0.00408 0.00000 0.00000 0.00000 0.00000 0.00408 D9 3.13865 0.00000 0.00000 -0.00000 -0.00000 3.13865 D10 -0.01312 -0.00000 0.00000 -0.00000 -0.00000 -0.01312 D11 3.13016 -0.00000 0.00000 -0.00000 -0.00000 3.13016 D12 -0.01427 -0.00000 0.00000 -0.00000 -0.00000 -0.01427 D13 -3.02741 0.00000 0.00000 0.00000 0.00000 -3.02741 D14 0.00631 -0.00000 0.00000 -0.00000 -0.00000 0.00631 D15 -3.12838 0.00000 0.00000 0.00000 0.00000 -3.12838 D16 0.01816 0.00000 0.00000 0.00000 0.00000 0.01816 D17 -3.12503 0.00000 0.00000 -0.00000 -0.00000 -3.12503 D18 3.01664 0.00000 0.00000 -0.00000 -0.00000 3.01664 D19 -0.12655 -0.00000 0.00000 -0.00000 -0.00000 -0.12655 D20 1.74106 0.00000 0.00000 0.00000 0.00000 1.74106 D21 -0.36561 0.00000 0.00000 0.00000 0.00000 -0.36561 D22 -2.45820 -0.00000 0.00000 -0.00000 -0.00000 -2.45820 D23 -1.24411 0.00000 0.00000 0.00000 0.00000 -1.24411 D24 2.93240 0.00000 0.00000 0.00000 0.00000 2.93240 D25 0.83981 -0.00000 0.00000 0.00000 0.00000 0.83981 D26 0.00822 0.00000 0.00000 0.00000 0.00000 0.00822 D27 -3.08352 0.00000 0.00000 0.00000 0.00000 -3.08352 D28 -0.01022 -0.00000 0.00000 -0.00000 -0.00000 -0.01022 D29 -3.14069 -0.00000 0.00000 0.00000 0.00000 -3.14069 D30 1.21083 -0.00000 0.00000 -0.00000 -0.00000 1.21083 D31 -0.87924 -0.00000 0.00000 -0.00000 -0.00000 -0.87924 D32 -2.93236 -0.00000 0.00000 0.00000 0.00000 -2.93236 D33 -2.99446 -0.00000 0.00000 -0.00000 -0.00000 -2.99446 D34 1.19865 -0.00000 0.00000 -0.00000 -0.00000 1.19865 D35 -0.85447 0.00000 0.00000 0.00000 0.00000 -0.85447 D36 -0.89297 0.00000 0.00000 -0.00000 -0.00000 -0.89297 D37 -2.98304 -0.00000 0.00000 -0.00000 -0.00000 -2.98304 D38 1.24702 0.00000 0.00000 0.00000 0.00000 1.24702 D39 -0.07081 0.00000 0.00000 0.00000 0.00000 -0.07081 D40 -3.11477 0.00000 0.00000 0.00000 0.00000 -3.11477 D41 1.95042 -0.00000 0.00000 0.00000 0.00000 1.95042 D42 -1.09354 -0.00000 0.00000 0.00000 0.00000 -1.09354 D43 -2.20289 0.00000 0.00000 0.00000 0.00000 -2.20289 D44 1.03634 0.00000 0.00000 0.00000 0.00000 1.03634 D45 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0.00006 0.09298 D82 -3.04883 0.00000 0.00000 0.00006 0.00006 -3.04877 D83 -3.13844 -0.00000 0.00000 0.00000 0.00000 -3.13844 D84 0.01037 0.00000 0.00000 0.00001 0.00001 0.01037 D85 0.00330 -0.00000 0.00000 0.00000 0.00000 0.00331 D86 -3.13107 0.00000 0.00000 0.00001 0.00001 -3.13107 D87 3.13867 -0.00000 0.00000 -0.00000 -0.00000 3.13867 D88 -0.00176 0.00000 0.00000 -0.00000 -0.00000 -0.00176 D89 -0.00307 -0.00000 0.00000 -0.00000 -0.00000 -0.00307 D90 3.13969 0.00000 0.00000 -0.00000 -0.00000 3.13968 D91 -0.00119 0.00000 0.00000 -0.00000 -0.00000 -0.00119 D92 -3.14033 0.00000 0.00000 0.00000 0.00000 -3.14033 D93 3.13331 0.00000 0.00000 -0.00000 -0.00000 3.13330 D94 -0.00582 -0.00000 0.00000 -0.00000 -0.00000 -0.00583 D95 -0.00119 -0.00000 0.00000 -0.00000 -0.00000 -0.00119 D96 3.14154 -0.00000 0.00000 -0.00000 -0.00000 3.14154 D97 3.13796 -0.00000 0.00000 -0.00000 -0.00000 3.13796 D98 -0.00250 -0.00000 0.00000 -0.00000 -0.00000 -0.00250 D99 0.00142 -0.00000 0.00000 0.00000 0.00000 0.00142 D100 -3.14100 -0.00000 0.00000 0.00000 0.00000 -3.14100 D101 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D102 -0.00054 -0.00000 0.00000 -0.00000 -0.00000 -0.00054 D103 0.00073 0.00000 0.00000 0.00000 0.00000 0.00073 D104 3.14114 -0.00000 0.00000 0.00000 0.00000 3.14114 D105 -3.14003 0.00000 0.00000 0.00000 0.00000 -3.14003 D106 0.00038 -0.00000 0.00000 0.00000 0.00000 0.00038 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 0.000034 0.000004 NO Predicted change in Energy=-6.197428D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230415 5.330083 7.763596 2 9 0 -0.203580 7.355441 1.467816 3 9 0 3.054941 10.102379 4.835542 4 8 0 2.795740 5.892481 5.092400 5 1 0 1.848579 5.713664 5.056488 6 7 0 4.825372 6.250007 1.486282 7 7 0 4.794781 8.246441 2.543003 8 7 0 4.713262 7.233237 3.433530 9 7 0 1.924307 7.702738 8.770838 10 7 0 -0.168175 9.200034 15.905342 11 6 0 4.864257 7.603934 1.395708 12 6 0 4.719666 6.055148 2.783237 13 6 0 4.478086 7.503264 4.826039 14 6 0 2.992692 7.285279 5.184378 15 6 0 2.086296 8.055942 4.170265 16 6 0 1.291248 7.347098 3.270550 17 6 0 0.557316 8.048041 2.330702 18 6 0 0.529606 9.442651 2.312421 19 6 0 1.357725 10.111260 3.179560 20 6 0 2.141006 9.441475 4.067298 21 6 0 2.641613 7.810410 6.510102 22 6 0 2.259316 7.094468 7.629692 23 6 0 1.765542 5.490817 9.380486 24 6 0 1.654978 6.829082 9.751419 25 6 0 1.266451 7.316553 11.080808 26 6 0 1.070481 6.442319 12.152848 27 6 0 0.701259 6.922707 13.394992 28 6 0 0.523252 8.296111 13.582259 29 6 0 0.719692 9.179044 12.516706 30 6 0 1.088486 8.688656 11.278691 31 6 0 0.141666 8.795877 14.864534 32 1 0 4.952242 8.129950 0.460009 33 1 0 4.647778 5.110990 3.294407 34 1 0 1.281008 6.268627 3.235135 35 1 0 -0.185313 9.941273 1.667082 36 1 0 2.660968 8.883476 6.635187 37 1 0 1.585617 4.618595 9.986063 38 1 0 1.211449 5.378270 12.027270 39 1 0 0.551846 6.243779 14.221575 40 1 0 0.581591 10.239928 12.665830 41 1 0 1.242814 9.360573 10.447618 42 1 0 4.763427 8.531815 5.012635 43 1 0 5.075298 6.832088 5.440655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.047215 0.000000 3 F 5.659342 5.431870 0.000000 4 O 2.787682 4.926842 4.225684 0.000000 5 H 2.760682 4.448073 4.556858 0.964561 0.000000 6 N 6.854541 5.149047 5.403030 4.153470 4.679245 7 N 6.506589 5.189752 3.424512 4.004587 4.627383 8 N 5.341909 5.296631 3.598283 2.868164 3.626224 9 N 2.595714 7.614634 4.745858 4.191340 4.214089 10 N 9.328333 14.554928 11.564739 11.689501 11.572369 11 C 7.256550 5.074438 4.620423 4.568737 5.105756 12 C 5.614808 5.259224 4.833564 3.010015 3.677965 13 C 4.289986 5.763464 2.963247 2.344325 3.189057 14 C 3.325090 4.902439 2.839298 1.409658 1.948159 15 C 4.512549 3.610743 2.359825 2.456462 2.515585 16 C 5.013766 2.341886 3.626484 2.774625 2.483607 17 C 6.301023 1.342844 4.090558 4.157397 3.813999 18 C 7.037135 2.367988 3.630247 5.046518 4.814036 19 C 6.680915 3.600317 2.371265 4.850251 4.806521 20 C 5.529390 4.075037 1.364651 3.751648 3.867892 21 C 2.809333 5.807475 2.868469 2.389997 2.671749 22 C 1.769695 6.640985 4.181845 2.858387 2.949018 23 C 1.690052 8.364485 6.601938 4.428355 4.330533 24 C 2.555302 8.505844 6.069615 4.887231 4.829495 25 C 3.984870 9.724820 7.068443 6.342534 6.261035 26 C 4.674190 10.799395 8.418854 7.288949 7.175981 27 C 6.048752 11.969274 9.429440 8.624457 8.503457 28 C 6.750450 12.172628 9.283164 9.111496 9.006348 29 C 6.299908 11.236366 8.081226 8.380441 8.302897 30 C 4.993987 9.984997 6.883294 7.000250 6.938597 31 C 8.173000 13.478357 10.524961 10.534155 10.421677 32 H 8.281907 5.310183 5.160961 5.578155 6.049693 33 H 5.085793 5.648864 5.461336 2.696952 3.362092 34 H 4.721143 2.551192 4.517277 2.425970 1.986818 35 H 8.016626 2.593563 4.534792 6.083765 5.787700 36 H 3.753036 6.102643 2.208996 3.368145 3.633177 37 H 2.421021 9.124258 7.665421 5.199532 5.056584 38 H 4.384009 10.835755 8.799809 7.132098 7.007869 39 H 6.734829 12.824384 10.452364 9.407460 9.271535 40 H 7.131417 11.590181 8.212783 9.008862 8.943960 41 H 4.942082 9.313938 5.943861 6.566399 6.536909 42 H 4.922908 6.214560 2.327437 3.293059 4.054656 43 H 3.968051 6.627511 3.891377 2.490086 3.436593 6 7 8 9 10 6 N 0.000000 7 N 2.259058 0.000000 8 N 2.184281 1.351394 0.000000 9 N 7.974419 6.879038 6.040328 0.000000 10 N 15.541797 14.286090 13.536721 7.584295 0.000000 11 C 1.357510 1.316787 2.076760 7.940126 15.440285 12 C 1.315764 2.205701 1.345666 6.810283 14.351688 13 C 3.584025 2.421747 1.437812 4.703511 12.133331 14 C 4.255163 3.338894 2.455308 3.765424 11.340038 15 C 4.238832 3.165464 2.849662 4.616954 12.004317 16 C 4.108194 3.689564 3.427785 5.548010 12.853065 17 C 4.707682 4.247417 4.376303 6.592667 13.642738 18 C 5.415633 4.435742 4.862239 6.832543 13.612982 19 C 5.459033 3.961832 4.427996 6.114277 12.849289 20 C 4.904379 3.285438 3.448837 5.019308 12.063578 21 C 5.695825 4.534769 3.753685 2.374247 9.904368 22 C 6.711128 5.799140 4.863012 1.335828 8.877641 23 C 8.500434 7.970002 6.862315 2.299885 7.750568 24 C 8.871258 7.989276 7.030801 1.340654 6.842227 25 C 10.288750 9.284822 8.388582 2.432668 5.374177 26 C 11.309811 10.463001 9.482717 3.708864 4.818763 27 C 12.620547 11.673682 10.743525 4.846349 3.499141 28 C 13.000286 11.836959 11.030983 5.046268 2.586864 29 C 12.128731 10.814381 10.111323 4.202630 3.503085 30 C 10.761161 9.499706 8.763777 2.821339 4.821474 31 C 14.401256 13.182317 12.410044 6.442507 1.158718 32 H 2.145581 2.092183 3.114969 8.855551 16.307117 33 H 2.144345 3.227579 2.127810 6.642721 14.104941 34 H 3.952385 4.091136 3.570742 5.754521 13.085390 35 H 6.226163 5.333014 5.869399 7.741117 14.257552 36 H 6.175032 4.658856 4.145576 2.549081 9.697424 37 H 9.241418 8.880267 7.717138 3.332180 7.687863 38 H 11.177334 10.536507 9.463401 4.063948 5.616822 39 H 13.433195 12.585793 11.605099 5.807129 3.477492 40 H 12.606008 11.144352 10.552074 4.838511 3.483958 41 H 10.139816 8.737316 8.109685 2.454473 5.639452 42 H 4.200672 2.486263 2.045090 4.782474 11.975737 43 H 4.004790 3.236583 2.078591 4.666572 11.941979 11 12 13 14 15 11 C 0.000000 12 C 2.084437 0.000000 13 C 3.453467 2.515639 0.000000 14 C 4.237725 3.203301 1.543477 0.000000 15 C 3.952156 3.586316 2.540896 1.563297 0.000000 16 C 4.043190 3.696033 3.549630 2.561537 1.394291 17 C 4.429581 4.636978 4.679309 3.828358 2.392036 18 C 4.796920 5.408645 5.066556 4.355362 2.792459 19 C 4.665252 5.283159 4.387390 3.831263 2.395129 20 C 4.234388 4.445842 3.129584 2.573405 1.390431 21 C 5.580305 4.613976 2.510585 1.468524 2.417333 22 C 6.775532 5.533682 3.598684 2.560042 3.594719 23 C 8.821790 7.250450 5.670170 4.725814 5.816284 24 C 8.984307 7.651592 5.716977 4.780739 5.730664 25 C 10.335761 9.075546 7.033605 6.144004 6.998175 26 C 11.465520 10.062608 8.149816 7.277710 8.207149 27 C 12.719176 11.380229 9.382347 8.532076 9.396709 28 C 12.955133 11.800453 9.640576 8.811602 9.543921 29 C 11.972259 10.977201 8.722392 7.906700 8.531825 30 C 10.635150 9.606954 7.384528 6.537287 7.205947 31 C 14.322460 13.207098 11.011211 10.203709 10.894792 32 H 1.077018 3.123504 4.436190 5.183914 4.688829 33 H 3.141129 1.076057 2.845640 3.322474 4.000132 34 H 4.243372 3.474788 3.778440 2.786214 2.171969 35 H 5.570903 6.356618 6.137605 5.433727 3.870479 36 H 5.826135 5.203383 2.912030 2.183831 2.662875 37 H 9.667261 7.985403 6.581303 5.669855 6.774183 38 H 11.459786 9.910495 8.188055 7.323571 8.346725 39 H 13.599624 12.175463 10.260495 9.418778 10.327986 40 H 12.341205 11.502248 9.172477 8.397350 8.899920 41 H 9.906447 9.041962 6.746757 5.922045 6.466737 42 H 3.735410 3.332568 1.083584 2.172291 2.846590 43 H 4.123334 2.791412 1.088527 2.146697 3.470712 16 17 18 19 20 16 C 0.000000 17 C 1.383217 0.000000 18 C 2.426819 1.395005 0.000000 19 C 2.766457 2.370251 1.372861 0.000000 20 C 2.396520 2.732306 2.382478 1.360228 0.000000 21 C 3.540176 4.676339 4.974466 4.246738 2.979643 22 C 4.472483 5.646716 6.064588 5.451383 4.267680 23 C 6.403285 7.595964 8.191586 7.743790 6.631639 24 C 6.511706 7.599854 7.964666 7.351897 6.274556 25 C 7.810358 8.809218 9.052505 8.381434 7.380343 26 C 8.930991 9.965754 10.301871 9.698636 8.690057 27 C 10.150494 11.122303 11.366748 10.721607 9.768467 28 C 10.383728 11.254344 11.328012 10.592793 9.719232 29 C 9.443204 10.249888 10.209459 9.405232 8.572135 30 C 8.122266 8.986603 9.015256 8.227527 7.326576 31 C 11.740569 12.563000 12.574751 11.821491 10.999748 32 H 4.681332 4.777193 4.971350 4.923627 4.757697 33 H 4.033242 5.127073 6.056973 5.986680 5.063039 34 H 1.079101 2.123215 3.389754 3.843800 3.391025 35 H 3.388375 2.139210 1.084526 2.167361 3.379733 36 H 3.944284 4.863322 4.851978 3.891947 2.678764 37 H 7.254620 8.451217 9.125320 8.749274 7.655091 38 H 8.975679 10.078641 10.552839 10.035166 8.985259 39 H 11.031273 12.026980 12.331311 11.727444 10.763830 40 H 9.856134 10.565029 10.384192 9.518837 8.775196 41 H 7.454309 8.250877 8.166813 7.307626 6.443739 42 H 4.061335 5.011804 5.103530 4.177753 2.932276 43 H 4.392451 5.618053 6.104441 5.448474 4.159938 21 22 23 24 25 21 C 0.000000 22 C 1.382826 0.000000 23 C 3.793036 2.425034 0.000000 24 C 3.527406 2.222022 1.393115 0.000000 25 C 4.798575 3.597958 2.544307 1.468283 0.000000 26 C 6.015041 4.722030 3.012384 2.501616 1.397126 27 C 7.207961 5.974590 4.393093 3.767488 2.414540 28 C 7.398565 6.315926 5.202678 4.255386 2.787317 29 C 6.453389 5.531618 4.953049 3.747518 2.414461 30 C 5.091459 4.150599 3.779915 2.472142 1.397675 31 C 8.775957 7.728012 6.605692 5.683514 4.215462 32 H 6.484191 7.728417 9.833361 9.944572 11.271559 33 H 4.653199 5.332320 6.744769 7.321318 8.770742 34 H 3.867008 4.577251 6.213300 6.551024 7.915361 35 H 5.998911 7.045086 9.116414 8.856010 9.880031 36 H 1.080505 2.085884 4.455175 3.865676 4.915635 37 H 4.835817 3.483720 1.076972 2.223988 2.929047 38 H 6.196759 4.835499 2.706502 2.735155 2.157721 39 H 8.141761 6.862364 5.047390 4.641311 3.394985 40 H 6.931035 6.170200 5.894852 4.613006 3.395210 41 H 4.456868 3.756223 4.048089 2.657633 2.139977 42 H 2.695353 3.896861 6.108445 5.917586 7.108335 43 H 2.832605 3.576378 5.317496 5.502843 6.823001 26 27 28 29 30 26 C 0.000000 27 C 1.382035 0.000000 28 C 2.404001 1.397495 0.000000 29 C 2.783004 2.421319 1.397700 0.000000 30 C 2.410499 2.783389 2.404165 1.381727 0.000000 31 C 3.708796 2.445703 1.428146 2.448107 3.710288 32 H 12.435379 13.669019 13.850524 12.821038 11.501506 33 H 9.645801 10.994506 11.532416 10.818027 9.445477 34 H 8.921889 10.197383 10.571086 9.743364 8.401928 35 H 11.125242 12.142555 12.049070 10.913953 9.776228 36 H 6.239670 7.306165 7.292232 6.200659 4.906402 37 H 2.878592 4.208541 5.252178 5.286935 4.299236 38 H 1.080668 2.125146 3.377189 3.863582 3.396197 39 H 2.141969 1.080049 2.149792 3.398608 3.863415 40 H 3.863159 3.398522 2.149807 1.080178 2.141855 41 H 3.384334 3.863093 3.387746 2.141900 1.079801 42 H 8.305810 9.452743 9.564157 8.548788 7.265896 43 H 7.825855 9.078100 9.441939 8.634234 7.309184 31 32 33 34 35 31 C 0.000000 32 H 15.201166 0.000000 33 H 12.951883 4.152184 0.000000 34 H 11.955250 4.964253 3.560727 0.000000 35 H 13.251098 5.579641 7.024144 4.254083 0.000000 36 H 8.606783 6.629522 5.416629 4.505782 5.822570 37 H 6.582868 10.696237 7.375469 6.956323 10.033571 38 H 4.568867 12.464622 9.388434 8.837376 11.406378 39 H 2.663615 14.570581 11.724456 11.010638 13.108400 40 H 2.667043 13.135322 11.430812 10.256628 11.029497 41 H 4.586999 10.725046 8.990059 7.847387 8.914851 42 H 10.885326 4.574227 3.829846 4.517606 6.137535 43 H 10.816963 5.148439 2.784121 4.424753 7.181986 36 37 38 39 40 36 H 0.000000 37 H 5.529373 0.000000 38 H 6.592582 2.209894 0.000000 39 H 8.304798 4.652898 2.449318 0.000000 40 H 6.521689 6.307821 4.943704 4.288407 0.000000 41 H 4.095536 4.776704 4.284276 4.943136 2.476075 42 H 2.678931 7.081438 8.471511 10.381575 8.886889 43 H 3.385865 6.143140 7.773442 9.895063 9.165693 41 42 43 41 H 0.000000 42 H 6.528445 0.000000 43 H 6.793441 1.780319 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3366378 0.0584630 0.0557306 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.4821981625 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.4469521833 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-47478.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= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 373. Iteration 1 A*A^-1 deviation from orthogonality is 2.02D-15 for 1198 771. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 373. Iteration 1 A^-1*A deviation from orthogonality is 1.83D-15 for 2540 1757. Error on total polarization charges = 0.00602 SCF Done: E(RPW6B95D3) = -1756.79213802 A.U. after 5 cycles NFock= 5 Conv=0.43D-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 -0.000000586 -0.000000097 -0.000000138 2 9 -0.000000981 0.000001116 0.000000380 3 9 0.000000435 -0.000000165 0.000000015 4 8 -0.000000883 -0.000000123 -0.000000212 5 1 -0.000000876 0.000000228 -0.000000072 6 7 -0.000001362 -0.000000477 -0.000000537 7 7 -0.000000540 -0.000000533 -0.000000412 8 7 -0.000000707 -0.000000590 -0.000000455 9 7 0.000000339 -0.000000064 0.000000050 10 7 0.000002024 0.000000133 0.000000509 11 6 -0.000000892 -0.000000466 -0.000000465 12 6 -0.000001164 -0.000000544 -0.000000530 13 6 -0.000000385 -0.000000591 -0.000000390 14 6 -0.000000367 -0.000000109 -0.000000191 15 6 -0.000000288 0.000000174 0.000000091 16 6 -0.000000683 0.000000531 0.000000115 17 6 -0.000000651 0.000000781 0.000000289 18 6 -0.000000197 0.000000835 0.000000398 19 6 0.000000195 0.000000560 0.000000322 20 6 0.000000125 0.000000222 0.000000141 21 6 -0.000000012 -0.000000110 -0.000000074 22 6 -0.000000056 -0.000000078 -0.000000016 23 6 -0.000000226 -0.000000010 -0.000000099 24 6 0.000000247 -0.000000049 0.000000052 25 6 0.000000606 -0.000000003 0.000000118 26 6 0.000000525 -0.000000009 0.000000076 27 6 0.000000868 -0.000000006 0.000000202 28 6 0.000001352 0.000000061 0.000000305 29 6 0.000001464 0.000000106 0.000000334 30 6 0.000001091 0.000000029 0.000000257 31 6 0.000001716 0.000000107 0.000000439 32 1 -0.000000915 -0.000000448 -0.000000430 33 1 -0.000001392 -0.000000533 -0.000000583 34 1 -0.000001041 0.000000522 0.000000062 35 1 -0.000000142 0.000001103 0.000000551 36 1 0.000000363 -0.000000129 0.000000003 37 1 -0.000000418 -0.000000009 -0.000000125 38 1 0.000000144 -0.000000031 0.000000019 39 1 0.000000799 0.000000017 0.000000178 40 1 0.000001814 0.000000111 0.000000449 41 1 0.000001163 0.000000055 0.000000287 42 1 -0.000000017 -0.000000696 -0.000000375 43 1 -0.000000489 -0.000000820 -0.000000537 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002024 RMS 0.000000593 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 0.000000013 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= 2.18D-11 DEPred=-6.20D-12 R=-3.52D+00 Trust test=-3.52D+00 RLast= 1.16D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 0 -1 1 ITU= 0 Eigenvalues --- 0.00082 0.00370 0.00556 0.00672 0.01105 Eigenvalues --- 0.01195 0.01482 0.01528 0.01613 0.01840 Eigenvalues --- 0.01845 0.01878 0.01952 0.02080 0.02117 Eigenvalues --- 0.02121 0.02124 0.02182 0.02188 0.02216 Eigenvalues --- 0.02226 0.02229 0.02254 0.02256 0.02260 Eigenvalues --- 0.02304 0.02360 0.02427 0.02507 0.02531 Eigenvalues --- 0.02615 0.03427 0.04274 0.05292 0.05419 Eigenvalues --- 0.05612 0.06219 0.06389 0.07201 0.07465 Eigenvalues --- 0.08124 0.08172 0.09301 0.12721 0.13099 Eigenvalues --- 0.15555 0.15724 0.15843 0.15931 0.15977 Eigenvalues --- 0.16001 0.16004 0.16013 0.16039 0.16128 Eigenvalues --- 0.16215 0.16477 0.19817 0.21637 0.22057 Eigenvalues --- 0.22860 0.23059 0.23307 0.23587 0.23729 Eigenvalues --- 0.23929 0.24294 0.24794 0.24902 0.24934 Eigenvalues --- 0.25104 0.25583 0.25862 0.26241 0.26482 Eigenvalues --- 0.27579 0.30557 0.32816 0.34189 0.34686 Eigenvalues --- 0.34907 0.35422 0.35520 0.35798 0.35864 Eigenvalues --- 0.35884 0.35924 0.35973 0.36062 0.36248 Eigenvalues --- 0.36385 0.36507 0.37000 0.38639 0.39935 Eigenvalues --- 0.40562 0.41131 0.41628 0.42418 0.42988 Eigenvalues --- 0.43877 0.44756 0.45082 0.46103 0.46264 Eigenvalues --- 0.46925 0.47266 0.47517 0.47582 0.49612 Eigenvalues --- 0.49873 0.51469 0.52295 0.52643 0.53855 Eigenvalues --- 0.54090 0.54387 0.54652 0.55941 0.56983 Eigenvalues --- 0.60966 0.67542 1.28737 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 41 40 39 38 37 36 35 34 33 32 RFO step: Lambda=-3.51476929D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.18476137D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003186 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34424 0.00000 0.00000 -0.00000 -0.00000 3.34424 R2 3.19374 -0.00000 0.00000 -0.00000 -0.00000 3.19374 R3 2.53761 -0.00000 0.00000 0.00000 0.00000 2.53761 R4 2.57882 -0.00000 0.00000 -0.00000 -0.00000 2.57882 R5 1.82276 -0.00000 0.00000 -0.00000 -0.00000 1.82276 R6 2.66387 0.00000 0.00000 0.00000 0.00000 2.66387 R7 2.56532 0.00000 0.00000 0.00000 0.00000 2.56532 R8 2.48643 0.00000 0.00000 0.00000 0.00000 2.48643 R9 2.55376 0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48837 -0.00000 0.00000 -0.00000 -0.00000 2.48837 R11 2.54294 -0.00000 0.00000 -0.00000 -0.00000 2.54294 R12 2.71707 0.00000 0.00000 0.00000 0.00000 2.71707 R13 2.52435 -0.00000 0.00000 -0.00000 -0.00000 2.52435 R14 2.53347 -0.00000 0.00000 0.00000 0.00000 2.53347 R15 2.18966 0.00000 0.00000 0.00000 0.00000 2.18966 R16 2.03527 -0.00000 0.00000 -0.00000 -0.00000 2.03527 R17 2.03345 -0.00000 0.00000 -0.00000 -0.00000 2.03345 R18 2.91675 -0.00000 0.00000 0.00000 0.00000 2.91675 R19 2.04768 0.00000 0.00000 -0.00000 -0.00000 2.04768 R20 2.05702 -0.00000 0.00000 -0.00000 -0.00000 2.05702 R21 2.95420 -0.00000 0.00000 -0.00000 -0.00000 2.95420 R22 2.77511 0.00000 0.00000 0.00000 0.00000 2.77511 R23 2.63483 0.00000 0.00000 0.00000 0.00000 2.63483 R24 2.62753 0.00000 0.00000 0.00000 0.00000 2.62753 R25 2.61390 0.00000 0.00000 0.00000 0.00000 2.61390 R26 2.03921 0.00000 0.00000 0.00000 0.00000 2.03921 R27 2.63618 0.00000 0.00000 0.00000 0.00000 2.63618 R28 2.59433 0.00000 0.00000 0.00000 0.00000 2.59433 R29 2.04946 0.00000 0.00000 0.00000 0.00000 2.04946 R30 2.57046 0.00000 0.00000 -0.00000 -0.00000 2.57046 R31 2.61316 0.00000 0.00000 0.00000 0.00000 2.61316 R32 2.04186 0.00000 0.00000 0.00000 0.00000 2.04186 R33 2.63261 -0.00000 0.00000 0.00000 0.00000 2.63261 R34 2.03518 -0.00000 0.00000 -0.00000 -0.00000 2.03518 R35 2.77465 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A8 1.95894 -0.00000 0.00000 0.00000 0.00000 1.95894 A9 2.01197 -0.00000 0.00000 -0.00000 -0.00000 2.01197 A10 2.15007 0.00000 0.00000 -0.00000 -0.00000 2.15007 A11 2.12112 0.00000 0.00000 0.00000 0.00000 2.12112 A12 1.92524 -0.00000 0.00000 -0.00000 -0.00000 1.92524 A13 2.21875 0.00000 0.00000 0.00000 0.00000 2.21875 A14 2.13919 -0.00000 0.00000 -0.00000 -0.00000 2.13919 A15 1.93450 0.00000 0.00000 0.00000 0.00000 1.93450 A16 1.87756 -0.00000 0.00000 -0.00000 -0.00000 1.87756 A17 1.91910 0.00000 0.00000 0.00000 0.00000 1.91910 A18 1.92570 -0.00000 0.00000 0.00000 0.00000 1.92570 A19 1.88581 -0.00000 0.00000 0.00000 0.00000 1.88581 A20 1.92151 -0.00000 0.00000 -0.00000 -0.00000 1.92151 A21 1.83263 0.00000 0.00000 -0.00000 -0.00000 1.83263 A22 1.94308 0.00000 0.00000 0.00000 0.00000 1.94308 A23 1.95931 -0.00000 0.00000 -0.00000 -0.00000 1.95931 A24 1.91532 0.00000 0.00000 0.00000 0.00000 1.91532 A25 1.97051 0.00000 0.00000 -0.00000 -0.00000 1.97051 A26 1.84494 -0.00000 0.00000 0.00000 0.00000 1.84494 A27 2.09276 0.00000 0.00000 0.00000 0.00000 2.09276 A28 2.11351 -0.00000 0.00000 -0.00000 -0.00000 2.11351 A29 2.07288 0.00000 0.00000 -0.00000 -0.00000 2.07288 A30 2.07531 0.00000 0.00000 0.00000 0.00000 2.07531 A31 2.13493 -0.00000 0.00000 -0.00000 -0.00000 2.13493 A32 2.07045 -0.00000 0.00000 0.00000 0.00000 2.07045 A33 2.06678 -0.00000 0.00000 -0.00000 -0.00000 2.06678 A34 2.08972 0.00000 0.00000 0.00000 0.00000 2.08972 A35 2.12474 -0.00000 0.00000 -0.00000 -0.00000 2.12474 A36 2.05626 0.00000 0.00000 0.00000 0.00000 2.05626 A37 2.07205 -0.00000 0.00000 -0.00000 -0.00000 2.07205 A38 2.15264 -0.00000 0.00000 0.00000 0.00000 2.15264 A39 2.11738 -0.00000 0.00000 -0.00000 -0.00000 2.11738 A40 2.05698 -0.00000 0.00000 -0.00000 -0.00000 2.05698 A41 2.11133 0.00000 0.00000 -0.00000 -0.00000 2.11133 A42 2.11337 0.00000 0.00000 0.00000 0.00000 2.11337 A43 2.22921 -0.00000 0.00000 -0.00000 -0.00000 2.22921 A44 2.04357 0.00000 0.00000 0.00000 0.00000 2.04357 A45 2.01020 0.00000 0.00000 -0.00000 -0.00000 2.01020 A46 1.96628 0.00000 0.00000 -0.00000 -0.00000 1.96628 A47 2.19193 -0.00000 0.00000 0.00000 0.00000 2.19193 A48 2.12377 0.00000 0.00000 0.00000 0.00000 2.12377 A49 1.94758 0.00000 0.00000 0.00000 0.00000 1.94758 A50 2.10236 -0.00000 0.00000 -0.00000 -0.00000 2.10236 A51 2.23321 -0.00000 0.00000 0.00000 0.00000 2.23321 A52 1.99908 -0.00000 0.00000 -0.00000 -0.00000 1.99908 A53 2.09328 -0.00000 0.00000 -0.00000 -0.00000 2.09328 A54 2.19076 0.00000 0.00000 0.00000 0.00000 2.19076 A55 2.12246 -0.00000 0.00000 0.00000 0.00000 2.12246 A56 2.08037 -0.00000 0.00000 -0.00000 -0.00000 2.08037 A57 2.08036 0.00000 0.00000 -0.00000 -0.00000 2.08036 A58 2.10554 0.00000 0.00000 0.00000 0.00000 2.10554 A59 2.10442 0.00000 0.00000 0.00000 0.00000 2.10442 A60 2.07321 -0.00000 0.00000 -0.00000 -0.00000 2.07321 A61 2.08986 -0.00000 0.00000 0.00000 0.00000 2.08986 A62 2.10170 0.00000 0.00000 -0.00000 -0.00000 2.10170 A63 2.09162 0.00000 0.00000 0.00000 0.00000 2.09162 A64 2.09527 0.00000 0.00000 -0.00000 -0.00000 2.09527 A65 2.09238 -0.00000 0.00000 0.00000 0.00000 2.09238 A66 2.09554 -0.00000 0.00000 0.00000 0.00000 2.09554 A67 2.09022 -0.00000 0.00000 -0.00000 -0.00000 2.09022 A68 2.09117 0.00000 0.00000 0.00000 0.00000 2.09117 A69 2.10179 0.00000 0.00000 -0.00000 -0.00000 2.10179 A70 2.10512 0.00000 0.00000 0.00000 0.00000 2.10512 A71 2.07568 0.00000 0.00000 -0.00000 -0.00000 2.07568 A72 2.10239 -0.00000 0.00000 -0.00000 -0.00000 2.10239 A73 3.14039 0.00000 0.00000 0.00000 0.00000 3.14039 A74 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D1 -0.00331 0.00000 0.00000 0.00000 0.00000 -0.00331 D2 3.08612 0.00000 0.00000 0.00000 0.00000 3.08612 D3 -0.00231 -0.00000 0.00000 0.00000 0.00000 -0.00231 D4 3.13036 -0.00000 0.00000 0.00001 0.00001 3.13036 D5 -2.86312 -0.00000 0.00000 -0.00000 -0.00000 -2.86312 D6 -0.79163 0.00000 0.00000 -0.00000 -0.00000 -0.79163 D7 1.27285 -0.00000 0.00000 -0.00000 -0.00000 1.27285 D8 0.00408 -0.00000 0.00000 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0.00822 D27 -3.08352 -0.00000 0.00000 -0.00000 -0.00000 -3.08352 D28 -0.01022 0.00000 0.00000 0.00000 0.00000 -0.01022 D29 -3.14069 0.00000 0.00000 -0.00000 -0.00000 -3.14069 D30 1.21083 0.00000 0.00000 0.00000 0.00000 1.21083 D31 -0.87924 -0.00000 0.00000 0.00000 0.00000 -0.87924 D32 -2.93236 0.00000 0.00000 -0.00000 -0.00000 -2.93236 D33 -2.99446 0.00000 0.00000 0.00000 0.00000 -2.99446 D34 1.19865 -0.00000 0.00000 0.00000 0.00000 1.19865 D35 -0.85447 0.00000 0.00000 -0.00000 -0.00000 -0.85447 D36 -0.89297 -0.00000 0.00000 0.00000 0.00000 -0.89297 D37 -2.98304 -0.00000 0.00000 0.00000 0.00000 -2.98304 D38 1.24702 0.00000 0.00000 -0.00000 -0.00000 1.24702 D39 -0.07081 -0.00000 0.00000 -0.00000 -0.00000 -0.07081 D40 -3.11477 -0.00000 0.00000 -0.00000 -0.00000 -3.11477 D41 1.95042 0.00000 0.00000 -0.00000 -0.00000 1.95042 D42 -1.09354 -0.00000 0.00000 -0.00000 -0.00000 -1.09354 D43 -2.20289 -0.00000 0.00000 -0.00000 -0.00000 -2.20289 D44 1.03634 -0.00000 0.00000 -0.00000 -0.00000 1.03634 D45 0.08882 -0.00000 0.00000 0.00000 0.00000 0.08882 D46 -3.02962 -0.00000 0.00000 0.00000 0.00000 -3.02962 D47 -1.97871 -0.00000 0.00000 0.00000 0.00000 -1.97870 D48 1.18604 -0.00000 0.00000 0.00000 0.00000 1.18604 D49 2.21045 -0.00000 0.00000 0.00000 0.00000 2.21045 D50 -0.90800 -0.00000 0.00000 0.00000 0.00000 -0.90800 D51 -3.07612 -0.00000 0.00000 -0.00000 -0.00000 -3.07612 D52 -0.01163 -0.00000 0.00000 0.00000 0.00000 -0.01163 D53 -0.02989 -0.00000 0.00000 -0.00000 -0.00000 -0.02989 D54 3.03459 0.00000 0.00000 0.00000 0.00000 3.03459 D55 0.05172 0.00000 0.00000 0.00000 0.00000 0.05172 D56 3.13505 0.00000 0.00000 0.00000 0.00000 3.13505 D57 -2.99332 -0.00000 0.00000 0.00000 0.00000 -2.99332 D58 0.09000 0.00000 0.00000 0.00000 0.00000 0.09000 D59 3.13999 -0.00000 0.00000 -0.00000 -0.00000 3.13999 D60 -0.06866 0.00000 0.00000 0.00000 0.00000 -0.06866 D61 0.07263 -0.00000 0.00000 -0.00000 -0.00000 0.07263 D62 -3.13603 -0.00000 0.00000 -0.00000 -0.00000 -3.13603 D63 -3.10264 0.00000 0.00000 0.00000 0.00000 -3.10264 D64 0.10828 0.00000 0.00000 0.00000 0.00000 0.10828 D65 0.10687 0.00000 0.00000 0.00000 0.00000 0.10687 D66 -2.96539 -0.00000 0.00000 0.00000 0.00000 -2.96539 D67 -0.04617 -0.00000 0.00000 -0.00000 -0.00000 -0.04617 D68 3.02264 -0.00000 0.00000 -0.00000 -0.00000 3.02264 D69 3.03001 0.00000 0.00000 0.00000 0.00000 3.03001 D70 -0.05150 0.00000 0.00000 -0.00000 -0.00000 -0.05150 D71 0.09394 -0.00000 0.00000 -0.00000 -0.00000 0.09394 D72 -3.10423 -0.00000 0.00000 0.00000 0.00000 -3.10423 D73 -3.07043 -0.00000 0.00000 -0.00000 -0.00000 -3.07043 D74 0.01459 -0.00000 0.00000 0.00000 0.00000 0.01459 D75 0.00763 0.00000 0.00000 -0.00000 -0.00000 0.00762 D76 3.13737 -0.00000 0.00000 0.00000 0.00000 3.13738 D77 -3.12421 0.00000 0.00000 -0.00001 -0.00001 -3.12422 D78 0.00554 -0.00000 0.00000 -0.00000 -0.00000 0.00554 D79 -3.06105 -0.00000 0.00000 -0.00005 -0.00005 -3.06110 D80 0.08039 -0.00000 0.00000 -0.00005 -0.00005 0.08034 D81 0.09298 -0.00000 0.00000 -0.00006 -0.00006 0.09292 D82 -3.04877 -0.00000 0.00000 -0.00006 -0.00006 -3.04882 D83 -3.13844 0.00000 0.00000 -0.00000 -0.00000 -3.13844 D84 0.01037 -0.00000 0.00000 -0.00001 -0.00001 0.01037 D85 0.00331 0.00000 0.00000 -0.00000 -0.00000 0.00330 D86 -3.13107 -0.00000 0.00000 -0.00001 -0.00001 -3.13107 D87 3.13867 0.00000 0.00000 0.00000 0.00000 3.13867 D88 -0.00176 -0.00000 0.00000 0.00000 0.00000 -0.00176 D89 -0.00307 0.00000 0.00000 0.00000 0.00000 -0.00307 D90 3.13968 -0.00000 0.00000 0.00000 0.00000 3.13969 D91 -0.00119 -0.00000 0.00000 0.00000 0.00000 -0.00119 D92 -3.14033 -0.00000 0.00000 -0.00000 -0.00000 -3.14033 D93 3.13330 0.00000 0.00000 0.00000 0.00000 3.13331 D94 -0.00583 0.00000 0.00000 0.00000 0.00000 -0.00582 D95 -0.00119 0.00000 0.00000 0.00000 0.00000 -0.00119 D96 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 D97 3.13796 0.00000 0.00000 0.00000 0.00000 3.13796 D98 -0.00250 0.00000 0.00000 0.00000 0.00000 -0.00250 D99 0.00142 0.00000 0.00000 -0.00000 -0.00000 0.00142 D100 -3.14100 0.00000 0.00000 -0.00000 -0.00000 -3.14100 D101 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D102 -0.00054 0.00000 0.00000 0.00000 0.00000 -0.00054 D103 0.00073 -0.00000 0.00000 -0.00000 -0.00000 0.00073 D104 3.14114 0.00000 0.00000 -0.00000 -0.00000 3.14114 D105 -3.14003 -0.00000 0.00000 -0.00000 -0.00000 -3.14003 D106 0.00038 0.00000 0.00000 -0.00000 -0.00000 0.00038 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=-5.292723D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230431 5.330084 7.763599 2 9 0 -0.203579 7.355415 1.467816 3 9 0 3.054921 10.102382 4.835539 4 8 0 2.795750 5.892482 5.092402 5 1 0 1.848591 5.713658 5.056491 6 7 0 4.825380 6.250018 1.486284 7 7 0 4.794775 8.246452 2.543002 8 7 0 4.713263 7.233249 3.433530 9 7 0 1.924306 7.702738 8.770838 10 7 0 -0.168174 9.200037 15.905341 11 6 0 4.864255 7.603945 1.395708 12 6 0 4.719675 6.055160 2.783238 13 6 0 4.478085 7.503276 4.826039 14 6 0 2.992692 7.285282 5.184378 15 6 0 2.086291 8.055936 4.170264 16 6 0 1.291248 7.347086 3.270550 17 6 0 0.557311 8.048022 2.330701 18 6 0 0.529591 9.442632 2.312419 19 6 0 1.357704 10.111248 3.179558 20 6 0 2.140990 9.441470 4.067296 21 6 0 2.641610 7.810412 6.510101 22 6 0 2.259320 7.094469 7.629693 23 6 0 1.765557 5.490817 9.380489 24 6 0 1.654982 6.829081 9.751421 25 6 0 1.266453 7.316553 11.080809 26 6 0 1.070427 6.442314 12.152835 27 6 0 0.701204 6.922703 13.394978 28 6 0 0.523253 8.296112 13.582259 29 6 0 0.719748 9.179050 12.516719 30 6 0 1.088542 8.688661 11.278704 31 6 0 0.141666 8.795879 14.864533 32 1 0 4.952237 8.129960 0.460008 33 1 0 4.647794 5.111002 3.294410 34 1 0 1.281017 6.268615 3.235137 35 1 0 -0.185333 9.941248 1.667079 36 1 0 2.660957 8.883478 6.635185 37 1 0 1.585643 4.618593 9.986068 38 1 0 1.211347 5.378260 12.027246 39 1 0 0.551746 6.243771 14.221550 40 1 0 0.581691 10.239938 12.665854 41 1 0 1.242912 9.360580 10.447642 42 1 0 4.763419 8.531830 5.012633 43 1 0 5.075302 6.832106 5.440656 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.047216 0.000000 3 F 5.659342 5.431870 0.000000 4 O 2.787682 4.926842 4.225684 0.000000 5 H 2.760681 4.448074 4.556857 0.964561 0.000000 6 N 6.854541 5.149046 5.403031 4.153471 4.679246 7 N 6.506589 5.189751 3.424513 4.004587 4.627383 8 N 5.341909 5.296630 3.598284 2.868164 3.626225 9 N 2.595714 7.614635 4.745857 4.191340 4.214089 10 N 9.328334 14.554931 11.564735 11.689501 11.572369 11 C 7.256550 5.074437 4.620424 4.568738 5.105757 12 C 5.614808 5.259224 4.833565 3.010015 3.677966 13 C 4.289985 5.763463 2.963248 2.344325 3.189057 14 C 3.325090 4.902438 2.839298 1.409658 1.948159 15 C 4.512549 3.610743 2.359825 2.456462 2.515585 16 C 5.013766 2.341886 3.626484 2.774625 2.483608 17 C 6.301024 1.342844 4.090558 4.157398 3.814000 18 C 7.037135 2.367988 3.630247 5.046518 4.814036 19 C 6.680914 3.600317 2.371265 4.850251 4.806522 20 C 5.529390 4.075037 1.364651 3.751648 3.867892 21 C 2.809333 5.807475 2.868468 2.389997 2.671749 22 C 1.769695 6.640986 4.181844 2.858387 2.949017 23 C 1.690052 8.364486 6.601937 4.428354 4.330532 24 C 2.555302 8.505844 6.069614 4.887231 4.829494 25 C 3.984870 9.724821 7.068441 6.342534 6.261035 26 C 4.674191 10.799374 8.418856 7.288948 7.175972 27 C 6.048752 11.969255 9.429441 8.624457 8.503449 28 C 6.750451 12.172630 9.283161 9.111496 9.006348 29 C 6.299909 11.236389 8.081219 8.380441 8.302904 30 C 4.993988 9.985022 6.883287 7.000251 6.938606 31 C 8.173001 13.478359 10.524958 10.534155 10.421677 32 H 8.281907 5.310182 5.160962 5.578155 6.049694 33 H 5.085793 5.648864 5.461337 2.696953 3.362092 34 H 4.721144 2.551192 4.517277 2.425970 1.986819 35 H 8.016626 2.593563 4.534792 6.083765 5.787700 36 H 3.753036 6.102643 2.208996 3.368145 3.633176 37 H 2.421020 9.124260 7.665420 5.199530 5.056583 38 H 4.384010 10.835715 8.799815 7.132098 7.007852 39 H 6.734830 12.824352 10.452366 9.407460 9.271522 40 H 7.131418 11.590219 8.212772 9.008863 8.943973 41 H 4.942083 9.313984 5.943850 6.566400 6.536926 42 H 4.922907 6.214560 2.327437 3.293059 4.054656 43 H 3.968050 6.627511 3.891377 2.490086 3.436593 6 7 8 9 10 6 N 0.000000 7 N 2.259058 0.000000 8 N 2.184281 1.351394 0.000000 9 N 7.974419 6.879038 6.040327 0.000000 10 N 15.541796 14.286088 13.536719 7.584294 0.000000 11 C 1.357510 1.316787 2.076760 7.940127 15.440283 12 C 1.315764 2.205701 1.345665 6.810283 14.351687 13 C 3.584025 2.421747 1.437812 4.703511 12.133329 14 C 4.255163 3.338894 2.455308 3.765424 11.340037 15 C 4.238833 3.165464 2.849661 4.616955 12.004317 16 C 4.108193 3.689564 3.427784 5.548011 12.853066 17 C 4.707683 4.247416 4.376302 6.592667 13.642739 18 C 5.415634 4.435742 4.862240 6.832543 13.612982 19 C 5.459034 3.961833 4.427997 6.114277 12.849287 20 C 4.904380 3.285439 3.448838 5.019308 12.063576 21 C 5.695825 4.534769 3.753685 2.374247 9.904367 22 C 6.711128 5.799140 4.863012 1.335828 8.877640 23 C 8.500434 7.970001 6.862315 2.299885 7.750570 24 C 8.871258 7.989276 7.030802 1.340654 6.842227 25 C 10.288750 9.284822 8.388582 2.432668 5.374178 26 C 11.309817 10.463010 9.482727 3.708865 4.818763 27 C 12.620553 11.673690 10.743533 4.846350 3.499142 28 C 13.000285 11.836958 11.030982 5.046267 2.586864 29 C 12.128724 10.814371 10.111312 4.202628 3.503085 30 C 10.761155 9.499695 8.763766 2.821336 4.821474 31 C 14.401255 13.182315 12.410042 6.442506 1.158718 32 H 2.145581 2.092183 3.114969 8.855551 16.307115 33 H 2.144345 3.227579 2.127810 6.642721 14.104941 34 H 3.952385 4.091136 3.570741 5.754522 13.085392 35 H 6.226164 5.333015 5.869399 7.741117 14.257552 36 H 6.175032 4.658856 4.145577 2.549081 9.697422 37 H 9.241416 8.880266 7.717136 3.332180 7.687868 38 H 11.177347 10.536526 9.463422 4.063952 5.616822 39 H 13.433205 12.585806 11.605113 5.807130 3.477492 40 H 12.605997 11.144335 10.552055 4.838507 3.483959 41 H 10.139804 8.737296 8.109663 2.454468 5.639452 42 H 4.200672 2.486263 2.045090 4.782474 11.975734 43 H 4.004790 3.236583 2.078591 4.666571 11.941976 11 12 13 14 15 11 C 0.000000 12 C 2.084437 0.000000 13 C 3.453467 2.515639 0.000000 14 C 4.237725 3.203302 1.543477 0.000000 15 C 3.952157 3.586316 2.540896 1.563297 0.000000 16 C 4.043190 3.696033 3.549630 2.561536 1.394291 17 C 4.429581 4.636978 4.679309 3.828358 2.392036 18 C 4.796921 5.408646 5.066556 4.355362 2.792459 19 C 4.665254 5.283159 4.387390 3.831263 2.395129 20 C 4.234389 4.445843 3.129584 2.573405 1.390431 21 C 5.580305 4.613976 2.510585 1.468524 2.417333 22 C 6.775532 5.533682 3.598683 2.560042 3.594719 23 C 8.821790 7.250449 5.670169 4.725814 5.816283 24 C 8.984308 7.651592 5.716978 4.780739 5.730664 25 C 10.335761 9.075546 7.033605 6.144004 6.998175 26 C 11.465527 10.062616 8.149829 7.277712 8.207143 27 C 12.719182 11.380236 9.382357 8.532078 9.396704 28 C 12.955131 11.800453 9.640575 8.811602 9.543921 29 C 11.972251 10.977193 8.722378 7.906697 8.531831 30 C 10.635142 9.606946 7.384513 6.537284 7.205954 31 C 14.322459 13.207097 11.011209 10.203708 10.894791 32 H 1.077018 3.123504 4.436190 5.183914 4.688830 33 H 3.141129 1.076057 2.845640 3.322474 4.000132 34 H 4.243372 3.474788 3.778440 2.786214 2.171969 35 H 5.570904 6.356618 6.137605 5.433727 3.870479 36 H 5.826135 5.203383 2.912030 2.183832 2.662875 37 H 9.667260 7.985401 6.581301 5.669854 6.774183 38 H 11.459800 9.910512 8.188081 7.323577 8.346715 39 H 13.599634 12.175475 10.260513 9.418781 10.327977 40 H 12.341192 11.502234 9.172454 8.397346 8.899929 41 H 9.906433 9.041945 6.746729 5.922039 6.466750 42 H 3.735410 3.332568 1.083584 2.172291 2.846590 43 H 4.123334 2.791412 1.088527 2.146697 3.470712 16 17 18 19 20 16 C 0.000000 17 C 1.383217 0.000000 18 C 2.426819 1.395005 0.000000 19 C 2.766458 2.370251 1.372861 0.000000 20 C 2.396520 2.732306 2.382478 1.360228 0.000000 21 C 3.540176 4.676339 4.974465 4.246738 2.979642 22 C 4.472484 5.646717 6.064589 5.451383 4.267680 23 C 6.403285 7.595964 8.191585 7.743790 6.631639 24 C 6.511706 7.599854 7.964666 7.351896 6.274556 25 C 7.810358 8.809218 9.052505 8.381433 7.380342 26 C 8.930978 9.965736 10.301854 9.698624 8.690051 27 C 10.150483 11.122288 11.366733 10.721597 9.768461 28 C 10.383729 11.254344 11.328012 10.592791 9.719231 29 C 9.443217 10.249906 10.209475 9.405241 8.572138 30 C 8.122282 8.986623 9.015275 8.227538 7.326581 31 C 11.740571 12.563001 12.574751 11.821489 10.999747 32 H 4.681332 4.777194 4.971351 4.923629 4.757698 33 H 4.033242 5.127073 6.056973 5.986681 5.063040 34 H 1.079101 2.123216 3.389754 3.843801 3.391025 35 H 3.388375 2.139210 1.084526 2.167361 3.379733 36 H 3.944284 4.863322 4.851977 3.891947 2.678764 37 H 7.254621 8.451218 9.125321 8.749274 7.655091 38 H 8.975656 10.078610 10.552809 10.035148 8.985250 39 H 11.031254 12.026955 12.331285 11.727427 10.763821 40 H 9.856156 10.565060 10.384221 9.518854 8.775202 41 H 7.454338 8.250915 8.166849 7.307649 6.443750 42 H 4.061335 5.011804 5.103530 4.177754 2.932276 43 H 4.392451 5.618052 6.104441 5.448474 4.159938 21 22 23 24 25 21 C 0.000000 22 C 1.382826 0.000000 23 C 3.793035 2.425034 0.000000 24 C 3.527406 2.222022 1.393115 0.000000 25 C 4.798575 3.597958 2.544308 1.468283 0.000000 26 C 6.015044 4.722032 3.012384 2.501617 1.397126 27 C 7.207963 5.974591 4.393094 3.767489 2.414540 28 C 7.398564 6.315925 5.202679 4.255386 2.787317 29 C 6.453385 5.531616 4.953052 3.747518 2.414461 30 C 5.091455 4.150597 3.779918 2.472142 1.397675 31 C 8.775956 7.728012 6.605694 5.683515 4.215462 32 H 6.484192 7.728417 9.833361 9.944573 11.271559 33 H 4.653199 5.332320 6.744769 7.321318 8.770743 34 H 3.867008 4.577252 6.213301 6.551025 7.915362 35 H 5.998911 7.045086 9.116414 8.856010 9.880031 36 H 1.080505 2.085884 4.455175 3.865677 4.915635 37 H 4.835816 3.483720 1.076972 2.223989 2.929049 38 H 6.196766 4.835503 2.706500 2.735156 2.157721 39 H 8.141765 6.862366 5.047390 4.641312 3.394985 40 H 6.931028 6.170197 5.894855 4.613006 3.395210 41 H 4.456860 3.756219 4.048092 2.657633 2.139977 42 H 2.695353 3.896861 6.108445 5.917587 7.108335 43 H 2.832605 3.576377 5.317495 5.502844 6.823001 26 27 28 29 30 26 C 0.000000 27 C 1.382035 0.000000 28 C 2.404001 1.397495 0.000000 29 C 2.783004 2.421319 1.397700 0.000000 30 C 2.410499 2.783389 2.404165 1.381727 0.000000 31 C 3.708796 2.445703 1.428146 2.448107 3.710288 32 H 12.435385 13.669024 13.850523 12.821031 11.501499 33 H 9.645810 10.994513 11.532415 10.818019 9.445469 34 H 8.921876 10.197372 10.571088 9.743379 8.401943 35 H 11.125221 12.142536 12.049069 10.913973 9.776250 36 H 6.239674 7.306167 7.292230 6.200653 4.906395 37 H 2.878591 4.208542 5.252182 5.286940 4.299241 38 H 1.080668 2.125146 3.377189 3.863581 3.396197 39 H 2.141969 1.080049 2.149792 3.398608 3.863415 40 H 3.863159 3.398522 2.149807 1.080178 2.141855 41 H 3.384333 3.863093 3.387746 2.141899 1.079801 42 H 8.305826 9.452756 9.564155 8.548770 7.265877 43 H 7.825875 9.078116 9.441937 8.634215 7.309163 31 32 33 34 35 31 C 0.000000 32 H 15.201164 0.000000 33 H 12.951882 4.152184 0.000000 34 H 11.955252 4.964253 3.560726 0.000000 35 H 13.251098 5.579642 7.024144 4.254083 0.000000 36 H 8.606781 6.629522 5.416629 4.505782 5.822570 37 H 6.582873 10.696236 7.375467 6.956324 10.033572 38 H 4.568866 12.464635 9.388451 8.837351 11.406342 39 H 2.663615 14.570589 11.724468 11.010619 13.108369 40 H 2.667043 13.135310 11.430798 10.256652 11.029533 41 H 4.586999 10.725034 8.990043 7.847416 8.914894 42 H 10.885323 4.574227 3.829846 4.517606 6.137535 43 H 10.816960 5.148439 2.784121 4.424753 7.181986 36 37 38 39 40 36 H 0.000000 37 H 5.529372 0.000000 38 H 6.592590 2.209887 0.000000 39 H 8.304803 4.652898 2.449317 0.000000 40 H 6.521680 6.307828 4.943704 4.288407 0.000000 41 H 4.095523 4.776710 4.284276 4.943135 2.476075 42 H 2.678932 7.081436 8.471541 10.381596 8.886860 43 H 3.385866 6.143137 7.773480 9.895089 9.165662 41 42 43 41 H 0.000000 42 H 6.528409 0.000000 43 H 6.793402 1.780319 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3366377 0.0584630 0.0557307 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.4821978976 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.4469519187 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-47478.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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1766. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 3281 3169. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1766. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2232 164. Error on total polarization charges = 0.00602 SCF Done: E(RPW6B95D3) = -1756.79213802 A.U. after 5 cycles NFock= 5 Conv=0.51D-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 -0.000000560 -0.000000077 -0.000000196 2 9 -0.000000986 0.000001138 0.000000399 3 9 0.000000420 -0.000000150 -0.000000006 4 8 -0.000000839 -0.000000044 -0.000000218 5 1 -0.000000897 0.000000235 -0.000000085 6 7 -0.000001330 -0.000000479 -0.000000516 7 7 -0.000000519 -0.000000530 -0.000000395 8 7 -0.000000694 -0.000000570 -0.000000419 9 7 0.000000348 -0.000000064 0.000000055 10 7 0.000002023 0.000000129 0.000000502 11 6 -0.000000936 -0.000000499 -0.000000458 12 6 -0.000001193 -0.000000530 -0.000000566 13 6 -0.000000370 -0.000000597 -0.000000416 14 6 -0.000000348 -0.000000242 -0.000000105 15 6 -0.000000359 0.000000322 0.000000002 16 6 -0.000000715 0.000000503 0.000000136 17 6 -0.000000630 0.000000768 0.000000277 18 6 -0.000000172 0.000000838 0.000000395 19 6 0.000000204 0.000000496 0.000000344 20 6 0.000000127 0.000000213 0.000000139 21 6 0.000000002 -0.000000127 -0.000000043 22 6 -0.000000024 -0.000000058 -0.000000096 23 6 -0.000000273 -0.000000035 -0.000000033 24 6 0.000000221 -0.000000023 0.000000009 25 6 0.000000631 0.000000002 0.000000141 26 6 0.000000514 0.000000006 0.000000124 27 6 0.000000903 0.000000029 0.000000203 28 6 0.000001345 0.000000076 0.000000328 29 6 0.000001429 0.000000058 0.000000337 30 6 0.000001074 0.000000051 0.000000271 31 6 0.000001724 0.000000096 0.000000408 32 1 -0.000000912 -0.000000444 -0.000000430 33 1 -0.000001397 -0.000000545 -0.000000586 34 1 -0.000001032 0.000000536 0.000000051 35 1 -0.000000145 0.000001110 0.000000546 36 1 0.000000380 -0.000000151 -0.000000004 37 1 -0.000000430 -0.000000037 -0.000000092 38 1 0.000000175 -0.000000052 0.000000011 39 1 0.000000811 0.000000021 0.000000182 40 1 0.000001800 0.000000105 0.000000446 41 1 0.000001143 0.000000047 0.000000271 42 1 -0.000000022 -0.000000701 -0.000000371 43 1 -0.000000493 -0.000000822 -0.000000545 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002023 RMS 0.000000593 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 0.000000019 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=-5.29D-12 R=-8.59D-02 Trust test=-8.59D-02 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 0 -1 ITU= 1 0 Eigenvalues --- 0.00092 0.00351 0.00558 0.00668 0.01099 Eigenvalues --- 0.01191 0.01479 0.01530 0.01614 0.01839 Eigenvalues --- 0.01853 0.01878 0.01954 0.02081 0.02119 Eigenvalues --- 0.02122 0.02137 0.02182 0.02188 0.02217 Eigenvalues --- 0.02226 0.02230 0.02254 0.02258 0.02261 Eigenvalues --- 0.02304 0.02359 0.02427 0.02507 0.02531 Eigenvalues --- 0.02615 0.03427 0.04276 0.05284 0.05418 Eigenvalues --- 0.05611 0.06208 0.06385 0.07178 0.07460 Eigenvalues --- 0.08123 0.08167 0.09300 0.12721 0.13098 Eigenvalues --- 0.15539 0.15720 0.15838 0.15929 0.15976 Eigenvalues --- 0.16001 0.16004 0.16013 0.16038 0.16127 Eigenvalues --- 0.16213 0.16484 0.19807 0.21594 0.22057 Eigenvalues --- 0.22857 0.23060 0.23312 0.23586 0.23728 Eigenvalues --- 0.23928 0.24299 0.24793 0.24901 0.24932 Eigenvalues --- 0.25108 0.25595 0.25863 0.26241 0.26494 Eigenvalues --- 0.27576 0.30563 0.32824 0.34203 0.34688 Eigenvalues --- 0.34909 0.35420 0.35519 0.35798 0.35863 Eigenvalues --- 0.35884 0.35925 0.35974 0.36061 0.36249 Eigenvalues --- 0.36385 0.36506 0.37001 0.38614 0.39940 Eigenvalues --- 0.40530 0.41134 0.41638 0.42415 0.42989 Eigenvalues --- 0.43870 0.44759 0.45075 0.46106 0.46264 Eigenvalues --- 0.46922 0.47267 0.47514 0.47587 0.49605 Eigenvalues --- 0.49874 0.51459 0.52299 0.52647 0.53817 Eigenvalues --- 0.54061 0.54397 0.54638 0.55948 0.56985 Eigenvalues --- 0.60961 0.67576 1.28733 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 42 41 40 39 38 37 36 35 34 33 RFO step: Lambda=-9.76356520D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.17556372D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004729 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34424 0.00000 0.00000 0.00000 0.00000 3.34424 R2 3.19374 0.00000 0.00000 0.00000 0.00000 3.19374 R3 2.53761 -0.00000 0.00000 0.00000 0.00000 2.53761 R4 2.57882 -0.00000 0.00000 -0.00000 -0.00000 2.57882 R5 1.82276 -0.00000 0.00000 0.00000 0.00000 1.82276 R6 2.66387 -0.00000 0.00000 -0.00000 -0.00000 2.66387 R7 2.56532 -0.00000 0.00000 -0.00000 -0.00000 2.56532 R8 2.48643 -0.00000 0.00000 -0.00000 -0.00000 2.48643 R9 2.55376 -0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48837 0.00000 0.00000 0.00000 0.00000 2.48837 R11 2.54294 0.00000 0.00000 0.00000 0.00000 2.54294 R12 2.71707 -0.00000 0.00000 -0.00000 -0.00000 2.71707 R13 2.52435 0.00000 0.00000 0.00000 0.00000 2.52435 R14 2.53347 0.00000 0.00000 -0.00000 -0.00000 2.53347 R15 2.18966 0.00000 0.00000 -0.00000 -0.00000 2.18966 R16 2.03527 -0.00000 0.00000 0.00000 0.00000 2.03527 R17 2.03345 0.00000 0.00000 0.00000 0.00000 2.03345 R18 2.91675 -0.00000 0.00000 0.00000 0.00000 2.91675 R19 2.04768 -0.00000 0.00000 0.00000 0.00000 2.04768 R20 2.05702 -0.00000 0.00000 0.00000 0.00000 2.05702 R21 2.95420 0.00000 0.00000 0.00000 0.00000 2.95420 R22 2.77511 -0.00000 0.00000 -0.00000 -0.00000 2.77511 R23 2.63483 0.00000 0.00000 -0.00000 -0.00000 2.63483 R24 2.62753 -0.00000 0.00000 -0.00000 -0.00000 2.62753 R25 2.61390 -0.00000 0.00000 0.00000 0.00000 2.61390 R26 2.03921 -0.00000 0.00000 -0.00000 -0.00000 2.03921 R27 2.63618 0.00000 0.00000 -0.00000 -0.00000 2.63618 R28 2.59433 0.00000 0.00000 0.00000 0.00000 2.59433 R29 2.04946 0.00000 0.00000 0.00000 0.00000 2.04946 R30 2.57046 -0.00000 0.00000 0.00000 0.00000 2.57046 R31 2.61316 -0.00000 0.00000 -0.00000 -0.00000 2.61316 R32 2.04186 -0.00000 0.00000 -0.00000 -0.00000 2.04186 R33 2.63261 -0.00000 0.00000 -0.00000 -0.00000 2.63261 R34 2.03518 0.00000 0.00000 0.00000 0.00000 2.03518 R35 2.77465 0.00000 0.00000 -0.00000 -0.00000 2.77465 R36 2.64018 0.00000 0.00000 -0.00000 -0.00000 2.64018 R37 2.64122 -0.00000 0.00000 -0.00000 -0.00000 2.64122 R38 2.61167 -0.00000 0.00000 0.00000 0.00000 2.61167 R39 2.04217 0.00000 0.00000 0.00000 0.00000 2.04217 R40 2.64088 -0.00000 0.00000 -0.00000 -0.00000 2.64088 R41 2.04100 -0.00000 0.00000 0.00000 0.00000 2.04100 R42 2.64127 -0.00000 0.00000 0.00000 0.00000 2.64127 R43 2.69881 -0.00000 0.00000 0.00000 0.00000 2.69881 R44 2.61109 -0.00000 0.00000 0.00000 0.00000 2.61109 R45 2.04124 -0.00000 0.00000 0.00000 0.00000 2.04124 R46 2.04053 -0.00000 0.00000 0.00000 0.00000 2.04053 A1 1.55286 0.00000 0.00000 0.00000 0.00000 1.55286 A2 1.89948 -0.00000 0.00000 -0.00000 -0.00000 1.89948 A3 1.78828 0.00000 0.00000 0.00000 0.00000 1.78828 A4 1.78391 -0.00000 0.00000 -0.00000 -0.00000 1.78391 A5 1.91521 -0.00000 0.00000 -0.00000 -0.00000 1.91521 A6 2.10281 0.00000 0.00000 -0.00000 -0.00000 2.10281 A7 2.25650 -0.00000 0.00000 0.00000 0.00000 2.25650 A8 1.95894 0.00000 0.00000 -0.00000 -0.00000 1.95894 A9 2.01197 0.00000 0.00000 0.00000 0.00000 2.01197 A10 2.15007 0.00000 0.00000 0.00000 0.00000 2.15007 A11 2.12112 -0.00000 0.00000 -0.00000 -0.00000 2.12112 A12 1.92524 0.00000 0.00000 0.00000 0.00000 1.92524 A13 2.21875 -0.00000 0.00000 -0.00000 -0.00000 2.21875 A14 2.13919 -0.00000 0.00000 0.00000 0.00000 2.13919 A15 1.93450 -0.00000 0.00000 -0.00000 -0.00000 1.93450 A16 1.87756 0.00000 0.00000 0.00000 0.00000 1.87756 A17 1.91910 0.00000 0.00000 -0.00000 -0.00000 1.91910 A18 1.92570 0.00000 0.00000 -0.00000 -0.00000 1.92570 A19 1.88581 -0.00000 0.00000 0.00000 0.00000 1.88581 A20 1.92151 -0.00000 0.00000 0.00000 0.00000 1.92151 A21 1.83263 -0.00000 0.00000 0.00000 0.00000 1.83263 A22 1.94308 0.00000 0.00000 -0.00000 -0.00000 1.94308 A23 1.95931 0.00000 0.00000 0.00000 0.00000 1.95931 A24 1.91532 -0.00000 0.00000 -0.00000 -0.00000 1.91532 A25 1.97051 0.00000 0.00000 -0.00000 -0.00000 1.97051 A26 1.84494 -0.00000 0.00000 0.00000 0.00000 1.84495 A27 2.09276 0.00000 0.00000 -0.00000 -0.00000 2.09276 A28 2.11351 -0.00000 0.00000 0.00000 0.00000 2.11351 A29 2.07288 0.00000 0.00000 0.00000 0.00000 2.07288 A30 2.07531 -0.00000 0.00000 -0.00000 -0.00000 2.07531 A31 2.13493 0.00000 0.00000 -0.00000 -0.00000 2.13493 A32 2.07045 0.00000 0.00000 -0.00000 -0.00000 2.07045 A33 2.06678 0.00000 0.00000 0.00000 0.00000 2.06678 A34 2.08972 -0.00000 0.00000 -0.00000 -0.00000 2.08972 A35 2.12474 -0.00000 0.00000 0.00000 0.00000 2.12474 A36 2.05626 0.00000 0.00000 -0.00000 -0.00000 2.05626 A37 2.07205 0.00000 0.00000 0.00000 0.00000 2.07205 A38 2.15264 -0.00000 0.00000 -0.00000 -0.00000 2.15264 A39 2.11738 0.00000 0.00000 0.00000 0.00000 2.11738 A40 2.05698 0.00000 0.00000 0.00000 0.00000 2.05698 A41 2.11133 -0.00000 0.00000 0.00000 0.00000 2.11133 A42 2.11337 -0.00000 0.00000 -0.00000 -0.00000 2.11337 A43 2.22921 -0.00000 0.00000 -0.00000 -0.00000 2.22921 A44 2.04357 -0.00000 0.00000 -0.00000 -0.00000 2.04357 A45 2.01020 0.00000 0.00000 0.00000 0.00000 2.01020 A46 1.96628 -0.00000 0.00000 0.00000 0.00000 1.96628 A47 2.19193 -0.00000 0.00000 -0.00000 -0.00000 2.19193 A48 2.12377 0.00000 0.00000 -0.00000 -0.00000 2.12377 A49 1.94758 -0.00000 0.00000 -0.00000 -0.00000 1.94757 A50 2.10236 0.00000 0.00000 0.00000 0.00000 2.10236 A51 2.23321 0.00000 0.00000 -0.00000 -0.00000 2.23321 A52 1.99908 0.00000 0.00000 0.00000 0.00000 1.99908 A53 2.09328 0.00000 0.00000 0.00000 0.00000 2.09328 A54 2.19076 -0.00000 0.00000 -0.00000 -0.00000 2.19076 A55 2.12246 0.00000 0.00000 -0.00000 -0.00000 2.12246 A56 2.08037 0.00000 0.00000 0.00000 0.00000 2.08037 A57 2.08036 -0.00000 0.00000 0.00000 0.00000 2.08036 A58 2.10554 0.00000 0.00000 -0.00000 -0.00000 2.10554 A59 2.10442 -0.00000 0.00000 -0.00000 -0.00000 2.10441 A60 2.07321 0.00000 0.00000 0.00000 0.00000 2.07321 A61 2.08986 -0.00000 0.00000 -0.00000 -0.00000 2.08986 A62 2.10170 0.00000 0.00000 0.00000 0.00000 2.10170 A63 2.09162 -0.00000 0.00000 -0.00000 -0.00000 2.09162 A64 2.09527 -0.00000 0.00000 0.00000 0.00000 2.09527 A65 2.09238 -0.00000 0.00000 -0.00000 -0.00000 2.09238 A66 2.09554 0.00000 0.00000 -0.00000 -0.00000 2.09554 A67 2.09022 0.00000 0.00000 -0.00000 -0.00000 2.09022 A68 2.09117 -0.00000 0.00000 -0.00000 -0.00000 2.09117 A69 2.10179 -0.00000 0.00000 0.00000 0.00000 2.10179 A70 2.10512 -0.00000 0.00000 -0.00000 -0.00000 2.10512 A71 2.07568 -0.00000 0.00000 0.00000 0.00000 2.07568 A72 2.10239 0.00000 0.00000 0.00000 0.00000 2.10239 A73 3.14039 -0.00000 0.00000 -0.00000 -0.00000 3.14039 A74 3.14133 -0.00000 0.00000 -0.00000 -0.00000 3.14133 D1 -0.00331 -0.00000 0.00000 -0.00000 -0.00000 -0.00331 D2 3.08612 -0.00000 0.00000 -0.00000 -0.00000 3.08612 D3 -0.00231 0.00000 0.00000 -0.00000 -0.00000 -0.00231 D4 3.13036 0.00000 0.00000 -0.00001 -0.00001 3.13036 D5 -2.86312 0.00000 0.00000 -0.00000 -0.00000 -2.86312 D6 -0.79163 0.00000 0.00000 -0.00000 -0.00000 -0.79163 D7 1.27285 -0.00000 0.00000 0.00000 0.00000 1.27285 D8 0.00408 0.00000 0.00000 0.00000 0.00000 0.00409 D9 3.13865 -0.00000 0.00000 -0.00000 -0.00000 3.13865 D10 -0.01312 -0.00000 0.00000 -0.00000 -0.00000 -0.01312 D11 3.13016 -0.00000 0.00000 -0.00000 -0.00000 3.13016 D12 -0.01427 0.00000 0.00000 0.00000 0.00000 -0.01427 D13 -3.02741 0.00000 0.00000 0.00000 0.00000 -3.02741 D14 0.00631 -0.00000 0.00000 -0.00000 -0.00000 0.00631 D15 -3.12838 0.00000 0.00000 0.00000 0.00000 -3.12838 D16 0.01816 0.00000 0.00000 0.00000 0.00000 0.01816 D17 -3.12503 0.00000 0.00000 -0.00000 -0.00000 -3.12503 D18 3.01664 -0.00000 0.00000 -0.00000 -0.00000 3.01664 D19 -0.12655 -0.00000 0.00000 -0.00000 -0.00000 -0.12655 D20 1.74106 0.00000 0.00000 0.00000 0.00000 1.74106 D21 -0.36561 0.00000 0.00000 0.00000 0.00000 -0.36561 D22 -2.45820 -0.00000 0.00000 0.00000 0.00000 -2.45820 D23 -1.24411 0.00000 0.00000 0.00000 0.00000 -1.24411 D24 2.93240 0.00000 0.00000 0.00000 0.00000 2.93240 D25 0.83981 0.00000 0.00000 0.00000 0.00000 0.83981 D26 0.00822 0.00000 0.00000 0.00000 0.00000 0.00822 D27 -3.08352 0.00000 0.00000 0.00000 0.00000 -3.08352 D28 -0.01022 -0.00000 0.00000 -0.00000 -0.00000 -0.01022 D29 -3.14069 -0.00000 0.00000 0.00000 0.00000 -3.14069 D30 1.21083 -0.00000 0.00000 -0.00000 -0.00000 1.21083 D31 -0.87924 -0.00000 0.00000 -0.00000 -0.00000 -0.87924 D32 -2.93236 -0.00000 0.00000 -0.00000 -0.00000 -2.93236 D33 -2.99446 0.00000 0.00000 -0.00000 -0.00000 -2.99446 D34 1.19865 -0.00000 0.00000 -0.00000 -0.00000 1.19865 D35 -0.85447 0.00000 0.00000 -0.00000 -0.00000 -0.85447 D36 -0.89297 0.00000 0.00000 -0.00000 -0.00000 -0.89297 D37 -2.98304 -0.00000 0.00000 -0.00000 -0.00000 -2.98304 D38 1.24702 0.00000 0.00000 -0.00000 -0.00000 1.24702 D39 -0.07081 0.00000 0.00000 0.00000 0.00000 -0.07081 D40 -3.11477 0.00000 0.00000 0.00000 0.00000 -3.11477 D41 1.95042 -0.00000 0.00000 0.00000 0.00000 1.95042 D42 -1.09354 -0.00000 0.00000 0.00000 0.00000 -1.09354 D43 -2.20289 0.00000 0.00000 -0.00000 -0.00000 -2.20289 D44 1.03634 0.00000 0.00000 -0.00000 -0.00000 1.03634 D45 0.08882 0.00000 0.00000 0.00000 0.00000 0.08882 D46 -3.02962 0.00000 0.00000 0.00000 0.00000 -3.02962 D47 -1.97870 0.00000 0.00000 0.00000 0.00000 -1.97870 D48 1.18604 0.00000 0.00000 0.00000 0.00000 1.18604 D49 2.21045 0.00000 0.00000 0.00000 0.00000 2.21045 D50 -0.90800 0.00000 0.00000 0.00000 0.00000 -0.90800 D51 -3.07612 0.00000 0.00000 0.00000 0.00000 -3.07612 D52 -0.01163 0.00000 0.00000 -0.00000 -0.00000 -0.01163 D53 -0.02989 0.00000 0.00000 0.00000 0.00000 -0.02989 D54 3.03459 -0.00000 0.00000 -0.00000 -0.00000 3.03459 D55 0.05172 -0.00000 0.00000 -0.00000 -0.00000 0.05172 D56 3.13505 -0.00000 0.00000 -0.00000 -0.00000 3.13505 D57 -2.99332 0.00000 0.00000 -0.00000 -0.00000 -2.99332 D58 0.09000 -0.00000 0.00000 -0.00000 -0.00000 0.09000 D59 3.13999 0.00000 0.00000 0.00000 0.00000 3.13999 D60 -0.06866 0.00000 0.00000 0.00000 0.00000 -0.06866 D61 0.07263 0.00000 0.00000 0.00000 0.00000 0.07263 D62 -3.13603 0.00000 0.00000 0.00000 0.00000 -3.13603 D63 -3.10264 -0.00000 0.00000 -0.00000 -0.00000 -3.10264 D64 0.10828 -0.00000 0.00000 -0.00000 -0.00000 0.10828 D65 0.10687 -0.00000 0.00000 -0.00000 -0.00000 0.10687 D66 -2.96539 -0.00000 0.00000 -0.00000 -0.00000 -2.96539 D67 -0.04617 0.00000 0.00000 0.00000 0.00000 -0.04617 D68 3.02264 -0.00000 0.00000 0.00000 0.00000 3.02264 D69 3.03001 -0.00000 0.00000 0.00000 0.00000 3.03001 D70 -0.05150 0.00000 0.00000 0.00000 0.00000 -0.05150 D71 0.09394 0.00000 0.00000 -0.00000 -0.00000 0.09394 D72 -3.10423 0.00000 0.00000 -0.00000 -0.00000 -3.10423 D73 -3.07043 0.00000 0.00000 0.00000 0.00000 -3.07043 D74 0.01459 0.00000 0.00000 -0.00000 -0.00000 0.01459 D75 0.00762 -0.00000 0.00000 0.00000 0.00000 0.00763 D76 3.13738 -0.00000 0.00000 -0.00000 -0.00000 3.13737 D77 -3.12422 -0.00000 0.00000 0.00001 0.00001 -3.12421 D78 0.00554 0.00000 0.00000 0.00001 0.00001 0.00554 D79 -3.06110 0.00000 0.00000 0.00008 0.00008 -3.06102 D80 0.08034 0.00000 0.00000 0.00008 0.00008 0.08042 D81 0.09292 0.00000 0.00000 0.00008 0.00008 0.09300 D82 -3.04882 0.00000 0.00000 0.00008 0.00008 -3.04874 D83 -3.13844 -0.00000 0.00000 0.00000 0.00000 -3.13844 D84 0.01037 0.00000 0.00000 0.00001 0.00001 0.01038 D85 0.00330 -0.00000 0.00000 0.00000 0.00000 0.00331 D86 -3.13107 0.00000 0.00000 0.00001 0.00001 -3.13106 D87 3.13867 -0.00000 0.00000 -0.00000 -0.00000 3.13867 D88 -0.00176 0.00000 0.00000 -0.00000 -0.00000 -0.00176 D89 -0.00307 -0.00000 0.00000 -0.00000 -0.00000 -0.00307 D90 3.13969 0.00000 0.00000 -0.00000 -0.00000 3.13968 D91 -0.00119 0.00000 0.00000 -0.00000 -0.00000 -0.00119 D92 -3.14033 0.00000 0.00000 0.00000 0.00000 -3.14033 D93 3.13331 0.00000 0.00000 -0.00001 -0.00001 3.13330 D94 -0.00582 -0.00000 0.00000 -0.00000 -0.00000 -0.00583 D95 -0.00119 -0.00000 0.00000 -0.00000 -0.00000 -0.00119 D96 3.14154 -0.00000 0.00000 -0.00000 -0.00000 3.14154 D97 3.13796 -0.00000 0.00000 -0.00000 -0.00000 3.13796 D98 -0.00250 -0.00000 0.00000 -0.00000 -0.00000 -0.00250 D99 0.00142 -0.00000 0.00000 0.00000 0.00000 0.00142 D100 -3.14100 -0.00000 0.00000 0.00000 0.00000 -3.14100 D101 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D102 -0.00054 -0.00000 0.00000 -0.00000 -0.00000 -0.00054 D103 0.00073 0.00000 0.00000 0.00000 0.00000 0.00073 D104 3.14114 -0.00000 0.00000 0.00000 0.00000 3.14114 D105 -3.14003 0.00000 0.00000 0.00000 0.00000 -3.14003 D106 0.00038 -0.00000 0.00000 0.00000 0.00000 0.00038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000289 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-1.261229D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230407 5.330083 7.763594 2 9 0 -0.203575 7.355453 1.467809 3 9 0 3.054947 10.102379 4.835543 4 8 0 2.795731 5.892481 5.092399 5 1 0 1.848569 5.713668 5.056486 6 7 0 4.825370 6.250001 1.486285 7 7 0 4.794785 8.246434 2.543006 8 7 0 4.713261 7.233231 3.433533 9 7 0 1.924305 7.702739 8.770838 10 7 0 -0.168172 9.200032 15.905345 11 6 0 4.864260 7.603928 1.395711 12 6 0 4.719661 6.055142 2.783239 13 6 0 4.478084 7.503258 4.826041 14 6 0 2.992688 7.285279 5.184377 15 6 0 2.086297 8.055945 4.170263 16 6 0 1.291248 7.347105 3.270546 17 6 0 0.557321 8.048050 2.330697 18 6 0 0.529616 9.442660 2.312416 19 6 0 1.357735 10.111266 3.179558 20 6 0 2.141011 9.441478 4.067297 21 6 0 2.641610 7.810410 6.510102 22 6 0 2.259312 7.094468 7.629692 23 6 0 1.765536 5.490817 9.380486 24 6 0 1.654976 6.829083 9.751420 25 6 0 1.266451 7.316553 11.080809 26 6 0 1.070509 6.442321 12.152856 27 6 0 0.701287 6.922709 13.395000 28 6 0 0.523253 8.296109 13.582261 29 6 0 0.719666 9.179041 12.516701 30 6 0 1.088460 8.688654 11.278685 31 6 0 0.141668 8.795875 14.864536 32 1 0 4.952249 8.129944 0.460012 33 1 0 4.647768 5.110984 3.294409 34 1 0 1.281005 6.268633 3.235131 35 1 0 -0.185300 9.941285 1.667075 36 1 0 2.660967 8.883475 6.635187 37 1 0 1.585607 4.618595 9.986062 38 1 0 1.211500 5.378274 12.027282 39 1 0 0.551896 6.243782 14.221588 40 1 0 0.581545 10.239923 12.665821 41 1 0 1.242767 9.360569 10.447607 42 1 0 4.763428 8.531808 5.012638 43 1 0 5.075292 6.832080 5.440658 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.047220 0.000000 3 F 5.659342 5.431870 0.000000 4 O 2.787682 4.926842 4.225684 0.000000 5 H 2.760683 4.448074 4.556857 0.964561 0.000000 6 N 6.854539 5.149044 5.403031 4.153470 4.679245 7 N 6.506588 5.189750 3.424514 4.004587 4.627383 8 N 5.341907 5.296630 3.598284 2.868164 3.626225 9 N 2.595714 7.614639 4.745858 4.191340 4.214090 10 N 9.328332 14.554936 11.564741 11.689500 11.572369 11 C 7.256548 5.074435 4.620424 4.568737 5.105756 12 C 5.614806 5.259222 4.833565 3.010014 3.677965 13 C 4.289984 5.763463 2.963248 2.344325 3.189057 14 C 3.325090 4.902439 2.839298 1.409658 1.948159 15 C 4.512551 3.610743 2.359825 2.456462 2.515585 16 C 5.013769 2.341886 3.626484 2.774625 2.483608 17 C 6.301027 1.342844 4.090558 4.157397 3.814000 18 C 7.037139 2.367988 3.630247 5.046518 4.814036 19 C 6.680917 3.600317 2.371265 4.850251 4.806522 20 C 5.529392 4.075037 1.364651 3.751648 3.867892 21 C 2.809333 5.807477 2.868469 2.389997 2.671749 22 C 1.769695 6.640989 4.181845 2.858387 2.949018 23 C 1.690052 8.364492 6.601938 4.428355 4.330534 24 C 2.555302 8.505850 6.069615 4.887230 4.829496 25 C 3.984870 9.724827 7.068443 6.342534 6.261036 26 C 4.674190 10.799413 8.418853 7.288948 7.175986 27 C 6.048751 11.969291 9.429439 8.624457 8.503461 28 C 6.750449 12.172636 9.283165 9.111495 9.006348 29 C 6.299907 11.236363 8.081229 8.380440 8.302893 30 C 4.993987 9.984993 6.883296 7.000250 6.938593 31 C 8.172999 13.478365 10.524963 10.534155 10.421677 32 H 8.281906 5.310180 5.160962 5.578155 6.049693 33 H 5.085791 5.648862 5.461337 2.696952 3.362092 34 H 4.721146 2.551193 4.517277 2.425969 1.986819 35 H 8.016631 2.593563 4.534792 6.083765 5.787701 36 H 3.753036 6.102644 2.208996 3.368145 3.633176 37 H 2.421021 9.124265 7.665422 5.199532 5.056585 38 H 4.384008 10.835781 8.799805 7.132097 7.007877 39 H 6.734829 12.824408 10.452362 9.407460 9.271541 40 H 7.131416 11.590171 8.212788 9.008862 8.943954 41 H 4.942082 9.313924 5.943866 6.566398 6.536901 42 H 4.922906 6.214559 2.327437 3.293059 4.054656 43 H 3.968048 6.627510 3.891377 2.490086 3.436593 6 7 8 9 10 6 N 0.000000 7 N 2.259058 0.000000 8 N 2.184281 1.351394 0.000000 9 N 7.974418 6.879037 6.040326 0.000000 10 N 15.541797 14.286091 13.536720 7.584295 0.000000 11 C 1.357510 1.316787 2.076760 7.940126 15.440285 12 C 1.315764 2.205701 1.345666 6.810282 14.351687 13 C 3.584025 2.421747 1.437812 4.703509 12.133330 14 C 4.255163 3.338895 2.455308 3.765424 11.340038 15 C 4.238832 3.165464 2.849661 4.616957 12.004320 16 C 4.108192 3.689563 3.427784 5.548014 12.853069 17 C 4.707680 4.247415 4.376301 6.592671 13.642745 18 C 5.415631 4.435740 4.862238 6.832548 13.612990 19 C 5.459032 3.961832 4.427995 6.114280 12.849296 20 C 4.904379 3.285439 3.448837 5.019310 12.063582 21 C 5.695825 4.534769 3.753685 2.374247 9.904369 22 C 6.711128 5.799140 4.863011 1.335828 8.877641 23 C 8.500433 7.970000 6.862313 2.299885 7.750567 24 C 8.871256 7.989275 7.030799 1.340654 6.842227 25 C 10.288748 9.284821 8.388580 2.432668 5.374177 26 C 11.309806 10.462995 9.482709 3.708863 4.818763 27 C 12.620543 11.673678 10.743519 4.846348 3.499142 28 C 13.000285 11.836959 11.030982 5.046268 2.586864 29 C 12.128733 10.814386 10.111326 4.202631 3.503085 30 C 10.761163 9.499710 8.763781 2.821341 4.821474 31 C 14.401255 13.182317 12.410043 6.442507 1.158718 32 H 2.145581 2.092183 3.114969 8.855551 16.307118 33 H 2.144345 3.227579 2.127810 6.642720 14.104939 34 H 3.952383 4.091135 3.570741 5.754524 13.085394 35 H 6.226160 5.333012 5.869397 7.741123 14.257562 36 H 6.175032 4.658857 4.145577 2.549081 9.697425 37 H 9.241416 8.880266 7.717136 3.332180 7.687861 38 H 11.177325 10.536497 9.463389 4.063946 5.616823 39 H 13.433189 12.585786 11.605090 5.807128 3.477492 40 H 12.606013 11.144360 10.552081 4.838512 3.483958 41 H 10.139822 8.737325 8.109694 2.454475 5.639452 42 H 4.200672 2.486263 2.045090 4.782472 11.975736 43 H 4.004791 3.236583 2.078591 4.666569 11.941976 11 12 13 14 15 11 C 0.000000 12 C 2.084437 0.000000 13 C 3.453467 2.515639 0.000000 14 C 4.237725 3.203301 1.543477 0.000000 15 C 3.952156 3.586315 2.540896 1.563297 0.000000 16 C 4.043189 3.696031 3.549629 2.561537 1.394291 17 C 4.429579 4.636976 4.679308 3.828358 2.392036 18 C 4.796918 5.408644 5.066556 4.355362 2.792459 19 C 4.665252 5.283158 4.387390 3.831263 2.395129 20 C 4.234388 4.445842 3.129584 2.573405 1.390430 21 C 5.580305 4.613976 2.510585 1.468524 2.417334 22 C 6.775531 5.533681 3.598682 2.560042 3.594721 23 C 8.821788 7.250447 5.670167 4.725814 5.816286 24 C 8.984306 7.651590 5.716975 4.780739 5.730666 25 C 10.335760 9.075544 7.033602 6.144004 6.998178 26 C 11.465515 10.062601 8.149808 7.277709 8.207155 27 C 12.719172 11.380223 9.382339 8.532075 9.396715 28 C 12.955132 11.800451 9.640575 8.811602 9.543924 29 C 11.972262 10.977203 8.722396 7.906702 8.531825 30 C 10.635153 9.606957 7.384533 6.537288 7.205947 31 C 14.322460 13.207096 11.011210 10.203710 10.894795 32 H 1.077018 3.123504 4.436190 5.183914 4.688829 33 H 3.141129 1.076057 2.845640 3.322474 4.000132 34 H 4.243371 3.474786 3.778439 2.786214 2.171969 35 H 5.570900 6.356616 6.137604 5.433727 3.870479 36 H 5.826135 5.203383 2.912030 2.183832 2.662875 37 H 9.667260 7.985401 6.581301 5.669855 6.774185 38 H 11.459778 9.910484 8.188040 7.323568 8.346732 39 H 13.599618 12.175454 10.260484 9.418777 10.327994 40 H 12.341211 11.502253 9.172486 8.397353 8.899918 41 H 9.906454 9.041968 6.746768 5.922047 6.466733 42 H 3.735410 3.332568 1.083584 2.172291 2.846589 43 H 4.123334 2.791413 1.088527 2.146697 3.470712 16 17 18 19 20 16 C 0.000000 17 C 1.383218 0.000000 18 C 2.426819 1.395005 0.000000 19 C 2.766457 2.370251 1.372862 0.000000 20 C 2.396520 2.732307 2.382478 1.360228 0.000000 21 C 3.540177 4.676341 4.974467 4.246739 2.979644 22 C 4.472485 5.646720 6.064592 5.451385 4.267681 23 C 6.403289 7.595969 8.191591 7.743794 6.631642 24 C 6.511710 7.599859 7.964672 7.351901 6.274559 25 C 7.810362 8.809224 9.052512 8.381439 7.380346 26 C 8.931001 9.965768 10.301886 9.698646 8.690062 27 C 10.150504 11.122317 11.366763 10.721618 9.768472 28 C 10.383732 11.254350 11.328019 10.592799 9.719236 29 C 9.443203 10.249887 10.209458 9.405233 8.572136 30 C 8.122264 8.986600 9.015255 8.227527 7.326577 31 C 11.740574 12.563007 12.574759 11.821497 10.999752 32 H 4.681331 4.777191 4.971348 4.923626 4.757697 33 H 4.033241 5.127071 6.056972 5.986679 5.063039 34 H 1.079101 2.123216 3.389754 3.843800 3.391025 35 H 3.388375 2.139210 1.084526 2.167361 3.379733 36 H 3.944284 4.863322 4.851979 3.891948 2.678765 37 H 7.254624 8.451222 9.125326 8.749278 7.655093 38 H 8.975694 10.078662 10.552859 10.035179 8.985265 39 H 11.031287 12.026999 12.331330 11.727457 10.763836 40 H 9.856129 10.565022 10.384186 9.518835 8.775196 41 H 7.454301 8.250866 8.166802 7.307620 6.443737 42 H 4.061334 5.011803 5.103529 4.177752 2.932275 43 H 4.392451 5.618052 6.104441 5.448474 4.159938 21 22 23 24 25 21 C 0.000000 22 C 1.382826 0.000000 23 C 3.793036 2.425034 0.000000 24 C 3.527406 2.222022 1.393115 0.000000 25 C 4.798575 3.597958 2.544307 1.468283 0.000000 26 C 6.015039 4.722029 3.012384 2.501616 1.397126 27 C 7.207960 5.974590 4.393093 3.767488 2.414540 28 C 7.398566 6.315926 5.202677 4.255386 2.787317 29 C 6.453391 5.531619 4.953048 3.747518 2.414460 30 C 5.091461 4.150599 3.779914 2.472142 1.397675 31 C 8.775957 7.728012 6.605692 5.683514 4.215462 32 H 6.484192 7.728417 9.833360 9.944572 11.271559 33 H 4.653198 5.332318 6.744766 7.321316 8.770740 34 H 3.867008 4.577254 6.213304 6.551028 7.915365 35 H 5.998913 7.045090 9.116421 8.856018 9.880040 36 H 1.080505 2.085884 4.455175 3.865676 4.915636 37 H 4.835817 3.483720 1.076972 2.223988 2.929046 38 H 6.196756 4.835497 2.706502 2.735154 2.157721 39 H 8.141759 6.862363 5.047390 4.641311 3.394985 40 H 6.931037 6.170201 5.894851 4.613006 3.395210 41 H 4.456872 3.756224 4.048087 2.657633 2.139977 42 H 2.695352 3.896859 6.108443 5.917584 7.108332 43 H 2.832605 3.576376 5.317491 5.502839 6.822997 26 27 28 29 30 26 C 0.000000 27 C 1.382035 0.000000 28 C 2.404001 1.397495 0.000000 29 C 2.783004 2.421319 1.397700 0.000000 30 C 2.410499 2.783389 2.404165 1.381727 0.000000 31 C 3.708796 2.445703 1.428147 2.448107 3.710288 32 H 12.435376 13.669016 13.850524 12.821041 11.501509 33 H 9.645793 10.994499 11.532413 10.818029 9.445479 34 H 8.921899 10.197393 10.571090 9.743362 8.401925 35 H 11.125260 12.142573 12.049079 10.913952 9.776226 36 H 6.239668 7.306163 7.292232 6.200662 4.906405 37 H 2.878593 4.208541 5.252176 5.286932 4.299233 38 H 1.080668 2.125146 3.377189 3.863582 3.396197 39 H 2.141969 1.080049 2.149792 3.398608 3.863415 40 H 3.863159 3.398522 2.149807 1.080178 2.141855 41 H 3.384334 3.863093 3.387746 2.141900 1.079801 42 H 8.305800 9.452734 9.564156 8.548794 7.265903 43 H 7.825842 9.078089 9.441935 8.634239 7.309190 31 32 33 34 35 31 C 0.000000 32 H 15.201167 0.000000 33 H 12.951881 4.152184 0.000000 34 H 11.955254 4.964251 3.560725 0.000000 35 H 13.251108 5.579638 7.024142 4.254083 0.000000 36 H 8.606784 6.629523 5.416629 4.505782 5.822571 37 H 6.582866 10.696237 7.375467 6.956327 10.033578 38 H 4.568867 12.464615 9.388422 8.837392 11.406402 39 H 2.663615 14.570576 11.724447 11.010652 13.108424 40 H 2.667043 13.135328 11.430816 10.256622 11.029490 41 H 4.586999 10.725053 8.990064 7.847378 8.914839 42 H 10.885325 4.574227 3.829847 4.517605 6.137534 43 H 10.816960 5.148439 2.784122 4.424753 7.181985 36 37 38 39 40 36 H 0.000000 37 H 5.529373 0.000000 38 H 6.592578 2.209897 0.000000 39 H 8.304796 4.652899 2.449318 0.000000 40 H 6.521694 6.307818 4.943704 4.288407 0.000000 41 H 4.095541 4.776701 4.284276 4.943136 2.476075 42 H 2.678932 7.081435 8.471494 10.381562 8.886901 43 H 3.385866 6.143136 7.773420 9.895046 9.165704 41 42 43 41 H 0.000000 42 H 6.528460 0.000000 43 H 6.793456 1.780319 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3366380 0.0584630 0.0557306 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.4821409401 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.4468949595 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-47478.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= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 564. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 1691 217. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 564. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2334 1509. Error on total polarization charges = 0.00602 SCF Done: E(RPW6B95D3) = -1756.79213802 A.U. after 6 cycles NFock= 6 Conv=0.18D-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 -0.000000573 -0.000000099 -0.000000180 2 9 -0.000000980 0.000001118 0.000000384 3 9 0.000000426 -0.000000179 0.000000012 4 8 -0.000000935 -0.000000132 -0.000000201 5 1 -0.000000829 0.000000224 -0.000000073 6 7 -0.000001376 -0.000000487 -0.000000539 7 7 -0.000000552 -0.000000548 -0.000000412 8 7 -0.000000699 -0.000000579 -0.000000465 9 7 0.000000353 -0.000000039 -0.000000025 10 7 0.000002018 0.000000139 0.000000525 11 6 -0.000000876 -0.000000448 -0.000000466 12 6 -0.000001161 -0.000000549 -0.000000523 13 6 -0.000000391 -0.000000592 -0.000000390 14 6 -0.000000317 -0.000000084 -0.000000190 15 6 -0.000000335 0.000000191 0.000000076 16 6 -0.000000667 0.000000541 0.000000148 17 6 -0.000000640 0.000000758 0.000000286 18 6 -0.000000179 0.000000889 0.000000418 19 6 0.000000195 0.000000505 0.000000317 20 6 0.000000106 0.000000226 0.000000128 21 6 -0.000000028 -0.000000083 -0.000000085 22 6 -0.000000069 -0.000000060 -0.000000012 23 6 -0.000000225 -0.000000048 -0.000000077 24 6 0.000000246 -0.000000043 0.000000070 25 6 0.000000598 0.000000007 0.000000126 26 6 0.000000518 -0.000000038 0.000000125 27 6 0.000000856 0.000000037 0.000000224 28 6 0.000001337 0.000000088 0.000000347 29 6 0.000001457 0.000000079 0.000000372 30 6 0.000001081 0.000000083 0.000000276 31 6 0.000001752 0.000000062 0.000000332 32 1 -0.000000917 -0.000000451 -0.000000424 33 1 -0.000001387 -0.000000521 -0.000000589 34 1 -0.000001042 0.000000532 0.000000057 35 1 -0.000000139 0.000001091 0.000000562 36 1 0.000000372 -0.000000152 -0.000000000 37 1 -0.000000420 -0.000000032 -0.000000108 38 1 0.000000145 -0.000000037 0.000000014 39 1 0.000000806 0.000000018 0.000000158 40 1 0.000001818 0.000000094 0.000000435 41 1 0.000001164 0.000000049 0.000000284 42 1 -0.000000017 -0.000000719 -0.000000376 43 1 -0.000000496 -0.000000809 -0.000000540 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002018 RMS 0.000000593 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= -2.55D-11 DEPred=-1.26D-11 R= 2.02D+00 Trust test= 2.02D+00 RLast= 1.59D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 0 ITU= -1 1 0 Eigenvalues --- 0.00087 0.00358 0.00554 0.00670 0.01105 Eigenvalues --- 0.01195 0.01481 0.01529 0.01614 0.01840 Eigenvalues --- 0.01846 0.01878 0.01957 0.02081 0.02119 Eigenvalues --- 0.02122 0.02127 0.02182 0.02188 0.02217 Eigenvalues --- 0.02226 0.02229 0.02254 0.02257 0.02261 Eigenvalues --- 0.02304 0.02361 0.02427 0.02507 0.02531 Eigenvalues --- 0.02614 0.03426 0.04280 0.05291 0.05419 Eigenvalues --- 0.05610 0.06221 0.06384 0.07202 0.07465 Eigenvalues --- 0.08124 0.08171 0.09304 0.12721 0.13097 Eigenvalues --- 0.15547 0.15725 0.15843 0.15929 0.15978 Eigenvalues --- 0.16001 0.16004 0.16013 0.16040 0.16127 Eigenvalues --- 0.16216 0.16489 0.19810 0.21647 0.22057 Eigenvalues --- 0.22863 0.23062 0.23305 0.23583 0.23722 Eigenvalues --- 0.23926 0.24290 0.24790 0.24904 0.24933 Eigenvalues --- 0.25107 0.25601 0.25863 0.26242 0.26483 Eigenvalues --- 0.27574 0.30609 0.32831 0.34177 0.34699 Eigenvalues --- 0.34908 0.35418 0.35519 0.35799 0.35864 Eigenvalues --- 0.35884 0.35926 0.35974 0.36061 0.36252 Eigenvalues --- 0.36387 0.36504 0.37006 0.38638 0.39908 Eigenvalues --- 0.40584 0.41147 0.41641 0.42413 0.42990 Eigenvalues --- 0.43860 0.44770 0.45074 0.46103 0.46256 Eigenvalues --- 0.46913 0.47265 0.47516 0.47586 0.49587 Eigenvalues --- 0.49879 0.51445 0.52301 0.52645 0.53830 Eigenvalues --- 0.54073 0.54414 0.54627 0.55947 0.56987 Eigenvalues --- 0.60965 0.67532 1.28733 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 43 42 41 40 39 38 37 36 35 34 RFO step: Lambda=-4.43099794D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.72861279D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003119 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34424 0.00000 0.00000 -0.00000 -0.00000 3.34424 R2 3.19374 0.00000 0.00000 -0.00000 -0.00000 3.19374 R3 2.53761 -0.00000 0.00000 -0.00000 -0.00000 2.53761 R4 2.57882 -0.00000 0.00000 -0.00000 -0.00000 2.57882 R5 1.82276 -0.00000 0.00000 -0.00000 -0.00000 1.82276 R6 2.66387 0.00000 0.00000 0.00000 0.00000 2.66387 R7 2.56532 0.00000 0.00000 0.00000 0.00000 2.56532 R8 2.48643 0.00000 0.00000 0.00000 0.00000 2.48643 R9 2.55376 0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48837 -0.00000 0.00000 -0.00000 -0.00000 2.48837 R11 2.54294 -0.00000 0.00000 -0.00000 -0.00000 2.54294 R12 2.71707 0.00000 0.00000 0.00000 0.00000 2.71707 R13 2.52435 -0.00000 0.00000 -0.00000 -0.00000 2.52435 R14 2.53347 0.00000 0.00000 0.00000 0.00000 2.53347 R15 2.18966 0.00000 0.00000 0.00000 0.00000 2.18966 R16 2.03527 -0.00000 0.00000 -0.00000 -0.00000 2.03527 R17 2.03345 -0.00000 0.00000 -0.00000 -0.00000 2.03345 R18 2.91675 -0.00000 0.00000 -0.00000 -0.00000 2.91675 R19 2.04768 -0.00000 0.00000 -0.00000 -0.00000 2.04768 R20 2.05702 -0.00000 0.00000 -0.00000 -0.00000 2.05702 R21 2.95420 -0.00000 0.00000 -0.00000 -0.00000 2.95420 R22 2.77511 -0.00000 0.00000 0.00000 0.00000 2.77511 R23 2.63483 -0.00000 0.00000 0.00000 0.00000 2.63483 R24 2.62753 -0.00000 0.00000 0.00000 0.00000 2.62753 R25 2.61390 -0.00000 0.00000 -0.00000 -0.00000 2.61390 R26 2.03921 -0.00000 0.00000 0.00000 0.00000 2.03921 R27 2.63618 0.00000 0.00000 0.00000 0.00000 2.63618 R28 2.59433 -0.00000 0.00000 -0.00000 -0.00000 2.59433 R29 2.04946 -0.00000 0.00000 -0.00000 -0.00000 2.04946 R30 2.57046 -0.00000 0.00000 -0.00000 -0.00000 2.57046 R31 2.61316 -0.00000 0.00000 0.00000 0.00000 2.61316 R32 2.04186 -0.00000 0.00000 -0.00000 -0.00000 2.04186 R33 2.63261 0.00000 0.00000 0.00000 0.00000 2.63261 R34 2.03518 0.00000 0.00000 -0.00000 -0.00000 2.03518 R35 2.77465 0.00000 0.00000 0.00000 0.00000 2.77465 R36 2.64018 0.00000 0.00000 0.00000 0.00000 2.64018 R37 2.64122 0.00000 0.00000 0.00000 0.00000 2.64122 R38 2.61167 -0.00000 0.00000 -0.00000 -0.00000 2.61167 R39 2.04217 -0.00000 0.00000 -0.00000 -0.00000 2.04217 R40 2.64088 -0.00000 0.00000 -0.00000 -0.00000 2.64088 R41 2.04100 -0.00000 0.00000 -0.00000 -0.00000 2.04100 R42 2.64127 -0.00000 0.00000 -0.00000 -0.00000 2.64127 R43 2.69881 -0.00000 0.00000 -0.00000 -0.00000 2.69881 R44 2.61109 -0.00000 0.00000 -0.00000 -0.00000 2.61109 R45 2.04124 -0.00000 0.00000 -0.00000 -0.00000 2.04124 R46 2.04053 -0.00000 0.00000 -0.00000 -0.00000 2.04053 A1 1.55286 -0.00000 0.00000 -0.00000 -0.00000 1.55286 A2 1.89948 0.00000 0.00000 0.00000 0.00000 1.89948 A3 1.78828 0.00000 0.00000 -0.00000 -0.00000 1.78828 A4 1.78391 0.00000 0.00000 0.00000 0.00000 1.78391 A5 1.91521 -0.00000 0.00000 0.00000 0.00000 1.91521 A6 2.10281 -0.00000 0.00000 0.00000 0.00000 2.10281 A7 2.25650 0.00000 0.00000 0.00000 0.00000 2.25650 A8 1.95894 -0.00000 0.00000 0.00000 0.00000 1.95894 A9 2.01197 -0.00000 0.00000 -0.00000 -0.00000 2.01197 A10 2.15007 0.00000 0.00000 0.00000 0.00000 2.15007 A11 2.12112 0.00000 0.00000 0.00000 0.00000 2.12112 A12 1.92524 0.00000 0.00000 -0.00000 -0.00000 1.92524 A13 2.21875 0.00000 0.00000 0.00000 0.00000 2.21875 A14 2.13919 -0.00000 0.00000 -0.00000 -0.00000 2.13919 A15 1.93450 0.00000 0.00000 0.00000 0.00000 1.93450 A16 1.87756 -0.00000 0.00000 -0.00000 -0.00000 1.87756 A17 1.91910 0.00000 0.00000 0.00000 0.00000 1.91910 A18 1.92570 -0.00000 0.00000 0.00000 0.00000 1.92570 A19 1.88581 -0.00000 0.00000 -0.00000 -0.00000 1.88581 A20 1.92151 -0.00000 0.00000 -0.00000 -0.00000 1.92151 A21 1.83263 -0.00000 0.00000 -0.00000 -0.00000 1.83263 A22 1.94308 0.00000 0.00000 0.00000 0.00000 1.94308 A23 1.95931 -0.00000 0.00000 -0.00000 -0.00000 1.95931 A24 1.91532 0.00000 0.00000 0.00000 0.00000 1.91532 A25 1.97051 0.00000 0.00000 0.00000 0.00000 1.97051 A26 1.84495 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2.04357 A45 2.01020 0.00000 0.00000 0.00000 0.00000 2.01020 A46 1.96628 0.00000 0.00000 -0.00000 -0.00000 1.96628 A47 2.19193 -0.00000 0.00000 -0.00000 -0.00000 2.19193 A48 2.12377 -0.00000 0.00000 0.00000 0.00000 2.12377 A49 1.94757 0.00000 0.00000 0.00000 0.00000 1.94758 A50 2.10236 -0.00000 0.00000 -0.00000 -0.00000 2.10236 A51 2.23321 0.00000 0.00000 0.00000 0.00000 2.23321 A52 1.99908 -0.00000 0.00000 -0.00000 -0.00000 1.99908 A53 2.09328 -0.00000 0.00000 -0.00000 -0.00000 2.09328 A54 2.19076 0.00000 0.00000 0.00000 0.00000 2.19076 A55 2.12246 0.00000 0.00000 0.00000 0.00000 2.12246 A56 2.08037 0.00000 0.00000 -0.00000 -0.00000 2.08037 A57 2.08036 -0.00000 0.00000 -0.00000 -0.00000 2.08036 A58 2.10554 -0.00000 0.00000 0.00000 0.00000 2.10554 A59 2.10441 0.00000 0.00000 0.00000 0.00000 2.10442 A60 2.07321 -0.00000 0.00000 -0.00000 -0.00000 2.07321 A61 2.08986 -0.00000 0.00000 0.00000 0.00000 2.08986 A62 2.10170 -0.00000 0.00000 -0.00000 -0.00000 2.10170 A63 2.09162 0.00000 0.00000 0.00000 0.00000 2.09162 A64 2.09527 0.00000 0.00000 -0.00000 -0.00000 2.09527 A65 2.09238 -0.00000 0.00000 -0.00000 -0.00000 2.09238 A66 2.09554 -0.00000 0.00000 0.00000 0.00000 2.09554 A67 2.09022 -0.00000 0.00000 0.00000 0.00000 2.09022 A68 2.09117 0.00000 0.00000 0.00000 0.00000 2.09117 A69 2.10179 -0.00000 0.00000 -0.00000 -0.00000 2.10179 A70 2.10512 -0.00000 0.00000 0.00000 0.00000 2.10512 A71 2.07568 0.00000 0.00000 -0.00000 -0.00000 2.07568 A72 2.10239 -0.00000 0.00000 -0.00000 -0.00000 2.10239 A73 3.14039 0.00000 0.00000 0.00000 0.00000 3.14039 A74 3.14133 -0.00000 0.00000 0.00000 0.00000 3.14133 D1 -0.00331 0.00000 0.00000 0.00000 0.00000 -0.00331 D2 3.08612 0.00000 0.00000 0.00000 0.00000 3.08612 D3 -0.00231 -0.00000 0.00000 0.00000 0.00000 -0.00231 D4 3.13036 -0.00000 0.00000 0.00000 0.00000 3.13036 D5 -2.86312 0.00000 0.00000 0.00000 0.00000 -2.86312 D6 -0.79163 0.00000 0.00000 0.00000 0.00000 -0.79163 D7 1.27285 -0.00000 0.00000 -0.00000 -0.00000 1.27285 D8 0.00409 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0.00000 -0.00000 -0.00000 0.00822 D27 -3.08352 -0.00000 0.00000 -0.00000 -0.00000 -3.08352 D28 -0.01022 0.00000 0.00000 0.00000 0.00000 -0.01022 D29 -3.14069 0.00000 0.00000 -0.00000 -0.00000 -3.14069 D30 1.21083 0.00000 0.00000 0.00000 0.00000 1.21083 D31 -0.87924 -0.00000 0.00000 0.00000 0.00000 -0.87924 D32 -2.93236 0.00000 0.00000 0.00000 0.00000 -2.93236 D33 -2.99446 0.00000 0.00000 0.00000 0.00000 -2.99446 D34 1.19865 -0.00000 0.00000 0.00000 0.00000 1.19865 D35 -0.85447 0.00000 0.00000 0.00000 0.00000 -0.85447 D36 -0.89297 0.00000 0.00000 0.00000 0.00000 -0.89297 D37 -2.98304 -0.00000 0.00000 0.00000 0.00000 -2.98304 D38 1.24702 0.00000 0.00000 0.00000 0.00000 1.24702 D39 -0.07081 -0.00000 0.00000 0.00000 0.00000 -0.07081 D40 -3.11477 -0.00000 0.00000 0.00000 0.00000 -3.11477 D41 1.95042 -0.00000 0.00000 0.00000 0.00000 1.95042 D42 -1.09354 -0.00000 0.00000 0.00000 0.00000 -1.09354 D43 -2.20289 0.00000 0.00000 0.00000 0.00000 -2.20289 D44 1.03634 0.00000 0.00000 0.00000 0.00000 1.03634 D45 0.08882 -0.00000 0.00000 -0.00000 -0.00000 0.08882 D46 -3.02962 -0.00000 0.00000 -0.00000 -0.00000 -3.02962 D47 -1.97870 -0.00000 0.00000 -0.00000 -0.00000 -1.97871 D48 1.18604 -0.00000 0.00000 -0.00000 -0.00000 1.18604 D49 2.21045 -0.00000 0.00000 -0.00000 -0.00000 2.21045 D50 -0.90800 -0.00000 0.00000 -0.00000 -0.00000 -0.90800 D51 -3.07612 -0.00000 0.00000 -0.00000 -0.00000 -3.07612 D52 -0.01163 0.00000 0.00000 0.00000 0.00000 -0.01163 D53 -0.02989 -0.00000 0.00000 -0.00000 -0.00000 -0.02989 D54 3.03459 -0.00000 0.00000 0.00000 0.00000 3.03459 D55 0.05172 -0.00000 0.00000 0.00000 0.00000 0.05172 D56 3.13505 0.00000 0.00000 0.00000 0.00000 3.13505 D57 -2.99332 -0.00000 0.00000 0.00000 0.00000 -2.99332 D58 0.09000 0.00000 0.00000 0.00000 0.00000 0.09000 D59 3.13999 -0.00000 0.00000 -0.00000 -0.00000 3.13999 D60 -0.06866 -0.00000 0.00000 -0.00000 -0.00000 -0.06866 D61 0.07263 -0.00000 0.00000 -0.00000 -0.00000 0.07263 D62 -3.13603 -0.00000 0.00000 -0.00000 -0.00000 -3.13603 D63 -3.10264 0.00000 0.00000 0.00000 0.00000 -3.10264 D64 0.10828 0.00000 0.00000 0.00000 0.00000 0.10828 D65 0.10687 0.00000 0.00000 0.00000 0.00000 0.10687 D66 -2.96539 0.00000 0.00000 0.00000 0.00000 -2.96539 D67 -0.04617 -0.00000 0.00000 -0.00000 -0.00000 -0.04617 D68 3.02264 -0.00000 0.00000 -0.00000 -0.00000 3.02264 D69 3.03001 0.00000 0.00000 -0.00000 -0.00000 3.03001 D70 -0.05150 0.00000 0.00000 -0.00000 -0.00000 -0.05150 D71 0.09394 -0.00000 0.00000 0.00000 0.00000 0.09394 D72 -3.10423 -0.00000 0.00000 0.00000 0.00000 -3.10423 D73 -3.07043 -0.00000 0.00000 0.00000 0.00000 -3.07043 D74 0.01459 -0.00000 0.00000 0.00000 0.00000 0.01459 D75 0.00763 0.00000 0.00000 -0.00000 -0.00000 0.00762 D76 3.13737 -0.00000 0.00000 0.00000 0.00000 3.13738 D77 -3.12421 -0.00000 0.00000 -0.00001 -0.00001 -3.12421 D78 0.00554 -0.00000 0.00000 -0.00000 -0.00000 0.00554 D79 -3.06102 -0.00000 0.00000 -0.00005 -0.00005 -3.06107 D80 0.08042 -0.00000 0.00000 -0.00005 -0.00005 0.08037 D81 0.09300 -0.00000 0.00000 -0.00005 -0.00005 0.09295 D82 -3.04874 -0.00000 0.00000 -0.00005 -0.00005 -3.04880 D83 -3.13844 0.00000 0.00000 -0.00000 -0.00000 -3.13844 D84 0.01038 -0.00000 0.00000 -0.00001 -0.00001 0.01037 D85 0.00331 0.00000 0.00000 -0.00000 -0.00000 0.00330 D86 -3.13106 -0.00000 0.00000 -0.00001 -0.00001 -3.13107 D87 3.13867 0.00000 0.00000 0.00000 0.00000 3.13867 D88 -0.00176 -0.00000 0.00000 0.00000 0.00000 -0.00176 D89 -0.00307 0.00000 0.00000 0.00000 0.00000 -0.00307 D90 3.13968 -0.00000 0.00000 0.00000 0.00000 3.13969 D91 -0.00119 -0.00000 0.00000 0.00000 0.00000 -0.00119 D92 -3.14033 -0.00000 0.00000 -0.00000 -0.00000 -3.14033 D93 3.13330 0.00000 0.00000 0.00000 0.00000 3.13331 D94 -0.00583 0.00000 0.00000 0.00000 0.00000 -0.00583 D95 -0.00119 0.00000 0.00000 0.00000 0.00000 -0.00119 D96 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 D97 3.13796 0.00000 0.00000 0.00000 0.00000 3.13796 D98 -0.00250 0.00000 0.00000 0.00000 0.00000 -0.00250 D99 0.00142 0.00000 0.00000 -0.00000 -0.00000 0.00142 D100 -3.14100 0.00000 0.00000 -0.00000 -0.00000 -3.14100 D101 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D102 -0.00054 0.00000 0.00000 0.00000 0.00000 -0.00054 D103 0.00073 -0.00000 0.00000 -0.00000 -0.00000 0.00073 D104 3.14114 0.00000 0.00000 -0.00000 -0.00000 3.14114 D105 -3.14003 -0.00000 0.00000 -0.00000 -0.00000 -3.14003 D106 0.00038 0.00000 0.00000 -0.00000 -0.00000 0.00038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000191 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-5.368333D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230424 5.330084 7.763597 2 9 0 -0.203580 7.355428 1.467816 3 9 0 3.054932 10.102380 4.835540 4 8 0 2.795745 5.892482 5.092401 5 1 0 1.848585 5.713661 5.056490 6 7 0 4.825376 6.250012 1.486283 7 7 0 4.794778 8.246446 2.543003 8 7 0 4.713262 7.233243 3.433530 9 7 0 1.924307 7.702738 8.770838 10 7 0 -0.168175 9.200036 15.905341 11 6 0 4.864256 7.603939 1.395708 12 6 0 4.719670 6.055154 2.783237 13 6 0 4.478086 7.503270 4.826039 14 6 0 2.992692 7.285281 5.184378 15 6 0 2.086294 8.055939 4.170265 16 6 0 1.291248 7.347092 3.270550 17 6 0 0.557313 8.048032 2.330702 18 6 0 0.529599 9.442642 2.312420 19 6 0 1.357715 10.111254 3.179559 20 6 0 2.140999 9.441472 4.067297 21 6 0 2.641612 7.810411 6.510102 22 6 0 2.259318 7.094469 7.629693 23 6 0 1.765551 5.490817 9.380488 24 6 0 1.654981 6.829082 9.751420 25 6 0 1.266452 7.316553 11.080809 26 6 0 1.070454 6.442317 12.152842 27 6 0 0.701231 6.922705 13.394985 28 6 0 0.523252 8.296111 13.582259 29 6 0 0.719719 9.179047 12.516712 30 6 0 1.088513 8.688658 11.278697 31 6 0 0.141665 8.795878 14.864533 32 1 0 4.952239 8.129955 0.460008 33 1 0 4.647785 5.110996 3.294408 34 1 0 1.281012 6.268621 3.235137 35 1 0 -0.185323 9.941261 1.667081 36 1 0 2.660963 8.883477 6.635186 37 1 0 1.585632 4.618594 9.986066 38 1 0 1.211399 5.378265 12.027258 39 1 0 0.551796 6.243775 14.221562 40 1 0 0.581640 10.239933 12.665842 41 1 0 1.242862 9.360576 10.447630 42 1 0 4.763424 8.531822 5.012634 43 1 0 5.075300 6.832096 5.440655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.047216 0.000000 3 F 5.659342 5.431870 0.000000 4 O 2.787682 4.926842 4.225684 0.000000 5 H 2.760681 4.448074 4.556857 0.964561 0.000000 6 N 6.854541 5.149047 5.403030 4.153471 4.679246 7 N 6.506589 5.189752 3.424512 4.004587 4.627384 8 N 5.341909 5.296631 3.598283 2.868165 3.626225 9 N 2.595714 7.614634 4.745858 4.191340 4.214088 10 N 9.328333 14.554929 11.564737 11.689500 11.572368 11 C 7.256549 5.074438 4.620423 4.568738 5.105757 12 C 5.614808 5.259224 4.833564 3.010015 3.677965 13 C 4.289985 5.763463 2.963247 2.344325 3.189057 14 C 3.325090 4.902439 2.839298 1.409658 1.948159 15 C 4.512549 3.610743 2.359825 2.456462 2.515585 16 C 5.013766 2.341886 3.626484 2.774625 2.483607 17 C 6.301023 1.342844 4.090558 4.157398 3.814000 18 C 7.037135 2.367988 3.630247 5.046518 4.814036 19 C 6.680915 3.600317 2.371265 4.850251 4.806522 20 C 5.529390 4.075037 1.364650 3.751648 3.867892 21 C 2.809333 5.807475 2.868469 2.389997 2.671748 22 C 1.769695 6.640985 4.181845 2.858387 2.949017 23 C 1.690052 8.364486 6.601937 4.428354 4.330532 24 C 2.555302 8.505844 6.069615 4.887230 4.829494 25 C 3.984870 9.724820 7.068442 6.342534 6.261034 26 C 4.674191 10.799384 8.418855 7.288948 7.175976 27 C 6.048752 11.969264 9.429440 8.624457 8.503453 28 C 6.750450 12.172629 9.283162 9.111495 9.006347 29 C 6.299909 11.236377 8.081223 8.380441 8.302900 30 C 4.993988 9.985008 6.883291 7.000250 6.938601 31 C 8.173000 13.478357 10.524960 10.534155 10.421676 32 H 8.281907 5.310183 5.160960 5.578156 6.049694 33 H 5.085793 5.648864 5.461336 2.696953 3.362092 34 H 4.721143 2.551192 4.517277 2.425970 1.986819 35 H 8.016627 2.593563 4.534792 6.083765 5.787701 36 H 3.753036 6.102642 2.208996 3.368145 3.633176 37 H 2.421021 9.124260 7.665421 5.199531 5.056583 38 H 4.384009 10.835735 8.799812 7.132098 7.007860 39 H 6.734830 12.824367 10.452365 9.407460 9.271528 40 H 7.131417 11.590199 8.212778 9.008862 8.943966 41 H 4.942083 9.313961 5.943856 6.566399 6.536916 42 H 4.922907 6.214560 2.327436 3.293059 4.054656 43 H 3.968050 6.627511 3.891376 2.490086 3.436593 6 7 8 9 10 6 N 0.000000 7 N 2.259058 0.000000 8 N 2.184281 1.351394 0.000000 9 N 7.974419 6.879038 6.040328 0.000000 10 N 15.541797 14.286089 13.536720 7.584294 0.000000 11 C 1.357510 1.316787 2.076760 7.940126 15.440284 12 C 1.315764 2.205701 1.345666 6.810283 14.351688 13 C 3.584025 2.421747 1.437812 4.703511 12.133330 14 C 4.255163 3.338894 2.455308 3.765424 11.340037 15 C 4.238832 3.165464 2.849661 4.616954 12.004317 16 C 4.108193 3.689565 3.427784 5.548010 12.853065 17 C 4.707682 4.247417 4.376302 6.592667 13.642738 18 C 5.415633 4.435742 4.862239 6.832542 13.612981 19 C 5.459033 3.961832 4.427996 6.114276 12.849288 20 C 4.904379 3.285438 3.448837 5.019308 12.063576 21 C 5.695825 4.534769 3.753685 2.374247 9.904367 22 C 6.711128 5.799140 4.863012 1.335828 8.877640 23 C 8.500434 7.970001 6.862315 2.299885 7.750569 24 C 8.871258 7.989276 7.030801 1.340654 6.842227 25 C 10.288750 9.284822 8.388582 2.432668 5.374177 26 C 11.309814 10.463005 9.482722 3.708864 4.818763 27 C 12.620550 11.673686 10.743529 4.846349 3.499141 28 C 13.000286 11.836958 11.030983 5.046268 2.586864 29 C 12.128728 10.814376 10.111317 4.202629 3.503085 30 C 10.761158 9.499701 8.763772 2.821338 4.821474 31 C 14.401256 13.182316 12.410043 6.442506 1.158718 32 H 2.145581 2.092183 3.114969 8.855551 16.307116 33 H 2.144345 3.227579 2.127810 6.642722 14.104941 34 H 3.952386 4.091136 3.570742 5.754521 13.085390 35 H 6.226163 5.333014 5.869399 7.741116 14.257551 36 H 6.175032 4.658856 4.145577 2.549081 9.697423 37 H 9.241417 8.880266 7.717136 3.332180 7.687865 38 H 11.177341 10.536517 9.463412 4.063950 5.616822 39 H 13.433200 12.585799 11.605106 5.807129 3.477492 40 H 12.606003 11.144344 10.552065 4.838509 3.483958 41 H 10.139810 8.737306 8.109674 2.454470 5.639452 42 H 4.200672 2.486263 2.045090 4.782474 11.975736 43 H 4.004790 3.236583 2.078591 4.666572 11.941978 11 12 13 14 15 11 C 0.000000 12 C 2.084437 0.000000 13 C 3.453467 2.515639 0.000000 14 C 4.237725 3.203302 1.543477 0.000000 15 C 3.952157 3.586315 2.540896 1.563297 0.000000 16 C 4.043191 3.696033 3.549630 2.561537 1.394291 17 C 4.429581 4.636978 4.679309 3.828358 2.392036 18 C 4.796920 5.408645 5.066556 4.355362 2.792459 19 C 4.665252 5.283158 4.387390 3.831263 2.395129 20 C 4.234388 4.445842 3.129584 2.573405 1.390431 21 C 5.580305 4.613976 2.510586 1.468524 2.417333 22 C 6.775532 5.533682 3.598684 2.560042 3.594719 23 C 8.821790 7.250450 5.670169 4.725814 5.816284 24 C 8.984307 7.651592 5.716978 4.780739 5.730664 25 C 10.335761 9.075546 7.033605 6.144004 6.998175 26 C 11.465524 10.062612 8.149823 7.277711 8.207146 27 C 12.719179 11.380233 9.382352 8.532077 9.396706 28 C 12.955132 11.800453 9.640576 8.811602 9.543921 29 C 11.972255 10.977197 8.722385 7.906699 8.531828 30 C 10.635146 9.606950 7.384521 6.537285 7.205950 31 C 14.322459 13.207097 11.011210 10.203709 10.894791 32 H 1.077018 3.123504 4.436190 5.183914 4.688830 33 H 3.141129 1.076057 2.845640 3.322474 4.000132 34 H 4.243373 3.474788 3.778440 2.786214 2.171969 35 H 5.570903 6.356618 6.137605 5.433727 3.870479 36 H 5.826135 5.203383 2.912030 2.183832 2.662874 37 H 9.667260 7.985402 6.581301 5.669854 6.774183 38 H 11.459793 9.910503 8.188068 7.323574 8.346720 39 H 13.599629 12.175469 10.260504 9.418780 10.327982 40 H 12.341199 11.502241 9.172466 8.397348 8.899924 41 H 9.906440 9.041954 6.746743 5.922042 6.466743 42 H 3.735410 3.332568 1.083584 2.172291 2.846590 43 H 4.123334 2.791413 1.088527 2.146697 3.470712 16 17 18 19 20 16 C 0.000000 17 C 1.383217 0.000000 18 C 2.426819 1.395005 0.000000 19 C 2.766458 2.370251 1.372861 0.000000 20 C 2.396520 2.732307 2.382478 1.360228 0.000000 21 C 3.540175 4.676339 4.974465 4.246738 2.979642 22 C 4.472483 5.646716 6.064588 5.451383 4.267680 23 C 6.403285 7.595964 8.191586 7.743790 6.631639 24 C 6.511706 7.599854 7.964666 7.351896 6.274556 25 C 7.810358 8.809217 9.052505 8.381433 7.380343 26 C 8.930984 9.965745 10.301863 9.698630 8.690054 27 C 10.150488 11.122295 11.366740 10.721602 9.768464 28 C 10.383728 11.254343 11.328011 10.592792 9.719231 29 C 9.443210 10.249897 10.209466 9.405237 8.572136 30 C 8.122273 8.986612 9.015265 8.227532 7.326578 31 C 11.740569 12.563000 12.574750 11.821490 10.999747 32 H 4.681333 4.777194 4.971350 4.923627 4.757697 33 H 4.033242 5.127072 6.056973 5.986680 5.063039 34 H 1.079101 2.123215 3.389754 3.843800 3.391025 35 H 3.388375 2.139210 1.084526 2.167361 3.379733 36 H 3.944283 4.863321 4.851977 3.891946 2.678764 37 H 7.254621 8.451218 9.125321 8.749274 7.655091 38 H 8.975667 10.078626 10.552824 10.035157 8.985255 39 H 11.031263 12.026967 12.331298 11.727435 10.763825 40 H 9.856144 10.565044 10.384205 9.518845 8.775199 41 H 7.454323 8.250895 8.166830 7.307637 6.443744 42 H 4.061335 5.011804 5.103530 4.177753 2.932276 43 H 4.392451 5.618052 6.104441 5.448474 4.159938 21 22 23 24 25 21 C 0.000000 22 C 1.382826 0.000000 23 C 3.793036 2.425034 0.000000 24 C 3.527406 2.222022 1.393115 0.000000 25 C 4.798575 3.597958 2.544308 1.468283 0.000000 26 C 6.015042 4.722031 3.012384 2.501616 1.397126 27 C 7.207962 5.974591 4.393093 3.767489 2.414540 28 C 7.398565 6.315926 5.202679 4.255386 2.787317 29 C 6.453387 5.531617 4.953050 3.747518 2.414461 30 C 5.091457 4.150598 3.779917 2.472142 1.397675 31 C 8.775956 7.728012 6.605693 5.683514 4.215462 32 H 6.484191 7.728417 9.833361 9.944572 11.271559 33 H 4.653199 5.332320 6.744769 7.321318 8.770743 34 H 3.867007 4.577251 6.213300 6.551024 7.915361 35 H 5.998911 7.045086 9.116414 8.856010 9.880031 36 H 1.080505 2.085884 4.455175 3.865677 4.915635 37 H 4.835817 3.483720 1.076972 2.223989 2.929048 38 H 6.196762 4.835501 2.706501 2.735155 2.157721 39 H 8.141763 6.862365 5.047390 4.641311 3.394985 40 H 6.931032 6.170198 5.894854 4.613006 3.395210 41 H 4.456864 3.756221 4.048090 2.657633 2.139977 42 H 2.695353 3.896861 6.108445 5.917587 7.108335 43 H 2.832606 3.576378 5.317495 5.502843 6.823001 26 27 28 29 30 26 C 0.000000 27 C 1.382035 0.000000 28 C 2.404001 1.397495 0.000000 29 C 2.783004 2.421319 1.397700 0.000000 30 C 2.410499 2.783389 2.404165 1.381727 0.000000 31 C 3.708796 2.445702 1.428146 2.448107 3.710288 32 H 12.435382 13.669022 13.850523 12.821035 11.501503 33 H 9.645805 10.994510 11.532416 10.818024 9.445473 34 H 8.921882 10.197377 10.571086 9.743371 8.401935 35 H 11.125231 12.142545 12.049069 10.913962 9.776238 36 H 6.239672 7.306166 7.292231 6.200656 4.906399 37 H 2.878592 4.208542 5.252180 5.286938 4.299238 38 H 1.080668 2.125146 3.377189 3.863581 3.396197 39 H 2.141969 1.080049 2.149792 3.398608 3.863415 40 H 3.863159 3.398522 2.149807 1.080178 2.141855 41 H 3.384334 3.863093 3.387746 2.141899 1.079801 42 H 8.305818 9.452749 9.564156 8.548779 7.265887 43 H 7.825865 9.078108 9.441938 8.634225 7.309174 31 32 33 34 35 31 C 0.000000 32 H 15.201165 0.000000 33 H 12.951883 4.152184 0.000000 34 H 11.955250 4.964254 3.560727 0.000000 35 H 13.251097 5.579641 7.024143 4.254083 0.000000 36 H 8.606782 6.629522 5.416629 4.505782 5.822569 37 H 6.582871 10.696237 7.375468 6.956323 10.033572 38 H 4.568866 12.464628 9.388443 8.837363 11.406360 39 H 2.663615 14.570585 11.724462 11.010628 13.108384 40 H 2.667043 13.135316 11.430805 10.256639 11.029514 41 H 4.586999 10.725040 8.990051 7.847401 8.914872 42 H 10.885324 4.574227 3.829846 4.517606 6.137535 43 H 10.816962 5.148439 2.784122 4.424753 7.181986 36 37 38 39 40 36 H 0.000000 37 H 5.529373 0.000000 38 H 6.592586 2.209891 0.000000 39 H 8.304801 4.652898 2.449317 0.000000 40 H 6.521685 6.307825 4.943704 4.288407 0.000000 41 H 4.095529 4.776707 4.284276 4.943136 2.476075 42 H 2.678932 7.081436 8.471526 10.381585 8.886875 43 H 3.385866 6.143137 7.773461 9.895076 9.165678 41 42 43 41 H 0.000000 42 H 6.528427 0.000000 43 H 6.793422 1.780319 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3366378 0.0584630 0.0557307 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.4822366191 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.4469906392 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-47478.chk" B after Tr= 0.000045 -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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 361. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3186 993. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 361. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3186 993. Error on total polarization charges = 0.00602 SCF Done: E(RPW6B95D3) = -1756.79213802 A.U. after 5 cycles NFock= 5 Conv=0.50D-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 -0.000000565 -0.000000074 -0.000000176 2 9 -0.000000990 0.000001129 0.000000391 3 9 0.000000468 -0.000000113 0.000000035 4 8 -0.000000821 -0.000000045 -0.000000219 5 1 -0.000000915 0.000000227 -0.000000083 6 7 -0.000001330 -0.000000482 -0.000000535 7 7 -0.000000519 -0.000000543 -0.000000395 8 7 -0.000000697 -0.000000565 -0.000000441 9 7 0.000000349 -0.000000042 0.000000048 10 7 0.000002026 0.000000128 0.000000500 11 6 -0.000000935 -0.000000484 -0.000000448 12 6 -0.000001186 -0.000000526 -0.000000541 13 6 -0.000000385 -0.000000602 -0.000000397 14 6 -0.000000377 -0.000000174 -0.000000147 15 6 -0.000000343 0.000000229 0.000000011 16 6 -0.000000696 0.000000524 0.000000141 17 6 -0.000000609 0.000000852 0.000000303 18 6 -0.000000172 0.000000824 0.000000407 19 6 0.000000149 0.000000473 0.000000282 20 6 0.000000087 0.000000179 0.000000116 21 6 0.000000015 -0.000000142 -0.000000063 22 6 -0.000000022 -0.000000073 -0.000000071 23 6 -0.000000268 -0.000000055 -0.000000049 24 6 0.000000222 -0.000000030 0.000000013 25 6 0.000000630 -0.000000001 0.000000146 26 6 0.000000511 -0.000000010 0.000000121 27 6 0.000000896 0.000000040 0.000000201 28 6 0.000001342 0.000000075 0.000000344 29 6 0.000001430 0.000000062 0.000000359 30 6 0.000001085 0.000000056 0.000000253 31 6 0.000001721 0.000000097 0.000000408 32 1 -0.000000912 -0.000000447 -0.000000433 33 1 -0.000001397 -0.000000549 -0.000000585 34 1 -0.000001036 0.000000537 0.000000054 35 1 -0.000000127 0.000001095 0.000000561 36 1 0.000000371 -0.000000140 0.000000005 37 1 -0.000000426 -0.000000031 -0.000000095 38 1 0.000000170 -0.000000050 0.000000006 39 1 0.000000808 0.000000015 0.000000182 40 1 0.000001804 0.000000112 0.000000443 41 1 0.000001149 0.000000050 0.000000265 42 1 -0.000000019 -0.000000698 -0.000000371 43 1 -0.000000487 -0.000000827 -0.000000545 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002026 RMS 0.000000593 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 0.000000013 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= 3.14D-11 DEPred=-5.37D-12 R=-5.84D+00 Trust test=-5.84D+00 RLast= 1.05D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 ITU= 0 -1 1 0 Eigenvalues --- 0.00092 0.00350 0.00557 0.00668 0.01100 Eigenvalues --- 0.01192 0.01478 0.01530 0.01614 0.01840 Eigenvalues --- 0.01851 0.01878 0.01956 0.02082 0.02119 Eigenvalues --- 0.02122 0.02137 0.02182 0.02188 0.02218 Eigenvalues --- 0.02226 0.02230 0.02254 0.02258 0.02261 Eigenvalues --- 0.02304 0.02360 0.02427 0.02507 0.02531 Eigenvalues --- 0.02614 0.03425 0.04282 0.05286 0.05420 Eigenvalues --- 0.05610 0.06207 0.06381 0.07185 0.07464 Eigenvalues --- 0.08124 0.08168 0.09302 0.12722 0.13098 Eigenvalues --- 0.15540 0.15721 0.15839 0.15929 0.15977 Eigenvalues --- 0.16001 0.16004 0.16013 0.16038 0.16127 Eigenvalues --- 0.16215 0.16496 0.19812 0.21610 0.22057 Eigenvalues --- 0.22860 0.23061 0.23307 0.23580 0.23722 Eigenvalues --- 0.23926 0.24299 0.24790 0.24903 0.24932 Eigenvalues --- 0.25110 0.25615 0.25863 0.26242 0.26494 Eigenvalues --- 0.27574 0.30618 0.32833 0.34204 0.34698 Eigenvalues --- 0.34909 0.35417 0.35518 0.35798 0.35864 Eigenvalues --- 0.35884 0.35926 0.35975 0.36061 0.36253 Eigenvalues --- 0.36390 0.36505 0.37021 0.38611 0.39930 Eigenvalues --- 0.40553 0.41157 0.41650 0.42418 0.42990 Eigenvalues --- 0.43861 0.44767 0.45071 0.46105 0.46260 Eigenvalues --- 0.46913 0.47265 0.47513 0.47581 0.49586 Eigenvalues --- 0.49892 0.51446 0.52303 0.52653 0.53808 Eigenvalues --- 0.54052 0.54415 0.54618 0.55950 0.56991 Eigenvalues --- 0.60966 0.67584 1.28731 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 44 43 42 41 40 39 38 37 36 35 RFO step: Lambda=-3.61347410D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.21647235D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002795 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34424 0.00000 0.00000 0.00000 0.00000 3.34424 R2 3.19374 0.00000 0.00000 0.00000 0.00000 3.19374 R3 2.53761 -0.00000 0.00000 0.00000 0.00000 2.53761 R4 2.57882 0.00000 0.00000 0.00000 0.00000 2.57882 R5 1.82276 0.00000 0.00000 0.00000 0.00000 1.82276 R6 2.66387 -0.00000 0.00000 -0.00000 -0.00000 2.66387 R7 2.56532 0.00000 0.00000 -0.00000 -0.00000 2.56532 R8 2.48643 -0.00000 0.00000 -0.00000 -0.00000 2.48643 R9 2.55376 -0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48837 -0.00000 0.00000 0.00000 0.00000 2.48837 R11 2.54294 0.00000 0.00000 0.00000 0.00000 2.54294 R12 2.71707 -0.00000 0.00000 -0.00000 -0.00000 2.71707 R13 2.52435 0.00000 0.00000 0.00000 0.00000 2.52435 R14 2.53347 0.00000 0.00000 -0.00000 -0.00000 2.53347 R15 2.18966 -0.00000 0.00000 -0.00000 -0.00000 2.18966 R16 2.03527 0.00000 0.00000 0.00000 0.00000 2.03527 R17 2.03345 0.00000 0.00000 0.00000 0.00000 2.03345 R18 2.91675 -0.00000 0.00000 0.00000 0.00000 2.91675 R19 2.04768 -0.00000 0.00000 0.00000 0.00000 2.04768 R20 2.05702 0.00000 0.00000 0.00000 0.00000 2.05702 R21 2.95420 0.00000 0.00000 0.00000 0.00000 2.95420 R22 2.77511 -0.00000 0.00000 -0.00000 -0.00000 2.77511 R23 2.63483 -0.00000 0.00000 -0.00000 -0.00000 2.63483 R24 2.62753 0.00000 0.00000 -0.00000 -0.00000 2.62753 R25 2.61390 -0.00000 0.00000 0.00000 0.00000 2.61390 R26 2.03921 -0.00000 0.00000 -0.00000 -0.00000 2.03921 R27 2.63618 -0.00000 0.00000 -0.00000 -0.00000 2.63618 R28 2.59433 -0.00000 0.00000 -0.00000 -0.00000 2.59433 R29 2.04946 -0.00000 0.00000 -0.00000 -0.00000 2.04946 R30 2.57046 -0.00000 0.00000 0.00000 0.00000 2.57046 R31 2.61316 0.00000 0.00000 -0.00000 -0.00000 2.61316 R32 2.04186 -0.00000 0.00000 -0.00000 -0.00000 2.04186 R33 2.63261 0.00000 0.00000 -0.00000 -0.00000 2.63261 R34 2.03518 0.00000 0.00000 0.00000 0.00000 2.03518 R35 2.77465 0.00000 0.00000 -0.00000 -0.00000 2.77465 R36 2.64018 0.00000 0.00000 -0.00000 -0.00000 2.64018 R37 2.64122 0.00000 0.00000 -0.00000 -0.00000 2.64122 R38 2.61167 0.00000 0.00000 0.00000 0.00000 2.61167 R39 2.04217 0.00000 0.00000 0.00000 0.00000 2.04217 R40 2.64088 -0.00000 0.00000 -0.00000 -0.00000 2.64088 R41 2.04100 0.00000 0.00000 0.00000 0.00000 2.04100 R42 2.64127 -0.00000 0.00000 0.00000 0.00000 2.64127 R43 2.69881 -0.00000 0.00000 0.00000 0.00000 2.69881 R44 2.61109 0.00000 0.00000 0.00000 0.00000 2.61109 R45 2.04124 0.00000 0.00000 0.00000 0.00000 2.04124 R46 2.04053 0.00000 0.00000 0.00000 0.00000 2.04053 A1 1.55286 0.00000 0.00000 0.00000 0.00000 1.55286 A2 1.89948 -0.00000 0.00000 -0.00000 -0.00000 1.89948 A3 1.78828 -0.00000 0.00000 -0.00000 -0.00000 1.78828 A4 1.78391 -0.00000 0.00000 0.00000 0.00000 1.78391 A5 1.91521 0.00000 0.00000 -0.00000 -0.00000 1.91521 A6 2.10281 0.00000 0.00000 -0.00000 -0.00000 2.10281 A7 2.25650 -0.00000 0.00000 -0.00000 -0.00000 2.25650 A8 1.95894 0.00000 0.00000 -0.00000 -0.00000 1.95894 A9 2.01197 0.00000 0.00000 0.00000 0.00000 2.01197 A10 2.15007 -0.00000 0.00000 -0.00000 -0.00000 2.15007 A11 2.12112 -0.00000 0.00000 -0.00000 -0.00000 2.12112 A12 1.92524 0.00000 0.00000 0.00000 0.00000 1.92524 A13 2.21875 -0.00000 0.00000 -0.00000 -0.00000 2.21875 A14 2.13919 0.00000 0.00000 0.00000 0.00000 2.13919 A15 1.93450 -0.00000 0.00000 -0.00000 -0.00000 1.93450 A16 1.87756 0.00000 0.00000 0.00000 0.00000 1.87756 A17 1.91910 -0.00000 0.00000 -0.00000 -0.00000 1.91910 A18 1.92570 0.00000 0.00000 -0.00000 -0.00000 1.92570 A19 1.88581 0.00000 0.00000 0.00000 0.00000 1.88581 A20 1.92151 -0.00000 0.00000 0.00000 0.00000 1.92151 A21 1.83263 -0.00000 0.00000 -0.00000 -0.00000 1.83263 A22 1.94308 0.00000 0.00000 -0.00000 -0.00000 1.94308 A23 1.95931 0.00000 0.00000 -0.00000 -0.00000 1.95931 A24 1.91532 0.00000 0.00000 -0.00000 -0.00000 1.91532 A25 1.97051 0.00000 0.00000 -0.00000 -0.00000 1.97051 A26 1.84494 -0.00000 0.00000 0.00000 0.00000 1.84495 A27 2.09276 0.00000 0.00000 -0.00000 -0.00000 2.09276 A28 2.11351 0.00000 0.00000 0.00000 0.00000 2.11351 A29 2.07288 -0.00000 0.00000 0.00000 0.00000 2.07288 A30 2.07531 -0.00000 0.00000 0.00000 0.00000 2.07531 A31 2.13493 0.00000 0.00000 -0.00000 -0.00000 2.13493 A32 2.07045 -0.00000 0.00000 -0.00000 -0.00000 2.07045 A33 2.06678 -0.00000 0.00000 0.00000 0.00000 2.06678 A34 2.08972 -0.00000 0.00000 -0.00000 -0.00000 2.08972 A35 2.12474 0.00000 0.00000 0.00000 0.00000 2.12474 A36 2.05626 -0.00000 0.00000 -0.00000 -0.00000 2.05626 A37 2.07205 0.00000 0.00000 0.00000 0.00000 2.07205 A38 2.15264 0.00000 0.00000 -0.00000 -0.00000 2.15264 A39 2.11738 0.00000 0.00000 0.00000 0.00000 2.11738 A40 2.05698 0.00000 0.00000 0.00000 0.00000 2.05698 A41 2.11133 -0.00000 0.00000 -0.00000 -0.00000 2.11133 A42 2.11337 -0.00000 0.00000 -0.00000 -0.00000 2.11337 A43 2.22921 0.00000 0.00000 0.00000 0.00000 2.22921 A44 2.04357 -0.00000 0.00000 -0.00000 -0.00000 2.04357 A45 2.01020 -0.00000 0.00000 -0.00000 -0.00000 2.01020 A46 1.96628 -0.00000 0.00000 0.00000 0.00000 1.96628 A47 2.19193 0.00000 0.00000 0.00000 0.00000 2.19193 A48 2.12377 -0.00000 0.00000 -0.00000 -0.00000 2.12377 A49 1.94758 -0.00000 0.00000 -0.00000 -0.00000 1.94757 A50 2.10236 0.00000 0.00000 0.00000 0.00000 2.10236 A51 2.23321 0.00000 0.00000 -0.00000 -0.00000 2.23321 A52 1.99908 0.00000 0.00000 0.00000 0.00000 1.99908 A53 2.09328 0.00000 0.00000 0.00000 0.00000 2.09328 A54 2.19076 -0.00000 0.00000 -0.00000 -0.00000 2.19076 A55 2.12246 0.00000 0.00000 -0.00000 -0.00000 2.12246 A56 2.08037 -0.00000 0.00000 0.00000 0.00000 2.08037 A57 2.08036 -0.00000 0.00000 0.00000 0.00000 2.08036 A58 2.10554 0.00000 0.00000 -0.00000 -0.00000 2.10554 A59 2.10442 -0.00000 0.00000 -0.00000 -0.00000 2.10442 A60 2.07321 0.00000 0.00000 0.00000 0.00000 2.07321 A61 2.08986 0.00000 0.00000 -0.00000 -0.00000 2.08986 A62 2.10170 -0.00000 0.00000 0.00000 0.00000 2.10170 A63 2.09162 -0.00000 0.00000 -0.00000 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0.00000 0.00822 D27 -3.08352 0.00000 0.00000 0.00000 0.00000 -3.08352 D28 -0.01022 -0.00000 0.00000 -0.00000 -0.00000 -0.01022 D29 -3.14069 -0.00000 0.00000 0.00000 0.00000 -3.14069 D30 1.21083 -0.00000 0.00000 -0.00000 -0.00000 1.21083 D31 -0.87924 -0.00000 0.00000 -0.00000 -0.00000 -0.87924 D32 -2.93236 -0.00000 0.00000 -0.00000 -0.00000 -2.93236 D33 -2.99446 0.00000 0.00000 -0.00000 -0.00000 -2.99446 D34 1.19865 0.00000 0.00000 -0.00000 -0.00000 1.19865 D35 -0.85447 -0.00000 0.00000 -0.00000 -0.00000 -0.85447 D36 -0.89297 0.00000 0.00000 -0.00000 -0.00000 -0.89297 D37 -2.98304 0.00000 0.00000 -0.00000 -0.00000 -2.98304 D38 1.24702 0.00000 0.00000 -0.00000 -0.00000 1.24702 D39 -0.07081 0.00000 0.00000 -0.00000 -0.00000 -0.07081 D40 -3.11477 0.00000 0.00000 -0.00000 -0.00000 -3.11477 D41 1.95042 -0.00000 0.00000 -0.00000 -0.00000 1.95042 D42 -1.09354 -0.00000 0.00000 -0.00000 -0.00000 -1.09354 D43 -2.20289 0.00000 0.00000 -0.00000 -0.00000 -2.20289 D44 1.03634 0.00000 0.00000 -0.00000 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0.00005 0.09300 D82 -3.04880 0.00000 0.00000 0.00005 0.00005 -3.04875 D83 -3.13844 -0.00000 0.00000 0.00000 0.00000 -3.13844 D84 0.01037 0.00000 0.00000 0.00000 0.00000 0.01038 D85 0.00330 -0.00000 0.00000 0.00000 0.00000 0.00331 D86 -3.13107 0.00000 0.00000 0.00001 0.00001 -3.13106 D87 3.13867 -0.00000 0.00000 -0.00000 -0.00000 3.13867 D88 -0.00176 0.00000 0.00000 -0.00000 -0.00000 -0.00176 D89 -0.00307 -0.00000 0.00000 -0.00000 -0.00000 -0.00307 D90 3.13969 0.00000 0.00000 -0.00000 -0.00000 3.13968 D91 -0.00119 0.00000 0.00000 -0.00000 -0.00000 -0.00119 D92 -3.14033 0.00000 0.00000 0.00000 0.00000 -3.14033 D93 3.13331 0.00000 0.00000 -0.00000 -0.00000 3.13330 D94 -0.00583 -0.00000 0.00000 -0.00000 -0.00000 -0.00583 D95 -0.00119 -0.00000 0.00000 -0.00000 -0.00000 -0.00119 D96 3.14154 -0.00000 0.00000 -0.00000 -0.00000 3.14154 D97 3.13796 -0.00000 0.00000 -0.00000 -0.00000 3.13796 D98 -0.00250 -0.00000 0.00000 -0.00000 -0.00000 -0.00250 D99 0.00142 -0.00000 0.00000 0.00000 0.00000 0.00142 D100 -3.14100 -0.00000 0.00000 0.00000 0.00000 -3.14100 D101 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D102 -0.00054 -0.00000 0.00000 -0.00000 -0.00000 -0.00054 D103 0.00073 0.00000 0.00000 0.00000 0.00000 0.00073 D104 3.14114 -0.00000 0.00000 0.00000 0.00000 3.14114 D105 -3.14003 0.00000 0.00000 0.00000 0.00000 -3.14003 D106 0.00038 -0.00000 0.00000 0.00000 0.00000 0.00038 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=-4.386891D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230409 5.330083 7.763595 2 9 0 -0.203576 7.355450 1.467810 3 9 0 3.054946 10.102379 4.835543 4 8 0 2.795732 5.892481 5.092399 5 1 0 1.848571 5.713667 5.056486 6 7 0 4.825370 6.250002 1.486284 7 7 0 4.794784 8.246436 2.543006 8 7 0 4.713261 7.233232 3.433532 9 7 0 1.924305 7.702738 8.770838 10 7 0 -0.168172 9.200033 15.905344 11 6 0 4.864260 7.603929 1.395710 12 6 0 4.719662 6.055143 2.783238 13 6 0 4.478084 7.503259 4.826041 14 6 0 2.992688 7.285279 5.184377 15 6 0 2.086297 8.055944 4.170263 16 6 0 1.291248 7.347104 3.270546 17 6 0 0.557320 8.048048 2.330697 18 6 0 0.529614 9.442659 2.312417 19 6 0 1.357733 10.111265 3.179558 20 6 0 2.141010 9.441477 4.067297 21 6 0 2.641610 7.810410 6.510102 22 6 0 2.259312 7.094468 7.629692 23 6 0 1.765538 5.490817 9.380486 24 6 0 1.654977 6.829082 9.751420 25 6 0 1.266451 7.316553 11.080809 26 6 0 1.070503 6.442320 12.152854 27 6 0 0.701281 6.922708 13.394999 28 6 0 0.523253 8.296110 13.582261 29 6 0 0.719671 9.179042 12.516702 30 6 0 1.088465 8.688654 11.278686 31 6 0 0.141668 8.795875 14.864536 32 1 0 4.952248 8.129945 0.460011 33 1 0 4.647770 5.110985 3.294408 34 1 0 1.281006 6.268632 3.235132 35 1 0 -0.185302 9.941283 1.667076 36 1 0 2.660967 8.883475 6.635187 37 1 0 1.585611 4.618595 9.986063 38 1 0 1.211489 5.378273 12.027280 39 1 0 0.551885 6.243781 14.221585 40 1 0 0.581555 10.239924 12.665823 41 1 0 1.242777 9.360569 10.447610 42 1 0 4.763428 8.531809 5.012638 43 1 0 5.075293 6.832081 5.440658 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.047220 0.000000 3 F 5.659342 5.431870 0.000000 4 O 2.787682 4.926842 4.225684 0.000000 5 H 2.760683 4.448074 4.556857 0.964561 0.000000 6 N 6.854539 5.149045 5.403031 4.153470 4.679245 7 N 6.506588 5.189750 3.424514 4.004587 4.627383 8 N 5.341907 5.296630 3.598284 2.868164 3.626225 9 N 2.595714 7.614638 4.745858 4.191340 4.214090 10 N 9.328332 14.554935 11.564740 11.689500 11.572369 11 C 7.256548 5.074436 4.620424 4.568738 5.105756 12 C 5.614806 5.259223 4.833565 3.010014 3.677965 13 C 4.289984 5.763463 2.963248 2.344325 3.189057 14 C 3.325090 4.902439 2.839298 1.409658 1.948159 15 C 4.512551 3.610743 2.359825 2.456462 2.515585 16 C 5.013769 2.341886 3.626484 2.774625 2.483608 17 C 6.301027 1.342844 4.090558 4.157397 3.814000 18 C 7.037139 2.367988 3.630247 5.046518 4.814036 19 C 6.680917 3.600317 2.371265 4.850251 4.806522 20 C 5.529391 4.075037 1.364651 3.751648 3.867892 21 C 2.809333 5.807476 2.868469 2.389997 2.671749 22 C 1.769695 6.640988 4.181845 2.858387 2.949018 23 C 1.690052 8.364491 6.601937 4.428355 4.330534 24 C 2.555302 8.505849 6.069615 4.887230 4.829496 25 C 3.984870 9.724826 7.068443 6.342534 6.261036 26 C 4.674190 10.799410 8.418853 7.288949 7.175985 27 C 6.048751 11.969288 9.429439 8.624457 8.503460 28 C 6.750449 12.172635 9.283164 9.111495 9.006348 29 C 6.299908 11.236364 8.081229 8.380440 8.302894 30 C 4.993987 9.984994 6.883296 7.000250 6.938594 31 C 8.172999 13.478363 10.524962 10.534155 10.421677 32 H 8.281906 5.310181 5.160962 5.578155 6.049693 33 H 5.085791 5.648862 5.461337 2.696952 3.362091 34 H 4.721146 2.551193 4.517277 2.425969 1.986819 35 H 8.016630 2.593563 4.534792 6.083765 5.787701 36 H 3.753036 6.102643 2.208996 3.368145 3.633176 37 H 2.421021 9.124265 7.665421 5.199532 5.056585 38 H 4.384008 10.835776 8.799806 7.132097 7.007876 39 H 6.734829 12.824403 10.452362 9.407460 9.271540 40 H 7.131416 11.590173 8.212786 9.008862 8.943955 41 H 4.942082 9.313927 5.943865 6.566398 6.536902 42 H 4.922906 6.214560 2.327437 3.293059 4.054656 43 H 3.968048 6.627510 3.891377 2.490086 3.436593 6 7 8 9 10 6 N 0.000000 7 N 2.259058 0.000000 8 N 2.184281 1.351394 0.000000 9 N 7.974418 6.879037 6.040327 0.000000 10 N 15.541797 14.286090 13.536720 7.584295 0.000000 11 C 1.357510 1.316787 2.076760 7.940126 15.440285 12 C 1.315764 2.205701 1.345666 6.810282 14.351687 13 C 3.584025 2.421747 1.437812 4.703510 12.133330 14 C 4.255163 3.338895 2.455308 3.765424 11.340038 15 C 4.238832 3.165464 2.849661 4.616956 12.004320 16 C 4.108192 3.689564 3.427784 5.548013 12.853069 17 C 4.707681 4.247416 4.376302 6.592670 13.642743 18 C 5.415632 4.435741 4.862238 6.832546 13.612988 19 C 5.459033 3.961832 4.427996 6.114279 12.849294 20 C 4.904379 3.285439 3.448837 5.019310 12.063580 21 C 5.695825 4.534769 3.753685 2.374247 9.904368 22 C 6.711128 5.799140 4.863011 1.335828 8.877641 23 C 8.500433 7.970000 6.862313 2.299885 7.750567 24 C 8.871257 7.989275 7.030800 1.340654 6.842227 25 C 10.288748 9.284821 8.388581 2.432668 5.374177 26 C 11.309807 10.462997 9.482711 3.708863 4.818763 27 C 12.620544 11.673679 10.743520 4.846349 3.499141 28 C 13.000285 11.836959 11.030982 5.046268 2.586864 29 C 12.128732 10.814385 10.111325 4.202631 3.503085 30 C 10.761163 9.499709 8.763780 2.821340 4.821474 31 C 14.401255 13.182317 12.410043 6.442507 1.158718 32 H 2.145581 2.092183 3.114969 8.855551 16.307118 33 H 2.144345 3.227579 2.127810 6.642720 14.104939 34 H 3.952384 4.091135 3.570741 5.754523 13.085393 35 H 6.226161 5.333013 5.869398 7.741121 14.257560 36 H 6.175032 4.658857 4.145577 2.549081 9.697425 37 H 9.241416 8.880266 7.717136 3.332180 7.687862 38 H 11.177327 10.536499 9.463392 4.063946 5.616823 39 H 13.433191 12.585787 11.605092 5.807128 3.477492 40 H 12.606012 11.144359 10.552080 4.838512 3.483958 41 H 10.139820 8.737323 8.109692 2.454475 5.639452 42 H 4.200672 2.486263 2.045090 4.782473 11.975736 43 H 4.004791 3.236583 2.078591 4.666569 11.941976 11 12 13 14 15 11 C 0.000000 12 C 2.084437 0.000000 13 C 3.453467 2.515639 0.000000 14 C 4.237725 3.203301 1.543477 0.000000 15 C 3.952156 3.586315 2.540896 1.563297 0.000000 16 C 4.043189 3.696032 3.549629 2.561537 1.394291 17 C 4.429579 4.636977 4.679308 3.828358 2.392036 18 C 4.796918 5.408644 5.066556 4.355362 2.792459 19 C 4.665252 5.283158 4.387390 3.831263 2.395129 20 C 4.234389 4.445842 3.129584 2.573405 1.390430 21 C 5.580305 4.613976 2.510585 1.468524 2.417334 22 C 6.775531 5.533681 3.598683 2.560042 3.594721 23 C 8.821789 7.250447 5.670167 4.725814 5.816286 24 C 8.984306 7.651590 5.716975 4.780739 5.730666 25 C 10.335760 9.075544 7.033603 6.144004 6.998177 26 C 11.465516 10.062603 8.149809 7.277709 8.207154 27 C 12.719173 11.380225 9.382341 8.532075 9.396714 28 C 12.955132 11.800452 9.640575 8.811602 9.543923 29 C 11.972261 10.977203 8.722395 7.906701 8.531825 30 C 10.635152 9.606956 7.384532 6.537288 7.205947 31 C 14.322460 13.207096 11.011210 10.203709 10.894794 32 H 1.077018 3.123504 4.436190 5.183914 4.688829 33 H 3.141129 1.076057 2.845640 3.322474 4.000132 34 H 4.243371 3.474787 3.778440 2.786214 2.171969 35 H 5.570901 6.356616 6.137604 5.433727 3.870479 36 H 5.826135 5.203383 2.912030 2.183832 2.662875 37 H 9.667260 7.985401 6.581300 5.669855 6.774185 38 H 11.459779 9.910486 8.188043 7.323569 8.346731 39 H 13.599619 12.175456 10.260486 9.418777 10.327992 40 H 12.341210 11.502252 9.172484 8.397352 8.899918 41 H 9.906452 9.041967 6.746766 5.922047 6.466734 42 H 3.735410 3.332568 1.083584 2.172291 2.846590 43 H 4.123334 2.791413 1.088527 2.146697 3.470712 16 17 18 19 20 16 C 0.000000 17 C 1.383217 0.000000 18 C 2.426819 1.395005 0.000000 19 C 2.766457 2.370251 1.372861 0.000000 20 C 2.396520 2.732306 2.382478 1.360228 0.000000 21 C 3.540176 4.676340 4.974467 4.246739 2.979643 22 C 4.472485 5.646719 6.064591 5.451385 4.267681 23 C 6.403289 7.595969 8.191591 7.743794 6.631641 24 C 6.511710 7.599858 7.964671 7.351900 6.274558 25 C 7.810362 8.809223 9.052511 8.381438 7.380346 26 C 8.931000 9.965766 10.301883 9.698644 8.690061 27 C 10.150503 11.122314 11.366760 10.721615 9.768471 28 C 10.383731 11.254349 11.328018 10.592797 9.719235 29 C 9.443203 10.249887 10.209458 9.405233 8.572136 30 C 8.122265 8.986601 9.015255 8.227527 7.326577 31 C 11.740573 12.563006 12.574757 11.821496 10.999751 32 H 4.681332 4.777192 4.971349 4.923627 4.757698 33 H 4.033241 5.127071 6.056972 5.986680 5.063039 34 H 1.079101 2.123215 3.389754 3.843800 3.391025 35 H 3.388375 2.139210 1.084526 2.167361 3.379733 36 H 3.944284 4.863322 4.851978 3.891948 2.678764 37 H 7.254624 8.451222 9.125325 8.749277 7.655093 38 H 8.975691 10.078658 10.552855 10.035177 8.985264 39 H 11.031284 12.026996 12.331326 11.727454 10.763835 40 H 9.856130 10.565024 10.384187 9.518835 8.775196 41 H 7.454303 8.250868 8.166805 7.307621 6.443737 42 H 4.061335 5.011803 5.103529 4.177753 2.932275 43 H 4.392451 5.618052 6.104441 5.448474 4.159938 21 22 23 24 25 21 C 0.000000 22 C 1.382826 0.000000 23 C 3.793036 2.425034 0.000000 24 C 3.527406 2.222022 1.393115 0.000000 25 C 4.798575 3.597958 2.544307 1.468283 0.000000 26 C 6.015040 4.722030 3.012384 2.501616 1.397126 27 C 7.207961 5.974590 4.393093 3.767488 2.414540 28 C 7.398566 6.315926 5.202677 4.255386 2.787317 29 C 6.453390 5.531619 4.953048 3.747518 2.414460 30 C 5.091461 4.150599 3.779915 2.472142 1.397675 31 C 8.775957 7.728012 6.605692 5.683514 4.215462 32 H 6.484192 7.728417 9.833360 9.944572 11.271559 33 H 4.653198 5.332318 6.744766 7.321316 8.770740 34 H 3.867008 4.577253 6.213304 6.551028 7.915365 35 H 5.998912 7.045089 9.116420 8.856016 9.880038 36 H 1.080505 2.085884 4.455175 3.865676 4.915635 37 H 4.835817 3.483720 1.076972 2.223988 2.929046 38 H 6.196757 4.835498 2.706502 2.735154 2.157721 39 H 8.141760 6.862364 5.047390 4.641311 3.394984 40 H 6.931037 6.170201 5.894851 4.613006 3.395210 41 H 4.456871 3.756224 4.048088 2.657634 2.139977 42 H 2.695352 3.896860 6.108443 5.917584 7.108333 43 H 2.832605 3.576376 5.317491 5.502840 6.822998 26 27 28 29 30 26 C 0.000000 27 C 1.382035 0.000000 28 C 2.404001 1.397495 0.000000 29 C 2.783004 2.421319 1.397700 0.000000 30 C 2.410499 2.783389 2.404165 1.381727 0.000000 31 C 3.708796 2.445702 1.428146 2.448107 3.710288 32 H 12.435377 13.669017 13.850524 12.821041 11.501509 33 H 9.645795 10.994500 11.532414 10.818028 9.445479 34 H 8.921897 10.197391 10.571089 9.743363 8.401925 35 H 11.125256 12.142569 12.049077 10.913952 9.776227 36 H 6.239669 7.306164 7.292232 6.200661 4.906404 37 H 2.878593 4.208541 5.252176 5.286933 4.299234 38 H 1.080668 2.125146 3.377189 3.863582 3.396197 39 H 2.141969 1.080049 2.149792 3.398608 3.863415 40 H 3.863159 3.398522 2.149807 1.080178 2.141855 41 H 3.384334 3.863093 3.387746 2.141900 1.079801 42 H 8.305802 9.452736 9.564156 8.548793 7.265901 43 H 7.825845 9.078091 9.441935 8.634238 7.309189 31 32 33 34 35 31 C 0.000000 32 H 15.201166 0.000000 33 H 12.951881 4.152184 0.000000 34 H 11.955253 4.964252 3.560725 0.000000 35 H 13.251106 5.579639 7.024142 4.254083 0.000000 36 H 8.606783 6.629523 5.416629 4.505782 5.822571 37 H 6.582867 10.696237 7.375467 6.956327 10.033578 38 H 4.568867 12.464617 9.388425 8.837389 11.406397 39 H 2.663615 14.570577 11.724449 11.010649 13.108419 40 H 2.667043 13.135326 11.430815 10.256623 11.029491 41 H 4.586999 10.725051 8.990063 7.847380 8.914842 42 H 10.885325 4.574227 3.829847 4.517606 6.137534 43 H 10.816960 5.148439 2.784122 4.424753 7.181985 36 37 38 39 40 36 H 0.000000 37 H 5.529373 0.000000 38 H 6.592579 2.209897 0.000000 39 H 8.304797 4.652899 2.449318 0.000000 40 H 6.521693 6.307819 4.943704 4.288407 0.000000 41 H 4.095540 4.776702 4.284276 4.943136 2.476075 42 H 2.678932 7.081435 8.471497 10.381564 8.886898 43 H 3.385866 6.143135 7.773425 9.895050 9.165702 41 42 43 41 H 0.000000 42 H 6.528457 0.000000 43 H 6.793453 1.780319 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3366380 0.0584630 0.0557306 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.4821547653 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.4469087850 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-47478.chk" B after Tr= -0.000040 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= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1741. Iteration 1 A*A^-1 deviation from orthogonality is 1.90D-15 for 2591 2461. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 564. Iteration 1 A^-1*A deviation from orthogonality is 1.55D-15 for 2316 1525. Error on total polarization charges = 0.00602 SCF Done: E(RPW6B95D3) = -1756.79213802 A.U. after 5 cycles NFock= 5 Conv=0.43D-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 -0.000000574 -0.000000090 -0.000000160 2 9 -0.000000984 0.000001115 0.000000382 3 9 0.000000476 -0.000000135 0.000000050 4 8 -0.000000885 -0.000000095 -0.000000213 5 1 -0.000000881 0.000000217 -0.000000071 6 7 -0.000001354 -0.000000475 -0.000000540 7 7 -0.000000544 -0.000000547 -0.000000405 8 7 -0.000000695 -0.000000562 -0.000000460 9 7 0.000000349 -0.000000038 0.000000018 10 7 0.000002024 0.000000132 0.000000504 11 6 -0.000000899 -0.000000473 -0.000000458 12 6 -0.000001172 -0.000000541 -0.000000533 13 6 -0.000000396 -0.000000589 -0.000000395 14 6 -0.000000334 -0.000000109 -0.000000192 15 6 -0.000000309 0.000000151 0.000000085 16 6 -0.000000679 0.000000526 0.000000136 17 6 -0.000000630 0.000000806 0.000000297 18 6 -0.000000187 0.000000856 0.000000409 19 6 0.000000157 0.000000532 0.000000283 20 6 0.000000084 0.000000192 0.000000111 21 6 -0.000000012 -0.000000099 -0.000000095 22 6 -0.000000069 -0.000000088 0.000000002 23 6 -0.000000233 -0.000000040 -0.000000080 24 6 0.000000252 -0.000000055 0.000000034 25 6 0.000000601 -0.000000002 0.000000133 26 6 0.000000517 -0.000000028 0.000000105 27 6 0.000000863 0.000000007 0.000000199 28 6 0.000001342 0.000000075 0.000000336 29 6 0.000001465 0.000000092 0.000000350 30 6 0.000001092 0.000000061 0.000000253 31 6 0.000001725 0.000000097 0.000000416 32 1 -0.000000916 -0.000000449 -0.000000428 33 1 -0.000001389 -0.000000535 -0.000000587 34 1 -0.000001040 0.000000532 0.000000059 35 1 -0.000000133 0.000001092 0.000000565 36 1 0.000000367 -0.000000135 0.000000005 37 1 -0.000000420 -0.000000014 -0.000000117 38 1 0.000000145 -0.000000034 0.000000012 39 1 0.000000798 0.000000014 0.000000173 40 1 0.000001817 0.000000112 0.000000444 41 1 0.000001167 0.000000051 0.000000282 42 1 -0.000000017 -0.000000706 -0.000000375 43 1 -0.000000490 -0.000000820 -0.000000536 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002024 RMS 0.000000593 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 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= -5.00D-11 DEPred=-4.39D-12 R= 1.14D+01 Trust test= 1.14D+01 RLast= 9.32D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 ITU= 1 0 -1 1 0 Eigenvalues --- 0.00083 0.00367 0.00554 0.00672 0.01104 Eigenvalues --- 0.01195 0.01479 0.01528 0.01614 0.01840 Eigenvalues --- 0.01842 0.01879 0.01955 0.02081 0.02118 Eigenvalues --- 0.02121 0.02124 0.02182 0.02188 0.02217 Eigenvalues --- 0.02226 0.02229 0.02254 0.02257 0.02261 Eigenvalues --- 0.02304 0.02361 0.02427 0.02507 0.02531 Eigenvalues --- 0.02612 0.03424 0.04284 0.05297 0.05421 Eigenvalues --- 0.05610 0.06222 0.06384 0.07204 0.07473 Eigenvalues --- 0.08124 0.08172 0.09305 0.12721 0.13098 Eigenvalues --- 0.15542 0.15726 0.15844 0.15928 0.15978 Eigenvalues --- 0.16001 0.16004 0.16013 0.16039 0.16126 Eigenvalues --- 0.16217 0.16492 0.19813 0.21646 0.22058 Eigenvalues --- 0.22864 0.23062 0.23303 0.23576 0.23714 Eigenvalues --- 0.23926 0.24294 0.24791 0.24905 0.24933 Eigenvalues --- 0.25110 0.25623 0.25862 0.26244 0.26487 Eigenvalues --- 0.27575 0.30659 0.32835 0.34195 0.34697 Eigenvalues --- 0.34908 0.35417 0.35518 0.35798 0.35865 Eigenvalues --- 0.35884 0.35926 0.35975 0.36061 0.36254 Eigenvalues --- 0.36395 0.36506 0.37018 0.38627 0.39913 Eigenvalues --- 0.40576 0.41155 0.41652 0.42416 0.42991 Eigenvalues --- 0.43858 0.44765 0.45074 0.46106 0.46261 Eigenvalues --- 0.46906 0.47263 0.47513 0.47588 0.49587 Eigenvalues --- 0.49882 0.51446 0.52300 0.52650 0.53819 Eigenvalues --- 0.54048 0.54419 0.54608 0.55947 0.56994 Eigenvalues --- 0.60968 0.67555 1.28729 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 45 44 43 42 41 40 39 38 37 36 RFO step: Lambda=-6.75408497D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.34374182D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004311 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34424 0.00000 0.00000 -0.00000 -0.00000 3.34424 R2 3.19374 -0.00000 0.00000 -0.00000 -0.00000 3.19374 R3 2.53761 0.00000 0.00000 0.00000 0.00000 2.53761 R4 2.57882 0.00000 0.00000 0.00000 0.00000 2.57882 R5 1.82276 -0.00000 0.00000 -0.00000 -0.00000 1.82276 R6 2.66387 0.00000 0.00000 0.00000 0.00000 2.66387 R7 2.56532 0.00000 0.00000 0.00000 0.00000 2.56532 R8 2.48643 0.00000 0.00000 0.00000 0.00000 2.48643 R9 2.55376 0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48837 -0.00000 0.00000 -0.00000 -0.00000 2.48837 R11 2.54294 0.00000 0.00000 -0.00000 -0.00000 2.54294 R12 2.71707 0.00000 0.00000 0.00000 0.00000 2.71707 R13 2.52435 -0.00000 0.00000 -0.00000 -0.00000 2.52435 R14 2.53347 0.00000 0.00000 0.00000 0.00000 2.53347 R15 2.18966 0.00000 0.00000 0.00000 0.00000 2.18966 R16 2.03527 -0.00000 0.00000 -0.00000 -0.00000 2.03527 R17 2.03345 -0.00000 0.00000 -0.00000 -0.00000 2.03345 R18 2.91675 -0.00000 0.00000 -0.00000 -0.00000 2.91675 R19 2.04768 -0.00000 0.00000 -0.00000 -0.00000 2.04768 R20 2.05702 -0.00000 0.00000 -0.00000 -0.00000 2.05702 R21 2.95420 -0.00000 0.00000 -0.00000 -0.00000 2.95420 R22 2.77511 -0.00000 0.00000 0.00000 0.00000 2.77511 R23 2.63483 -0.00000 0.00000 0.00000 0.00000 2.63483 R24 2.62753 0.00000 0.00000 0.00000 0.00000 2.62753 R25 2.61390 -0.00000 0.00000 -0.00000 -0.00000 2.61390 R26 2.03921 -0.00000 0.00000 0.00000 0.00000 2.03921 R27 2.63618 0.00000 0.00000 0.00000 0.00000 2.63618 R28 2.59433 -0.00000 0.00000 -0.00000 -0.00000 2.59433 R29 2.04946 -0.00000 0.00000 -0.00000 -0.00000 2.04946 R30 2.57046 0.00000 0.00000 0.00000 0.00000 2.57046 R31 2.61316 0.00000 0.00000 0.00000 0.00000 2.61316 R32 2.04186 0.00000 0.00000 0.00000 0.00000 2.04186 R33 2.63261 -0.00000 0.00000 0.00000 0.00000 2.63261 R34 2.03518 -0.00000 0.00000 -0.00000 -0.00000 2.03518 R35 2.77465 0.00000 0.00000 0.00000 0.00000 2.77465 R36 2.64018 0.00000 0.00000 0.00000 0.00000 2.64018 R37 2.64122 0.00000 0.00000 0.00000 0.00000 2.64122 R38 2.61167 -0.00000 0.00000 -0.00000 -0.00000 2.61167 R39 2.04217 -0.00000 0.00000 -0.00000 -0.00000 2.04217 R40 2.64088 0.00000 0.00000 0.00000 0.00000 2.64088 R41 2.04100 -0.00000 0.00000 -0.00000 -0.00000 2.04100 R42 2.64127 0.00000 0.00000 -0.00000 -0.00000 2.64127 R43 2.69881 -0.00000 0.00000 -0.00000 -0.00000 2.69881 R44 2.61109 -0.00000 0.00000 -0.00000 -0.00000 2.61109 R45 2.04124 -0.00000 0.00000 -0.00000 -0.00000 2.04124 R46 2.04053 -0.00000 0.00000 -0.00000 -0.00000 2.04053 A1 1.55286 -0.00000 0.00000 -0.00000 -0.00000 1.55286 A2 1.89948 0.00000 0.00000 0.00000 0.00000 1.89948 A3 1.78828 0.00000 0.00000 -0.00000 -0.00000 1.78828 A4 1.78391 0.00000 0.00000 0.00000 0.00000 1.78391 A5 1.91521 -0.00000 0.00000 0.00000 0.00000 1.91521 A6 2.10281 -0.00000 0.00000 0.00000 0.00000 2.10281 A7 2.25650 0.00000 0.00000 -0.00000 -0.00000 2.25650 A8 1.95894 -0.00000 0.00000 0.00000 0.00000 1.95894 A9 2.01197 -0.00000 0.00000 -0.00000 -0.00000 2.01197 A10 2.15007 0.00000 0.00000 -0.00000 -0.00000 2.15007 A11 2.12112 0.00000 0.00000 0.00000 0.00000 2.12112 A12 1.92524 -0.00000 0.00000 -0.00000 -0.00000 1.92524 A13 2.21875 0.00000 0.00000 0.00000 0.00000 2.21875 A14 2.13919 -0.00000 0.00000 -0.00000 -0.00000 2.13919 A15 1.93450 0.00000 0.00000 0.00000 0.00000 1.93450 A16 1.87756 -0.00000 0.00000 -0.00000 -0.00000 1.87756 A17 1.91910 0.00000 0.00000 0.00000 0.00000 1.91910 A18 1.92570 -0.00000 0.00000 0.00000 0.00000 1.92570 A19 1.88581 -0.00000 0.00000 -0.00000 -0.00000 1.88581 A20 1.92151 -0.00000 0.00000 -0.00000 -0.00000 1.92151 A21 1.83263 0.00000 0.00000 -0.00000 -0.00000 1.83263 A22 1.94308 -0.00000 0.00000 -0.00000 -0.00000 1.94308 A23 1.95931 -0.00000 0.00000 -0.00000 -0.00000 1.95931 A24 1.91532 0.00000 0.00000 0.00000 0.00000 1.91532 A25 1.97051 0.00000 0.00000 0.00000 0.00000 1.97051 A26 1.84495 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2.04357 A45 2.01020 0.00000 0.00000 -0.00000 -0.00000 2.01020 A46 1.96628 0.00000 0.00000 -0.00000 -0.00000 1.96628 A47 2.19193 -0.00000 0.00000 0.00000 0.00000 2.19193 A48 2.12377 -0.00000 0.00000 0.00000 0.00000 2.12377 A49 1.94757 0.00000 0.00000 0.00000 0.00000 1.94758 A50 2.10236 -0.00000 0.00000 -0.00000 -0.00000 2.10236 A51 2.23321 0.00000 0.00000 0.00000 0.00000 2.23321 A52 1.99908 -0.00000 0.00000 -0.00000 -0.00000 1.99908 A53 2.09328 -0.00000 0.00000 -0.00000 -0.00000 2.09328 A54 2.19076 0.00000 0.00000 0.00000 0.00000 2.19076 A55 2.12246 0.00000 0.00000 0.00000 0.00000 2.12246 A56 2.08037 -0.00000 0.00000 -0.00000 -0.00000 2.08037 A57 2.08036 0.00000 0.00000 -0.00000 -0.00000 2.08036 A58 2.10554 -0.00000 0.00000 0.00000 0.00000 2.10554 A59 2.10442 0.00000 0.00000 0.00000 0.00000 2.10442 A60 2.07321 -0.00000 0.00000 -0.00000 -0.00000 2.07321 A61 2.08986 0.00000 0.00000 0.00000 0.00000 2.08986 A62 2.10170 -0.00000 0.00000 -0.00000 -0.00000 2.10170 A63 2.09162 0.00000 0.00000 0.00000 0.00000 2.09162 A64 2.09527 0.00000 0.00000 -0.00000 -0.00000 2.09527 A65 2.09238 0.00000 0.00000 0.00000 0.00000 2.09238 A66 2.09554 -0.00000 0.00000 0.00000 0.00000 2.09554 A67 2.09022 -0.00000 0.00000 0.00000 0.00000 2.09022 A68 2.09117 0.00000 0.00000 0.00000 0.00000 2.09117 A69 2.10179 -0.00000 0.00000 -0.00000 -0.00000 2.10179 A70 2.10512 0.00000 0.00000 0.00000 0.00000 2.10512 A71 2.07568 0.00000 0.00000 -0.00000 -0.00000 2.07568 A72 2.10239 -0.00000 0.00000 -0.00000 -0.00000 2.10239 A73 3.14039 0.00000 0.00000 0.00000 0.00000 3.14039 A74 3.14133 -0.00000 0.00000 0.00000 0.00000 3.14133 D1 -0.00331 0.00000 0.00000 0.00000 0.00000 -0.00331 D2 3.08612 0.00000 0.00000 0.00000 0.00000 3.08612 D3 -0.00231 -0.00000 0.00000 0.00000 0.00000 -0.00231 D4 3.13036 -0.00000 0.00000 0.00001 0.00001 3.13036 D5 -2.86312 -0.00000 0.00000 -0.00000 -0.00000 -2.86312 D6 -0.79163 0.00000 0.00000 -0.00000 -0.00000 -0.79163 D7 1.27285 -0.00000 0.00000 -0.00000 -0.00000 1.27285 D8 0.00408 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0.00000 -0.00000 -0.00000 0.00822 D27 -3.08352 -0.00000 0.00000 -0.00000 -0.00000 -3.08352 D28 -0.01022 0.00000 0.00000 0.00000 0.00000 -0.01022 D29 -3.14069 0.00000 0.00000 -0.00000 -0.00000 -3.14069 D30 1.21083 0.00000 0.00000 0.00000 0.00000 1.21083 D31 -0.87924 0.00000 0.00000 0.00000 0.00000 -0.87924 D32 -2.93236 0.00000 0.00000 0.00000 0.00000 -2.93236 D33 -2.99446 0.00000 0.00000 0.00000 0.00000 -2.99446 D34 1.19865 -0.00000 0.00000 0.00000 0.00000 1.19865 D35 -0.85447 0.00000 0.00000 0.00000 0.00000 -0.85447 D36 -0.89297 -0.00000 0.00000 0.00000 0.00000 -0.89297 D37 -2.98304 -0.00000 0.00000 0.00000 0.00000 -2.98304 D38 1.24702 0.00000 0.00000 0.00000 0.00000 1.24702 D39 -0.07081 -0.00000 0.00000 -0.00000 -0.00000 -0.07081 D40 -3.11477 -0.00000 0.00000 -0.00000 -0.00000 -3.11477 D41 1.95042 0.00000 0.00000 -0.00000 -0.00000 1.95042 D42 -1.09354 -0.00000 0.00000 -0.00000 -0.00000 -1.09354 D43 -2.20289 0.00000 0.00000 0.00000 0.00000 -2.20289 D44 1.03634 0.00000 0.00000 -0.00000 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-3.13603 D63 -3.10264 0.00000 0.00000 0.00000 0.00000 -3.10264 D64 0.10828 0.00000 0.00000 0.00000 0.00000 0.10828 D65 0.10687 0.00000 0.00000 0.00000 0.00000 0.10687 D66 -2.96539 0.00000 0.00000 0.00000 0.00000 -2.96539 D67 -0.04617 -0.00000 0.00000 -0.00000 -0.00000 -0.04617 D68 3.02264 -0.00000 0.00000 -0.00000 -0.00000 3.02264 D69 3.03001 0.00000 0.00000 -0.00000 -0.00000 3.03001 D70 -0.05150 -0.00000 0.00000 -0.00000 -0.00000 -0.05150 D71 0.09394 -0.00000 0.00000 -0.00000 -0.00000 0.09394 D72 -3.10423 -0.00000 0.00000 0.00000 0.00000 -3.10423 D73 -3.07043 -0.00000 0.00000 -0.00000 -0.00000 -3.07043 D74 0.01459 -0.00000 0.00000 0.00000 0.00000 0.01459 D75 0.00763 0.00000 0.00000 -0.00000 -0.00000 0.00762 D76 3.13737 0.00000 0.00000 0.00000 0.00000 3.13738 D77 -3.12421 0.00000 0.00000 -0.00001 -0.00001 -3.12422 D78 0.00554 -0.00000 0.00000 -0.00001 -0.00001 0.00554 D79 -3.06103 -0.00000 0.00000 -0.00007 -0.00007 -3.06110 D80 0.08041 -0.00000 0.00000 -0.00007 -0.00007 0.08034 D81 0.09300 -0.00000 0.00000 -0.00007 -0.00007 0.09292 D82 -3.04875 -0.00000 0.00000 -0.00007 -0.00007 -3.04882 D83 -3.13844 0.00000 0.00000 -0.00000 -0.00000 -3.13844 D84 0.01038 -0.00000 0.00000 -0.00001 -0.00001 0.01037 D85 0.00331 0.00000 0.00000 -0.00000 -0.00000 0.00330 D86 -3.13106 -0.00000 0.00000 -0.00001 -0.00001 -3.13107 D87 3.13867 0.00000 0.00000 0.00000 0.00000 3.13867 D88 -0.00176 -0.00000 0.00000 0.00000 0.00000 -0.00176 D89 -0.00307 0.00000 0.00000 0.00000 0.00000 -0.00307 D90 3.13968 -0.00000 0.00000 0.00000 0.00000 3.13969 D91 -0.00119 -0.00000 0.00000 0.00000 0.00000 -0.00119 D92 -3.14033 -0.00000 0.00000 -0.00000 -0.00000 -3.14033 D93 3.13330 0.00000 0.00000 0.00001 0.00001 3.13331 D94 -0.00583 0.00000 0.00000 0.00000 0.00000 -0.00582 D95 -0.00119 0.00000 0.00000 0.00000 0.00000 -0.00119 D96 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 D97 3.13796 0.00000 0.00000 0.00000 0.00000 3.13796 D98 -0.00250 0.00000 0.00000 0.00000 0.00000 -0.00250 D99 0.00142 0.00000 0.00000 -0.00000 -0.00000 0.00142 D100 -3.14100 0.00000 0.00000 -0.00000 -0.00000 -3.14100 D101 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D102 -0.00054 0.00000 0.00000 0.00000 0.00000 -0.00054 D103 0.00073 -0.00000 0.00000 -0.00000 -0.00000 0.00073 D104 3.14114 0.00000 0.00000 -0.00000 -0.00000 3.14114 D105 -3.14003 -0.00000 0.00000 -0.00000 -0.00000 -3.14003 D106 0.00038 0.00000 0.00000 -0.00000 -0.00000 0.00038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000263 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-9.745952D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230431 5.330084 7.763599 2 9 0 -0.203579 7.355416 1.467816 3 9 0 3.054922 10.102382 4.835539 4 8 0 2.795750 5.892482 5.092402 5 1 0 1.848590 5.713658 5.056492 6 7 0 4.825379 6.250018 1.486283 7 7 0 4.794775 8.246452 2.543002 8 7 0 4.713263 7.233249 3.433530 9 7 0 1.924306 7.702738 8.770838 10 7 0 -0.168175 9.200037 15.905341 11 6 0 4.864255 7.603945 1.395708 12 6 0 4.719675 6.055160 2.783238 13 6 0 4.478085 7.503276 4.826039 14 6 0 2.992692 7.285282 5.184378 15 6 0 2.086291 8.055937 4.170264 16 6 0 1.291248 7.347086 3.270550 17 6 0 0.557311 8.048023 2.330701 18 6 0 0.529591 9.442633 2.312419 19 6 0 1.357705 10.111248 3.179558 20 6 0 2.140991 9.441470 4.067296 21 6 0 2.641610 7.810412 6.510101 22 6 0 2.259320 7.094469 7.629693 23 6 0 1.765557 5.490817 9.380489 24 6 0 1.654983 6.829081 9.751421 25 6 0 1.266453 7.316553 11.080809 26 6 0 1.070428 6.442314 12.152836 27 6 0 0.701205 6.922703 13.394979 28 6 0 0.523253 8.296112 13.582259 29 6 0 0.719746 9.179050 12.516719 30 6 0 1.088540 8.688661 11.278704 31 6 0 0.141666 8.795879 14.864533 32 1 0 4.952236 8.129960 0.460008 33 1 0 4.647793 5.111002 3.294410 34 1 0 1.281016 6.268615 3.235137 35 1 0 -0.185332 9.941249 1.667080 36 1 0 2.660957 8.883478 6.635185 37 1 0 1.585643 4.618593 9.986068 38 1 0 1.211350 5.378260 12.027247 39 1 0 0.551749 6.243772 14.221550 40 1 0 0.581688 10.239938 12.665853 41 1 0 1.242909 9.360580 10.447641 42 1 0 4.763420 8.531829 5.012634 43 1 0 5.075302 6.832105 5.440656 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.047216 0.000000 3 F 5.659342 5.431870 0.000000 4 O 2.787682 4.926842 4.225684 0.000000 5 H 2.760681 4.448074 4.556857 0.964561 0.000000 6 N 6.854540 5.149046 5.403031 4.153471 4.679246 7 N 6.506589 5.189751 3.424513 4.004587 4.627384 8 N 5.341909 5.296630 3.598284 2.868165 3.626225 9 N 2.595714 7.614635 4.745857 4.191340 4.214088 10 N 9.328334 14.554931 11.564735 11.689500 11.572368 11 C 7.256549 5.074437 4.620423 4.568738 5.105757 12 C 5.614808 5.259224 4.833565 3.010015 3.677966 13 C 4.289985 5.763463 2.963247 2.344325 3.189057 14 C 3.325090 4.902438 2.839298 1.409658 1.948160 15 C 4.512549 3.610743 2.359825 2.456462 2.515585 16 C 5.013767 2.341886 3.626484 2.774625 2.483608 17 C 6.301024 1.342844 4.090558 4.157397 3.814000 18 C 7.037135 2.367988 3.630247 5.046518 4.814036 19 C 6.680914 3.600317 2.371265 4.850251 4.806522 20 C 5.529390 4.075037 1.364651 3.751648 3.867892 21 C 2.809333 5.807475 2.868468 2.389997 2.671748 22 C 1.769695 6.640986 4.181844 2.858387 2.949017 23 C 1.690052 8.364486 6.601937 4.428354 4.330532 24 C 2.555302 8.505844 6.069614 4.887230 4.829494 25 C 3.984871 9.724821 7.068441 6.342534 6.261034 26 C 4.674191 10.799375 8.418856 7.288948 7.175972 27 C 6.048753 11.969256 9.429441 8.624457 8.503449 28 C 6.750451 12.172630 9.283161 9.111495 9.006347 29 C 6.299909 11.236388 8.081220 8.380441 8.302904 30 C 4.993988 9.985021 6.883287 7.000251 6.938605 31 C 8.173001 13.478359 10.524958 10.534155 10.421677 32 H 8.281907 5.310182 5.160961 5.578156 6.049694 33 H 5.085793 5.648863 5.461336 2.696953 3.362093 34 H 4.721144 2.551192 4.517277 2.425969 1.986820 35 H 8.016626 2.593563 4.534792 6.083765 5.787701 36 H 3.753036 6.102643 2.208996 3.368145 3.633176 37 H 2.421020 9.124261 7.665420 5.199530 5.056583 38 H 4.384010 10.835717 8.799815 7.132098 7.007852 39 H 6.734830 12.824353 10.452366 9.407460 9.271522 40 H 7.131418 11.590218 8.212773 9.008863 8.943972 41 H 4.942083 9.313983 5.943850 6.566400 6.536925 42 H 4.922907 6.214560 2.327437 3.293059 4.054656 43 H 3.968050 6.627510 3.891377 2.490086 3.436593 6 7 8 9 10 6 N 0.000000 7 N 2.259058 0.000000 8 N 2.184281 1.351394 0.000000 9 N 7.974419 6.879038 6.040327 0.000000 10 N 15.541796 14.286088 13.536719 7.584294 0.000000 11 C 1.357510 1.316787 2.076760 7.940126 15.440282 12 C 1.315764 2.205701 1.345665 6.810283 14.351687 13 C 3.584025 2.421747 1.437812 4.703511 12.133329 14 C 4.255163 3.338894 2.455308 3.765424 11.340036 15 C 4.238832 3.165464 2.849661 4.616955 12.004316 16 C 4.108193 3.689564 3.427784 5.548011 12.853066 17 C 4.707682 4.247416 4.376302 6.592667 13.642739 18 C 5.415634 4.435742 4.862239 6.832543 13.612981 19 C 5.459034 3.961833 4.427996 6.114277 12.849287 20 C 4.904379 3.285439 3.448838 5.019308 12.063575 21 C 5.695825 4.534769 3.753685 2.374247 9.904367 22 C 6.711128 5.799140 4.863012 1.335828 8.877640 23 C 8.500434 7.970001 6.862315 2.299885 7.750570 24 C 8.871258 7.989276 7.030802 1.340654 6.842227 25 C 10.288750 9.284822 8.388582 2.432668 5.374177 26 C 11.309817 10.463010 9.482727 3.708865 4.818763 27 C 12.620553 11.673690 10.743533 4.846350 3.499141 28 C 13.000286 11.836958 11.030982 5.046267 2.586864 29 C 12.128724 10.814371 10.111312 4.202628 3.503085 30 C 10.761155 9.499696 8.763766 2.821337 4.821474 31 C 14.401255 13.182315 12.410042 6.442506 1.158718 32 H 2.145581 2.092183 3.114969 8.855551 16.307115 33 H 2.144345 3.227579 2.127810 6.642721 14.104941 34 H 3.952385 4.091136 3.570741 5.754522 13.085391 35 H 6.226163 5.333014 5.869399 7.741117 14.257552 36 H 6.175032 4.658856 4.145577 2.549081 9.697422 37 H 9.241416 8.880266 7.717136 3.332180 7.687868 38 H 11.177347 10.536525 9.463422 4.063952 5.616822 39 H 13.433205 12.585805 11.605113 5.807130 3.477492 40 H 12.605997 11.144335 10.552056 4.838507 3.483958 41 H 10.139804 8.737297 8.109664 2.454468 5.639452 42 H 4.200672 2.486263 2.045090 4.782474 11.975734 43 H 4.004790 3.236583 2.078591 4.666571 11.941976 11 12 13 14 15 11 C 0.000000 12 C 2.084437 0.000000 13 C 3.453467 2.515639 0.000000 14 C 4.237725 3.203302 1.543477 0.000000 15 C 3.952157 3.586315 2.540896 1.563297 0.000000 16 C 4.043190 3.696032 3.549630 2.561536 1.394291 17 C 4.429580 4.636978 4.679309 3.828358 2.392036 18 C 4.796920 5.408645 5.066556 4.355362 2.792459 19 C 4.665253 5.283159 4.387390 3.831263 2.395129 20 C 4.234389 4.445842 3.129584 2.573405 1.390431 21 C 5.580305 4.613976 2.510586 1.468524 2.417333 22 C 6.775532 5.533682 3.598683 2.560042 3.594719 23 C 8.821790 7.250449 5.670169 4.725814 5.816284 24 C 8.984308 7.651592 5.716978 4.780739 5.730664 25 C 10.335761 9.075546 7.033605 6.144004 6.998175 26 C 11.465527 10.062616 8.149829 7.277712 8.207143 27 C 12.719182 11.380236 9.382357 8.532078 9.396704 28 C 12.955131 11.800453 9.640575 8.811601 9.543921 29 C 11.972251 10.977193 8.722378 7.906697 8.531830 30 C 10.635142 9.606946 7.384514 6.537284 7.205953 31 C 14.322458 13.207097 11.011209 10.203708 10.894791 32 H 1.077018 3.123504 4.436190 5.183914 4.688830 33 H 3.141129 1.076057 2.845640 3.322474 4.000132 34 H 4.243372 3.474788 3.778440 2.786214 2.171969 35 H 5.570903 6.356618 6.137605 5.433727 3.870479 36 H 5.826135 5.203383 2.912031 2.183832 2.662874 37 H 9.667260 7.985402 6.581301 5.669854 6.774183 38 H 11.459800 9.910512 8.188080 7.323577 8.346715 39 H 13.599633 12.175474 10.260512 9.418781 10.327978 40 H 12.341192 11.502234 9.172455 8.397346 8.899929 41 H 9.906433 9.041946 6.746730 5.922039 6.466750 42 H 3.735410 3.332568 1.083584 2.172291 2.846590 43 H 4.123334 2.791412 1.088527 2.146697 3.470712 16 17 18 19 20 16 C 0.000000 17 C 1.383217 0.000000 18 C 2.426819 1.395005 0.000000 19 C 2.766458 2.370251 1.372861 0.000000 20 C 2.396520 2.732306 2.382478 1.360228 0.000000 21 C 3.540176 4.676339 4.974465 4.246738 2.979642 22 C 4.472484 5.646717 6.064589 5.451383 4.267680 23 C 6.403286 7.595964 8.191586 7.743790 6.631639 24 C 6.511706 7.599854 7.964666 7.351896 6.274556 25 C 7.810358 8.809218 9.052505 8.381433 7.380342 26 C 8.930979 9.965737 10.301855 9.698625 8.690051 27 C 10.150484 11.122288 11.366733 10.721597 9.768461 28 C 10.383728 11.254344 11.328011 10.592791 9.719231 29 C 9.443217 10.249905 10.209474 9.405241 8.572138 30 C 8.122281 8.986622 9.015274 8.227538 7.326581 31 C 11.740570 12.563001 12.574750 11.821489 10.999746 32 H 4.681332 4.777193 4.971351 4.923628 4.757698 33 H 4.033242 5.127072 6.056973 5.986680 5.063039 34 H 1.079101 2.123216 3.389754 3.843800 3.391025 35 H 3.388375 2.139210 1.084526 2.167361 3.379733 36 H 3.944284 4.863321 4.851977 3.891946 2.678764 37 H 7.254621 8.451219 9.125321 8.749274 7.655091 38 H 8.975657 10.078611 10.552810 10.035148 8.985251 39 H 11.031255 12.026955 12.331286 11.727427 10.763821 40 H 9.856155 10.565059 10.384219 9.518853 8.775202 41 H 7.454337 8.250914 8.166848 7.307648 6.443749 42 H 4.061335 5.011804 5.103530 4.177754 2.932276 43 H 4.392451 5.618052 6.104441 5.448474 4.159938 21 22 23 24 25 21 C 0.000000 22 C 1.382826 0.000000 23 C 3.793036 2.425034 0.000000 24 C 3.527406 2.222022 1.393115 0.000000 25 C 4.798575 3.597958 2.544308 1.468283 0.000000 26 C 6.015044 4.722032 3.012384 2.501617 1.397126 27 C 7.207963 5.974591 4.393094 3.767489 2.414540 28 C 7.398564 6.315925 5.202679 4.255386 2.787317 29 C 6.453385 5.531617 4.953052 3.747518 2.414461 30 C 5.091455 4.150597 3.779918 2.472142 1.397675 31 C 8.775955 7.728012 6.605694 5.683515 4.215462 32 H 6.484191 7.728417 9.833361 9.944573 11.271559 33 H 4.653199 5.332320 6.744769 7.321319 8.770743 34 H 3.867008 4.577252 6.213301 6.551025 7.915362 35 H 5.998911 7.045086 9.116414 8.856010 9.880031 36 H 1.080505 2.085884 4.455175 3.865676 4.915635 37 H 4.835816 3.483720 1.076972 2.223989 2.929049 38 H 6.196766 4.835503 2.706500 2.735156 2.157721 39 H 8.141765 6.862366 5.047390 4.641312 3.394985 40 H 6.931029 6.170197 5.894855 4.613006 3.395210 41 H 4.456861 3.756219 4.048092 2.657633 2.139977 42 H 2.695353 3.896860 6.108445 5.917587 7.108335 43 H 2.832605 3.576377 5.317495 5.502844 6.823001 26 27 28 29 30 26 C 0.000000 27 C 1.382035 0.000000 28 C 2.404001 1.397495 0.000000 29 C 2.783004 2.421319 1.397700 0.000000 30 C 2.410499 2.783389 2.404165 1.381727 0.000000 31 C 3.708796 2.445702 1.428146 2.448107 3.710288 32 H 12.435385 13.669024 13.850523 12.821031 11.501499 33 H 9.645810 10.994513 11.532416 10.818020 9.445469 34 H 8.921876 10.197372 10.571087 9.743378 8.401943 35 H 11.125222 12.142536 12.049069 10.913972 9.776249 36 H 6.239674 7.306167 7.292230 6.200653 4.906396 37 H 2.878591 4.208543 5.252182 5.286940 4.299241 38 H 1.080668 2.125146 3.377189 3.863581 3.396197 39 H 2.141969 1.080049 2.149792 3.398608 3.863415 40 H 3.863159 3.398522 2.149807 1.080178 2.141855 41 H 3.384334 3.863093 3.387746 2.141899 1.079801 42 H 8.305826 9.452755 9.564155 8.548771 7.265877 43 H 7.825874 9.078116 9.441937 8.634216 7.309164 31 32 33 34 35 31 C 0.000000 32 H 15.201164 0.000000 33 H 12.951883 4.152184 0.000000 34 H 11.955252 4.964253 3.560726 0.000000 35 H 13.251097 5.579642 7.024144 4.254083 0.000000 36 H 8.606780 6.629522 5.416630 4.505782 5.822569 37 H 6.582873 10.696236 7.375467 6.956324 10.033573 38 H 4.568866 12.464634 9.388451 8.837352 11.406343 39 H 2.663615 14.570589 11.724468 11.010619 13.108370 40 H 2.667043 13.135310 11.430799 10.256651 11.029531 41 H 4.586999 10.725034 8.990043 7.847415 8.914893 42 H 10.885323 4.574227 3.829846 4.517606 6.137535 43 H 10.816961 5.148439 2.784121 4.424753 7.181986 36 37 38 39 40 36 H 0.000000 37 H 5.529373 0.000000 38 H 6.592590 2.209887 0.000000 39 H 8.304803 4.652898 2.449317 0.000000 40 H 6.521680 6.307828 4.943704 4.288407 0.000000 41 H 4.095523 4.776710 4.284276 4.943135 2.476075 42 H 2.678932 7.081435 8.471540 10.381596 8.886861 43 H 3.385866 6.143136 7.773479 9.895089 9.165663 41 42 43 41 H 0.000000 42 H 6.528410 0.000000 43 H 6.793403 1.780319 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3366377 0.0584630 0.0557307 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.4822276363 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.4469816566 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-47478.chk" B after Tr= 0.000062 -0.000036 0.000020 Rot= 1.000000 0.000001 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 375. Iteration 1 A*A^-1 deviation from orthogonality is 1.60D-15 for 1198 771. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 375. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 2106 1789. Error on total polarization charges = 0.00602 SCF Done: E(RPW6B95D3) = -1756.79213802 A.U. after 6 cycles NFock= 6 Conv=0.15D-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 -0.000000564 -0.000000085 -0.000000171 2 9 -0.000000983 0.000001139 0.000000407 3 9 0.000000478 -0.000000096 0.000000043 4 8 -0.000000828 -0.000000040 -0.000000217 5 1 -0.000000902 0.000000235 -0.000000090 6 7 -0.000001325 -0.000000481 -0.000000504 7 7 -0.000000520 -0.000000521 -0.000000401 8 7 -0.000000694 -0.000000556 -0.000000411 9 7 0.000000335 -0.000000070 0.000000083 10 7 0.000002025 0.000000128 0.000000498 11 6 -0.000000938 -0.000000507 -0.000000454 12 6 -0.000001192 -0.000000544 -0.000000592 13 6 -0.000000387 -0.000000598 -0.000000413 14 6 -0.000000335 -0.000000237 -0.000000128 15 6 -0.000000351 0.000000273 0.000000012 16 6 -0.000000723 0.000000502 0.000000135 17 6 -0.000000626 0.000000812 0.000000274 18 6 -0.000000179 0.000000822 0.000000392 19 6 0.000000167 0.000000512 0.000000303 20 6 0.000000080 0.000000174 0.000000105 21 6 0.000000010 -0.000000143 -0.000000048 22 6 -0.000000027 -0.000000059 -0.000000081 23 6 -0.000000277 -0.000000020 -0.000000012 24 6 0.000000224 -0.000000051 -0.000000029 25 6 0.000000635 -0.000000019 0.000000151 26 6 0.000000511 0.000000006 0.000000099 27 6 0.000000910 -0.000000022 0.000000182 28 6 0.000001344 0.000000075 0.000000333 29 6 0.000001439 0.000000084 0.000000306 30 6 0.000001089 0.000000040 0.000000252 31 6 0.000001705 0.000000119 0.000000466 32 1 -0.000000912 -0.000000444 -0.000000426 33 1 -0.000001398 -0.000000546 -0.000000584 34 1 -0.000001031 0.000000539 0.000000050 35 1 -0.000000130 0.000001101 0.000000558 36 1 0.000000382 -0.000000136 -0.000000001 37 1 -0.000000423 -0.000000006 -0.000000110 38 1 0.000000169 -0.000000035 0.000000013 39 1 0.000000803 0.000000019 0.000000192 40 1 0.000001802 0.000000118 0.000000453 41 1 0.000001146 0.000000047 0.000000274 42 1 -0.000000021 -0.000000701 -0.000000369 43 1 -0.000000489 -0.000000826 -0.000000541 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002025 RMS 0.000000593 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 0.000000017 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= 6.46D-11 DEPred=-9.75D-12 R=-6.63D+00 Trust test=-6.63D+00 RLast= 1.45D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 ITU= 1 1 0 -1 1 0 Eigenvalues --- 0.00086 0.00361 0.00558 0.00671 0.01098 Eigenvalues --- 0.01191 0.01476 0.01529 0.01615 0.01840 Eigenvalues --- 0.01848 0.01879 0.01954 0.02082 0.02119 Eigenvalues --- 0.02122 0.02131 0.02182 0.02188 0.02217 Eigenvalues --- 0.02226 0.02230 0.02254 0.02258 0.02262 Eigenvalues --- 0.02305 0.02361 0.02427 0.02507 0.02531 Eigenvalues --- 0.02612 0.03424 0.04285 0.05294 0.05423 Eigenvalues --- 0.05610 0.06211 0.06386 0.07182 0.07471 Eigenvalues --- 0.08124 0.08167 0.09304 0.12721 0.13098 Eigenvalues --- 0.15531 0.15721 0.15840 0.15928 0.15977 Eigenvalues --- 0.16001 0.16003 0.16013 0.16037 0.16125 Eigenvalues --- 0.16215 0.16499 0.19818 0.21601 0.22058 Eigenvalues --- 0.22860 0.23062 0.23309 0.23574 0.23715 Eigenvalues --- 0.23929 0.24304 0.24795 0.24905 0.24932 Eigenvalues --- 0.25114 0.25639 0.25863 0.26244 0.26513 Eigenvalues --- 0.27577 0.30668 0.32836 0.34226 0.34690 Eigenvalues --- 0.34909 0.35418 0.35517 0.35797 0.35864 Eigenvalues --- 0.35884 0.35926 0.35975 0.36061 0.36254 Eigenvalues --- 0.36400 0.36510 0.37027 0.38601 0.39924 Eigenvalues --- 0.40530 0.41146 0.41662 0.42414 0.42991 Eigenvalues --- 0.43862 0.44765 0.45075 0.46115 0.46275 Eigenvalues --- 0.46905 0.47264 0.47510 0.47599 0.49603 Eigenvalues --- 0.49877 0.51454 0.52299 0.52655 0.53795 Eigenvalues --- 0.54018 0.54419 0.54600 0.55952 0.56997 Eigenvalues --- 0.60962 0.67598 1.28725 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 46 45 44 43 42 41 40 39 38 37 RFO step: Lambda=-4.58967316D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.61313303D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003011 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34424 0.00000 0.00000 0.00000 0.00000 3.34424 R2 3.19374 0.00000 0.00000 0.00000 0.00000 3.19374 R3 2.53761 -0.00000 0.00000 -0.00000 -0.00000 2.53761 R4 2.57882 0.00000 0.00000 0.00000 0.00000 2.57882 R5 1.82276 -0.00000 0.00000 0.00000 0.00000 1.82276 R6 2.66387 -0.00000 0.00000 -0.00000 -0.00000 2.66387 R7 2.56532 -0.00000 0.00000 -0.00000 -0.00000 2.56532 R8 2.48643 -0.00000 0.00000 -0.00000 -0.00000 2.48643 R9 2.55376 0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48837 0.00000 0.00000 0.00000 0.00000 2.48837 R11 2.54294 0.00000 0.00000 0.00000 0.00000 2.54294 R12 2.71707 -0.00000 0.00000 -0.00000 -0.00000 2.71707 R13 2.52435 0.00000 0.00000 0.00000 0.00000 2.52435 R14 2.53347 -0.00000 0.00000 -0.00000 -0.00000 2.53347 R15 2.18966 -0.00000 0.00000 -0.00000 -0.00000 2.18966 R16 2.03527 -0.00000 0.00000 -0.00000 -0.00000 2.03527 R17 2.03345 0.00000 0.00000 0.00000 0.00000 2.03345 R18 2.91675 -0.00000 0.00000 -0.00000 -0.00000 2.91675 R19 2.04768 -0.00000 0.00000 0.00000 0.00000 2.04768 R20 2.05702 -0.00000 0.00000 0.00000 0.00000 2.05702 R21 2.95420 0.00000 0.00000 0.00000 0.00000 2.95420 R22 2.77511 0.00000 0.00000 -0.00000 -0.00000 2.77511 R23 2.63483 0.00000 0.00000 0.00000 0.00000 2.63483 R24 2.62753 0.00000 0.00000 -0.00000 -0.00000 2.62753 R25 2.61390 0.00000 0.00000 0.00000 0.00000 2.61390 R26 2.03921 -0.00000 0.00000 -0.00000 -0.00000 2.03921 R27 2.63618 -0.00000 0.00000 -0.00000 -0.00000 2.63618 R28 2.59433 -0.00000 0.00000 -0.00000 -0.00000 2.59433 R29 2.04946 -0.00000 0.00000 -0.00000 -0.00000 2.04946 R30 2.57046 0.00000 0.00000 0.00000 0.00000 2.57046 R31 2.61316 0.00000 0.00000 -0.00000 -0.00000 2.61316 R32 2.04186 0.00000 0.00000 0.00000 0.00000 2.04186 R33 2.63261 -0.00000 0.00000 -0.00000 -0.00000 2.63261 R34 2.03518 -0.00000 0.00000 -0.00000 -0.00000 2.03518 R35 2.77465 0.00000 0.00000 -0.00000 -0.00000 2.77465 R36 2.64018 -0.00000 0.00000 -0.00000 -0.00000 2.64018 R37 2.64122 -0.00000 0.00000 -0.00000 -0.00000 2.64122 R38 2.61167 -0.00000 0.00000 0.00000 0.00000 2.61167 R39 2.04217 -0.00000 0.00000 0.00000 0.00000 2.04217 R40 2.64088 0.00000 0.00000 0.00000 0.00000 2.64088 R41 2.04100 0.00000 0.00000 0.00000 0.00000 2.04100 R42 2.64127 0.00000 0.00000 0.00000 0.00000 2.64127 R43 2.69881 0.00000 0.00000 0.00000 0.00000 2.69881 R44 2.61109 0.00000 0.00000 0.00000 0.00000 2.61109 R45 2.04124 0.00000 0.00000 0.00000 0.00000 2.04124 R46 2.04053 -0.00000 0.00000 0.00000 0.00000 2.04053 A1 1.55286 0.00000 0.00000 0.00000 0.00000 1.55286 A2 1.89948 -0.00000 0.00000 0.00000 0.00000 1.89948 A3 1.78828 0.00000 0.00000 0.00000 0.00000 1.78828 A4 1.78391 -0.00000 0.00000 -0.00000 -0.00000 1.78391 A5 1.91521 -0.00000 0.00000 -0.00000 -0.00000 1.91521 A6 2.10281 0.00000 0.00000 0.00000 0.00000 2.10281 A7 2.25650 -0.00000 0.00000 -0.00000 -0.00000 2.25650 A8 1.95894 0.00000 0.00000 -0.00000 -0.00000 1.95894 A9 2.01197 0.00000 0.00000 0.00000 0.00000 2.01197 A10 2.15007 0.00000 0.00000 0.00000 0.00000 2.15007 A11 2.12112 -0.00000 0.00000 -0.00000 -0.00000 2.12112 A12 1.92524 0.00000 0.00000 0.00000 0.00000 1.92524 A13 2.21875 -0.00000 0.00000 -0.00000 -0.00000 2.21875 A14 2.13919 -0.00000 0.00000 0.00000 0.00000 2.13919 A15 1.93450 -0.00000 0.00000 -0.00000 -0.00000 1.93450 A16 1.87756 0.00000 0.00000 0.00000 0.00000 1.87756 A17 1.91910 0.00000 0.00000 -0.00000 -0.00000 1.91910 A18 1.92570 0.00000 0.00000 -0.00000 -0.00000 1.92570 A19 1.88581 -0.00000 0.00000 -0.00000 -0.00000 1.88581 A20 1.92151 -0.00000 0.00000 0.00000 0.00000 1.92151 A21 1.83263 -0.00000 0.00000 0.00000 0.00000 1.83263 A22 1.94308 0.00000 0.00000 0.00000 0.00000 1.94308 A23 1.95931 0.00000 0.00000 0.00000 0.00000 1.95931 A24 1.91532 0.00000 0.00000 -0.00000 -0.00000 1.91532 A25 1.97051 0.00000 0.00000 -0.00000 -0.00000 1.97051 A26 1.84494 -0.00000 0.00000 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2.09162 A64 2.09527 -0.00000 0.00000 0.00000 0.00000 2.09527 A65 2.09238 0.00000 0.00000 -0.00000 -0.00000 2.09238 A66 2.09554 0.00000 0.00000 -0.00000 -0.00000 2.09554 A67 2.09022 0.00000 0.00000 -0.00000 -0.00000 2.09022 A68 2.09117 -0.00000 0.00000 -0.00000 -0.00000 2.09117 A69 2.10179 0.00000 0.00000 0.00000 0.00000 2.10179 A70 2.10512 0.00000 0.00000 -0.00000 -0.00000 2.10512 A71 2.07568 -0.00000 0.00000 0.00000 0.00000 2.07568 A72 2.10239 0.00000 0.00000 0.00000 0.00000 2.10239 A73 3.14039 -0.00000 0.00000 -0.00000 -0.00000 3.14039 A74 3.14133 0.00000 0.00000 -0.00000 -0.00000 3.14133 D1 -0.00331 -0.00000 0.00000 -0.00000 -0.00000 -0.00331 D2 3.08612 -0.00000 0.00000 -0.00000 -0.00000 3.08612 D3 -0.00231 0.00000 0.00000 -0.00000 -0.00000 -0.00231 D4 3.13036 0.00000 0.00000 -0.00000 -0.00000 3.13036 D5 -2.86312 0.00000 0.00000 0.00000 0.00000 -2.86312 D6 -0.79163 0.00000 0.00000 0.00000 0.00000 -0.79163 D7 1.27285 0.00000 0.00000 0.00000 0.00000 1.27285 D8 0.00408 0.00000 0.00000 0.00000 0.00000 0.00408 D9 3.13865 -0.00000 0.00000 -0.00000 -0.00000 3.13865 D10 -0.01312 -0.00000 0.00000 -0.00000 -0.00000 -0.01312 D11 3.13016 -0.00000 0.00000 -0.00000 -0.00000 3.13016 D12 -0.01427 -0.00000 0.00000 -0.00000 -0.00000 -0.01427 D13 -3.02741 0.00000 0.00000 0.00000 0.00000 -3.02741 D14 0.00631 -0.00000 0.00000 -0.00000 -0.00000 0.00631 D15 -3.12838 0.00000 0.00000 0.00000 0.00000 -3.12838 D16 0.01816 0.00000 0.00000 0.00000 0.00000 0.01816 D17 -3.12503 0.00000 0.00000 -0.00000 -0.00000 -3.12503 D18 3.01664 0.00000 0.00000 -0.00000 -0.00000 3.01664 D19 -0.12655 0.00000 0.00000 -0.00000 -0.00000 -0.12655 D20 1.74106 0.00000 0.00000 0.00000 0.00000 1.74106 D21 -0.36561 0.00000 0.00000 0.00000 0.00000 -0.36561 D22 -2.45820 -0.00000 0.00000 -0.00000 -0.00000 -2.45820 D23 -1.24411 0.00000 0.00000 0.00000 0.00000 -1.24411 D24 2.93240 0.00000 0.00000 0.00000 0.00000 2.93240 D25 0.83981 -0.00000 0.00000 0.00000 0.00000 0.83981 D26 0.00822 0.00000 0.00000 0.00000 0.00000 0.00822 D27 -3.08352 0.00000 0.00000 0.00000 0.00000 -3.08352 D28 -0.01022 -0.00000 0.00000 -0.00000 -0.00000 -0.01022 D29 -3.14069 -0.00000 0.00000 0.00000 0.00000 -3.14069 D30 1.21083 -0.00000 0.00000 -0.00000 -0.00000 1.21083 D31 -0.87924 -0.00000 0.00000 -0.00000 -0.00000 -0.87924 D32 -2.93236 -0.00000 0.00000 -0.00000 -0.00000 -2.93236 D33 -2.99446 -0.00000 0.00000 -0.00000 -0.00000 -2.99446 D34 1.19865 -0.00000 0.00000 -0.00000 -0.00000 1.19865 D35 -0.85447 0.00000 0.00000 0.00000 0.00000 -0.85447 D36 -0.89297 -0.00000 0.00000 -0.00000 -0.00000 -0.89297 D37 -2.98304 -0.00000 0.00000 -0.00000 -0.00000 -2.98304 D38 1.24702 0.00000 0.00000 0.00000 0.00000 1.24702 D39 -0.07081 0.00000 0.00000 0.00000 0.00000 -0.07081 D40 -3.11477 0.00000 0.00000 0.00000 0.00000 -3.11477 D41 1.95042 -0.00000 0.00000 0.00000 0.00000 1.95042 D42 -1.09354 -0.00000 0.00000 0.00000 0.00000 -1.09354 D43 -2.20289 0.00000 0.00000 0.00000 0.00000 -2.20289 D44 1.03634 0.00000 0.00000 0.00000 0.00000 1.03634 D45 0.08882 0.00000 0.00000 -0.00000 -0.00000 0.08882 D46 -3.02962 0.00000 0.00000 -0.00000 -0.00000 -3.02962 D47 -1.97870 0.00000 0.00000 -0.00000 -0.00000 -1.97871 D48 1.18604 0.00000 0.00000 -0.00000 -0.00000 1.18604 D49 2.21045 0.00000 0.00000 -0.00000 -0.00000 2.21045 D50 -0.90800 0.00000 0.00000 -0.00000 -0.00000 -0.90800 D51 -3.07612 0.00000 0.00000 0.00000 0.00000 -3.07612 D52 -0.01163 -0.00000 0.00000 -0.00000 -0.00000 -0.01163 D53 -0.02989 0.00000 0.00000 0.00000 0.00000 -0.02989 D54 3.03459 -0.00000 0.00000 -0.00000 -0.00000 3.03459 D55 0.05172 -0.00000 0.00000 -0.00000 -0.00000 0.05172 D56 3.13505 -0.00000 0.00000 -0.00000 -0.00000 3.13505 D57 -2.99332 -0.00000 0.00000 -0.00000 -0.00000 -2.99332 D58 0.09000 -0.00000 0.00000 -0.00000 -0.00000 0.09000 D59 3.13999 0.00000 0.00000 0.00000 0.00000 3.13999 D60 -0.06866 -0.00000 0.00000 -0.00000 -0.00000 -0.06866 D61 0.07263 0.00000 0.00000 0.00000 0.00000 0.07263 D62 -3.13603 0.00000 0.00000 0.00000 0.00000 -3.13603 D63 -3.10264 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0.00005 0.09298 D82 -3.04882 0.00000 0.00000 0.00005 0.00005 -3.04877 D83 -3.13844 -0.00000 0.00000 0.00000 0.00000 -3.13844 D84 0.01037 0.00000 0.00000 0.00000 0.00000 0.01037 D85 0.00330 -0.00000 0.00000 0.00000 0.00000 0.00331 D86 -3.13107 0.00000 0.00000 0.00001 0.00001 -3.13107 D87 3.13867 -0.00000 0.00000 -0.00000 -0.00000 3.13867 D88 -0.00176 0.00000 0.00000 -0.00000 -0.00000 -0.00176 D89 -0.00307 -0.00000 0.00000 -0.00000 -0.00000 -0.00307 D90 3.13969 0.00000 0.00000 -0.00000 -0.00000 3.13968 D91 -0.00119 0.00000 0.00000 -0.00000 -0.00000 -0.00119 D92 -3.14033 0.00000 0.00000 0.00000 0.00000 -3.14033 D93 3.13331 0.00000 0.00000 -0.00000 -0.00000 3.13330 D94 -0.00582 -0.00000 0.00000 -0.00000 -0.00000 -0.00583 D95 -0.00119 -0.00000 0.00000 -0.00000 -0.00000 -0.00119 D96 3.14154 -0.00000 0.00000 -0.00000 -0.00000 3.14154 D97 3.13796 -0.00000 0.00000 -0.00000 -0.00000 3.13796 D98 -0.00250 -0.00000 0.00000 -0.00000 -0.00000 -0.00250 D99 0.00142 -0.00000 0.00000 0.00000 0.00000 0.00142 D100 -3.14100 -0.00000 0.00000 0.00000 0.00000 -3.14100 D101 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D102 -0.00054 -0.00000 0.00000 -0.00000 -0.00000 -0.00054 D103 0.00073 0.00000 0.00000 0.00000 0.00000 0.00073 D104 3.14114 -0.00000 0.00000 0.00000 0.00000 3.14114 D105 -3.14003 0.00000 0.00000 0.00000 0.00000 -3.14003 D106 0.00038 -0.00000 0.00000 0.00000 0.00000 0.00038 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=-5.030172D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230415 5.330083 7.763596 2 9 0 -0.203580 7.355440 1.467816 3 9 0 3.054941 10.102379 4.835542 4 8 0 2.795740 5.892481 5.092400 5 1 0 1.848579 5.713664 5.056488 6 7 0 4.825372 6.250007 1.486282 7 7 0 4.794781 8.246441 2.543003 8 7 0 4.713262 7.233237 3.433530 9 7 0 1.924307 7.702738 8.770838 10 7 0 -0.168175 9.200035 15.905342 11 6 0 4.864257 7.603934 1.395708 12 6 0 4.719666 6.055148 2.783237 13 6 0 4.478086 7.503264 4.826039 14 6 0 2.992692 7.285279 5.184378 15 6 0 2.086296 8.055942 4.170265 16 6 0 1.291248 7.347098 3.270550 17 6 0 0.557316 8.048040 2.330702 18 6 0 0.529606 9.442651 2.312421 19 6 0 1.357724 10.111260 3.179560 20 6 0 2.141005 9.441475 4.067298 21 6 0 2.641613 7.810410 6.510102 22 6 0 2.259316 7.094468 7.629692 23 6 0 1.765542 5.490817 9.380486 24 6 0 1.654978 6.829082 9.751419 25 6 0 1.266451 7.316553 11.080808 26 6 0 1.070480 6.442319 12.152848 27 6 0 0.701257 6.922707 13.394992 28 6 0 0.523252 8.296111 13.582259 29 6 0 0.719693 9.179045 12.516706 30 6 0 1.088487 8.688656 11.278691 31 6 0 0.141666 8.795877 14.864534 32 1 0 4.952242 8.129950 0.460009 33 1 0 4.647778 5.110990 3.294407 34 1 0 1.281008 6.268627 3.235135 35 1 0 -0.185314 9.941272 1.667082 36 1 0 2.660968 8.883476 6.635187 37 1 0 1.585618 4.618594 9.986064 38 1 0 1.211447 5.378269 12.027270 39 1 0 0.551843 6.243779 14.221574 40 1 0 0.581594 10.239929 12.665831 41 1 0 1.242816 9.360573 10.447618 42 1 0 4.763427 8.531815 5.012635 43 1 0 5.075298 6.832088 5.440655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.047215 0.000000 3 F 5.659342 5.431870 0.000000 4 O 2.787682 4.926842 4.225684 0.000000 5 H 2.760682 4.448073 4.556858 0.964561 0.000000 6 N 6.854541 5.149047 5.403030 4.153470 4.679245 7 N 6.506589 5.189752 3.424512 4.004587 4.627383 8 N 5.341909 5.296631 3.598283 2.868164 3.626224 9 N 2.595714 7.614634 4.745858 4.191340 4.214089 10 N 9.328333 14.554928 11.564739 11.689501 11.572369 11 C 7.256550 5.074438 4.620423 4.568737 5.105756 12 C 5.614808 5.259224 4.833564 3.010015 3.677965 13 C 4.289986 5.763464 2.963247 2.344325 3.189057 14 C 3.325090 4.902439 2.839298 1.409658 1.948159 15 C 4.512550 3.610743 2.359825 2.456462 2.515585 16 C 5.013766 2.341886 3.626484 2.774625 2.483607 17 C 6.301023 1.342844 4.090558 4.157397 3.813999 18 C 7.037135 2.367988 3.630247 5.046518 4.814036 19 C 6.680915 3.600317 2.371265 4.850251 4.806521 20 C 5.529390 4.075037 1.364651 3.751648 3.867892 21 C 2.809333 5.807475 2.868469 2.389997 2.671749 22 C 1.769695 6.640985 4.181845 2.858387 2.949018 23 C 1.690052 8.364485 6.601938 4.428355 4.330533 24 C 2.555302 8.505844 6.069615 4.887231 4.829495 25 C 3.984870 9.724820 7.068442 6.342534 6.261035 26 C 4.674190 10.799395 8.418854 7.288949 7.175981 27 C 6.048752 11.969274 9.429440 8.624457 8.503457 28 C 6.750450 12.172628 9.283164 9.111496 9.006348 29 C 6.299908 11.236366 8.081226 8.380441 8.302897 30 C 4.993987 9.984997 6.883293 7.000250 6.938597 31 C 8.173000 13.478357 10.524961 10.534155 10.421677 32 H 8.281907 5.310183 5.160961 5.578155 6.049693 33 H 5.085793 5.648864 5.461336 2.696952 3.362091 34 H 4.721143 2.551192 4.517277 2.425970 1.986818 35 H 8.016626 2.593563 4.534792 6.083765 5.787700 36 H 3.753036 6.102643 2.208996 3.368145 3.633177 37 H 2.421021 9.124258 7.665421 5.199532 5.056584 38 H 4.384009 10.835754 8.799809 7.132098 7.007869 39 H 6.734829 12.824383 10.452364 9.407460 9.271534 40 H 7.131417 11.590182 8.212782 9.008862 8.943960 41 H 4.942082 9.313939 5.943860 6.566399 6.536909 42 H 4.922908 6.214560 2.327437 3.293059 4.054656 43 H 3.968051 6.627511 3.891377 2.490086 3.436593 6 7 8 9 10 6 N 0.000000 7 N 2.259058 0.000000 8 N 2.184281 1.351394 0.000000 9 N 7.974419 6.879038 6.040328 0.000000 10 N 15.541797 14.286090 13.536721 7.584295 0.000000 11 C 1.357510 1.316787 2.076760 7.940126 15.440284 12 C 1.315764 2.205701 1.345666 6.810283 14.351688 13 C 3.584025 2.421747 1.437812 4.703511 12.133331 14 C 4.255163 3.338894 2.455308 3.765424 11.340038 15 C 4.238832 3.165464 2.849662 4.616954 12.004317 16 C 4.108193 3.689564 3.427785 5.548010 12.853065 17 C 4.707682 4.247417 4.376303 6.592667 13.642738 18 C 5.415633 4.435742 4.862239 6.832543 13.612982 19 C 5.459033 3.961832 4.427996 6.114277 12.849289 20 C 4.904379 3.285439 3.448838 5.019308 12.063577 21 C 5.695825 4.534769 3.753685 2.374247 9.904368 22 C 6.711128 5.799140 4.863012 1.335828 8.877641 23 C 8.500434 7.970002 6.862315 2.299885 7.750568 24 C 8.871258 7.989276 7.030801 1.340654 6.842227 25 C 10.288750 9.284822 8.388582 2.432668 5.374177 26 C 11.309811 10.463001 9.482717 3.708864 4.818763 27 C 12.620547 11.673683 10.743525 4.846349 3.499141 28 C 13.000286 11.836959 11.030983 5.046268 2.586864 29 C 12.128730 10.814381 10.111322 4.202630 3.503085 30 C 10.761161 9.499706 8.763777 2.821339 4.821474 31 C 14.401256 13.182317 12.410044 6.442507 1.158718 32 H 2.145581 2.092183 3.114969 8.855551 16.307117 33 H 2.144345 3.227579 2.127810 6.642721 14.104941 34 H 3.952385 4.091136 3.570742 5.754521 13.085390 35 H 6.226163 5.333014 5.869399 7.741117 14.257552 36 H 6.175032 4.658856 4.145576 2.549081 9.697424 37 H 9.241418 8.880267 7.717138 3.332180 7.687863 38 H 11.177334 10.536508 9.463402 4.063948 5.616822 39 H 13.433196 12.585793 11.605099 5.807129 3.477492 40 H 12.606008 11.144352 10.552073 4.838510 3.483958 41 H 10.139816 8.737316 8.109685 2.454473 5.639452 42 H 4.200672 2.486263 2.045090 4.782474 11.975737 43 H 4.004790 3.236583 2.078591 4.666572 11.941979 11 12 13 14 15 11 C 0.000000 12 C 2.084437 0.000000 13 C 3.453467 2.515639 0.000000 14 C 4.237725 3.203301 1.543477 0.000000 15 C 3.952156 3.586316 2.540896 1.563297 0.000000 16 C 4.043190 3.696033 3.549630 2.561537 1.394291 17 C 4.429581 4.636978 4.679309 3.828358 2.392036 18 C 4.796920 5.408645 5.066556 4.355362 2.792459 19 C 4.665253 5.283159 4.387390 3.831263 2.395129 20 C 4.234389 4.445842 3.129584 2.573405 1.390431 21 C 5.580305 4.613976 2.510585 1.468524 2.417333 22 C 6.775532 5.533682 3.598684 2.560042 3.594719 23 C 8.821790 7.250450 5.670170 4.725814 5.816284 24 C 8.984307 7.651592 5.716977 4.780739 5.730664 25 C 10.335761 9.075546 7.033605 6.144004 6.998175 26 C 11.465520 10.062608 8.149817 7.277710 8.207149 27 C 12.719176 11.380229 9.382347 8.532076 9.396709 28 C 12.955133 11.800453 9.640576 8.811602 9.543921 29 C 11.972258 10.977201 8.722392 7.906700 8.531825 30 C 10.635150 9.606954 7.384528 6.537287 7.205947 31 C 14.322460 13.207098 11.011211 10.203709 10.894792 32 H 1.077018 3.123504 4.436190 5.183914 4.688829 33 H 3.141129 1.076057 2.845640 3.322474 4.000132 34 H 4.243372 3.474788 3.778440 2.786214 2.171969 35 H 5.570903 6.356618 6.137605 5.433727 3.870479 36 H 5.826135 5.203383 2.912030 2.183831 2.662875 37 H 9.667261 7.985403 6.581303 5.669855 6.774183 38 H 11.459786 9.910495 8.188056 7.323571 8.346725 39 H 13.599624 12.175463 10.260495 9.418779 10.327986 40 H 12.341205 11.502248 9.172476 8.397350 8.899920 41 H 9.906447 9.041961 6.746756 5.922045 6.466737 42 H 3.735410 3.332568 1.083584 2.172291 2.846590 43 H 4.123334 2.791412 1.088527 2.146697 3.470712 16 17 18 19 20 16 C 0.000000 17 C 1.383217 0.000000 18 C 2.426819 1.395005 0.000000 19 C 2.766458 2.370251 1.372861 0.000000 20 C 2.396520 2.732306 2.382478 1.360228 0.000000 21 C 3.540176 4.676339 4.974466 4.246738 2.979643 22 C 4.472483 5.646716 6.064588 5.451383 4.267680 23 C 6.403285 7.595964 8.191586 7.743790 6.631639 24 C 6.511706 7.599854 7.964666 7.351897 6.274556 25 C 7.810358 8.809218 9.052505 8.381434 7.380343 26 C 8.930990 9.965753 10.301871 9.698635 8.690057 27 C 10.150494 11.122302 11.366748 10.721607 9.768467 28 C 10.383728 11.254343 11.328012 10.592793 9.719232 29 C 9.443204 10.249889 10.209459 9.405232 8.572135 30 C 8.122267 8.986604 9.015257 8.227527 7.326576 31 C 11.740569 12.563000 12.574751 11.821490 10.999748 32 H 4.681332 4.777193 4.971350 4.923627 4.757697 33 H 4.033242 5.127073 6.056973 5.986680 5.063039 34 H 1.079101 2.123215 3.389754 3.843800 3.391025 35 H 3.388375 2.139210 1.084526 2.167361 3.379733 36 H 3.944284 4.863322 4.851978 3.891947 2.678764 37 H 7.254620 8.451217 9.125320 8.749274 7.655091 38 H 8.975678 10.078640 10.552838 10.035166 8.985258 39 H 11.031272 12.026980 12.331310 11.727443 10.763829 40 H 9.856134 10.565030 10.384192 9.518837 8.775196 41 H 7.454310 8.250878 8.166813 7.307626 6.443739 42 H 4.061335 5.011804 5.103530 4.177753 2.932276 43 H 4.392451 5.618053 6.104441 5.448474 4.159938 21 22 23 24 25 21 C 0.000000 22 C 1.382826 0.000000 23 C 3.793036 2.425034 0.000000 24 C 3.527406 2.222022 1.393115 0.000000 25 C 4.798575 3.597958 2.544307 1.468283 0.000000 26 C 6.015041 4.722030 3.012384 2.501616 1.397126 27 C 7.207961 5.974590 4.393093 3.767488 2.414540 28 C 7.398565 6.315926 5.202678 4.255386 2.787317 29 C 6.453389 5.531618 4.953049 3.747518 2.414461 30 C 5.091459 4.150598 3.779915 2.472142 1.397675 31 C 8.775957 7.728012 6.605693 5.683514 4.215462 32 H 6.484191 7.728417 9.833361 9.944572 11.271559 33 H 4.653199 5.332320 6.744769 7.321318 8.770742 34 H 3.867008 4.577251 6.213300 6.551025 7.915361 35 H 5.998911 7.045086 9.116414 8.856010 9.880031 36 H 1.080505 2.085884 4.455175 3.865676 4.915635 37 H 4.835817 3.483720 1.076972 2.223988 2.929047 38 H 6.196759 4.835499 2.706501 2.735155 2.157721 39 H 8.141761 6.862364 5.047390 4.641311 3.394985 40 H 6.931034 6.170200 5.894852 4.613006 3.395210 41 H 4.456868 3.756223 4.048089 2.657633 2.139977 42 H 2.695353 3.896861 6.108445 5.917586 7.108335 43 H 2.832605 3.576378 5.317496 5.502843 6.823001 26 27 28 29 30 26 C 0.000000 27 C 1.382035 0.000000 28 C 2.404001 1.397495 0.000000 29 C 2.783004 2.421319 1.397700 0.000000 30 C 2.410499 2.783389 2.404165 1.381727 0.000000 31 C 3.708796 2.445703 1.428146 2.448107 3.710288 32 H 12.435380 13.669019 13.850524 12.821038 11.501506 33 H 9.645801 10.994506 11.532416 10.818027 9.445477 34 H 8.921888 10.197383 10.571086 9.743365 8.401928 35 H 11.125241 12.142554 12.049069 10.913953 9.776228 36 H 6.239670 7.306165 7.292232 6.200659 4.906402 37 H 2.878592 4.208541 5.252178 5.286935 4.299236 38 H 1.080668 2.125146 3.377189 3.863582 3.396197 39 H 2.141969 1.080049 2.149792 3.398608 3.863415 40 H 3.863159 3.398522 2.149807 1.080178 2.141855 41 H 3.384334 3.863093 3.387746 2.141900 1.079801 42 H 8.305811 9.452743 9.564157 8.548787 7.265895 43 H 7.825856 9.078101 9.441939 8.634234 7.309184 31 32 33 34 35 31 C 0.000000 32 H 15.201166 0.000000 33 H 12.951883 4.152184 0.000000 34 H 11.955250 4.964253 3.560727 0.000000 35 H 13.251098 5.579641 7.024144 4.254083 0.000000 36 H 8.606783 6.629522 5.416629 4.505782 5.822570 37 H 6.582868 10.696237 7.375469 6.956323 10.033571 38 H 4.568867 12.464622 9.388434 8.837375 11.406377 39 H 2.663615 14.570581 11.724456 11.010637 13.108399 40 H 2.667043 13.135321 11.430811 10.256629 11.029498 41 H 4.586999 10.725046 8.990058 7.847388 8.914852 42 H 10.885326 4.574227 3.829846 4.517606 6.137535 43 H 10.816963 5.148439 2.784121 4.424753 7.181986 36 37 38 39 40 36 H 0.000000 37 H 5.529373 0.000000 38 H 6.592582 2.209894 0.000000 39 H 8.304798 4.652898 2.449318 0.000000 40 H 6.521689 6.307822 4.943704 4.288407 0.000000 41 H 4.095535 4.776704 4.284276 4.943136 2.476075 42 H 2.678931 7.081437 8.471511 10.381575 8.886888 43 H 3.385866 6.143139 7.773443 9.895064 9.165692 41 42 43 41 H 0.000000 42 H 6.528444 0.000000 43 H 6.793440 1.780319 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3366378 0.0584630 0.0557306 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.4821960923 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.4469501131 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-47478.chk" B after Tr= -0.000044 0.000025 -0.000013 Rot= 1.000000 -0.000000 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2871. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3180 1049. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2871. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3116 471. Error on total polarization charges = 0.00602 SCF Done: E(RPW6B95D3) = -1756.79213802 A.U. after 5 cycles NFock= 5 Conv=0.43D-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 -0.000000580 -0.000000094 -0.000000150 2 9 -0.000000982 0.000001115 0.000000378 3 9 0.000000438 -0.000000164 0.000000017 4 8 -0.000000883 -0.000000117 -0.000000213 5 1 -0.000000881 0.000000226 -0.000000071 6 7 -0.000001356 -0.000000478 -0.000000535 7 7 -0.000000540 -0.000000532 -0.000000412 8 7 -0.000000704 -0.000000586 -0.000000458 9 7 0.000000343 -0.000000062 0.000000045 10 7 0.000002023 0.000000133 0.000000509 11 6 -0.000000896 -0.000000467 -0.000000460 12 6 -0.000001169 -0.000000544 -0.000000533 13 6 -0.000000385 -0.000000588 -0.000000389 14 6 -0.000000372 -0.000000115 -0.000000181 15 6 -0.000000290 0.000000186 0.000000081 16 6 -0.000000681 0.000000533 0.000000121 17 6 -0.000000648 0.000000789 0.000000295 18 6 -0.000000195 0.000000837 0.000000398 19 6 0.000000195 0.000000544 0.000000323 20 6 0.000000120 0.000000214 0.000000136 21 6 -0.000000010 -0.000000116 -0.000000075 22 6 -0.000000054 -0.000000072 -0.000000022 23 6 -0.000000230 -0.000000017 -0.000000095 24 6 0.000000247 -0.000000042 0.000000051 25 6 0.000000605 -0.000000001 0.000000121 26 6 0.000000523 -0.000000009 0.000000082 27 6 0.000000868 0.000000004 0.000000203 28 6 0.000001351 0.000000063 0.000000310 29 6 0.000001462 0.000000099 0.000000340 30 6 0.000001090 0.000000032 0.000000259 31 6 0.000001719 0.000000103 0.000000428 32 1 -0.000000915 -0.000000448 -0.000000431 33 1 -0.000001392 -0.000000534 -0.000000584 34 1 -0.000001040 0.000000522 0.000000062 35 1 -0.000000142 0.000001103 0.000000551 36 1 0.000000363 -0.000000132 0.000000003 37 1 -0.000000420 -0.000000016 -0.000000120 38 1 0.000000146 -0.000000036 0.000000017 39 1 0.000000799 0.000000017 0.000000177 40 1 0.000001814 0.000000110 0.000000448 41 1 0.000001163 0.000000054 0.000000285 42 1 -0.000000017 -0.000000695 -0.000000376 43 1 -0.000000488 -0.000000820 -0.000000537 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002023 RMS 0.000000593 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 0.000000012 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= -5.46D-12 DEPred=-5.03D-12 R= 1.08D+00 Trust test= 1.08D+00 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 ITU= 0 1 1 0 -1 1 0 Eigenvalues --- 0.00082 0.00370 0.00554 0.00672 0.01103 Eigenvalues --- 0.01194 0.01477 0.01528 0.01614 0.01840 Eigenvalues --- 0.01843 0.01879 0.01954 0.02081 0.02118 Eigenvalues --- 0.02121 0.02124 0.02182 0.02188 0.02217 Eigenvalues --- 0.02226 0.02230 0.02254 0.02258 0.02261 Eigenvalues --- 0.02305 0.02362 0.02428 0.02507 0.02531 Eigenvalues --- 0.02611 0.03423 0.04287 0.05302 0.05424 Eigenvalues --- 0.05611 0.06227 0.06389 0.07199 0.07475 Eigenvalues --- 0.08124 0.08169 0.09306 0.12721 0.13097 Eigenvalues --- 0.15538 0.15725 0.15843 0.15926 0.15978 Eigenvalues --- 0.16001 0.16004 0.16013 0.16039 0.16124 Eigenvalues --- 0.16216 0.16500 0.19816 0.21637 0.22058 Eigenvalues --- 0.22862 0.23064 0.23308 0.23573 0.23710 Eigenvalues --- 0.23928 0.24300 0.24794 0.24907 0.24933 Eigenvalues --- 0.25113 0.25648 0.25863 0.26245 0.26512 Eigenvalues --- 0.27579 0.30705 0.32842 0.34209 0.34688 Eigenvalues --- 0.34908 0.35418 0.35518 0.35798 0.35864 Eigenvalues --- 0.35884 0.35927 0.35975 0.36060 0.36254 Eigenvalues --- 0.36402 0.36510 0.37016 0.38616 0.39900 Eigenvalues --- 0.40562 0.41138 0.41670 0.42404 0.42992 Eigenvalues --- 0.43858 0.44774 0.45075 0.46119 0.46277 Eigenvalues --- 0.46894 0.47264 0.47510 0.47609 0.49601 Eigenvalues --- 0.49860 0.51444 0.52299 0.52649 0.53822 Eigenvalues --- 0.54015 0.54427 0.54588 0.55953 0.56999 Eigenvalues --- 0.60959 0.67554 1.28725 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 47 46 45 44 43 42 41 40 39 38 RFO step: Lambda=-2.99473871D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.21208882D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002943 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34424 -0.00000 0.00000 -0.00000 -0.00000 3.34424 R2 3.19374 -0.00000 0.00000 -0.00000 -0.00000 3.19374 R3 2.53761 0.00000 0.00000 0.00000 0.00000 2.53761 R4 2.57882 -0.00000 0.00000 -0.00000 -0.00000 2.57882 R5 1.82276 -0.00000 0.00000 -0.00000 -0.00000 1.82276 R6 2.66387 0.00000 0.00000 0.00000 0.00000 2.66387 R7 2.56532 0.00000 0.00000 0.00000 0.00000 2.56532 R8 2.48643 0.00000 0.00000 0.00000 0.00000 2.48643 R9 2.55376 0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48837 -0.00000 0.00000 -0.00000 -0.00000 2.48837 R11 2.54294 -0.00000 0.00000 -0.00000 -0.00000 2.54294 R12 2.71707 0.00000 0.00000 0.00000 0.00000 2.71707 R13 2.52435 -0.00000 0.00000 -0.00000 -0.00000 2.52435 R14 2.53347 -0.00000 0.00000 0.00000 0.00000 2.53347 R15 2.18966 0.00000 0.00000 0.00000 0.00000 2.18966 R16 2.03527 -0.00000 0.00000 -0.00000 -0.00000 2.03527 R17 2.03345 -0.00000 0.00000 -0.00000 -0.00000 2.03345 R18 2.91675 -0.00000 0.00000 0.00000 0.00000 2.91675 R19 2.04768 0.00000 0.00000 -0.00000 -0.00000 2.04768 R20 2.05702 -0.00000 0.00000 -0.00000 -0.00000 2.05702 R21 2.95420 -0.00000 0.00000 -0.00000 -0.00000 2.95420 R22 2.77511 -0.00000 0.00000 0.00000 0.00000 2.77511 R23 2.63483 0.00000 0.00000 0.00000 0.00000 2.63483 R24 2.62753 -0.00000 0.00000 0.00000 0.00000 2.62753 R25 2.61390 0.00000 0.00000 -0.00000 -0.00000 2.61390 R26 2.03921 0.00000 0.00000 0.00000 0.00000 2.03921 R27 2.63618 0.00000 0.00000 0.00000 0.00000 2.63618 R28 2.59433 0.00000 0.00000 0.00000 0.00000 2.59433 R29 2.04946 0.00000 0.00000 0.00000 0.00000 2.04946 R30 2.57046 0.00000 0.00000 -0.00000 -0.00000 2.57046 R31 2.61316 -0.00000 0.00000 0.00000 0.00000 2.61316 R32 2.04186 0.00000 0.00000 0.00000 0.00000 2.04186 R33 2.63261 -0.00000 0.00000 0.00000 0.00000 2.63261 R34 2.03518 -0.00000 0.00000 -0.00000 -0.00000 2.03518 R35 2.77465 -0.00000 0.00000 0.00000 0.00000 2.77465 R36 2.64018 -0.00000 0.00000 0.00000 0.00000 2.64018 R37 2.64122 -0.00000 0.00000 0.00000 0.00000 2.64122 R38 2.61167 -0.00000 0.00000 -0.00000 -0.00000 2.61167 R39 2.04217 -0.00000 0.00000 -0.00000 -0.00000 2.04217 R40 2.64088 0.00000 0.00000 0.00000 0.00000 2.64088 R41 2.04100 -0.00000 0.00000 -0.00000 -0.00000 2.04100 R42 2.64127 0.00000 0.00000 -0.00000 -0.00000 2.64127 R43 2.69881 0.00000 0.00000 0.00000 0.00000 2.69881 R44 2.61109 -0.00000 0.00000 -0.00000 -0.00000 2.61109 R45 2.04124 -0.00000 0.00000 -0.00000 -0.00000 2.04124 R46 2.04053 -0.00000 0.00000 -0.00000 -0.00000 2.04053 A1 1.55286 -0.00000 0.00000 -0.00000 -0.00000 1.55286 A2 1.89948 0.00000 0.00000 -0.00000 -0.00000 1.89948 A3 1.78828 0.00000 0.00000 0.00000 0.00000 1.78828 A4 1.78391 0.00000 0.00000 -0.00000 -0.00000 1.78391 A5 1.91521 -0.00000 0.00000 0.00000 0.00000 1.91521 A6 2.10281 -0.00000 0.00000 -0.00000 -0.00000 2.10281 A7 2.25650 0.00000 0.00000 0.00000 0.00000 2.25650 A8 1.95894 -0.00000 0.00000 0.00000 0.00000 1.95894 A9 2.01197 -0.00000 0.00000 -0.00000 -0.00000 2.01197 A10 2.15007 0.00000 0.00000 -0.00000 -0.00000 2.15007 A11 2.12112 0.00000 0.00000 0.00000 0.00000 2.12112 A12 1.92524 -0.00000 0.00000 -0.00000 -0.00000 1.92524 A13 2.21875 0.00000 0.00000 0.00000 0.00000 2.21875 A14 2.13919 -0.00000 0.00000 -0.00000 -0.00000 2.13919 A15 1.93450 0.00000 0.00000 0.00000 0.00000 1.93450 A16 1.87756 -0.00000 0.00000 -0.00000 -0.00000 1.87756 A17 1.91910 0.00000 0.00000 0.00000 0.00000 1.91910 A18 1.92570 -0.00000 0.00000 0.00000 0.00000 1.92570 A19 1.88581 -0.00000 0.00000 0.00000 0.00000 1.88581 A20 1.92151 -0.00000 0.00000 -0.00000 -0.00000 1.92151 A21 1.83263 0.00000 0.00000 -0.00000 -0.00000 1.83263 A22 1.94308 0.00000 0.00000 0.00000 0.00000 1.94308 A23 1.95931 -0.00000 0.00000 -0.00000 -0.00000 1.95931 A24 1.91532 -0.00000 0.00000 0.00000 0.00000 1.91532 A25 1.97051 0.00000 0.00000 -0.00000 -0.00000 1.97051 A26 1.84494 -0.00000 0.00000 0.00000 0.00000 1.84494 A27 2.09276 0.00000 0.00000 0.00000 0.00000 2.09276 A28 2.11351 -0.00000 0.00000 -0.00000 -0.00000 2.11351 A29 2.07288 0.00000 0.00000 -0.00000 -0.00000 2.07288 A30 2.07531 0.00000 0.00000 0.00000 0.00000 2.07531 A31 2.13493 -0.00000 0.00000 -0.00000 -0.00000 2.13493 A32 2.07045 -0.00000 0.00000 0.00000 0.00000 2.07045 A33 2.06678 -0.00000 0.00000 -0.00000 -0.00000 2.06678 A34 2.08972 0.00000 0.00000 0.00000 0.00000 2.08972 A35 2.12474 -0.00000 0.00000 -0.00000 -0.00000 2.12474 A36 2.05626 0.00000 0.00000 0.00000 0.00000 2.05626 A37 2.07205 -0.00000 0.00000 -0.00000 -0.00000 2.07205 A38 2.15264 -0.00000 0.00000 0.00000 0.00000 2.15264 A39 2.11738 -0.00000 0.00000 -0.00000 -0.00000 2.11738 A40 2.05698 -0.00000 0.00000 -0.00000 -0.00000 2.05698 A41 2.11133 0.00000 0.00000 -0.00000 -0.00000 2.11133 A42 2.11337 0.00000 0.00000 0.00000 0.00000 2.11337 A43 2.22921 -0.00000 0.00000 -0.00000 -0.00000 2.22921 A44 2.04357 0.00000 0.00000 0.00000 0.00000 2.04357 A45 2.01020 0.00000 0.00000 -0.00000 -0.00000 2.01020 A46 1.96628 0.00000 0.00000 -0.00000 -0.00000 1.96628 A47 2.19193 -0.00000 0.00000 -0.00000 -0.00000 2.19193 A48 2.12377 0.00000 0.00000 0.00000 0.00000 2.12377 A49 1.94758 0.00000 0.00000 0.00000 0.00000 1.94758 A50 2.10236 -0.00000 0.00000 -0.00000 -0.00000 2.10236 A51 2.23321 -0.00000 0.00000 0.00000 0.00000 2.23321 A52 1.99908 -0.00000 0.00000 -0.00000 -0.00000 1.99908 A53 2.09328 -0.00000 0.00000 -0.00000 -0.00000 2.09328 A54 2.19076 0.00000 0.00000 0.00000 0.00000 2.19076 A55 2.12246 -0.00000 0.00000 0.00000 0.00000 2.12246 A56 2.08037 -0.00000 0.00000 -0.00000 -0.00000 2.08037 A57 2.08036 0.00000 0.00000 -0.00000 -0.00000 2.08036 A58 2.10554 0.00000 0.00000 0.00000 0.00000 2.10554 A59 2.10442 0.00000 0.00000 0.00000 0.00000 2.10442 A60 2.07321 -0.00000 0.00000 -0.00000 -0.00000 2.07321 A61 2.08986 -0.00000 0.00000 0.00000 0.00000 2.08986 A62 2.10170 0.00000 0.00000 -0.00000 -0.00000 2.10170 A63 2.09162 0.00000 0.00000 0.00000 0.00000 2.09162 A64 2.09527 0.00000 0.00000 -0.00000 -0.00000 2.09527 A65 2.09238 -0.00000 0.00000 0.00000 0.00000 2.09238 A66 2.09554 -0.00000 0.00000 0.00000 0.00000 2.09554 A67 2.09022 -0.00000 0.00000 -0.00000 -0.00000 2.09022 A68 2.09117 0.00000 0.00000 0.00000 0.00000 2.09117 A69 2.10179 0.00000 0.00000 -0.00000 -0.00000 2.10179 A70 2.10512 0.00000 0.00000 0.00000 0.00000 2.10512 A71 2.07568 0.00000 0.00000 -0.00000 -0.00000 2.07568 A72 2.10239 -0.00000 0.00000 -0.00000 -0.00000 2.10239 A73 3.14039 0.00000 0.00000 0.00000 0.00000 3.14039 A74 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D1 -0.00331 0.00000 0.00000 0.00000 0.00000 -0.00331 D2 3.08612 0.00000 0.00000 0.00000 0.00000 3.08612 D3 -0.00231 -0.00000 0.00000 0.00000 0.00000 -0.00231 D4 3.13036 -0.00000 0.00000 0.00000 0.00000 3.13036 D5 -2.86312 -0.00000 0.00000 -0.00000 -0.00000 -2.86312 D6 -0.79163 0.00000 0.00000 -0.00000 -0.00000 -0.79163 D7 1.27285 -0.00000 0.00000 -0.00000 -0.00000 1.27285 D8 0.00408 -0.00000 0.00000 -0.00000 -0.00000 0.00408 D9 3.13865 0.00000 0.00000 0.00000 0.00000 3.13865 D10 -0.01312 0.00000 0.00000 0.00000 0.00000 -0.01312 D11 3.13016 0.00000 0.00000 0.00000 0.00000 3.13016 D12 -0.01427 -0.00000 0.00000 -0.00000 -0.00000 -0.01427 D13 -3.02741 -0.00000 0.00000 -0.00000 -0.00000 -3.02741 D14 0.00631 0.00000 0.00000 0.00000 0.00000 0.00631 D15 -3.12838 -0.00000 0.00000 -0.00000 -0.00000 -3.12838 D16 0.01816 -0.00000 0.00000 -0.00000 -0.00000 0.01816 D17 -3.12503 -0.00000 0.00000 0.00000 0.00000 -3.12503 D18 3.01664 -0.00000 0.00000 0.00000 0.00000 3.01664 D19 -0.12655 0.00000 0.00000 0.00000 0.00000 -0.12655 D20 1.74106 -0.00000 0.00000 -0.00000 -0.00000 1.74106 D21 -0.36561 -0.00000 0.00000 -0.00000 -0.00000 -0.36561 D22 -2.45820 0.00000 0.00000 0.00000 0.00000 -2.45820 D23 -1.24411 -0.00000 0.00000 -0.00000 -0.00000 -1.24411 D24 2.93240 -0.00000 0.00000 -0.00000 -0.00000 2.93240 D25 0.83981 -0.00000 0.00000 -0.00000 -0.00000 0.83981 D26 0.00822 -0.00000 0.00000 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-3.10264 0.00000 0.00000 0.00000 0.00000 -3.10264 D64 0.10828 0.00000 0.00000 0.00000 0.00000 0.10828 D65 0.10687 0.00000 0.00000 0.00000 0.00000 0.10687 D66 -2.96539 -0.00000 0.00000 0.00000 0.00000 -2.96539 D67 -0.04617 -0.00000 0.00000 -0.00000 -0.00000 -0.04617 D68 3.02264 -0.00000 0.00000 -0.00000 -0.00000 3.02264 D69 3.03001 0.00000 0.00000 0.00000 0.00000 3.03001 D70 -0.05150 0.00000 0.00000 -0.00000 -0.00000 -0.05150 D71 0.09394 -0.00000 0.00000 -0.00000 -0.00000 0.09394 D72 -3.10423 -0.00000 0.00000 0.00000 0.00000 -3.10423 D73 -3.07043 -0.00000 0.00000 -0.00000 -0.00000 -3.07043 D74 0.01459 -0.00000 0.00000 0.00000 0.00000 0.01459 D75 0.00763 0.00000 0.00000 -0.00000 -0.00000 0.00762 D76 3.13737 -0.00000 0.00000 0.00000 0.00000 3.13738 D77 -3.12421 0.00000 0.00000 -0.00001 -0.00001 -3.12422 D78 0.00554 -0.00000 0.00000 -0.00000 -0.00000 0.00554 D79 -3.06105 -0.00000 0.00000 -0.00005 -0.00005 -3.06110 D80 0.08039 -0.00000 0.00000 -0.00005 -0.00005 0.08034 D81 0.09298 -0.00000 0.00000 -0.00005 -0.00005 0.09292 D82 -3.04877 -0.00000 0.00000 -0.00005 -0.00005 -3.04882 D83 -3.13844 0.00000 0.00000 -0.00000 -0.00000 -3.13844 D84 0.01037 -0.00000 0.00000 -0.00000 -0.00000 0.01037 D85 0.00331 0.00000 0.00000 -0.00000 -0.00000 0.00330 D86 -3.13107 -0.00000 0.00000 -0.00001 -0.00001 -3.13107 D87 3.13867 0.00000 0.00000 0.00000 0.00000 3.13867 D88 -0.00176 -0.00000 0.00000 0.00000 0.00000 -0.00176 D89 -0.00307 0.00000 0.00000 0.00000 0.00000 -0.00307 D90 3.13968 -0.00000 0.00000 0.00000 0.00000 3.13969 D91 -0.00119 -0.00000 0.00000 0.00000 0.00000 -0.00119 D92 -3.14033 -0.00000 0.00000 -0.00000 -0.00000 -3.14033 D93 3.13330 0.00000 0.00000 0.00000 0.00000 3.13331 D94 -0.00583 0.00000 0.00000 0.00000 0.00000 -0.00582 D95 -0.00119 0.00000 0.00000 0.00000 0.00000 -0.00119 D96 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 D97 3.13796 0.00000 0.00000 0.00000 0.00000 3.13796 D98 -0.00250 0.00000 0.00000 0.00000 0.00000 -0.00250 D99 0.00142 0.00000 0.00000 -0.00000 -0.00000 0.00142 D100 -3.14100 0.00000 0.00000 -0.00000 -0.00000 -3.14100 D101 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D102 -0.00054 0.00000 0.00000 0.00000 0.00000 -0.00054 D103 0.00073 -0.00000 0.00000 -0.00000 -0.00000 0.00073 D104 3.14114 0.00000 0.00000 -0.00000 -0.00000 3.14114 D105 -3.14003 -0.00000 0.00000 -0.00000 -0.00000 -3.14003 D106 0.00038 0.00000 0.00000 -0.00000 -0.00000 0.00038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000179 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-4.518911D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230430 5.330084 7.763599 2 9 0 -0.203580 7.355416 1.467816 3 9 0 3.054922 10.102382 4.835539 4 8 0 2.795750 5.892482 5.092402 5 1 0 1.848590 5.713658 5.056491 6 7 0 4.825380 6.250017 1.486283 7 7 0 4.794775 8.246452 2.543002 8 7 0 4.713263 7.233249 3.433530 9 7 0 1.924306 7.702738 8.770838 10 7 0 -0.168174 9.200037 15.905341 11 6 0 4.864255 7.603944 1.395708 12 6 0 4.719675 6.055159 2.783238 13 6 0 4.478085 7.503276 4.826039 14 6 0 2.992693 7.285282 5.184378 15 6 0 2.086292 8.055937 4.170264 16 6 0 1.291248 7.347087 3.270550 17 6 0 0.557311 8.048023 2.330701 18 6 0 0.529591 9.442633 2.312419 19 6 0 1.357705 10.111249 3.179558 20 6 0 2.140991 9.441470 4.067296 21 6 0 2.641611 7.810412 6.510101 22 6 0 2.259319 7.094469 7.629693 23 6 0 1.765556 5.490817 9.380489 24 6 0 1.654982 6.829081 9.751420 25 6 0 1.266453 7.316553 11.080809 26 6 0 1.070429 6.442314 12.152836 27 6 0 0.701206 6.922703 13.394979 28 6 0 0.523253 8.296112 13.582259 29 6 0 0.719745 9.179050 12.516718 30 6 0 1.088539 8.688660 11.278704 31 6 0 0.141666 8.795879 14.864533 32 1 0 4.952237 8.129960 0.460008 33 1 0 4.647793 5.111001 3.294410 34 1 0 1.281016 6.268615 3.235137 35 1 0 -0.185332 9.941249 1.667080 36 1 0 2.660958 8.883478 6.635185 37 1 0 1.585642 4.618593 9.986067 38 1 0 1.211352 5.378260 12.027247 39 1 0 0.551751 6.243772 14.221551 40 1 0 0.581686 10.239938 12.665853 41 1 0 1.242907 9.360580 10.447641 42 1 0 4.763420 8.531829 5.012633 43 1 0 5.075302 6.832105 5.440656 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.047216 0.000000 3 F 5.659342 5.431870 0.000000 4 O 2.787682 4.926842 4.225684 0.000000 5 H 2.760681 4.448074 4.556857 0.964561 0.000000 6 N 6.854541 5.149047 5.403031 4.153471 4.679246 7 N 6.506589 5.189751 3.424513 4.004587 4.627383 8 N 5.341909 5.296631 3.598284 2.868165 3.626225 9 N 2.595714 7.614634 4.745858 4.191340 4.214088 10 N 9.328334 14.554931 11.564735 11.689500 11.572369 11 C 7.256550 5.074437 4.620424 4.568738 5.105757 12 C 5.614808 5.259224 4.833565 3.010015 3.677966 13 C 4.289985 5.763463 2.963247 2.344325 3.189057 14 C 3.325090 4.902438 2.839298 1.409658 1.948159 15 C 4.512549 3.610743 2.359825 2.456462 2.515585 16 C 5.013766 2.341886 3.626484 2.774625 2.483607 17 C 6.301023 1.342844 4.090558 4.157398 3.813999 18 C 7.037135 2.367988 3.630247 5.046518 4.814036 19 C 6.680914 3.600317 2.371265 4.850251 4.806522 20 C 5.529390 4.075037 1.364651 3.751648 3.867892 21 C 2.809333 5.807475 2.868468 2.389997 2.671749 22 C 1.769695 6.640986 4.181844 2.858387 2.949017 23 C 1.690052 8.364485 6.601937 4.428354 4.330532 24 C 2.555302 8.505844 6.069615 4.887230 4.829494 25 C 3.984870 9.724820 7.068441 6.342534 6.261034 26 C 4.674191 10.799375 8.418856 7.288948 7.175972 27 C 6.048752 11.969256 9.429441 8.624457 8.503450 28 C 6.750451 12.172630 9.283161 9.111495 9.006348 29 C 6.299909 11.236387 8.081220 8.380441 8.302904 30 C 4.993988 9.985020 6.883287 7.000251 6.938605 31 C 8.173001 13.478359 10.524958 10.534155 10.421677 32 H 8.281907 5.310182 5.160962 5.578155 6.049694 33 H 5.085793 5.648864 5.461336 2.696953 3.362092 34 H 4.721143 2.551192 4.517277 2.425970 1.986819 35 H 8.016626 2.593563 4.534792 6.083765 5.787700 36 H 3.753036 6.102643 2.208996 3.368145 3.633176 37 H 2.421020 9.124260 7.665420 5.199530 5.056583 38 H 4.384010 10.835717 8.799815 7.132098 7.007853 39 H 6.734830 12.824353 10.452366 9.407459 9.271522 40 H 7.131418 11.590217 8.212773 9.008863 8.943972 41 H 4.942083 9.313982 5.943851 6.566400 6.536925 42 H 4.922907 6.214560 2.327437 3.293059 4.054656 43 H 3.968050 6.627511 3.891377 2.490086 3.436593 6 7 8 9 10 6 N 0.000000 7 N 2.259058 0.000000 8 N 2.184281 1.351394 0.000000 9 N 7.974419 6.879038 6.040327 0.000000 10 N 15.541796 14.286088 13.536719 7.584294 0.000000 11 C 1.357510 1.316787 2.076760 7.940127 15.440283 12 C 1.315764 2.205701 1.345666 6.810283 14.351687 13 C 3.584025 2.421747 1.437812 4.703511 12.133329 14 C 4.255163 3.338894 2.455308 3.765424 11.340037 15 C 4.238833 3.165464 2.849661 4.616954 12.004317 16 C 4.108193 3.689564 3.427784 5.548011 12.853066 17 C 4.707683 4.247416 4.376302 6.592667 13.642739 18 C 5.415634 4.435742 4.862240 6.832543 13.612981 19 C 5.459034 3.961833 4.427996 6.114276 12.849287 20 C 4.904379 3.285439 3.448838 5.019308 12.063576 21 C 5.695825 4.534769 3.753685 2.374247 9.904367 22 C 6.711128 5.799140 4.863012 1.335828 8.877640 23 C 8.500434 7.970001 6.862315 2.299885 7.750570 24 C 8.871258 7.989276 7.030802 1.340654 6.842227 25 C 10.288750 9.284822 8.388582 2.432668 5.374178 26 C 11.309817 10.463010 9.482727 3.708865 4.818763 27 C 12.620552 11.673689 10.743533 4.846350 3.499142 28 C 13.000286 11.836958 11.030982 5.046267 2.586864 29 C 12.128725 10.814371 10.111312 4.202628 3.503085 30 C 10.761155 9.499696 8.763766 2.821337 4.821474 31 C 14.401255 13.182315 12.410042 6.442506 1.158718 32 H 2.145581 2.092183 3.114969 8.855551 16.307115 33 H 2.144345 3.227579 2.127810 6.642721 14.104941 34 H 3.952385 4.091136 3.570742 5.754522 13.085391 35 H 6.226164 5.333014 5.869399 7.741117 14.257552 36 H 6.175032 4.658856 4.145577 2.549081 9.697422 37 H 9.241416 8.880266 7.717136 3.332180 7.687867 38 H 11.177346 10.536525 9.463421 4.063951 5.616822 39 H 13.433204 12.585805 11.605113 5.807130 3.477492 40 H 12.605998 11.144336 10.552056 4.838507 3.483959 41 H 10.139805 8.737297 8.109665 2.454468 5.639452 42 H 4.200672 2.486263 2.045090 4.782474 11.975734 43 H 4.004790 3.236583 2.078591 4.666572 11.941976 11 12 13 14 15 11 C 0.000000 12 C 2.084437 0.000000 13 C 3.453467 2.515639 0.000000 14 C 4.237725 3.203302 1.543477 0.000000 15 C 3.952157 3.586316 2.540896 1.563297 0.000000 16 C 4.043190 3.696033 3.549630 2.561537 1.394291 17 C 4.429581 4.636978 4.679309 3.828358 2.392036 18 C 4.796920 5.408646 5.066556 4.355362 2.792459 19 C 4.665253 5.283159 4.387390 3.831263 2.395129 20 C 4.234389 4.445842 3.129584 2.573405 1.390431 21 C 5.580305 4.613976 2.510585 1.468524 2.417333 22 C 6.775532 5.533682 3.598684 2.560042 3.594719 23 C 8.821790 7.250450 5.670169 4.725814 5.816283 24 C 8.984308 7.651592 5.716978 4.780739 5.730664 25 C 10.335761 9.075546 7.033605 6.144004 6.998175 26 C 11.465527 10.062616 8.149829 7.277712 8.207143 27 C 12.719182 11.380236 9.382357 8.532078 9.396704 28 C 12.955132 11.800453 9.640575 8.811602 9.543921 29 C 11.972251 10.977193 8.722379 7.906698 8.531830 30 C 10.635142 9.606946 7.384514 6.537284 7.205953 31 C 14.322459 13.207097 11.011209 10.203708 10.894791 32 H 1.077018 3.123504 4.436190 5.183914 4.688830 33 H 3.141129 1.076057 2.845640 3.322474 4.000132 34 H 4.243372 3.474788 3.778440 2.786214 2.171969 35 H 5.570904 6.356618 6.137605 5.433727 3.870479 36 H 5.826135 5.203383 2.912030 2.183832 2.662874 37 H 9.667260 7.985402 6.581301 5.669854 6.774182 38 H 11.459800 9.910511 8.188079 7.323576 8.346715 39 H 13.599633 12.175474 10.260512 9.418781 10.327978 40 H 12.341193 11.502235 9.172455 8.397346 8.899928 41 H 9.906434 9.041946 6.746730 5.922040 6.466750 42 H 3.735410 3.332568 1.083584 2.172291 2.846590 43 H 4.123334 2.791412 1.088527 2.146697 3.470712 16 17 18 19 20 16 C 0.000000 17 C 1.383217 0.000000 18 C 2.426819 1.395005 0.000000 19 C 2.766458 2.370251 1.372861 0.000000 20 C 2.396520 2.732306 2.382478 1.360228 0.000000 21 C 3.540176 4.676339 4.974465 4.246738 2.979642 22 C 4.472483 5.646717 6.064588 5.451383 4.267680 23 C 6.403285 7.595964 8.191585 7.743790 6.631639 24 C 6.511706 7.599854 7.964665 7.351896 6.274556 25 C 7.810358 8.809217 9.052504 8.381433 7.380342 26 C 8.930978 9.965737 10.301855 9.698625 8.690051 27 C 10.150484 11.122288 11.366733 10.721597 9.768461 28 C 10.383728 11.254344 11.328011 10.592791 9.719231 29 C 9.443216 10.249905 10.209474 9.405241 8.572138 30 C 8.122280 8.986622 9.015273 8.227537 7.326580 31 C 11.740570 12.563001 12.574750 11.821489 10.999747 32 H 4.681332 4.777194 4.971351 4.923628 4.757698 33 H 4.033242 5.127073 6.056973 5.986681 5.063040 34 H 1.079101 2.123216 3.389754 3.843800 3.391025 35 H 3.388375 2.139210 1.084526 2.167361 3.379733 36 H 3.944284 4.863321 4.851977 3.891947 2.678764 37 H 7.254621 8.451218 9.125321 8.749274 7.655091 38 H 8.975657 10.078611 10.552810 10.035149 8.985251 39 H 11.031255 12.026955 12.331286 11.727427 10.763822 40 H 9.856155 10.565058 10.384219 9.518853 8.775202 41 H 7.454336 8.250913 8.166847 7.307648 6.443749 42 H 4.061335 5.011804 5.103530 4.177754 2.932276 43 H 4.392451 5.618052 6.104441 5.448474 4.159938 21 22 23 24 25 21 C 0.000000 22 C 1.382826 0.000000 23 C 3.793035 2.425034 0.000000 24 C 3.527406 2.222022 1.393115 0.000000 25 C 4.798575 3.597958 2.544308 1.468283 0.000000 26 C 6.015044 4.722032 3.012384 2.501617 1.397126 27 C 7.207963 5.974591 4.393094 3.767489 2.414540 28 C 7.398564 6.315925 5.202679 4.255386 2.787317 29 C 6.453385 5.531617 4.953051 3.747518 2.414461 30 C 5.091455 4.150597 3.779918 2.472142 1.397675 31 C 8.775956 7.728012 6.605694 5.683515 4.215462 32 H 6.484191 7.728417 9.833361 9.944573 11.271559 33 H 4.653199 5.332320 6.744769 7.321319 8.770743 34 H 3.867008 4.577252 6.213300 6.551025 7.915362 35 H 5.998911 7.045086 9.116413 8.856010 9.880030 36 H 1.080505 2.085884 4.455175 3.865677 4.915635 37 H 4.835816 3.483720 1.076972 2.223989 2.929049 38 H 6.196765 4.835503 2.706500 2.735156 2.157721 39 H 8.141764 6.862366 5.047390 4.641312 3.394985 40 H 6.931029 6.170197 5.894855 4.613006 3.395210 41 H 4.456861 3.756219 4.048091 2.657633 2.139977 42 H 2.695353 3.896861 6.108445 5.917587 7.108335 43 H 2.832605 3.576378 5.317495 5.502844 6.823001 26 27 28 29 30 26 C 0.000000 27 C 1.382035 0.000000 28 C 2.404001 1.397495 0.000000 29 C 2.783004 2.421319 1.397700 0.000000 30 C 2.410499 2.783389 2.404165 1.381727 0.000000 31 C 3.708796 2.445703 1.428146 2.448107 3.710288 32 H 12.435385 13.669024 13.850523 12.821031 11.501500 33 H 9.645809 10.994513 11.532415 10.818020 9.445469 34 H 8.921876 10.197372 10.571087 9.743378 8.401942 35 H 11.125222 12.142536 12.049069 10.913971 9.776249 36 H 6.239674 7.306167 7.292230 6.200653 4.906396 37 H 2.878591 4.208542 5.252181 5.286940 4.299240 38 H 1.080668 2.125146 3.377189 3.863581 3.396197 39 H 2.141969 1.080049 2.149792 3.398608 3.863415 40 H 3.863159 3.398522 2.149807 1.080178 2.141855 41 H 3.384333 3.863093 3.387746 2.141899 1.079801 42 H 8.305825 9.452755 9.564155 8.548771 7.265878 43 H 7.825874 9.078115 9.441937 8.634216 7.309164 31 32 33 34 35 31 C 0.000000 32 H 15.201164 0.000000 33 H 12.951883 4.152184 0.000000 34 H 11.955252 4.964253 3.560726 0.000000 35 H 13.251097 5.579642 7.024144 4.254083 0.000000 36 H 8.606781 6.629522 5.416629 4.505782 5.822569 37 H 6.582872 10.696236 7.375467 6.956323 10.033572 38 H 4.568866 12.464634 9.388451 8.837352 11.406343 39 H 2.663615 14.570589 11.724468 11.010619 13.108370 40 H 2.667043 13.135311 11.430799 10.256650 11.029530 41 H 4.586999 10.725035 8.990044 7.847414 8.914892 42 H 10.885323 4.574227 3.829846 4.517606 6.137535 43 H 10.816961 5.148439 2.784121 4.424753 7.181986 36 37 38 39 40 36 H 0.000000 37 H 5.529373 0.000000 38 H 6.592590 2.209887 0.000000 39 H 8.304803 4.652898 2.449317 0.000000 40 H 6.521680 6.307828 4.943704 4.288407 0.000000 41 H 4.095524 4.776710 4.284276 4.943135 2.476075 42 H 2.678932 7.081436 8.471540 10.381595 8.886861 43 H 3.385866 6.143137 7.773478 9.895088 9.165664 41 42 43 41 H 0.000000 42 H 6.528411 0.000000 43 H 6.793404 1.780319 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3366377 0.0584630 0.0557307 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.4822136081 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.4469676290 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-47478.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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 3177. Iteration 1 A*A^-1 deviation from orthogonality is 1.84D-15 for 2409 2242. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2671. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 2043 1739. Error on total polarization charges = 0.00602 SCF Done: E(RPW6B95D3) = -1756.79213802 A.U. after 5 cycles NFock= 5 Conv=0.44D-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 -0.000000565 -0.000000080 -0.000000187 2 9 -0.000000987 0.000001137 0.000000399 3 9 0.000000426 -0.000000143 -0.000000001 4 8 -0.000000832 -0.000000045 -0.000000221 5 1 -0.000000901 0.000000235 -0.000000085 6 7 -0.000001332 -0.000000476 -0.000000518 7 7 -0.000000516 -0.000000533 -0.000000395 8 7 -0.000000698 -0.000000572 -0.000000418 9 7 0.000000345 -0.000000066 0.000000062 10 7 0.000002023 0.000000128 0.000000501 11 6 -0.000000935 -0.000000499 -0.000000461 12 6 -0.000001187 -0.000000528 -0.000000564 13 6 -0.000000371 -0.000000599 -0.000000414 14 6 -0.000000352 -0.000000235 -0.000000113 15 6 -0.000000354 0.000000307 0.000000006 16 6 -0.000000715 0.000000503 0.000000133 17 6 -0.000000628 0.000000775 0.000000278 18 6 -0.000000175 0.000000835 0.000000394 19 6 0.000000200 0.000000500 0.000000339 20 6 0.000000121 0.000000211 0.000000136 21 6 0.000000005 -0.000000127 -0.000000044 22 6 -0.000000024 -0.000000061 -0.000000088 23 6 -0.000000271 -0.000000032 -0.000000035 24 6 0.000000223 -0.000000026 0.000000009 25 6 0.000000630 -0.000000000 0.000000139 26 6 0.000000515 0.000000006 0.000000118 27 6 0.000000902 0.000000019 0.000000200 28 6 0.000001346 0.000000074 0.000000326 29 6 0.000001432 0.000000065 0.000000331 30 6 0.000001075 0.000000047 0.000000266 31 6 0.000001720 0.000000102 0.000000422 32 1 -0.000000912 -0.000000445 -0.000000430 33 1 -0.000001398 -0.000000545 -0.000000585 34 1 -0.000001033 0.000000535 0.000000051 35 1 -0.000000143 0.000001109 0.000000547 36 1 0.000000379 -0.000000148 -0.000000003 37 1 -0.000000429 -0.000000032 -0.000000096 38 1 0.000000173 -0.000000049 0.000000011 39 1 0.000000810 0.000000020 0.000000184 40 1 0.000001800 0.000000108 0.000000447 41 1 0.000001144 0.000000047 0.000000272 42 1 -0.000000022 -0.000000701 -0.000000370 43 1 -0.000000492 -0.000000823 -0.000000544 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002023 RMS 0.000000593 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 0.000000017 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= -4.96D-11 DEPred=-4.52D-12 R= 1.10D+01 Trust test= 1.10D+01 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 0 0 0 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 0 0 1 1 0 -1 1 0 Eigenvalues --- 0.00091 0.00352 0.00557 0.00669 0.01097 Eigenvalues --- 0.01191 0.01474 0.01531 0.01615 0.01840 Eigenvalues --- 0.01850 0.01879 0.01956 0.02083 0.02119 Eigenvalues --- 0.02122 0.02137 0.02182 0.02188 0.02218 Eigenvalues --- 0.02226 0.02231 0.02254 0.02258 0.02263 Eigenvalues --- 0.02305 0.02361 0.02427 0.02507 0.02531 Eigenvalues --- 0.02611 0.03423 0.04288 0.05293 0.05424 Eigenvalues --- 0.05609 0.06213 0.06386 0.07178 0.07469 Eigenvalues --- 0.08123 0.08164 0.09305 0.12722 0.13097 Eigenvalues --- 0.15524 0.15720 0.15839 0.15925 0.15977 Eigenvalues --- 0.16001 0.16004 0.16013 0.16037 0.16124 Eigenvalues --- 0.16214 0.16509 0.19811 0.21600 0.22058 Eigenvalues --- 0.22858 0.23064 0.23312 0.23571 0.23710 Eigenvalues --- 0.23927 0.24305 0.24793 0.24906 0.24931 Eigenvalues --- 0.25116 0.25658 0.25863 0.26245 0.26525 Eigenvalues --- 0.27577 0.30710 0.32845 0.34225 0.34687 Eigenvalues --- 0.34910 0.35416 0.35517 0.35798 0.35863 Eigenvalues --- 0.35884 0.35927 0.35975 0.36059 0.36255 Eigenvalues --- 0.36403 0.36510 0.37016 0.38596 0.39901 Eigenvalues --- 0.40535 0.41137 0.41677 0.42400 0.42993 Eigenvalues --- 0.43855 0.44777 0.45070 0.46121 0.46277 Eigenvalues --- 0.46892 0.47265 0.47507 0.47612 0.49596 Eigenvalues --- 0.49858 0.51432 0.52302 0.52653 0.53784 Eigenvalues --- 0.53997 0.54436 0.54580 0.55960 0.57001 Eigenvalues --- 0.60955 0.67580 1.28721 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 48 47 46 45 44 43 42 41 40 39 RFO step: Lambda=-8.20013081D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.11812667D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004362 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34424 0.00000 0.00000 0.00000 0.00000 3.34424 R2 3.19374 0.00000 0.00000 0.00000 0.00000 3.19374 R3 2.53761 -0.00000 0.00000 -0.00000 -0.00000 2.53761 R4 2.57882 -0.00000 0.00000 -0.00000 -0.00000 2.57882 R5 1.82276 -0.00000 0.00000 0.00000 0.00000 1.82276 R6 2.66387 -0.00000 0.00000 -0.00000 -0.00000 2.66387 R7 2.56532 -0.00000 0.00000 -0.00000 -0.00000 2.56532 R8 2.48643 -0.00000 0.00000 -0.00000 -0.00000 2.48643 R9 2.55376 0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48837 0.00000 0.00000 0.00000 0.00000 2.48837 R11 2.54294 0.00000 0.00000 0.00000 0.00000 2.54294 R12 2.71707 -0.00000 0.00000 -0.00000 -0.00000 2.71707 R13 2.52435 0.00000 0.00000 0.00000 0.00000 2.52435 R14 2.53347 0.00000 0.00000 -0.00000 -0.00000 2.53347 R15 2.18966 -0.00000 0.00000 -0.00000 -0.00000 2.18966 R16 2.03527 -0.00000 0.00000 0.00000 0.00000 2.03527 R17 2.03345 0.00000 0.00000 0.00000 0.00000 2.03345 R18 2.91675 -0.00000 0.00000 0.00000 0.00000 2.91675 R19 2.04768 -0.00000 0.00000 0.00000 0.00000 2.04768 R20 2.05702 -0.00000 0.00000 0.00000 0.00000 2.05702 R21 2.95420 0.00000 0.00000 0.00000 0.00000 2.95420 R22 2.77511 0.00000 0.00000 -0.00000 -0.00000 2.77511 R23 2.63483 0.00000 0.00000 -0.00000 -0.00000 2.63483 R24 2.62753 -0.00000 0.00000 -0.00000 -0.00000 2.62753 R25 2.61390 -0.00000 0.00000 0.00000 0.00000 2.61390 R26 2.03921 -0.00000 0.00000 -0.00000 -0.00000 2.03921 R27 2.63618 0.00000 0.00000 -0.00000 -0.00000 2.63618 R28 2.59433 0.00000 0.00000 0.00000 0.00000 2.59433 R29 2.04946 0.00000 0.00000 0.00000 0.00000 2.04946 R30 2.57046 -0.00000 0.00000 0.00000 0.00000 2.57046 R31 2.61316 -0.00000 0.00000 -0.00000 -0.00000 2.61316 R32 2.04186 -0.00000 0.00000 -0.00000 -0.00000 2.04186 R33 2.63261 -0.00000 0.00000 -0.00000 -0.00000 2.63261 R34 2.03518 0.00000 0.00000 0.00000 0.00000 2.03518 R35 2.77465 0.00000 0.00000 -0.00000 -0.00000 2.77465 R36 2.64018 0.00000 0.00000 -0.00000 -0.00000 2.64018 R37 2.64122 -0.00000 0.00000 -0.00000 -0.00000 2.64122 R38 2.61167 -0.00000 0.00000 0.00000 0.00000 2.61167 R39 2.04217 0.00000 0.00000 0.00000 0.00000 2.04217 R40 2.64088 -0.00000 0.00000 -0.00000 -0.00000 2.64088 R41 2.04100 -0.00000 0.00000 0.00000 0.00000 2.04100 R42 2.64127 -0.00000 0.00000 0.00000 0.00000 2.64127 R43 2.69881 -0.00000 0.00000 0.00000 0.00000 2.69881 R44 2.61109 -0.00000 0.00000 0.00000 0.00000 2.61109 R45 2.04124 -0.00000 0.00000 0.00000 0.00000 2.04124 R46 2.04053 -0.00000 0.00000 0.00000 0.00000 2.04053 A1 1.55286 0.00000 0.00000 0.00000 0.00000 1.55286 A2 1.89948 -0.00000 0.00000 -0.00000 -0.00000 1.89948 A3 1.78828 0.00000 0.00000 0.00000 0.00000 1.78828 A4 1.78391 -0.00000 0.00000 -0.00000 -0.00000 1.78391 A5 1.91521 -0.00000 0.00000 -0.00000 -0.00000 1.91521 A6 2.10281 0.00000 0.00000 -0.00000 -0.00000 2.10281 A7 2.25650 -0.00000 0.00000 0.00000 0.00000 2.25650 A8 1.95894 0.00000 0.00000 -0.00000 -0.00000 1.95894 A9 2.01197 0.00000 0.00000 0.00000 0.00000 2.01197 A10 2.15007 0.00000 0.00000 0.00000 0.00000 2.15007 A11 2.12112 -0.00000 0.00000 -0.00000 -0.00000 2.12112 A12 1.92524 0.00000 0.00000 0.00000 0.00000 1.92524 A13 2.21875 -0.00000 0.00000 -0.00000 -0.00000 2.21875 A14 2.13919 -0.00000 0.00000 0.00000 0.00000 2.13919 A15 1.93450 -0.00000 0.00000 -0.00000 -0.00000 1.93450 A16 1.87756 0.00000 0.00000 0.00000 0.00000 1.87756 A17 1.91910 0.00000 0.00000 -0.00000 -0.00000 1.91910 A18 1.92570 0.00000 0.00000 -0.00000 -0.00000 1.92570 A19 1.88581 -0.00000 0.00000 0.00000 0.00000 1.88581 A20 1.92151 -0.00000 0.00000 0.00000 0.00000 1.92151 A21 1.83263 -0.00000 0.00000 0.00000 0.00000 1.83263 A22 1.94308 0.00000 0.00000 -0.00000 -0.00000 1.94308 A23 1.95931 0.00000 0.00000 0.00000 0.00000 1.95931 A24 1.91532 -0.00000 0.00000 -0.00000 -0.00000 1.91532 A25 1.97051 0.00000 0.00000 -0.00000 -0.00000 1.97051 A26 1.84494 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2.04357 A45 2.01020 0.00000 0.00000 0.00000 0.00000 2.01020 A46 1.96628 -0.00000 0.00000 0.00000 0.00000 1.96628 A47 2.19193 0.00000 0.00000 -0.00000 -0.00000 2.19193 A48 2.12377 0.00000 0.00000 -0.00000 -0.00000 2.12377 A49 1.94758 -0.00000 0.00000 -0.00000 -0.00000 1.94757 A50 2.10236 0.00000 0.00000 0.00000 0.00000 2.10236 A51 2.23321 0.00000 0.00000 -0.00000 -0.00000 2.23321 A52 1.99908 0.00000 0.00000 0.00000 0.00000 1.99908 A53 2.09328 0.00000 0.00000 0.00000 0.00000 2.09328 A54 2.19076 -0.00000 0.00000 -0.00000 -0.00000 2.19076 A55 2.12246 0.00000 0.00000 -0.00000 -0.00000 2.12246 A56 2.08037 0.00000 0.00000 0.00000 0.00000 2.08037 A57 2.08036 -0.00000 0.00000 0.00000 0.00000 2.08036 A58 2.10554 0.00000 0.00000 -0.00000 -0.00000 2.10554 A59 2.10442 -0.00000 0.00000 -0.00000 -0.00000 2.10442 A60 2.07321 -0.00000 0.00000 0.00000 0.00000 2.07321 A61 2.08986 -0.00000 0.00000 -0.00000 -0.00000 2.08986 A62 2.10170 0.00000 0.00000 0.00000 0.00000 2.10170 A63 2.09162 -0.00000 0.00000 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0.00000 0.00000 0.00822 D27 -3.08352 0.00000 0.00000 0.00000 0.00000 -3.08352 D28 -0.01022 -0.00000 0.00000 -0.00000 -0.00000 -0.01022 D29 -3.14069 -0.00000 0.00000 0.00000 0.00000 -3.14069 D30 1.21083 -0.00000 0.00000 -0.00000 -0.00000 1.21083 D31 -0.87924 -0.00000 0.00000 -0.00000 -0.00000 -0.87924 D32 -2.93236 -0.00000 0.00000 -0.00000 -0.00000 -2.93236 D33 -2.99446 0.00000 0.00000 -0.00000 -0.00000 -2.99446 D34 1.19865 -0.00000 0.00000 -0.00000 -0.00000 1.19865 D35 -0.85447 0.00000 0.00000 -0.00000 -0.00000 -0.85447 D36 -0.89297 0.00000 0.00000 -0.00000 -0.00000 -0.89297 D37 -2.98304 -0.00000 0.00000 -0.00000 -0.00000 -2.98304 D38 1.24702 0.00000 0.00000 -0.00000 -0.00000 1.24702 D39 -0.07081 0.00000 0.00000 0.00000 0.00000 -0.07081 D40 -3.11477 0.00000 0.00000 0.00000 0.00000 -3.11477 D41 1.95042 -0.00000 0.00000 -0.00000 -0.00000 1.95042 D42 -1.09354 -0.00000 0.00000 0.00000 0.00000 -1.09354 D43 -2.20289 0.00000 0.00000 -0.00000 -0.00000 -2.20289 D44 1.03634 0.00000 0.00000 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-3.10264 -0.00000 0.00000 -0.00000 -0.00000 -3.10264 D64 0.10828 -0.00000 0.00000 -0.00000 -0.00000 0.10828 D65 0.10687 -0.00000 0.00000 -0.00000 -0.00000 0.10687 D66 -2.96539 0.00000 0.00000 -0.00000 -0.00000 -2.96539 D67 -0.04617 0.00000 0.00000 0.00000 0.00000 -0.04617 D68 3.02264 -0.00000 0.00000 0.00000 0.00000 3.02264 D69 3.03001 -0.00000 0.00000 0.00000 0.00000 3.03001 D70 -0.05150 0.00000 0.00000 0.00000 0.00000 -0.05150 D71 0.09394 0.00000 0.00000 -0.00000 -0.00000 0.09394 D72 -3.10423 0.00000 0.00000 -0.00000 -0.00000 -3.10423 D73 -3.07043 0.00000 0.00000 0.00000 0.00000 -3.07043 D74 0.01459 0.00000 0.00000 -0.00000 -0.00000 0.01459 D75 0.00762 -0.00000 0.00000 0.00000 0.00000 0.00763 D76 3.13738 -0.00000 0.00000 -0.00000 -0.00000 3.13737 D77 -3.12422 -0.00000 0.00000 0.00001 0.00001 -3.12421 D78 0.00554 0.00000 0.00000 0.00001 0.00001 0.00554 D79 -3.06110 0.00000 0.00000 0.00007 0.00007 -3.06103 D80 0.08034 0.00000 0.00000 0.00007 0.00007 0.08041 D81 0.09292 0.00000 0.00000 0.00008 0.00008 0.09300 D82 -3.04882 0.00000 0.00000 0.00007 0.00007 -3.04875 D83 -3.13844 -0.00000 0.00000 0.00000 0.00000 -3.13844 D84 0.01037 0.00000 0.00000 0.00001 0.00001 0.01038 D85 0.00330 -0.00000 0.00000 0.00000 0.00000 0.00331 D86 -3.13107 0.00000 0.00000 0.00001 0.00001 -3.13106 D87 3.13867 -0.00000 0.00000 -0.00000 -0.00000 3.13867 D88 -0.00176 0.00000 0.00000 -0.00000 -0.00000 -0.00176 D89 -0.00307 -0.00000 0.00000 -0.00000 -0.00000 -0.00307 D90 3.13969 0.00000 0.00000 -0.00000 -0.00000 3.13968 D91 -0.00119 0.00000 0.00000 -0.00000 -0.00000 -0.00119 D92 -3.14033 0.00000 0.00000 0.00000 0.00000 -3.14033 D93 3.13331 0.00000 0.00000 -0.00001 -0.00001 3.13330 D94 -0.00582 -0.00000 0.00000 -0.00000 -0.00000 -0.00583 D95 -0.00119 -0.00000 0.00000 -0.00000 -0.00000 -0.00119 D96 3.14154 -0.00000 0.00000 -0.00000 -0.00000 3.14154 D97 3.13796 -0.00000 0.00000 -0.00000 -0.00000 3.13796 D98 -0.00250 -0.00000 0.00000 -0.00000 -0.00000 -0.00250 D99 0.00142 -0.00000 0.00000 0.00000 0.00000 0.00142 D100 -3.14100 -0.00000 0.00000 0.00000 0.00000 -3.14100 D101 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D102 -0.00054 -0.00000 0.00000 -0.00000 -0.00000 -0.00054 D103 0.00073 0.00000 0.00000 0.00000 0.00000 0.00073 D104 3.14114 -0.00000 0.00000 0.00000 0.00000 3.14114 D105 -3.14003 0.00000 0.00000 0.00000 0.00000 -3.14003 D106 0.00038 -0.00000 0.00000 0.00000 0.00000 0.00038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000267 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-1.067197D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230408 5.330083 7.763595 2 9 0 -0.203576 7.355451 1.467810 3 9 0 3.054946 10.102379 4.835543 4 8 0 2.795732 5.892481 5.092399 5 1 0 1.848571 5.713667 5.056486 6 7 0 4.825370 6.250002 1.486284 7 7 0 4.794785 8.246435 2.543006 8 7 0 4.713261 7.233232 3.433532 9 7 0 1.924306 7.702739 8.770838 10 7 0 -0.168172 9.200032 15.905345 11 6 0 4.864259 7.603929 1.395711 12 6 0 4.719662 6.055143 2.783238 13 6 0 4.478084 7.503259 4.826041 14 6 0 2.992688 7.285279 5.184377 15 6 0 2.086297 8.055945 4.170263 16 6 0 1.291248 7.347104 3.270546 17 6 0 0.557320 8.048049 2.330697 18 6 0 0.529615 9.442659 2.312417 19 6 0 1.357733 10.111265 3.179558 20 6 0 2.141011 9.441477 4.067297 21 6 0 2.641610 7.810410 6.510102 22 6 0 2.259312 7.094468 7.629692 23 6 0 1.765537 5.490817 9.380486 24 6 0 1.654976 6.829082 9.751420 25 6 0 1.266451 7.316553 11.080809 26 6 0 1.070505 6.442321 12.152855 27 6 0 0.701283 6.922708 13.394999 28 6 0 0.523253 8.296110 13.582261 29 6 0 0.719669 9.179042 12.516701 30 6 0 1.088463 8.688654 11.278686 31 6 0 0.141668 8.795875 14.864536 32 1 0 4.952248 8.129945 0.460011 33 1 0 4.647770 5.110985 3.294408 34 1 0 1.281005 6.268633 3.235132 35 1 0 -0.185302 9.941284 1.667076 36 1 0 2.660968 8.883475 6.635187 37 1 0 1.585609 4.618595 9.986063 38 1 0 1.211493 5.378273 12.027281 39 1 0 0.551889 6.243782 14.221586 40 1 0 0.581551 10.239924 12.665822 41 1 0 1.242773 9.360569 10.447609 42 1 0 4.763428 8.531809 5.012638 43 1 0 5.075293 6.832081 5.440658 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.047219 0.000000 3 F 5.659342 5.431870 0.000000 4 O 2.787682 4.926842 4.225684 0.000000 5 H 2.760683 4.448074 4.556857 0.964561 0.000000 6 N 6.854539 5.149045 5.403031 4.153470 4.679245 7 N 6.506588 5.189750 3.424513 4.004587 4.627383 8 N 5.341907 5.296630 3.598284 2.868164 3.626225 9 N 2.595714 7.614638 4.745858 4.191340 4.214090 10 N 9.328332 14.554935 11.564741 11.689500 11.572369 11 C 7.256549 5.074436 4.620424 4.568737 5.105756 12 C 5.614806 5.259223 4.833565 3.010014 3.677965 13 C 4.289984 5.763463 2.963248 2.344325 3.189057 14 C 3.325090 4.902439 2.839298 1.409658 1.948159 15 C 4.512551 3.610743 2.359825 2.456462 2.515585 16 C 5.013769 2.341886 3.626484 2.774625 2.483607 17 C 6.301026 1.342844 4.090558 4.157397 3.814000 18 C 7.037138 2.367988 3.630247 5.046518 4.814036 19 C 6.680917 3.600317 2.371265 4.850251 4.806522 20 C 5.529391 4.075037 1.364651 3.751648 3.867892 21 C 2.809333 5.807476 2.868469 2.389997 2.671749 22 C 1.769695 6.640988 4.181845 2.858387 2.949018 23 C 1.690052 8.364491 6.601938 4.428355 4.330534 24 C 2.555302 8.505849 6.069615 4.887230 4.829496 25 C 3.984870 9.724826 7.068443 6.342534 6.261036 26 C 4.674190 10.799411 8.418853 7.288949 7.175985 27 C 6.048751 11.969289 9.429439 8.624457 8.503461 28 C 6.750449 12.172635 9.283165 9.111495 9.006348 29 C 6.299907 11.236363 8.081229 8.380441 8.302894 30 C 4.993987 9.984993 6.883296 7.000250 6.938593 31 C 8.172999 13.478363 10.524963 10.534155 10.421677 32 H 8.281906 5.310180 5.160962 5.578155 6.049693 33 H 5.085791 5.648862 5.461337 2.696952 3.362092 34 H 4.721146 2.551193 4.517277 2.425969 1.986819 35 H 8.016630 2.593563 4.534792 6.083765 5.787701 36 H 3.753036 6.102643 2.208996 3.368145 3.633176 37 H 2.421021 9.124264 7.665422 5.199532 5.056585 38 H 4.384008 10.835778 8.799806 7.132097 7.007876 39 H 6.734829 12.824404 10.452362 9.407460 9.271540 40 H 7.131416 11.590172 8.212787 9.008862 8.943955 41 H 4.942082 9.313926 5.943865 6.566398 6.536902 42 H 4.922906 6.214559 2.327437 3.293059 4.054656 43 H 3.968048 6.627510 3.891377 2.490086 3.436593 6 7 8 9 10 6 N 0.000000 7 N 2.259058 0.000000 8 N 2.184281 1.351394 0.000000 9 N 7.974418 6.879037 6.040327 0.000000 10 N 15.541797 14.286091 13.536720 7.584295 0.000000 11 C 1.357510 1.316787 2.076760 7.940126 15.440285 12 C 1.315764 2.205701 1.345666 6.810282 14.351687 13 C 3.584025 2.421747 1.437812 4.703510 12.133330 14 C 4.255163 3.338895 2.455308 3.765424 11.340038 15 C 4.238832 3.165464 2.849661 4.616956 12.004320 16 C 4.108192 3.689564 3.427784 5.548013 12.853069 17 C 4.707681 4.247415 4.376302 6.592671 13.642744 18 C 5.415632 4.435741 4.862238 6.832547 13.612989 19 C 5.459032 3.961832 4.427995 6.114280 12.849295 20 C 4.904379 3.285439 3.448837 5.019310 12.063581 21 C 5.695825 4.534769 3.753685 2.374247 9.904368 22 C 6.711128 5.799140 4.863011 1.335828 8.877641 23 C 8.500433 7.970000 6.862313 2.299885 7.750567 24 C 8.871257 7.989275 7.030800 1.340654 6.842227 25 C 10.288748 9.284821 8.388580 2.432668 5.374177 26 C 11.309807 10.462996 9.482710 3.708863 4.818763 27 C 12.620543 11.673678 10.743520 4.846348 3.499142 28 C 13.000285 11.836959 11.030982 5.046268 2.586864 29 C 12.128733 10.814385 10.111326 4.202631 3.503085 30 C 10.761163 9.499710 8.763781 2.821340 4.821474 31 C 14.401255 13.182317 12.410043 6.442507 1.158718 32 H 2.145581 2.092183 3.114969 8.855551 16.307118 33 H 2.144345 3.227579 2.127810 6.642720 14.104939 34 H 3.952384 4.091135 3.570741 5.754524 13.085393 35 H 6.226161 5.333012 5.869397 7.741122 14.257561 36 H 6.175032 4.658857 4.145577 2.549081 9.697425 37 H 9.241416 8.880266 7.717136 3.332180 7.687861 38 H 11.177326 10.536499 9.463391 4.063946 5.616823 39 H 13.433190 12.585787 11.605091 5.807128 3.477492 40 H 12.606012 11.144359 10.552080 4.838512 3.483958 41 H 10.139821 8.737324 8.109693 2.454475 5.639452 42 H 4.200672 2.486263 2.045090 4.782473 11.975737 43 H 4.004791 3.236583 2.078591 4.666569 11.941976 11 12 13 14 15 11 C 0.000000 12 C 2.084437 0.000000 13 C 3.453467 2.515639 0.000000 14 C 4.237725 3.203301 1.543477 0.000000 15 C 3.952156 3.586315 2.540896 1.563297 0.000000 16 C 4.043189 3.696032 3.549630 2.561537 1.394291 17 C 4.429579 4.636977 4.679308 3.828358 2.392036 18 C 4.796918 5.408644 5.066556 4.355362 2.792459 19 C 4.665252 5.283158 4.387390 3.831263 2.395129 20 C 4.234388 4.445842 3.129584 2.573405 1.390430 21 C 5.580305 4.613976 2.510585 1.468524 2.417334 22 C 6.775531 5.533681 3.598683 2.560042 3.594721 23 C 8.821789 7.250448 5.670167 4.725814 5.816286 24 C 8.984306 7.651590 5.716975 4.780739 5.730666 25 C 10.335760 9.075544 7.033603 6.144004 6.998177 26 C 11.465516 10.062602 8.149809 7.277709 8.207154 27 C 12.719173 11.380224 9.382340 8.532075 9.396714 28 C 12.955132 11.800452 9.640575 8.811602 9.543924 29 C 11.972261 10.977203 8.722396 7.906701 8.531825 30 C 10.635153 9.606957 7.384533 6.537288 7.205947 31 C 14.322460 13.207096 11.011210 10.203710 10.894794 32 H 1.077018 3.123504 4.436190 5.183914 4.688829 33 H 3.141129 1.076057 2.845640 3.322474 4.000132 34 H 4.243371 3.474787 3.778440 2.786214 2.171969 35 H 5.570901 6.356616 6.137604 5.433727 3.870479 36 H 5.826135 5.203383 2.912030 2.183832 2.662875 37 H 9.667260 7.985401 6.581301 5.669855 6.774185 38 H 11.459779 9.910485 8.188042 7.323568 8.346731 39 H 13.599619 12.175456 10.260485 9.418777 10.327993 40 H 12.341211 11.502252 9.172485 8.397352 8.899918 41 H 9.906453 9.041967 6.746767 5.922047 6.466733 42 H 3.735410 3.332568 1.083584 2.172291 2.846589 43 H 4.123334 2.791413 1.088527 2.146697 3.470712 16 17 18 19 20 16 C 0.000000 17 C 1.383218 0.000000 18 C 2.426819 1.395005 0.000000 19 C 2.766457 2.370251 1.372862 0.000000 20 C 2.396520 2.732307 2.382478 1.360228 0.000000 21 C 3.540177 4.676341 4.974467 4.246739 2.979643 22 C 4.472485 5.646719 6.064591 5.451385 4.267681 23 C 6.403289 7.595969 8.191590 7.743794 6.631641 24 C 6.511710 7.599858 7.964671 7.351900 6.274558 25 C 7.810362 8.809223 9.052511 8.381438 7.380346 26 C 8.931000 9.965766 10.301884 9.698644 8.690061 27 C 10.150503 11.122315 11.366761 10.721616 9.768471 28 C 10.383732 11.254349 11.328018 10.592798 9.719235 29 C 9.443203 10.249887 10.209458 9.405233 8.572136 30 C 8.122264 8.986601 9.015255 8.227527 7.326577 31 C 11.740573 12.563006 12.574757 11.821496 10.999752 32 H 4.681331 4.777192 4.971348 4.923627 4.757697 33 H 4.033241 5.127071 6.056972 5.986680 5.063039 34 H 1.079101 2.123216 3.389754 3.843800 3.391025 35 H 3.388375 2.139210 1.084526 2.167361 3.379733 36 H 3.944284 4.863322 4.851978 3.891948 2.678765 37 H 7.254624 8.451222 9.125325 8.749277 7.655093 38 H 8.975692 10.078659 10.552856 10.035178 8.985264 39 H 11.031285 12.026997 12.331327 11.727455 10.763835 40 H 9.856129 10.565023 10.384187 9.518835 8.775196 41 H 7.454302 8.250867 8.166804 7.307621 6.443737 42 H 4.061335 5.011803 5.103529 4.177753 2.932275 43 H 4.392451 5.618052 6.104441 5.448474 4.159938 21 22 23 24 25 21 C 0.000000 22 C 1.382826 0.000000 23 C 3.793036 2.425034 0.000000 24 C 3.527406 2.222022 1.393115 0.000000 25 C 4.798575 3.597958 2.544307 1.468283 0.000000 26 C 6.015040 4.722029 3.012384 2.501616 1.397126 27 C 7.207960 5.974590 4.393093 3.767488 2.414540 28 C 7.398566 6.315926 5.202677 4.255386 2.787317 29 C 6.453390 5.531619 4.953048 3.747518 2.414460 30 C 5.091461 4.150599 3.779914 2.472142 1.397675 31 C 8.775957 7.728012 6.605692 5.683514 4.215462 32 H 6.484191 7.728417 9.833360 9.944572 11.271559 33 H 4.653198 5.332318 6.744767 7.321316 8.770740 34 H 3.867008 4.577253 6.213304 6.551028 7.915365 35 H 5.998913 7.045089 9.116420 8.856017 9.880039 36 H 1.080505 2.085884 4.455175 3.865676 4.915636 37 H 4.835817 3.483720 1.076972 2.223988 2.929046 38 H 6.196756 4.835498 2.706502 2.735154 2.157721 39 H 8.141760 6.862363 5.047390 4.641311 3.394985 40 H 6.931037 6.170201 5.894851 4.613006 3.395210 41 H 4.456871 3.756224 4.048088 2.657633 2.139977 42 H 2.695352 3.896860 6.108443 5.917584 7.108333 43 H 2.832605 3.576376 5.317492 5.502840 6.822998 26 27 28 29 30 26 C 0.000000 27 C 1.382035 0.000000 28 C 2.404001 1.397495 0.000000 29 C 2.783004 2.421319 1.397700 0.000000 30 C 2.410499 2.783389 2.404165 1.381727 0.000000 31 C 3.708796 2.445703 1.428147 2.448107 3.710288 32 H 12.435376 13.669017 13.850524 12.821041 11.501509 33 H 9.645794 10.994500 11.532414 10.818029 9.445479 34 H 8.921898 10.197392 10.571089 9.743362 8.401925 35 H 11.125257 12.142570 12.049078 10.913952 9.776226 36 H 6.239668 7.306164 7.292232 6.200662 4.906405 37 H 2.878592 4.208541 5.252176 5.286932 4.299233 38 H 1.080668 2.125146 3.377189 3.863582 3.396197 39 H 2.141969 1.080049 2.149792 3.398608 3.863415 40 H 3.863159 3.398522 2.149807 1.080178 2.141855 41 H 3.384334 3.863093 3.387746 2.141900 1.079801 42 H 8.305802 9.452735 9.564156 8.548793 7.265902 43 H 7.825844 9.078090 9.441936 8.634239 7.309190 31 32 33 34 35 31 C 0.000000 32 H 15.201167 0.000000 33 H 12.951881 4.152184 0.000000 34 H 11.955253 4.964252 3.560725 0.000000 35 H 13.251106 5.579638 7.024142 4.254083 0.000000 36 H 8.606784 6.629522 5.416629 4.505782 5.822571 37 H 6.582867 10.696237 7.375467 6.956326 10.033577 38 H 4.568867 12.464616 9.388424 8.837390 11.406399 39 H 2.663615 14.570577 11.724448 11.010650 13.108421 40 H 2.667043 13.135327 11.430816 10.256623 11.029491 41 H 4.586999 10.725052 8.990064 7.847379 8.914840 42 H 10.885325 4.574227 3.829847 4.517606 6.137534 43 H 10.816960 5.148439 2.784122 4.424753 7.181985 36 37 38 39 40 36 H 0.000000 37 H 5.529373 0.000000 38 H 6.592578 2.209897 0.000000 39 H 8.304796 4.652899 2.449318 0.000000 40 H 6.521693 6.307819 4.943704 4.288407 0.000000 41 H 4.095540 4.776702 4.284276 4.943136 2.476075 42 H 2.678932 7.081436 8.471496 10.381564 8.886900 43 H 3.385866 6.143136 7.773423 9.895049 9.165703 41 42 43 41 H 0.000000 42 H 6.528458 0.000000 43 H 6.793454 1.780319 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3366380 0.0584630 0.0557306 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.4821491109 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.4469031305 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-47478.chk" B after Tr= -0.000063 0.000036 -0.000020 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1445. Iteration 1 A*A^-1 deviation from orthogonality is 2.99D-15 for 2591 2461. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1445. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3172 1133. Error on total polarization charges = 0.00602 SCF Done: E(RPW6B95D3) = -1756.79213802 A.U. after 6 cycles NFock= 6 Conv=0.15D-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 -0.000000573 -0.000000096 -0.000000176 2 9 -0.000000981 0.000001117 0.000000382 3 9 0.000000427 -0.000000179 0.000000011 4 8 -0.000000927 -0.000000128 -0.000000202 5 1 -0.000000839 0.000000224 -0.000000072 6 7 -0.000001371 -0.000000486 -0.000000539 7 7 -0.000000550 -0.000000545 -0.000000410 8 7 -0.000000699 -0.000000580 -0.000000466 9 7 0.000000354 -0.000000040 -0.000000015 10 7 0.000002018 0.000000139 0.000000523 11 6 -0.000000881 -0.000000452 -0.000000464 12 6 -0.000001164 -0.000000547 -0.000000523 13 6 -0.000000388 -0.000000591 -0.000000390 14 6 -0.000000328 -0.000000090 -0.000000186 15 6 -0.000000329 0.000000194 0.000000074 16 6 -0.000000668 0.000000540 0.000000146 17 6 -0.000000640 0.000000763 0.000000289 18 6 -0.000000181 0.000000882 0.000000414 19 6 0.000000195 0.000000509 0.000000319 20 6 0.000000110 0.000000223 0.000000131 21 6 -0.000000025 -0.000000089 -0.000000083 22 6 -0.000000065 -0.000000063 -0.000000019 23 6 -0.000000227 -0.000000046 -0.000000081 24 6 0.000000245 -0.000000043 0.000000068 25 6 0.000000600 0.000000007 0.000000125 26 6 0.000000518 -0.000000033 0.000000122 27 6 0.000000858 0.000000038 0.000000222 28 6 0.000001339 0.000000085 0.000000344 29 6 0.000001456 0.000000078 0.000000372 30 6 0.000001081 0.000000076 0.000000274 31 6 0.000001749 0.000000065 0.000000338 32 1 -0.000000916 -0.000000450 -0.000000425 33 1 -0.000001388 -0.000000523 -0.000000589 34 1 -0.000001042 0.000000530 0.000000058 35 1 -0.000000139 0.000001093 0.000000559 36 1 0.000000370 -0.000000150 0.000000001 37 1 -0.000000420 -0.000000031 -0.000000109 38 1 0.000000146 -0.000000038 0.000000014 39 1 0.000000806 0.000000018 0.000000160 40 1 0.000001817 0.000000096 0.000000436 41 1 0.000001164 0.000000050 0.000000283 42 1 -0.000000017 -0.000000715 -0.000000376 43 1 -0.000000495 -0.000000811 -0.000000540 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002018 RMS 0.000000593 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 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= 3.77D-11 DEPred=-1.07D-11 R=-3.54D+00 Trust test=-3.54D+00 RLast= 1.47D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 0 0 ITU= 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 0 0 1 1 0 -1 1 0 Eigenvalues --- 0.00087 0.00358 0.00553 0.00670 0.01103 Eigenvalues --- 0.01194 0.01476 0.01529 0.01615 0.01840 Eigenvalues --- 0.01844 0.01879 0.01958 0.02083 0.02119 Eigenvalues --- 0.02122 0.02128 0.02182 0.02188 0.02218 Eigenvalues --- 0.02226 0.02230 0.02254 0.02258 0.02262 Eigenvalues --- 0.02305 0.02362 0.02427 0.02507 0.02531 Eigenvalues --- 0.02609 0.03422 0.04292 0.05299 0.05424 Eigenvalues --- 0.05609 0.06228 0.06384 0.07201 0.07473 Eigenvalues --- 0.08124 0.08167 0.09308 0.12721 0.13095 Eigenvalues --- 0.15529 0.15726 0.15843 0.15924 0.15978 Eigenvalues --- 0.16001 0.16004 0.16013 0.16040 0.16124 Eigenvalues --- 0.16216 0.16512 0.19811 0.21648 0.22058 Eigenvalues --- 0.22864 0.23066 0.23306 0.23568 0.23705 Eigenvalues --- 0.23925 0.24296 0.24791 0.24908 0.24932 Eigenvalues --- 0.25115 0.25662 0.25863 0.26245 0.26514 Eigenvalues --- 0.27575 0.30752 0.32849 0.34198 0.34697 Eigenvalues --- 0.34909 0.35414 0.35517 0.35799 0.35864 Eigenvalues --- 0.35884 0.35929 0.35976 0.36060 0.36257 Eigenvalues --- 0.36405 0.36507 0.37020 0.38619 0.39874 Eigenvalues --- 0.40581 0.41149 0.41679 0.42396 0.42993 Eigenvalues --- 0.43845 0.44787 0.45068 0.46118 0.46267 Eigenvalues --- 0.46882 0.47264 0.47510 0.47608 0.49577 Eigenvalues --- 0.49860 0.51413 0.52304 0.52650 0.53806 Eigenvalues --- 0.54002 0.54452 0.54575 0.55960 0.57004 Eigenvalues --- 0.60959 0.67536 1.28722 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 49 48 47 46 45 44 43 42 41 40 RFO step: Lambda=-3.68049185D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.72402677D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002854 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34424 0.00000 0.00000 -0.00000 -0.00000 3.34424 R2 3.19374 -0.00000 0.00000 -0.00000 -0.00000 3.19374 R3 2.53761 -0.00000 0.00000 -0.00000 -0.00000 2.53761 R4 2.57882 -0.00000 0.00000 -0.00000 -0.00000 2.57882 R5 1.82276 -0.00000 0.00000 -0.00000 -0.00000 1.82276 R6 2.66387 0.00000 0.00000 0.00000 0.00000 2.66387 R7 2.56532 0.00000 0.00000 0.00000 0.00000 2.56532 R8 2.48643 0.00000 0.00000 0.00000 0.00000 2.48643 R9 2.55376 0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48837 -0.00000 0.00000 -0.00000 -0.00000 2.48837 R11 2.54294 -0.00000 0.00000 -0.00000 -0.00000 2.54294 R12 2.71707 0.00000 0.00000 0.00000 0.00000 2.71707 R13 2.52435 -0.00000 0.00000 -0.00000 -0.00000 2.52435 R14 2.53347 0.00000 0.00000 0.00000 0.00000 2.53347 R15 2.18966 0.00000 0.00000 0.00000 0.00000 2.18966 R16 2.03527 -0.00000 0.00000 -0.00000 -0.00000 2.03527 R17 2.03345 -0.00000 0.00000 -0.00000 -0.00000 2.03345 R18 2.91675 -0.00000 0.00000 -0.00000 -0.00000 2.91675 R19 2.04768 -0.00000 0.00000 -0.00000 -0.00000 2.04768 R20 2.05702 -0.00000 0.00000 -0.00000 -0.00000 2.05702 R21 2.95420 -0.00000 0.00000 -0.00000 -0.00000 2.95420 R22 2.77511 -0.00000 0.00000 0.00000 0.00000 2.77511 R23 2.63483 -0.00000 0.00000 0.00000 0.00000 2.63483 R24 2.62753 -0.00000 0.00000 0.00000 0.00000 2.62753 R25 2.61390 -0.00000 0.00000 -0.00000 -0.00000 2.61390 R26 2.03921 -0.00000 0.00000 0.00000 0.00000 2.03921 R27 2.63618 0.00000 0.00000 0.00000 0.00000 2.63618 R28 2.59433 0.00000 0.00000 -0.00000 -0.00000 2.59433 R29 2.04946 -0.00000 0.00000 -0.00000 -0.00000 2.04946 R30 2.57046 -0.00000 0.00000 -0.00000 -0.00000 2.57046 R31 2.61316 -0.00000 0.00000 0.00000 0.00000 2.61316 R32 2.04186 -0.00000 0.00000 -0.00000 -0.00000 2.04186 R33 2.63261 0.00000 0.00000 0.00000 0.00000 2.63261 R34 2.03518 0.00000 0.00000 -0.00000 -0.00000 2.03518 R35 2.77465 0.00000 0.00000 0.00000 0.00000 2.77465 R36 2.64018 0.00000 0.00000 0.00000 0.00000 2.64018 R37 2.64122 0.00000 0.00000 0.00000 0.00000 2.64122 R38 2.61167 -0.00000 0.00000 -0.00000 -0.00000 2.61167 R39 2.04217 -0.00000 0.00000 -0.00000 -0.00000 2.04217 R40 2.64088 -0.00000 0.00000 -0.00000 -0.00000 2.64088 R41 2.04100 -0.00000 0.00000 -0.00000 -0.00000 2.04100 R42 2.64127 -0.00000 0.00000 -0.00000 -0.00000 2.64127 R43 2.69881 -0.00000 0.00000 -0.00000 -0.00000 2.69881 R44 2.61109 -0.00000 0.00000 -0.00000 -0.00000 2.61109 R45 2.04124 -0.00000 0.00000 -0.00000 -0.00000 2.04124 R46 2.04053 -0.00000 0.00000 -0.00000 -0.00000 2.04053 A1 1.55286 -0.00000 0.00000 -0.00000 -0.00000 1.55286 A2 1.89948 0.00000 0.00000 0.00000 0.00000 1.89948 A3 1.78828 0.00000 0.00000 -0.00000 -0.00000 1.78828 A4 1.78391 0.00000 0.00000 0.00000 0.00000 1.78391 A5 1.91521 -0.00000 0.00000 0.00000 0.00000 1.91521 A6 2.10281 -0.00000 0.00000 0.00000 0.00000 2.10281 A7 2.25650 0.00000 0.00000 0.00000 0.00000 2.25650 A8 1.95894 -0.00000 0.00000 0.00000 0.00000 1.95894 A9 2.01197 -0.00000 0.00000 -0.00000 -0.00000 2.01197 A10 2.15007 0.00000 0.00000 -0.00000 -0.00000 2.15007 A11 2.12112 0.00000 0.00000 0.00000 0.00000 2.12112 A12 1.92524 -0.00000 0.00000 -0.00000 -0.00000 1.92524 A13 2.21875 0.00000 0.00000 0.00000 0.00000 2.21875 A14 2.13919 -0.00000 0.00000 -0.00000 -0.00000 2.13919 A15 1.93450 0.00000 0.00000 0.00000 0.00000 1.93450 A16 1.87756 -0.00000 0.00000 -0.00000 -0.00000 1.87756 A17 1.91910 0.00000 0.00000 0.00000 0.00000 1.91910 A18 1.92570 -0.00000 0.00000 0.00000 0.00000 1.92570 A19 1.88581 -0.00000 0.00000 -0.00000 -0.00000 1.88581 A20 1.92151 -0.00000 0.00000 -0.00000 -0.00000 1.92151 A21 1.83263 -0.00000 0.00000 -0.00000 -0.00000 1.83263 A22 1.94308 0.00000 0.00000 0.00000 0.00000 1.94308 A23 1.95931 -0.00000 0.00000 -0.00000 -0.00000 1.95931 A24 1.91532 0.00000 0.00000 0.00000 0.00000 1.91532 A25 1.97051 0.00000 0.00000 0.00000 0.00000 1.97051 A26 1.84495 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2.04357 A45 2.01020 0.00000 0.00000 0.00000 0.00000 2.01020 A46 1.96628 0.00000 0.00000 -0.00000 -0.00000 1.96628 A47 2.19193 -0.00000 0.00000 -0.00000 -0.00000 2.19193 A48 2.12377 -0.00000 0.00000 0.00000 0.00000 2.12377 A49 1.94757 0.00000 0.00000 0.00000 0.00000 1.94758 A50 2.10236 -0.00000 0.00000 -0.00000 -0.00000 2.10236 A51 2.23321 0.00000 0.00000 0.00000 0.00000 2.23321 A52 1.99908 -0.00000 0.00000 -0.00000 -0.00000 1.99908 A53 2.09328 -0.00000 0.00000 -0.00000 -0.00000 2.09328 A54 2.19076 0.00000 0.00000 0.00000 0.00000 2.19076 A55 2.12246 0.00000 0.00000 0.00000 0.00000 2.12246 A56 2.08037 0.00000 0.00000 -0.00000 -0.00000 2.08037 A57 2.08036 -0.00000 0.00000 -0.00000 -0.00000 2.08036 A58 2.10554 -0.00000 0.00000 0.00000 0.00000 2.10554 A59 2.10442 0.00000 0.00000 0.00000 0.00000 2.10442 A60 2.07321 -0.00000 0.00000 -0.00000 -0.00000 2.07321 A61 2.08986 -0.00000 0.00000 0.00000 0.00000 2.08986 A62 2.10170 -0.00000 0.00000 -0.00000 -0.00000 2.10170 A63 2.09162 0.00000 0.00000 0.00000 0.00000 2.09162 A64 2.09527 0.00000 0.00000 -0.00000 -0.00000 2.09527 A65 2.09238 -0.00000 0.00000 -0.00000 -0.00000 2.09238 A66 2.09554 -0.00000 0.00000 0.00000 0.00000 2.09554 A67 2.09022 -0.00000 0.00000 0.00000 0.00000 2.09022 A68 2.09117 0.00000 0.00000 0.00000 0.00000 2.09117 A69 2.10179 -0.00000 0.00000 -0.00000 -0.00000 2.10179 A70 2.10512 -0.00000 0.00000 0.00000 0.00000 2.10512 A71 2.07568 0.00000 0.00000 -0.00000 -0.00000 2.07568 A72 2.10239 -0.00000 0.00000 -0.00000 -0.00000 2.10239 A73 3.14039 0.00000 0.00000 0.00000 0.00000 3.14039 A74 3.14133 -0.00000 0.00000 0.00000 0.00000 3.14133 D1 -0.00331 0.00000 0.00000 0.00000 0.00000 -0.00331 D2 3.08612 0.00000 0.00000 0.00000 0.00000 3.08612 D3 -0.00231 -0.00000 0.00000 0.00000 0.00000 -0.00231 D4 3.13036 -0.00000 0.00000 0.00000 0.00000 3.13036 D5 -2.86312 0.00000 0.00000 0.00000 0.00000 -2.86312 D6 -0.79163 0.00000 0.00000 0.00000 0.00000 -0.79163 D7 1.27285 -0.00000 0.00000 -0.00000 -0.00000 1.27285 D8 0.00409 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0.00000 -0.00000 -0.00000 0.00822 D27 -3.08352 -0.00000 0.00000 -0.00000 -0.00000 -3.08352 D28 -0.01022 0.00000 0.00000 0.00000 0.00000 -0.01022 D29 -3.14069 0.00000 0.00000 -0.00000 -0.00000 -3.14069 D30 1.21083 0.00000 0.00000 0.00000 0.00000 1.21083 D31 -0.87924 -0.00000 0.00000 0.00000 0.00000 -0.87924 D32 -2.93236 0.00000 0.00000 0.00000 0.00000 -2.93236 D33 -2.99446 0.00000 0.00000 0.00000 0.00000 -2.99446 D34 1.19865 -0.00000 0.00000 0.00000 0.00000 1.19865 D35 -0.85447 0.00000 0.00000 0.00000 0.00000 -0.85447 D36 -0.89297 0.00000 0.00000 0.00000 0.00000 -0.89297 D37 -2.98304 -0.00000 0.00000 0.00000 0.00000 -2.98304 D38 1.24702 0.00000 0.00000 0.00000 0.00000 1.24702 D39 -0.07081 -0.00000 0.00000 0.00000 0.00000 -0.07081 D40 -3.11477 -0.00000 0.00000 0.00000 0.00000 -3.11477 D41 1.95042 -0.00000 0.00000 0.00000 0.00000 1.95042 D42 -1.09354 -0.00000 0.00000 0.00000 0.00000 -1.09354 D43 -2.20289 0.00000 0.00000 0.00000 0.00000 -2.20289 D44 1.03634 0.00000 0.00000 0.00000 0.00000 1.03634 D45 0.08882 -0.00000 0.00000 -0.00000 -0.00000 0.08882 D46 -3.02962 -0.00000 0.00000 -0.00000 -0.00000 -3.02962 D47 -1.97870 -0.00000 0.00000 -0.00000 -0.00000 -1.97871 D48 1.18604 -0.00000 0.00000 -0.00000 -0.00000 1.18604 D49 2.21045 -0.00000 0.00000 -0.00000 -0.00000 2.21045 D50 -0.90800 -0.00000 0.00000 -0.00000 -0.00000 -0.90800 D51 -3.07612 -0.00000 0.00000 -0.00000 -0.00000 -3.07612 D52 -0.01163 0.00000 0.00000 0.00000 0.00000 -0.01163 D53 -0.02989 -0.00000 0.00000 -0.00000 -0.00000 -0.02989 D54 3.03459 -0.00000 0.00000 0.00000 0.00000 3.03459 D55 0.05172 -0.00000 0.00000 0.00000 0.00000 0.05172 D56 3.13505 0.00000 0.00000 0.00000 0.00000 3.13505 D57 -2.99332 -0.00000 0.00000 0.00000 0.00000 -2.99332 D58 0.09000 0.00000 0.00000 0.00000 0.00000 0.09000 D59 3.13999 -0.00000 0.00000 -0.00000 -0.00000 3.13999 D60 -0.06866 -0.00000 0.00000 -0.00000 -0.00000 -0.06866 D61 0.07263 -0.00000 0.00000 -0.00000 -0.00000 0.07263 D62 -3.13603 -0.00000 0.00000 -0.00000 -0.00000 -3.13603 D63 -3.10264 0.00000 0.00000 0.00000 0.00000 -3.10264 D64 0.10828 0.00000 0.00000 0.00000 0.00000 0.10828 D65 0.10687 0.00000 0.00000 0.00000 0.00000 0.10687 D66 -2.96539 0.00000 0.00000 0.00000 0.00000 -2.96539 D67 -0.04617 -0.00000 0.00000 -0.00000 -0.00000 -0.04617 D68 3.02264 -0.00000 0.00000 -0.00000 -0.00000 3.02264 D69 3.03001 0.00000 0.00000 -0.00000 -0.00000 3.03001 D70 -0.05150 0.00000 0.00000 -0.00000 -0.00000 -0.05150 D71 0.09394 -0.00000 0.00000 0.00000 0.00000 0.09394 D72 -3.10423 -0.00000 0.00000 0.00000 0.00000 -3.10423 D73 -3.07043 -0.00000 0.00000 0.00000 0.00000 -3.07043 D74 0.01459 -0.00000 0.00000 0.00000 0.00000 0.01459 D75 0.00763 0.00000 0.00000 -0.00000 -0.00000 0.00762 D76 3.13737 -0.00000 0.00000 0.00000 0.00000 3.13738 D77 -3.12421 -0.00000 0.00000 -0.00001 -0.00001 -3.12421 D78 0.00554 -0.00000 0.00000 -0.00000 -0.00000 0.00554 D79 -3.06103 -0.00000 0.00000 -0.00005 -0.00005 -3.06107 D80 0.08041 -0.00000 0.00000 -0.00005 -0.00005 0.08037 D81 0.09300 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-0.00000 -0.00000 0.00142 D100 -3.14100 0.00000 0.00000 -0.00000 -0.00000 -3.14100 D101 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D102 -0.00054 0.00000 0.00000 0.00000 0.00000 -0.00054 D103 0.00073 -0.00000 0.00000 -0.00000 -0.00000 0.00073 D104 3.14114 0.00000 0.00000 -0.00000 -0.00000 3.14114 D105 -3.14003 -0.00000 0.00000 -0.00000 -0.00000 -3.14003 D106 0.00038 0.00000 0.00000 -0.00000 -0.00000 0.00038 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=-4.489864D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230424 5.330084 7.763597 2 9 0 -0.203580 7.355429 1.467817 3 9 0 3.054932 10.102380 4.835540 4 8 0 2.795745 5.892482 5.092401 5 1 0 1.848585 5.713661 5.056490 6 7 0 4.825375 6.250012 1.486283 7 7 0 4.794778 8.246446 2.543003 8 7 0 4.713262 7.233243 3.433530 9 7 0 1.924307 7.702738 8.770838 10 7 0 -0.168175 9.200036 15.905341 11 6 0 4.864256 7.603939 1.395708 12 6 0 4.719670 6.055154 2.783237 13 6 0 4.478086 7.503269 4.826039 14 6 0 2.992692 7.285280 5.184378 15 6 0 2.086294 8.055939 4.170265 16 6 0 1.291248 7.347093 3.270550 17 6 0 0.557313 8.048032 2.330702 18 6 0 0.529599 9.442642 2.312420 19 6 0 1.357716 10.111254 3.179559 20 6 0 2.140999 9.441472 4.067297 21 6 0 2.641612 7.810411 6.510102 22 6 0 2.259318 7.094469 7.629693 23 6 0 1.765550 5.490817 9.380488 24 6 0 1.654981 6.829082 9.751420 25 6 0 1.266452 7.316553 11.080809 26 6 0 1.070455 6.442317 12.152842 27 6 0 0.701232 6.922705 13.394986 28 6 0 0.523252 8.296111 13.582259 29 6 0 0.719718 9.179047 12.516712 30 6 0 1.088512 8.688658 11.278697 31 6 0 0.141665 8.795878 14.864533 32 1 0 4.952239 8.129955 0.460008 33 1 0 4.647785 5.110995 3.294408 34 1 0 1.281012 6.268621 3.235137 35 1 0 -0.185322 9.941261 1.667081 36 1 0 2.660963 8.883477 6.635186 37 1 0 1.585631 4.618594 9.986066 38 1 0 1.211401 5.378265 12.027259 39 1 0 0.551798 6.243775 14.221563 40 1 0 0.581638 10.239933 12.665842 41 1 0 1.242860 9.360576 10.447629 42 1 0 4.763424 8.531821 5.012634 43 1 0 5.075300 6.832096 5.440655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.047216 0.000000 3 F 5.659342 5.431870 0.000000 4 O 2.787682 4.926842 4.225684 0.000000 5 H 2.760681 4.448074 4.556857 0.964561 0.000000 6 N 6.854540 5.149047 5.403030 4.153471 4.679246 7 N 6.506589 5.189752 3.424512 4.004587 4.627384 8 N 5.341909 5.296631 3.598283 2.868165 3.626225 9 N 2.595714 7.614634 4.745858 4.191340 4.214088 10 N 9.328333 14.554929 11.564737 11.689500 11.572368 11 C 7.256549 5.074438 4.620423 4.568738 5.105757 12 C 5.614808 5.259224 4.833564 3.010015 3.677965 13 C 4.289985 5.763463 2.963247 2.344325 3.189057 14 C 3.325090 4.902439 2.839298 1.409658 1.948159 15 C 4.512549 3.610743 2.359825 2.456462 2.515585 16 C 5.013766 2.341886 3.626484 2.774625 2.483607 17 C 6.301023 1.342844 4.090558 4.157398 3.813999 18 C 7.037135 2.367988 3.630247 5.046518 4.814036 19 C 6.680915 3.600317 2.371265 4.850251 4.806522 20 C 5.529390 4.075037 1.364650 3.751648 3.867892 21 C 2.809333 5.807475 2.868469 2.389997 2.671748 22 C 1.769695 6.640985 4.181845 2.858387 2.949017 23 C 1.690052 8.364486 6.601937 4.428354 4.330532 24 C 2.555302 8.505844 6.069615 4.887230 4.829494 25 C 3.984870 9.724820 7.068442 6.342534 6.261034 26 C 4.674191 10.799385 8.418855 7.288948 7.175976 27 C 6.048752 11.969265 9.429440 8.624457 8.503453 28 C 6.750450 12.172628 9.283162 9.111495 9.006347 29 C 6.299908 11.236376 8.081223 8.380441 8.302900 30 C 4.993988 9.985008 6.883291 7.000250 6.938600 31 C 8.173000 13.478357 10.524960 10.534155 10.421677 32 H 8.281906 5.310183 5.160960 5.578156 6.049694 33 H 5.085793 5.648864 5.461336 2.696953 3.362092 34 H 4.721143 2.551192 4.517277 2.425970 1.986819 35 H 8.016627 2.593563 4.534792 6.083765 5.787701 36 H 3.753036 6.102642 2.208996 3.368145 3.633176 37 H 2.421021 9.124260 7.665421 5.199531 5.056583 38 H 4.384009 10.835736 8.799812 7.132098 7.007860 39 H 6.734830 12.824368 10.452365 9.407460 9.271528 40 H 7.131417 11.590198 8.212778 9.008862 8.943965 41 H 4.942083 9.313960 5.943856 6.566399 6.536916 42 H 4.922907 6.214560 2.327436 3.293059 4.054656 43 H 3.968050 6.627511 3.891376 2.490086 3.436593 6 7 8 9 10 6 N 0.000000 7 N 2.259058 0.000000 8 N 2.184281 1.351394 0.000000 9 N 7.974419 6.879038 6.040328 0.000000 10 N 15.541797 14.286089 13.536720 7.584294 0.000000 11 C 1.357510 1.316787 2.076760 7.940126 15.440284 12 C 1.315764 2.205701 1.345666 6.810283 14.351688 13 C 3.584025 2.421747 1.437812 4.703511 12.133330 14 C 4.255163 3.338894 2.455308 3.765424 11.340037 15 C 4.238832 3.165464 2.849661 4.616954 12.004317 16 C 4.108193 3.689565 3.427785 5.548010 12.853065 17 C 4.707682 4.247417 4.376302 6.592667 13.642738 18 C 5.415633 4.435742 4.862239 6.832542 13.612981 19 C 5.459033 3.961832 4.427996 6.114276 12.849288 20 C 4.904379 3.285438 3.448837 5.019308 12.063576 21 C 5.695825 4.534769 3.753685 2.374247 9.904367 22 C 6.711128 5.799140 4.863012 1.335828 8.877640 23 C 8.500434 7.970001 6.862315 2.299885 7.750569 24 C 8.871258 7.989276 7.030801 1.340654 6.842227 25 C 10.288750 9.284822 8.388582 2.432668 5.374177 26 C 11.309814 10.463005 9.482722 3.708864 4.818763 27 C 12.620550 11.673686 10.743529 4.846349 3.499141 28 C 13.000286 11.836958 11.030983 5.046268 2.586864 29 C 12.128728 10.814376 10.111318 4.202629 3.503085 30 C 10.761158 9.499701 8.763772 2.821338 4.821474 31 C 14.401256 13.182316 12.410043 6.442506 1.158718 32 H 2.145581 2.092183 3.114969 8.855551 16.307116 33 H 2.144345 3.227579 2.127810 6.642722 14.104941 34 H 3.952386 4.091136 3.570742 5.754521 13.085390 35 H 6.226163 5.333014 5.869399 7.741116 14.257551 36 H 6.175032 4.658856 4.145577 2.549081 9.697423 37 H 9.241417 8.880266 7.717136 3.332180 7.687865 38 H 11.177340 10.536516 9.463411 4.063950 5.616822 39 H 13.433200 12.585799 11.605106 5.807129 3.477492 40 H 12.606003 11.144344 10.552065 4.838509 3.483958 41 H 10.139810 8.737307 8.109675 2.454471 5.639452 42 H 4.200672 2.486263 2.045090 4.782474 11.975736 43 H 4.004790 3.236583 2.078591 4.666572 11.941978 11 12 13 14 15 11 C 0.000000 12 C 2.084437 0.000000 13 C 3.453467 2.515639 0.000000 14 C 4.237725 3.203302 1.543477 0.000000 15 C 3.952157 3.586315 2.540896 1.563297 0.000000 16 C 4.043191 3.696033 3.549630 2.561537 1.394291 17 C 4.429581 4.636978 4.679309 3.828358 2.392036 18 C 4.796920 5.408645 5.066556 4.355362 2.792459 19 C 4.665252 5.283158 4.387390 3.831263 2.395129 20 C 4.234388 4.445842 3.129584 2.573405 1.390431 21 C 5.580305 4.613976 2.510586 1.468524 2.417333 22 C 6.775532 5.533682 3.598684 2.560042 3.594719 23 C 8.821790 7.250449 5.670169 4.725814 5.816284 24 C 8.984307 7.651592 5.716978 4.780739 5.730664 25 C 10.335761 9.075546 7.033605 6.144004 6.998175 26 C 11.465523 10.062612 8.149823 7.277711 8.207146 27 C 12.719179 11.380233 9.382352 8.532077 9.396706 28 C 12.955132 11.800453 9.640576 8.811602 9.543921 29 C 11.972255 10.977197 8.722385 7.906699 8.531827 30 C 10.635146 9.606950 7.384521 6.537285 7.205950 31 C 14.322459 13.207097 11.011210 10.203709 10.894791 32 H 1.077018 3.123504 4.436190 5.183914 4.688830 33 H 3.141129 1.076057 2.845640 3.322474 4.000132 34 H 4.243373 3.474788 3.778440 2.786214 2.171969 35 H 5.570903 6.356618 6.137605 5.433727 3.870479 36 H 5.826135 5.203383 2.912030 2.183832 2.662874 37 H 9.667260 7.985402 6.581301 5.669854 6.774183 38 H 11.459793 9.910503 8.188067 7.323574 8.346720 39 H 13.599628 12.175468 10.260503 9.418780 10.327982 40 H 12.341199 11.502241 9.172466 8.397348 8.899924 41 H 9.906440 9.041954 6.746744 5.922042 6.466743 42 H 3.735410 3.332568 1.083584 2.172291 2.846590 43 H 4.123334 2.791413 1.088527 2.146697 3.470712 16 17 18 19 20 16 C 0.000000 17 C 1.383217 0.000000 18 C 2.426819 1.395005 0.000000 19 C 2.766458 2.370251 1.372861 0.000000 20 C 2.396520 2.732306 2.382478 1.360228 0.000000 21 C 3.540175 4.676339 4.974465 4.246738 2.979642 22 C 4.472483 5.646716 6.064588 5.451382 4.267680 23 C 6.403285 7.595964 8.191586 7.743790 6.631639 24 C 6.511706 7.599854 7.964666 7.351896 6.274556 25 C 7.810358 8.809217 9.052505 8.381433 7.380343 26 C 8.930984 9.965745 10.301863 9.698630 8.690054 27 C 10.150489 11.122295 11.366741 10.721602 9.768464 28 C 10.383727 11.254343 11.328011 10.592792 9.719231 29 C 9.443210 10.249896 10.209466 9.405236 8.572136 30 C 8.122273 8.986612 9.015265 8.227532 7.326578 31 C 11.740569 12.563000 12.574750 11.821490 10.999747 32 H 4.681333 4.777194 4.971350 4.923627 4.757697 33 H 4.033242 5.127072 6.056973 5.986680 5.063039 34 H 1.079101 2.123215 3.389754 3.843800 3.391025 35 H 3.388375 2.139210 1.084526 2.167361 3.379733 36 H 3.944283 4.863321 4.851977 3.891946 2.678764 37 H 7.254621 8.451218 9.125321 8.749274 7.655091 38 H 8.975667 10.078626 10.552824 10.035158 8.985255 39 H 11.031264 12.026968 12.331298 11.727435 10.763826 40 H 9.856144 10.565043 10.384205 9.518845 8.775199 41 H 7.454323 8.250895 8.166829 7.307637 6.443744 42 H 4.061335 5.011804 5.103530 4.177753 2.932276 43 H 4.392451 5.618052 6.104441 5.448474 4.159938 21 22 23 24 25 21 C 0.000000 22 C 1.382826 0.000000 23 C 3.793036 2.425034 0.000000 24 C 3.527406 2.222022 1.393115 0.000000 25 C 4.798575 3.597958 2.544308 1.468283 0.000000 26 C 6.015042 4.722031 3.012384 2.501616 1.397126 27 C 7.207962 5.974591 4.393093 3.767489 2.414540 28 C 7.398565 6.315926 5.202679 4.255386 2.787317 29 C 6.453387 5.531617 4.953050 3.747518 2.414461 30 C 5.091457 4.150598 3.779917 2.472142 1.397675 31 C 8.775956 7.728012 6.605693 5.683514 4.215462 32 H 6.484191 7.728417 9.833361 9.944572 11.271559 33 H 4.653199 5.332320 6.744769 7.321318 8.770743 34 H 3.867007 4.577251 6.213300 6.551024 7.915361 35 H 5.998910 7.045086 9.116414 8.856010 9.880031 36 H 1.080505 2.085884 4.455175 3.865677 4.915635 37 H 4.835817 3.483720 1.076972 2.223989 2.929048 38 H 6.196762 4.835501 2.706501 2.735155 2.157721 39 H 8.141763 6.862365 5.047390 4.641311 3.394985 40 H 6.931032 6.170199 5.894854 4.613006 3.395210 41 H 4.456864 3.756221 4.048090 2.657633 2.139977 42 H 2.695353 3.896861 6.108445 5.917587 7.108335 43 H 2.832606 3.576378 5.317495 5.502843 6.823001 26 27 28 29 30 26 C 0.000000 27 C 1.382035 0.000000 28 C 2.404001 1.397495 0.000000 29 C 2.783004 2.421319 1.397700 0.000000 30 C 2.410499 2.783389 2.404165 1.381727 0.000000 31 C 3.708796 2.445702 1.428146 2.448107 3.710288 32 H 12.435382 13.669022 13.850523 12.821035 11.501503 33 H 9.645805 10.994509 11.532416 10.818024 9.445473 34 H 8.921882 10.197377 10.571086 9.743370 8.401934 35 H 11.125231 12.142545 12.049069 10.913961 9.776238 36 H 6.239672 7.306166 7.292231 6.200656 4.906399 37 H 2.878592 4.208542 5.252180 5.286938 4.299238 38 H 1.080668 2.125146 3.377189 3.863581 3.396197 39 H 2.141969 1.080049 2.149792 3.398608 3.863415 40 H 3.863159 3.398522 2.149807 1.080178 2.141855 41 H 3.384334 3.863093 3.387746 2.141899 1.079801 42 H 8.305818 9.452749 9.564156 8.548780 7.265887 43 H 7.825865 9.078108 9.441938 8.634225 7.309175 31 32 33 34 35 31 C 0.000000 32 H 15.201165 0.000000 33 H 12.951883 4.152184 0.000000 34 H 11.955250 4.964254 3.560727 0.000000 35 H 13.251097 5.579641 7.024143 4.254083 0.000000 36 H 8.606782 6.629522 5.416629 4.505782 5.822569 37 H 6.582870 10.696237 7.375468 6.956323 10.033572 38 H 4.568866 12.464628 9.388442 8.837363 11.406360 39 H 2.663615 14.570585 11.724462 11.010628 13.108385 40 H 2.667043 13.135316 11.430806 10.256639 11.029513 41 H 4.586999 10.725041 8.990051 7.847400 8.914871 42 H 10.885324 4.574227 3.829846 4.517606 6.137535 43 H 10.816962 5.148439 2.784122 4.424753 7.181986 36 37 38 39 40 36 H 0.000000 37 H 5.529373 0.000000 38 H 6.592586 2.209891 0.000000 39 H 8.304801 4.652898 2.449317 0.000000 40 H 6.521685 6.307825 4.943704 4.288407 0.000000 41 H 4.095530 4.776707 4.284276 4.943136 2.476075 42 H 2.678932 7.081436 8.471525 10.381585 8.886875 43 H 3.385866 6.143137 7.773460 9.895076 9.165679 41 42 43 41 H 0.000000 42 H 6.528428 0.000000 43 H 6.793423 1.780319 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3366378 0.0584630 0.0557307 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.4822395197 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.4469935397 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-47478.chk" B after Tr= 0.000041 -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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 636. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 2029 1756. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 723. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2766 96. Error on total polarization charges = 0.00602 SCF Done: E(RPW6B95D3) = -1756.79213802 A.U. after 5 cycles NFock= 5 Conv=0.39D-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 -0.000000567 -0.000000074 -0.000000176 2 9 -0.000000990 0.000001128 0.000000391 3 9 0.000000466 -0.000000114 0.000000034 4 8 -0.000000821 -0.000000046 -0.000000220 5 1 -0.000000914 0.000000227 -0.000000082 6 7 -0.000001331 -0.000000481 -0.000000536 7 7 -0.000000518 -0.000000545 -0.000000395 8 7 -0.000000698 -0.000000565 -0.000000441 9 7 0.000000350 -0.000000042 0.000000043 10 7 0.000002026 0.000000128 0.000000499 11 6 -0.000000934 -0.000000483 -0.000000450 12 6 -0.000001184 -0.000000526 -0.000000539 13 6 -0.000000384 -0.000000602 -0.000000397 14 6 -0.000000379 -0.000000170 -0.000000147 15 6 -0.000000342 0.000000226 0.000000012 16 6 -0.000000695 0.000000525 0.000000141 17 6 -0.000000609 0.000000851 0.000000303 18 6 -0.000000173 0.000000824 0.000000407 19 6 0.000000149 0.000000476 0.000000282 20 6 0.000000089 0.000000180 0.000000117 21 6 0.000000014 -0.000000140 -0.000000062 22 6 -0.000000022 -0.000000073 -0.000000069 23 6 -0.000000266 -0.000000057 -0.000000052 24 6 0.000000224 -0.000000029 0.000000016 25 6 0.000000628 0.000000000 0.000000146 26 6 0.000000511 -0.000000011 0.000000123 27 6 0.000000894 0.000000042 0.000000203 28 6 0.000001342 0.000000075 0.000000343 29 6 0.000001431 0.000000061 0.000000361 30 6 0.000001084 0.000000058 0.000000254 31 6 0.000001723 0.000000096 0.000000405 32 1 -0.000000912 -0.000000447 -0.000000433 33 1 -0.000001397 -0.000000549 -0.000000585 34 1 -0.000001036 0.000000537 0.000000054 35 1 -0.000000127 0.000001095 0.000000562 36 1 0.000000370 -0.000000142 0.000000005 37 1 -0.000000426 -0.000000033 -0.000000094 38 1 0.000000170 -0.000000050 0.000000005 39 1 0.000000808 0.000000015 0.000000181 40 1 0.000001805 0.000000111 0.000000443 41 1 0.000001150 0.000000050 0.000000265 42 1 -0.000000019 -0.000000700 -0.000000371 43 1 -0.000000487 -0.000000827 -0.000000545 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002026 RMS 0.000000593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000047 RMS 0.000000012 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= 1.59D-11 DEPred=-4.49D-12 R=-3.54D+00 Trust test=-3.54D+00 RLast= 9.63D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 0 ITU= 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 0 0 1 1 0 -1 1 0 Eigenvalues --- 0.00092 0.00351 0.00556 0.00668 0.01098 Eigenvalues --- 0.01191 0.01474 0.01531 0.01615 0.01840 Eigenvalues --- 0.01849 0.01879 0.01958 0.02083 0.02119 Eigenvalues --- 0.02122 0.02137 0.02182 0.02188 0.02218 Eigenvalues --- 0.02226 0.02231 0.02254 0.02258 0.02263 Eigenvalues --- 0.02305 0.02362 0.02427 0.02507 0.02531 Eigenvalues --- 0.02609 0.03422 0.04293 0.05294 0.05426 Eigenvalues --- 0.05609 0.06213 0.06382 0.07186 0.07472 Eigenvalues --- 0.08124 0.08164 0.09306 0.12722 0.13096 Eigenvalues --- 0.15523 0.15722 0.15840 0.15925 0.15978 Eigenvalues --- 0.16001 0.16004 0.16013 0.16038 0.16124 Eigenvalues --- 0.16216 0.16520 0.19815 0.21616 0.22058 Eigenvalues --- 0.22861 0.23065 0.23308 0.23564 0.23705 Eigenvalues --- 0.23926 0.24305 0.24791 0.24907 0.24931 Eigenvalues --- 0.25118 0.25673 0.25863 0.26245 0.26524 Eigenvalues --- 0.27574 0.30760 0.32848 0.34221 0.34697 Eigenvalues --- 0.34911 0.35414 0.35516 0.35798 0.35863 Eigenvalues --- 0.35884 0.35929 0.35976 0.36060 0.36258 Eigenvalues --- 0.36408 0.36509 0.37035 0.38596 0.39891 Eigenvalues --- 0.40555 0.41159 0.41686 0.42399 0.42994 Eigenvalues --- 0.43846 0.44785 0.45065 0.46119 0.46270 Eigenvalues --- 0.46882 0.47263 0.47508 0.47602 0.49575 Eigenvalues --- 0.49869 0.51413 0.52306 0.52658 0.53780 Eigenvalues --- 0.53989 0.54450 0.54574 0.55964 0.57007 Eigenvalues --- 0.60960 0.67580 1.28721 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 50 49 48 47 46 45 44 43 42 41 RFO step: Lambda=-3.01456292D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.15865783D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002537 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34424 0.00000 0.00000 0.00000 0.00000 3.34424 R2 3.19374 0.00000 0.00000 0.00000 0.00000 3.19374 R3 2.53761 -0.00000 0.00000 0.00000 0.00000 2.53761 R4 2.57882 0.00000 0.00000 0.00000 0.00000 2.57882 R5 1.82276 0.00000 0.00000 0.00000 0.00000 1.82276 R6 2.66387 -0.00000 0.00000 -0.00000 -0.00000 2.66387 R7 2.56532 0.00000 0.00000 -0.00000 -0.00000 2.56532 R8 2.48643 -0.00000 0.00000 -0.00000 -0.00000 2.48643 R9 2.55376 -0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48837 -0.00000 0.00000 0.00000 0.00000 2.48837 R11 2.54294 0.00000 0.00000 0.00000 0.00000 2.54294 R12 2.71707 -0.00000 0.00000 -0.00000 -0.00000 2.71707 R13 2.52435 0.00000 0.00000 0.00000 0.00000 2.52435 R14 2.53347 0.00000 0.00000 -0.00000 -0.00000 2.53347 R15 2.18966 -0.00000 0.00000 -0.00000 -0.00000 2.18966 R16 2.03527 0.00000 0.00000 0.00000 0.00000 2.03527 R17 2.03345 0.00000 0.00000 0.00000 0.00000 2.03345 R18 2.91675 -0.00000 0.00000 0.00000 0.00000 2.91675 R19 2.04768 -0.00000 0.00000 0.00000 0.00000 2.04768 R20 2.05702 0.00000 0.00000 0.00000 0.00000 2.05702 R21 2.95420 0.00000 0.00000 0.00000 0.00000 2.95420 R22 2.77511 -0.00000 0.00000 -0.00000 -0.00000 2.77511 R23 2.63483 -0.00000 0.00000 -0.00000 -0.00000 2.63483 R24 2.62753 0.00000 0.00000 -0.00000 -0.00000 2.62753 R25 2.61390 -0.00000 0.00000 0.00000 0.00000 2.61390 R26 2.03921 -0.00000 0.00000 -0.00000 -0.00000 2.03921 R27 2.63618 -0.00000 0.00000 -0.00000 -0.00000 2.63618 R28 2.59433 -0.00000 0.00000 -0.00000 -0.00000 2.59433 R29 2.04946 -0.00000 0.00000 -0.00000 -0.00000 2.04946 R30 2.57046 -0.00000 0.00000 0.00000 0.00000 2.57046 R31 2.61316 0.00000 0.00000 -0.00000 -0.00000 2.61316 R32 2.04186 -0.00000 0.00000 -0.00000 -0.00000 2.04186 R33 2.63261 0.00000 0.00000 -0.00000 -0.00000 2.63261 R34 2.03518 0.00000 0.00000 0.00000 0.00000 2.03518 R35 2.77465 0.00000 0.00000 -0.00000 -0.00000 2.77465 R36 2.64018 0.00000 0.00000 -0.00000 -0.00000 2.64018 R37 2.64122 0.00000 0.00000 -0.00000 -0.00000 2.64122 R38 2.61167 0.00000 0.00000 0.00000 0.00000 2.61167 R39 2.04217 0.00000 0.00000 0.00000 0.00000 2.04217 R40 2.64088 -0.00000 0.00000 -0.00000 -0.00000 2.64088 R41 2.04100 0.00000 0.00000 0.00000 0.00000 2.04100 R42 2.64127 -0.00000 0.00000 0.00000 0.00000 2.64127 R43 2.69881 -0.00000 0.00000 -0.00000 -0.00000 2.69881 R44 2.61109 0.00000 0.00000 0.00000 0.00000 2.61109 R45 2.04124 -0.00000 0.00000 0.00000 0.00000 2.04124 R46 2.04053 0.00000 0.00000 0.00000 0.00000 2.04053 A1 1.55286 0.00000 0.00000 0.00000 0.00000 1.55286 A2 1.89948 -0.00000 0.00000 -0.00000 -0.00000 1.89948 A3 1.78828 -0.00000 0.00000 -0.00000 -0.00000 1.78828 A4 1.78391 -0.00000 0.00000 0.00000 0.00000 1.78391 A5 1.91521 -0.00000 0.00000 -0.00000 -0.00000 1.91521 A6 2.10281 0.00000 0.00000 -0.00000 -0.00000 2.10281 A7 2.25650 -0.00000 0.00000 -0.00000 -0.00000 2.25650 A8 1.95894 0.00000 0.00000 -0.00000 -0.00000 1.95894 A9 2.01197 0.00000 0.00000 0.00000 0.00000 2.01197 A10 2.15007 -0.00000 0.00000 -0.00000 -0.00000 2.15007 A11 2.12112 -0.00000 0.00000 -0.00000 -0.00000 2.12112 A12 1.92524 0.00000 0.00000 0.00000 0.00000 1.92524 A13 2.21875 -0.00000 0.00000 -0.00000 -0.00000 2.21875 A14 2.13919 0.00000 0.00000 0.00000 0.00000 2.13919 A15 1.93450 -0.00000 0.00000 -0.00000 -0.00000 1.93450 A16 1.87756 0.00000 0.00000 0.00000 0.00000 1.87756 A17 1.91910 -0.00000 0.00000 -0.00000 -0.00000 1.91910 A18 1.92570 0.00000 0.00000 -0.00000 -0.00000 1.92570 A19 1.88581 0.00000 0.00000 0.00000 0.00000 1.88581 A20 1.92151 -0.00000 0.00000 0.00000 0.00000 1.92151 A21 1.83263 -0.00000 0.00000 -0.00000 -0.00000 1.83263 A22 1.94308 0.00000 0.00000 -0.00000 -0.00000 1.94308 A23 1.95931 0.00000 0.00000 -0.00000 -0.00000 1.95931 A24 1.91532 0.00000 0.00000 -0.00000 -0.00000 1.91532 A25 1.97051 0.00000 0.00000 -0.00000 -0.00000 1.97051 A26 1.84494 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2.04357 A45 2.01020 -0.00000 0.00000 -0.00000 -0.00000 2.01020 A46 1.96628 -0.00000 0.00000 0.00000 0.00000 1.96628 A47 2.19193 0.00000 0.00000 0.00000 0.00000 2.19193 A48 2.12377 -0.00000 0.00000 -0.00000 -0.00000 2.12377 A49 1.94758 -0.00000 0.00000 -0.00000 -0.00000 1.94757 A50 2.10236 0.00000 0.00000 0.00000 0.00000 2.10236 A51 2.23321 0.00000 0.00000 -0.00000 -0.00000 2.23321 A52 1.99908 0.00000 0.00000 0.00000 0.00000 1.99908 A53 2.09328 0.00000 0.00000 0.00000 0.00000 2.09328 A54 2.19076 -0.00000 0.00000 -0.00000 -0.00000 2.19076 A55 2.12246 0.00000 0.00000 -0.00000 -0.00000 2.12246 A56 2.08037 -0.00000 0.00000 0.00000 0.00000 2.08037 A57 2.08036 -0.00000 0.00000 0.00000 0.00000 2.08036 A58 2.10554 -0.00000 0.00000 -0.00000 -0.00000 2.10554 A59 2.10442 -0.00000 0.00000 -0.00000 -0.00000 2.10442 A60 2.07321 0.00000 0.00000 0.00000 0.00000 2.07321 A61 2.08986 0.00000 0.00000 -0.00000 -0.00000 2.08986 A62 2.10170 -0.00000 0.00000 0.00000 0.00000 2.10170 A63 2.09162 -0.00000 0.00000 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0.00000 0.00000 0.00822 D27 -3.08352 0.00000 0.00000 0.00000 0.00000 -3.08352 D28 -0.01022 -0.00000 0.00000 -0.00000 -0.00000 -0.01022 D29 -3.14069 -0.00000 0.00000 0.00000 0.00000 -3.14069 D30 1.21083 -0.00000 0.00000 -0.00000 -0.00000 1.21083 D31 -0.87924 -0.00000 0.00000 -0.00000 -0.00000 -0.87924 D32 -2.93236 -0.00000 0.00000 -0.00000 -0.00000 -2.93236 D33 -2.99446 0.00000 0.00000 -0.00000 -0.00000 -2.99446 D34 1.19865 0.00000 0.00000 -0.00000 -0.00000 1.19865 D35 -0.85447 -0.00000 0.00000 -0.00000 -0.00000 -0.85447 D36 -0.89297 0.00000 0.00000 -0.00000 -0.00000 -0.89297 D37 -2.98304 0.00000 0.00000 -0.00000 -0.00000 -2.98304 D38 1.24702 0.00000 0.00000 -0.00000 -0.00000 1.24702 D39 -0.07081 0.00000 0.00000 -0.00000 -0.00000 -0.07081 D40 -3.11477 0.00000 0.00000 -0.00000 -0.00000 -3.11477 D41 1.95042 -0.00000 0.00000 -0.00000 -0.00000 1.95042 D42 -1.09354 -0.00000 0.00000 -0.00000 -0.00000 -1.09354 D43 -2.20289 -0.00000 0.00000 -0.00000 -0.00000 -2.20289 D44 1.03634 0.00000 0.00000 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-3.10264 -0.00000 0.00000 -0.00000 -0.00000 -3.10264 D64 0.10828 -0.00000 0.00000 -0.00000 -0.00000 0.10828 D65 0.10687 -0.00000 0.00000 -0.00000 -0.00000 0.10687 D66 -2.96539 0.00000 0.00000 -0.00000 -0.00000 -2.96539 D67 -0.04617 0.00000 0.00000 0.00000 0.00000 -0.04617 D68 3.02264 -0.00000 0.00000 0.00000 0.00000 3.02264 D69 3.03001 -0.00000 0.00000 -0.00000 -0.00000 3.03001 D70 -0.05150 0.00000 0.00000 0.00000 0.00000 -0.05150 D71 0.09394 0.00000 0.00000 -0.00000 -0.00000 0.09394 D72 -3.10423 0.00000 0.00000 -0.00000 -0.00000 -3.10423 D73 -3.07043 0.00000 0.00000 0.00000 0.00000 -3.07043 D74 0.01459 0.00000 0.00000 -0.00000 -0.00000 0.01459 D75 0.00762 -0.00000 0.00000 0.00000 0.00000 0.00763 D76 3.13738 0.00000 0.00000 -0.00000 -0.00000 3.13737 D77 -3.12421 -0.00000 0.00000 0.00000 0.00000 -3.12421 D78 0.00554 0.00000 0.00000 0.00000 0.00000 0.00554 D79 -3.06107 0.00000 0.00000 0.00004 0.00004 -3.06103 D80 0.08037 0.00000 0.00000 0.00004 0.00004 0.08041 D81 0.09295 0.00000 0.00000 0.00004 0.00004 0.09299 D82 -3.04879 0.00000 0.00000 0.00004 0.00004 -3.04875 D83 -3.13844 -0.00000 0.00000 0.00000 0.00000 -3.13844 D84 0.01037 0.00000 0.00000 0.00000 0.00000 0.01038 D85 0.00330 -0.00000 0.00000 0.00000 0.00000 0.00331 D86 -3.13107 0.00000 0.00000 0.00000 0.00000 -3.13106 D87 3.13867 -0.00000 0.00000 -0.00000 -0.00000 3.13867 D88 -0.00176 0.00000 0.00000 -0.00000 -0.00000 -0.00176 D89 -0.00307 -0.00000 0.00000 -0.00000 -0.00000 -0.00307 D90 3.13969 0.00000 0.00000 -0.00000 -0.00000 3.13968 D91 -0.00119 0.00000 0.00000 -0.00000 -0.00000 -0.00119 D92 -3.14033 0.00000 0.00000 0.00000 0.00000 -3.14033 D93 3.13331 0.00000 0.00000 -0.00000 -0.00000 3.13330 D94 -0.00583 -0.00000 0.00000 -0.00000 -0.00000 -0.00583 D95 -0.00119 -0.00000 0.00000 -0.00000 -0.00000 -0.00119 D96 3.14154 -0.00000 0.00000 -0.00000 -0.00000 3.14154 D97 3.13796 -0.00000 0.00000 -0.00000 -0.00000 3.13796 D98 -0.00250 -0.00000 0.00000 -0.00000 -0.00000 -0.00250 D99 0.00142 -0.00000 0.00000 0.00000 0.00000 0.00142 D100 -3.14100 -0.00000 0.00000 0.00000 0.00000 -3.14100 D101 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D102 -0.00054 -0.00000 0.00000 -0.00000 -0.00000 -0.00054 D103 0.00073 0.00000 0.00000 0.00000 0.00000 0.00073 D104 3.14114 -0.00000 0.00000 0.00000 0.00000 3.14114 D105 -3.14003 0.00000 0.00000 0.00000 0.00000 -3.14003 D106 0.00038 -0.00000 0.00000 0.00000 0.00000 0.00038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000155 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-3.610900D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230410 5.330083 7.763595 2 9 0 -0.203577 7.355449 1.467811 3 9 0 3.054945 10.102379 4.835543 4 8 0 2.795734 5.892481 5.092399 5 1 0 1.848572 5.713666 5.056487 6 7 0 4.825371 6.250003 1.486284 7 7 0 4.794784 8.246436 2.543005 8 7 0 4.713261 7.233233 3.433532 9 7 0 1.924305 7.702738 8.770838 10 7 0 -0.168173 9.200033 15.905344 11 6 0 4.864259 7.603930 1.395710 12 6 0 4.719662 6.055144 2.783238 13 6 0 4.478084 7.503260 4.826041 14 6 0 2.992689 7.285279 5.184377 15 6 0 2.086297 8.055944 4.170264 16 6 0 1.291248 7.347103 3.270547 17 6 0 0.557319 8.048047 2.330698 18 6 0 0.529613 9.442657 2.312418 19 6 0 1.357731 10.111264 3.179559 20 6 0 2.141009 9.441477 4.067297 21 6 0 2.641611 7.810410 6.510102 22 6 0 2.259313 7.094468 7.629692 23 6 0 1.765539 5.490817 9.380486 24 6 0 1.654977 6.829082 9.751420 25 6 0 1.266451 7.316553 11.080809 26 6 0 1.070499 6.442320 12.152853 27 6 0 0.701277 6.922708 13.394998 28 6 0 0.523253 8.296110 13.582260 29 6 0 0.719674 9.179042 12.516702 30 6 0 1.088468 8.688655 11.278687 31 6 0 0.141667 8.795875 14.864535 32 1 0 4.952247 8.129946 0.460011 33 1 0 4.647771 5.110986 3.294408 34 1 0 1.281006 6.268631 3.235132 35 1 0 -0.185304 9.941281 1.667077 36 1 0 2.660967 8.883475 6.635187 37 1 0 1.585612 4.618595 9.986063 38 1 0 1.211483 5.378272 12.027278 39 1 0 0.551879 6.243781 14.221584 40 1 0 0.581561 10.239925 12.665824 41 1 0 1.242783 9.360570 10.447611 42 1 0 4.763428 8.531810 5.012637 43 1 0 5.075294 6.832082 5.440657 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.047219 0.000000 3 F 5.659342 5.431870 0.000000 4 O 2.787682 4.926842 4.225684 0.000000 5 H 2.760683 4.448074 4.556857 0.964561 0.000000 6 N 6.854539 5.149045 5.403031 4.153470 4.679245 7 N 6.506588 5.189751 3.424513 4.004587 4.627383 8 N 5.341907 5.296630 3.598284 2.868164 3.626225 9 N 2.595714 7.614637 4.745858 4.191340 4.214089 10 N 9.328332 14.554934 11.564740 11.689500 11.572369 11 C 7.256549 5.074436 4.620424 4.568738 5.105756 12 C 5.614806 5.259223 4.833565 3.010014 3.677965 13 C 4.289984 5.763463 2.963248 2.344325 3.189057 14 C 3.325090 4.902439 2.839298 1.409658 1.948159 15 C 4.512551 3.610743 2.359825 2.456462 2.515585 16 C 5.013768 2.341886 3.626484 2.774625 2.483607 17 C 6.301026 1.342844 4.090558 4.157397 3.814000 18 C 7.037138 2.367988 3.630247 5.046518 4.814036 19 C 6.680917 3.600317 2.371265 4.850251 4.806522 20 C 5.529391 4.075037 1.364651 3.751648 3.867892 21 C 2.809333 5.807476 2.868469 2.389997 2.671749 22 C 1.769695 6.640987 4.181845 2.858387 2.949018 23 C 1.690052 8.364490 6.601937 4.428355 4.330534 24 C 2.555302 8.505848 6.069615 4.887230 4.829496 25 C 3.984870 9.724825 7.068443 6.342534 6.261036 26 C 4.674190 10.799408 8.418853 7.288949 7.175984 27 C 6.048751 11.969286 9.429439 8.624457 8.503460 28 C 6.750449 12.172634 9.283164 9.111495 9.006348 29 C 6.299908 11.236364 8.081228 8.380440 8.302895 30 C 4.993987 9.984994 6.883295 7.000250 6.938594 31 C 8.172999 13.478362 10.524962 10.534155 10.421677 32 H 8.281906 5.310181 5.160962 5.578155 6.049693 33 H 5.085791 5.648863 5.461336 2.696952 3.362091 34 H 4.721146 2.551193 4.517277 2.425969 1.986819 35 H 8.016630 2.593563 4.534792 6.083765 5.787701 36 H 3.753036 6.102643 2.208996 3.368145 3.633176 37 H 2.421021 9.124264 7.665421 5.199532 5.056585 38 H 4.384008 10.835773 8.799806 7.132097 7.007875 39 H 6.734829 12.824400 10.452362 9.407460 9.271539 40 H 7.131416 11.590174 8.212786 9.008862 8.943956 41 H 4.942082 9.313929 5.943864 6.566398 6.536903 42 H 4.922906 6.214560 2.327437 3.293059 4.054656 43 H 3.968048 6.627510 3.891377 2.490086 3.436593 6 7 8 9 10 6 N 0.000000 7 N 2.259058 0.000000 8 N 2.184281 1.351394 0.000000 9 N 7.974419 6.879038 6.040327 0.000000 10 N 15.541797 14.286090 13.536720 7.584295 0.000000 11 C 1.357510 1.316787 2.076760 7.940126 15.440285 12 C 1.315764 2.205701 1.345666 6.810282 14.351687 13 C 3.584025 2.421747 1.437812 4.703510 12.133330 14 C 4.255163 3.338895 2.455308 3.765424 11.340038 15 C 4.238832 3.165464 2.849661 4.616956 12.004319 16 C 4.108192 3.689564 3.427784 5.548012 12.853068 17 C 4.707681 4.247416 4.376302 6.592670 13.642742 18 C 5.415632 4.435741 4.862239 6.832546 13.612987 19 C 5.459033 3.961832 4.427996 6.114279 12.849293 20 C 4.904379 3.285439 3.448837 5.019309 12.063580 21 C 5.695825 4.534769 3.753685 2.374247 9.904368 22 C 6.711128 5.799140 4.863011 1.335828 8.877641 23 C 8.500433 7.970000 6.862313 2.299885 7.750567 24 C 8.871257 7.989275 7.030800 1.340654 6.842227 25 C 10.288749 9.284821 8.388581 2.432668 5.374177 26 C 11.309808 10.462997 9.482712 3.708863 4.818763 27 C 12.620544 11.673679 10.743521 4.846349 3.499141 28 C 13.000285 11.836959 11.030982 5.046268 2.586864 29 C 12.128732 10.814384 10.111325 4.202631 3.503085 30 C 10.761163 9.499709 8.763780 2.821340 4.821474 31 C 14.401255 13.182317 12.410043 6.442507 1.158718 32 H 2.145581 2.092183 3.114969 8.855551 16.307118 33 H 2.144345 3.227579 2.127810 6.642720 14.104940 34 H 3.952384 4.091135 3.570741 5.754523 13.085392 35 H 6.226161 5.333013 5.869398 7.741120 14.257559 36 H 6.175032 4.658857 4.145577 2.549081 9.697425 37 H 9.241416 8.880266 7.717136 3.332180 7.687862 38 H 11.177328 10.536501 9.463393 4.063946 5.616822 39 H 13.433191 12.585788 11.605093 5.807128 3.477492 40 H 12.606011 11.144358 10.552079 4.838512 3.483958 41 H 10.139820 8.737322 8.109691 2.454475 5.639452 42 H 4.200672 2.486263 2.045090 4.782473 11.975736 43 H 4.004790 3.236583 2.078591 4.666570 11.941976 11 12 13 14 15 11 C 0.000000 12 C 2.084437 0.000000 13 C 3.453467 2.515639 0.000000 14 C 4.237725 3.203301 1.543477 0.000000 15 C 3.952156 3.586315 2.540896 1.563297 0.000000 16 C 4.043189 3.696032 3.549630 2.561537 1.394291 17 C 4.429579 4.636977 4.679308 3.828358 2.392036 18 C 4.796919 5.408644 5.066556 4.355362 2.792459 19 C 4.665252 5.283158 4.387390 3.831263 2.395129 20 C 4.234389 4.445842 3.129584 2.573405 1.390430 21 C 5.580305 4.613976 2.510585 1.468524 2.417334 22 C 6.775531 5.533681 3.598683 2.560042 3.594720 23 C 8.821789 7.250448 5.670168 4.725814 5.816286 24 C 8.984307 7.651590 5.716976 4.780739 5.730666 25 C 10.335761 9.075544 7.033603 6.144004 6.998177 26 C 11.465517 10.062604 8.149811 7.277709 8.207153 27 C 12.719174 11.380225 9.382342 8.532075 9.396713 28 C 12.955132 11.800452 9.640575 8.811602 9.543923 29 C 11.972261 10.977202 8.722395 7.906701 8.531825 30 C 10.635152 9.606956 7.384531 6.537288 7.205947 31 C 14.322460 13.207096 11.011210 10.203709 10.894794 32 H 1.077018 3.123504 4.436190 5.183914 4.688830 33 H 3.141129 1.076057 2.845640 3.322474 4.000132 34 H 4.243371 3.474787 3.778440 2.786214 2.171969 35 H 5.570901 6.356617 6.137605 5.433727 3.870479 36 H 5.826135 5.203383 2.912030 2.183832 2.662875 37 H 9.667260 7.985401 6.581301 5.669855 6.774185 38 H 11.459781 9.910488 8.188045 7.323569 8.346730 39 H 13.599620 12.175457 10.260488 9.418777 10.327991 40 H 12.341209 11.502251 9.172483 8.397352 8.899918 41 H 9.906452 9.041966 6.746764 5.922046 6.466734 42 H 3.735410 3.332568 1.083584 2.172291 2.846590 43 H 4.123334 2.791413 1.088527 2.146697 3.470712 16 17 18 19 20 16 C 0.000000 17 C 1.383217 0.000000 18 C 2.426819 1.395005 0.000000 19 C 2.766457 2.370251 1.372861 0.000000 20 C 2.396520 2.732306 2.382478 1.360228 0.000000 21 C 3.540176 4.676340 4.974466 4.246739 2.979643 22 C 4.472485 5.646719 6.064591 5.451384 4.267681 23 C 6.403289 7.595968 8.191590 7.743793 6.631641 24 C 6.511709 7.599858 7.964670 7.351900 6.274558 25 C 7.810361 8.809222 9.052510 8.381437 7.380345 26 C 8.930998 9.965764 10.301881 9.698643 8.690060 27 C 10.150501 11.122312 11.366758 10.721614 9.768470 28 C 10.383731 11.254348 11.328017 10.592797 9.719235 29 C 9.443203 10.249887 10.209458 9.405233 8.572135 30 C 8.122265 8.986601 9.015255 8.227527 7.326577 31 C 11.740573 12.563005 12.574756 11.821495 10.999751 32 H 4.681332 4.777192 4.971349 4.923627 4.757697 33 H 4.033241 5.127072 6.056972 5.986680 5.063039 34 H 1.079101 2.123215 3.389754 3.843800 3.391025 35 H 3.388375 2.139210 1.084526 2.167361 3.379733 36 H 3.944284 4.863322 4.851978 3.891947 2.678764 37 H 7.254624 8.451222 9.125325 8.749277 7.655093 38 H 8.975689 10.078655 10.552852 10.035175 8.985263 39 H 11.031282 12.026993 12.331323 11.727452 10.763834 40 H 9.856130 10.565025 10.384188 9.518835 8.775196 41 H 7.454304 8.250870 8.166806 7.307622 6.443738 42 H 4.061335 5.011803 5.103530 4.177753 2.932275 43 H 4.392451 5.618052 6.104441 5.448474 4.159938 21 22 23 24 25 21 C 0.000000 22 C 1.382826 0.000000 23 C 3.793036 2.425034 0.000000 24 C 3.527406 2.222022 1.393115 0.000000 25 C 4.798575 3.597958 2.544307 1.468283 0.000000 26 C 6.015040 4.722030 3.012384 2.501616 1.397126 27 C 7.207961 5.974590 4.393093 3.767488 2.414540 28 C 7.398566 6.315926 5.202677 4.255386 2.787317 29 C 6.453390 5.531619 4.953048 3.747518 2.414461 30 C 5.091461 4.150599 3.779915 2.472142 1.397675 31 C 8.775957 7.728012 6.605692 5.683514 4.215462 32 H 6.484192 7.728417 9.833361 9.944572 11.271559 33 H 4.653199 5.332319 6.744767 7.321316 8.770741 34 H 3.867008 4.577253 6.213303 6.551027 7.915364 35 H 5.998912 7.045088 9.116419 8.856015 9.880037 36 H 1.080505 2.085884 4.455175 3.865676 4.915635 37 H 4.835817 3.483720 1.076972 2.223988 2.929046 38 H 6.196757 4.835498 2.706502 2.735154 2.157721 39 H 8.141760 6.862364 5.047390 4.641311 3.394984 40 H 6.931036 6.170201 5.894851 4.613006 3.395210 41 H 4.456870 3.756224 4.048088 2.657633 2.139977 42 H 2.695353 3.896860 6.108443 5.917585 7.108333 43 H 2.832605 3.576376 5.317492 5.502840 6.822998 26 27 28 29 30 26 C 0.000000 27 C 1.382035 0.000000 28 C 2.404001 1.397495 0.000000 29 C 2.783004 2.421319 1.397700 0.000000 30 C 2.410499 2.783389 2.404165 1.381727 0.000000 31 C 3.708796 2.445702 1.428146 2.448107 3.710288 32 H 12.435377 13.669017 13.850524 12.821040 11.501508 33 H 9.645796 10.994501 11.532414 10.818028 9.445478 34 H 8.921896 10.197390 10.571089 9.743363 8.401926 35 H 11.125254 12.142567 12.049076 10.913952 9.776227 36 H 6.239669 7.306164 7.292232 6.200661 4.906404 37 H 2.878593 4.208541 5.252177 5.286933 4.299234 38 H 1.080668 2.125146 3.377189 3.863582 3.396197 39 H 2.141969 1.080049 2.149792 3.398608 3.863415 40 H 3.863159 3.398522 2.149807 1.080178 2.141855 41 H 3.384334 3.863093 3.387746 2.141900 1.079801 42 H 8.305804 9.452737 9.564156 8.548792 7.265900 43 H 7.825846 9.078092 9.441936 8.634237 7.309188 31 32 33 34 35 31 C 0.000000 32 H 15.201166 0.000000 33 H 12.951881 4.152184 0.000000 34 H 11.955253 4.964252 3.560725 0.000000 35 H 13.251104 5.579639 7.024142 4.254083 0.000000 36 H 8.606783 6.629523 5.416629 4.505782 5.822571 37 H 6.582867 10.696237 7.375467 6.956326 10.033577 38 H 4.568867 12.464618 9.388426 8.837387 11.406394 39 H 2.663615 14.570578 11.724450 11.010647 13.108416 40 H 2.667043 13.135326 11.430814 10.256624 11.029492 41 H 4.586999 10.725051 8.990062 7.847381 8.914843 42 H 10.885325 4.574227 3.829847 4.517606 6.137534 43 H 10.816960 5.148439 2.784122 4.424753 7.181985 36 37 38 39 40 36 H 0.000000 37 H 5.529373 0.000000 38 H 6.592579 2.209896 0.000000 39 H 8.304797 4.652899 2.449318 0.000000 40 H 6.521692 6.307820 4.943704 4.288407 0.000000 41 H 4.095539 4.776702 4.284276 4.943136 2.476075 42 H 2.678932 7.081435 8.471499 10.381566 8.886897 43 H 3.385866 6.143136 7.773428 9.895052 9.165700 41 42 43 41 H 0.000000 42 H 6.528455 0.000000 43 H 6.793451 1.780319 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3366380 0.0584630 0.0557306 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.4821644255 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.4469184453 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-47478.chk" B after Tr= -0.000037 0.000021 -0.000012 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2673. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3308 2647. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2673. Iteration 1 A^-1*A deviation from orthogonality is 1.84D-15 for 3263 3156. Error on total polarization charges = 0.00602 SCF Done: E(RPW6B95D3) = -1756.79213802 A.U. after 5 cycles NFock= 5 Conv=0.42D-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 -0.000000574 -0.000000089 -0.000000160 2 9 -0.000000984 0.000001115 0.000000382 3 9 0.000000474 -0.000000136 0.000000048 4 8 -0.000000880 -0.000000095 -0.000000213 5 1 -0.000000886 0.000000218 -0.000000071 6 7 -0.000001351 -0.000000476 -0.000000540 7 7 -0.000000542 -0.000000545 -0.000000404 8 7 -0.000000695 -0.000000563 -0.000000461 9 7 0.000000349 -0.000000040 0.000000024 10 7 0.000002024 0.000000132 0.000000504 11 6 -0.000000902 -0.000000475 -0.000000456 12 6 -0.000001174 -0.000000541 -0.000000533 13 6 -0.000000394 -0.000000589 -0.000000394 14 6 -0.000000342 -0.000000111 -0.000000190 15 6 -0.000000306 0.000000155 0.000000082 16 6 -0.000000680 0.000000526 0.000000134 17 6 -0.000000630 0.000000811 0.000000299 18 6 -0.000000187 0.000000852 0.000000408 19 6 0.000000157 0.000000528 0.000000284 20 6 0.000000087 0.000000194 0.000000113 21 6 -0.000000010 -0.000000103 -0.000000093 22 6 -0.000000066 -0.000000088 -0.000000002 23 6 -0.000000235 -0.000000038 -0.000000081 24 6 0.000000250 -0.000000052 0.000000035 25 6 0.000000603 -0.000000002 0.000000133 26 6 0.000000518 -0.000000026 0.000000102 27 6 0.000000865 0.000000005 0.000000198 28 6 0.000001343 0.000000073 0.000000333 29 6 0.000001464 0.000000093 0.000000348 30 6 0.000001092 0.000000056 0.000000251 31 6 0.000001723 0.000000100 0.000000423 32 1 -0.000000916 -0.000000449 -0.000000428 33 1 -0.000001390 -0.000000536 -0.000000587 34 1 -0.000001040 0.000000531 0.000000060 35 1 -0.000000133 0.000001093 0.000000564 36 1 0.000000366 -0.000000133 0.000000005 37 1 -0.000000420 -0.000000014 -0.000000116 38 1 0.000000146 -0.000000034 0.000000012 39 1 0.000000798 0.000000014 0.000000175 40 1 0.000001817 0.000000113 0.000000445 41 1 0.000001166 0.000000052 0.000000282 42 1 -0.000000017 -0.000000703 -0.000000375 43 1 -0.000000489 -0.000000821 -0.000000536 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002024 RMS 0.000000593 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 0.000000014 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=-3.61D-12 R= 8.82D-01 Trust test= 8.82D-01 RLast= 8.49D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 ITU= 0 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 0 0 1 1 0 -1 1 0 Eigenvalues --- 0.00084 0.00367 0.00553 0.00672 0.01102 Eigenvalues --- 0.01194 0.01475 0.01528 0.01615 0.01840 Eigenvalues --- 0.01842 0.01879 0.01957 0.02082 0.02118 Eigenvalues --- 0.02122 0.02124 0.02182 0.02188 0.02217 Eigenvalues --- 0.02226 0.02230 0.02254 0.02258 0.02262 Eigenvalues --- 0.02305 0.02363 0.02427 0.02507 0.02531 Eigenvalues --- 0.02608 0.03421 0.04294 0.05304 0.05427 Eigenvalues --- 0.05609 0.06228 0.06384 0.07203 0.07479 Eigenvalues --- 0.08124 0.08167 0.09308 0.12722 0.13096 Eigenvalues --- 0.15523 0.15727 0.15844 0.15924 0.15978 Eigenvalues --- 0.16001 0.16004 0.16012 0.16039 0.16124 Eigenvalues --- 0.16217 0.16516 0.19815 0.21648 0.22058 Eigenvalues --- 0.22865 0.23065 0.23304 0.23560 0.23699 Eigenvalues --- 0.23926 0.24299 0.24791 0.24909 0.24932 Eigenvalues --- 0.25118 0.25680 0.25863 0.26246 0.26517 Eigenvalues --- 0.27576 0.30797 0.32849 0.34212 0.34696 Eigenvalues --- 0.34910 0.35414 0.35517 0.35798 0.35864 Eigenvalues --- 0.35884 0.35929 0.35976 0.36061 0.36258 Eigenvalues --- 0.36411 0.36511 0.37032 0.38612 0.39878 Eigenvalues --- 0.40574 0.41157 0.41686 0.42396 0.42994 Eigenvalues --- 0.43844 0.44782 0.45068 0.46120 0.46271 Eigenvalues --- 0.46876 0.47262 0.47509 0.47605 0.49575 Eigenvalues --- 0.49860 0.51411 0.52303 0.52656 0.53794 Eigenvalues --- 0.53983 0.54453 0.54570 0.55962 0.57010 Eigenvalues --- 0.60962 0.67550 1.28720 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 51 50 49 48 47 46 45 44 43 42 RFO step: Lambda=-5.57727747D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.36632941D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003922 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34424 0.00000 0.00000 -0.00000 -0.00000 3.34424 R2 3.19374 -0.00000 0.00000 -0.00000 -0.00000 3.19374 R3 2.53761 0.00000 0.00000 0.00000 0.00000 2.53761 R4 2.57882 0.00000 0.00000 0.00000 0.00000 2.57882 R5 1.82276 -0.00000 0.00000 -0.00000 -0.00000 1.82276 R6 2.66387 0.00000 0.00000 0.00000 0.00000 2.66387 R7 2.56532 0.00000 0.00000 0.00000 0.00000 2.56532 R8 2.48643 0.00000 0.00000 0.00000 0.00000 2.48643 R9 2.55376 0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48837 -0.00000 0.00000 -0.00000 -0.00000 2.48837 R11 2.54294 0.00000 0.00000 -0.00000 -0.00000 2.54294 R12 2.71707 0.00000 0.00000 0.00000 0.00000 2.71707 R13 2.52435 -0.00000 0.00000 -0.00000 -0.00000 2.52435 R14 2.53347 0.00000 0.00000 0.00000 0.00000 2.53347 R15 2.18966 0.00000 0.00000 0.00000 0.00000 2.18966 R16 2.03527 -0.00000 0.00000 -0.00000 -0.00000 2.03527 R17 2.03345 -0.00000 0.00000 -0.00000 -0.00000 2.03345 R18 2.91675 -0.00000 0.00000 -0.00000 -0.00000 2.91675 R19 2.04768 -0.00000 0.00000 -0.00000 -0.00000 2.04768 R20 2.05702 -0.00000 0.00000 -0.00000 -0.00000 2.05702 R21 2.95420 -0.00000 0.00000 -0.00000 -0.00000 2.95420 R22 2.77511 -0.00000 0.00000 0.00000 0.00000 2.77511 R23 2.63483 -0.00000 0.00000 0.00000 0.00000 2.63483 R24 2.62753 0.00000 0.00000 0.00000 0.00000 2.62753 R25 2.61390 -0.00000 0.00000 -0.00000 -0.00000 2.61390 R26 2.03921 -0.00000 0.00000 0.00000 0.00000 2.03921 R27 2.63618 0.00000 0.00000 0.00000 0.00000 2.63618 R28 2.59433 -0.00000 0.00000 -0.00000 -0.00000 2.59433 R29 2.04946 -0.00000 0.00000 -0.00000 -0.00000 2.04946 R30 2.57046 0.00000 0.00000 0.00000 0.00000 2.57046 R31 2.61316 0.00000 0.00000 0.00000 0.00000 2.61316 R32 2.04186 0.00000 0.00000 0.00000 0.00000 2.04186 R33 2.63261 -0.00000 0.00000 0.00000 0.00000 2.63261 R34 2.03518 -0.00000 0.00000 -0.00000 -0.00000 2.03518 R35 2.77465 0.00000 0.00000 0.00000 0.00000 2.77465 R36 2.64018 0.00000 0.00000 0.00000 0.00000 2.64018 R37 2.64122 0.00000 0.00000 0.00000 0.00000 2.64122 R38 2.61167 0.00000 0.00000 -0.00000 -0.00000 2.61167 R39 2.04217 -0.00000 0.00000 -0.00000 -0.00000 2.04217 R40 2.64088 0.00000 0.00000 0.00000 0.00000 2.64088 R41 2.04100 -0.00000 0.00000 0.00000 0.00000 2.04100 R42 2.64127 0.00000 0.00000 -0.00000 -0.00000 2.64127 R43 2.69881 0.00000 0.00000 0.00000 0.00000 2.69881 R44 2.61109 0.00000 0.00000 -0.00000 -0.00000 2.61109 R45 2.04124 0.00000 0.00000 0.00000 0.00000 2.04124 R46 2.04053 -0.00000 0.00000 -0.00000 -0.00000 2.04053 A1 1.55286 -0.00000 0.00000 -0.00000 -0.00000 1.55286 A2 1.89948 0.00000 0.00000 0.00000 0.00000 1.89948 A3 1.78828 0.00000 0.00000 -0.00000 -0.00000 1.78828 A4 1.78391 0.00000 0.00000 0.00000 0.00000 1.78391 A5 1.91521 -0.00000 0.00000 0.00000 0.00000 1.91521 A6 2.10281 -0.00000 0.00000 0.00000 0.00000 2.10281 A7 2.25650 0.00000 0.00000 -0.00000 -0.00000 2.25650 A8 1.95894 -0.00000 0.00000 0.00000 0.00000 1.95894 A9 2.01197 -0.00000 0.00000 -0.00000 -0.00000 2.01197 A10 2.15007 0.00000 0.00000 -0.00000 -0.00000 2.15007 A11 2.12112 0.00000 0.00000 0.00000 0.00000 2.12112 A12 1.92524 -0.00000 0.00000 -0.00000 -0.00000 1.92524 A13 2.21875 0.00000 0.00000 0.00000 0.00000 2.21875 A14 2.13919 -0.00000 0.00000 -0.00000 -0.00000 2.13919 A15 1.93450 0.00000 0.00000 0.00000 0.00000 1.93450 A16 1.87756 -0.00000 0.00000 -0.00000 -0.00000 1.87756 A17 1.91910 0.00000 0.00000 0.00000 0.00000 1.91910 A18 1.92570 -0.00000 0.00000 0.00000 0.00000 1.92570 A19 1.88581 -0.00000 0.00000 -0.00000 -0.00000 1.88581 A20 1.92151 -0.00000 0.00000 -0.00000 -0.00000 1.92151 A21 1.83263 0.00000 0.00000 -0.00000 -0.00000 1.83263 A22 1.94308 -0.00000 0.00000 -0.00000 -0.00000 1.94308 A23 1.95931 -0.00000 0.00000 -0.00000 -0.00000 1.95931 A24 1.91532 0.00000 0.00000 0.00000 0.00000 1.91532 A25 1.97051 0.00000 0.00000 0.00000 0.00000 1.97051 A26 1.84495 -0.00000 0.00000 -0.00000 -0.00000 1.84494 A27 2.09276 -0.00000 0.00000 0.00000 0.00000 2.09276 A28 2.11351 0.00000 0.00000 -0.00000 -0.00000 2.11351 A29 2.07288 0.00000 0.00000 -0.00000 -0.00000 2.07288 A30 2.07531 0.00000 0.00000 0.00000 0.00000 2.07531 A31 2.13493 0.00000 0.00000 -0.00000 -0.00000 2.13493 A32 2.07045 -0.00000 0.00000 0.00000 0.00000 2.07045 A33 2.06678 -0.00000 0.00000 -0.00000 -0.00000 2.06678 A34 2.08972 0.00000 0.00000 0.00000 0.00000 2.08972 A35 2.12474 0.00000 0.00000 0.00000 0.00000 2.12474 A36 2.05626 0.00000 0.00000 0.00000 0.00000 2.05626 A37 2.07205 -0.00000 0.00000 -0.00000 -0.00000 2.07205 A38 2.15264 0.00000 0.00000 0.00000 0.00000 2.15264 A39 2.11738 -0.00000 0.00000 -0.00000 -0.00000 2.11738 A40 2.05698 -0.00000 0.00000 -0.00000 -0.00000 2.05698 A41 2.11133 0.00000 0.00000 -0.00000 -0.00000 2.11133 A42 2.11337 0.00000 0.00000 0.00000 0.00000 2.11337 A43 2.22921 -0.00000 0.00000 -0.00000 -0.00000 2.22921 A44 2.04357 0.00000 0.00000 0.00000 0.00000 2.04357 A45 2.01020 0.00000 0.00000 -0.00000 -0.00000 2.01020 A46 1.96628 0.00000 0.00000 -0.00000 -0.00000 1.96628 A47 2.19193 -0.00000 0.00000 0.00000 0.00000 2.19193 A48 2.12377 -0.00000 0.00000 0.00000 0.00000 2.12377 A49 1.94757 0.00000 0.00000 0.00000 0.00000 1.94758 A50 2.10236 -0.00000 0.00000 -0.00000 -0.00000 2.10236 A51 2.23321 0.00000 0.00000 0.00000 0.00000 2.23321 A52 1.99908 0.00000 0.00000 -0.00000 -0.00000 1.99908 A53 2.09328 -0.00000 0.00000 -0.00000 -0.00000 2.09328 A54 2.19076 0.00000 0.00000 0.00000 0.00000 2.19076 A55 2.12246 0.00000 0.00000 0.00000 0.00000 2.12246 A56 2.08037 -0.00000 0.00000 -0.00000 -0.00000 2.08037 A57 2.08036 0.00000 0.00000 -0.00000 -0.00000 2.08036 A58 2.10554 -0.00000 0.00000 0.00000 0.00000 2.10554 A59 2.10442 0.00000 0.00000 0.00000 0.00000 2.10442 A60 2.07321 -0.00000 0.00000 -0.00000 -0.00000 2.07321 A61 2.08986 0.00000 0.00000 0.00000 0.00000 2.08986 A62 2.10170 -0.00000 0.00000 -0.00000 -0.00000 2.10170 A63 2.09162 0.00000 0.00000 0.00000 0.00000 2.09162 A64 2.09527 -0.00000 0.00000 -0.00000 -0.00000 2.09527 A65 2.09238 0.00000 0.00000 0.00000 0.00000 2.09238 A66 2.09554 -0.00000 0.00000 0.00000 0.00000 2.09554 A67 2.09022 -0.00000 0.00000 0.00000 0.00000 2.09022 A68 2.09117 0.00000 0.00000 0.00000 0.00000 2.09117 A69 2.10179 -0.00000 0.00000 -0.00000 -0.00000 2.10179 A70 2.10512 0.00000 0.00000 0.00000 0.00000 2.10512 A71 2.07568 0.00000 0.00000 -0.00000 -0.00000 2.07568 A72 2.10239 -0.00000 0.00000 -0.00000 -0.00000 2.10239 A73 3.14039 0.00000 0.00000 0.00000 0.00000 3.14039 A74 3.14133 -0.00000 0.00000 0.00000 0.00000 3.14133 D1 -0.00331 0.00000 0.00000 0.00000 0.00000 -0.00331 D2 3.08612 0.00000 0.00000 0.00000 0.00000 3.08612 D3 -0.00231 -0.00000 0.00000 0.00000 0.00000 -0.00231 D4 3.13036 -0.00000 0.00000 0.00001 0.00001 3.13036 D5 -2.86312 -0.00000 0.00000 -0.00000 -0.00000 -2.86312 D6 -0.79163 0.00000 0.00000 -0.00000 -0.00000 -0.79163 D7 1.27285 -0.00000 0.00000 -0.00000 -0.00000 1.27285 D8 0.00408 -0.00000 0.00000 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D45 0.08882 -0.00000 0.00000 -0.00000 -0.00000 0.08882 D46 -3.02962 -0.00000 0.00000 -0.00000 -0.00000 -3.02962 D47 -1.97870 -0.00000 0.00000 -0.00000 -0.00000 -1.97870 D48 1.18604 -0.00000 0.00000 -0.00000 -0.00000 1.18604 D49 2.21045 -0.00000 0.00000 -0.00000 -0.00000 2.21045 D50 -0.90800 -0.00000 0.00000 -0.00000 -0.00000 -0.90800 D51 -3.07612 -0.00000 0.00000 -0.00000 -0.00000 -3.07612 D52 -0.01163 -0.00000 0.00000 0.00000 0.00000 -0.01163 D53 -0.02989 -0.00000 0.00000 -0.00000 -0.00000 -0.02989 D54 3.03459 0.00000 0.00000 0.00000 0.00000 3.03459 D55 0.05172 0.00000 0.00000 0.00000 0.00000 0.05172 D56 3.13505 0.00000 0.00000 0.00000 0.00000 3.13505 D57 -2.99332 -0.00000 0.00000 0.00000 0.00000 -2.99332 D58 0.09000 0.00000 0.00000 0.00000 0.00000 0.09000 D59 3.13999 -0.00000 0.00000 -0.00000 -0.00000 3.13999 D60 -0.06866 -0.00000 0.00000 -0.00000 -0.00000 -0.06866 D61 0.07263 -0.00000 0.00000 -0.00000 -0.00000 0.07263 D62 -3.13603 -0.00000 0.00000 -0.00000 -0.00000 -3.13603 D63 -3.10264 0.00000 0.00000 0.00000 0.00000 -3.10264 D64 0.10828 0.00000 0.00000 0.00000 0.00000 0.10828 D65 0.10687 0.00000 0.00000 0.00000 0.00000 0.10687 D66 -2.96539 0.00000 0.00000 0.00000 0.00000 -2.96539 D67 -0.04617 -0.00000 0.00000 -0.00000 -0.00000 -0.04617 D68 3.02264 -0.00000 0.00000 -0.00000 -0.00000 3.02264 D69 3.03001 0.00000 0.00000 -0.00000 -0.00000 3.03001 D70 -0.05150 -0.00000 0.00000 -0.00000 -0.00000 -0.05150 D71 0.09394 -0.00000 0.00000 -0.00000 -0.00000 0.09394 D72 -3.10423 -0.00000 0.00000 0.00000 0.00000 -3.10423 D73 -3.07043 -0.00000 0.00000 -0.00000 -0.00000 -3.07043 D74 0.01459 -0.00000 0.00000 0.00000 0.00000 0.01459 D75 0.00763 0.00000 0.00000 -0.00000 -0.00000 0.00762 D76 3.13737 0.00000 0.00000 0.00000 0.00000 3.13738 D77 -3.12421 0.00000 0.00000 -0.00001 -0.00001 -3.12421 D78 0.00554 -0.00000 0.00000 -0.00000 -0.00000 0.00554 D79 -3.06103 -0.00000 0.00000 -0.00006 -0.00006 -3.06110 D80 0.08041 -0.00000 0.00000 -0.00006 -0.00006 0.08034 D81 0.09299 -0.00000 0.00000 -0.00007 -0.00007 0.09293 D82 -3.04875 -0.00000 0.00000 -0.00007 -0.00007 -3.04882 D83 -3.13844 0.00000 0.00000 -0.00000 -0.00000 -3.13844 D84 0.01038 -0.00000 0.00000 -0.00001 -0.00001 0.01037 D85 0.00331 0.00000 0.00000 -0.00000 -0.00000 0.00330 D86 -3.13106 -0.00000 0.00000 -0.00001 -0.00001 -3.13107 D87 3.13867 0.00000 0.00000 0.00000 0.00000 3.13867 D88 -0.00176 -0.00000 0.00000 0.00000 0.00000 -0.00176 D89 -0.00307 0.00000 0.00000 0.00000 0.00000 -0.00307 D90 3.13968 -0.00000 0.00000 0.00000 0.00000 3.13969 D91 -0.00119 -0.00000 0.00000 0.00000 0.00000 -0.00119 D92 -3.14033 -0.00000 0.00000 -0.00000 -0.00000 -3.14033 D93 3.13330 0.00000 0.00000 0.00001 0.00001 3.13331 D94 -0.00583 0.00000 0.00000 0.00000 0.00000 -0.00582 D95 -0.00119 0.00000 0.00000 0.00000 0.00000 -0.00119 D96 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 D97 3.13796 0.00000 0.00000 0.00000 0.00000 3.13796 D98 -0.00250 0.00000 0.00000 0.00000 0.00000 -0.00250 D99 0.00142 0.00000 0.00000 -0.00000 -0.00000 0.00142 D100 -3.14100 0.00000 0.00000 -0.00000 -0.00000 -3.14100 D101 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D102 -0.00054 0.00000 0.00000 0.00000 0.00000 -0.00054 D103 0.00073 -0.00000 0.00000 -0.00000 -0.00000 0.00073 D104 3.14114 0.00000 0.00000 -0.00000 -0.00000 3.14114 D105 -3.14003 -0.00000 0.00000 -0.00000 -0.00000 -3.14003 D106 0.00038 0.00000 0.00000 -0.00000 -0.00000 0.00038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000240 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-8.073274D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230430 5.330084 7.763599 2 9 0 -0.203580 7.355417 1.467816 3 9 0 3.054923 10.102381 4.835539 4 8 0 2.795749 5.892482 5.092402 5 1 0 1.848590 5.713659 5.056492 6 7 0 4.825379 6.250017 1.486283 7 7 0 4.794775 8.246451 2.543002 8 7 0 4.713263 7.233248 3.433530 9 7 0 1.924307 7.702738 8.770838 10 7 0 -0.168175 9.200037 15.905341 11 6 0 4.864255 7.603944 1.395708 12 6 0 4.719674 6.055159 2.783238 13 6 0 4.478085 7.503275 4.826039 14 6 0 2.992693 7.285282 5.184378 15 6 0 2.086292 8.055937 4.170264 16 6 0 1.291248 7.347087 3.270550 17 6 0 0.557311 8.048024 2.330701 18 6 0 0.529592 9.442634 2.312419 19 6 0 1.357706 10.111249 3.179558 20 6 0 2.140992 9.441470 4.067296 21 6 0 2.641611 7.810412 6.510102 22 6 0 2.259319 7.094469 7.629693 23 6 0 1.765556 5.490817 9.380489 24 6 0 1.654982 6.829081 9.751421 25 6 0 1.266453 7.316553 11.080809 26 6 0 1.070432 6.442314 12.152836 27 6 0 0.701208 6.922704 13.394980 28 6 0 0.523253 8.296112 13.582259 29 6 0 0.719743 9.179049 12.516718 30 6 0 1.088537 8.688660 11.278703 31 6 0 0.141666 8.795879 14.864533 32 1 0 4.952237 8.129959 0.460008 33 1 0 4.647792 5.111001 3.294409 34 1 0 1.281016 6.268616 3.235137 35 1 0 -0.185331 9.941250 1.667080 36 1 0 2.660958 8.883478 6.635185 37 1 0 1.585641 4.618593 9.986067 38 1 0 1.211356 5.378260 12.027248 39 1 0 0.551755 6.243772 14.221552 40 1 0 0.581682 10.239937 12.665852 41 1 0 1.242903 9.360580 10.447640 42 1 0 4.763420 8.531828 5.012634 43 1 0 5.075302 6.832104 5.440655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.047216 0.000000 3 F 5.659342 5.431870 0.000000 4 O 2.787682 4.926842 4.225684 0.000000 5 H 2.760681 4.448074 4.556857 0.964561 0.000000 6 N 6.854541 5.149046 5.403031 4.153471 4.679246 7 N 6.506589 5.189751 3.424513 4.004587 4.627384 8 N 5.341909 5.296630 3.598284 2.868165 3.626225 9 N 2.595714 7.614634 4.745857 4.191340 4.214088 10 N 9.328334 14.554930 11.564735 11.689500 11.572368 11 C 7.256549 5.074437 4.620423 4.568738 5.105757 12 C 5.614808 5.259224 4.833565 3.010015 3.677966 13 C 4.289985 5.763463 2.963247 2.344325 3.189057 14 C 3.325090 4.902438 2.839298 1.409658 1.948160 15 C 4.512549 3.610743 2.359825 2.456462 2.515585 16 C 5.013766 2.341886 3.626484 2.774625 2.483608 17 C 6.301024 1.342844 4.090558 4.157397 3.814000 18 C 7.037135 2.367988 3.630247 5.046518 4.814036 19 C 6.680914 3.600317 2.371265 4.850251 4.806522 20 C 5.529390 4.075037 1.364651 3.751648 3.867892 21 C 2.809333 5.807475 2.868468 2.389997 2.671748 22 C 1.769695 6.640986 4.181844 2.858387 2.949017 23 C 1.690052 8.364486 6.601937 4.428354 4.330532 24 C 2.555302 8.505844 6.069615 4.887230 4.829494 25 C 3.984871 9.724820 7.068441 6.342534 6.261034 26 C 4.674191 10.799376 8.418856 7.288948 7.175972 27 C 6.048753 11.969257 9.429441 8.624457 8.503450 28 C 6.750451 12.172630 9.283161 9.111495 9.006347 29 C 6.299909 11.236386 8.081220 8.380441 8.302903 30 C 4.993988 9.985019 6.883288 7.000251 6.938604 31 C 8.173001 13.478358 10.524958 10.534155 10.421677 32 H 8.281907 5.310182 5.160961 5.578156 6.049694 33 H 5.085793 5.648863 5.461336 2.696953 3.362092 34 H 4.721144 2.551192 4.517277 2.425970 1.986819 35 H 8.016626 2.593563 4.534792 6.083765 5.787700 36 H 3.753036 6.102643 2.208996 3.368145 3.633176 37 H 2.421020 9.124260 7.665420 5.199530 5.056583 38 H 4.384010 10.835719 8.799815 7.132098 7.007853 39 H 6.734830 12.824354 10.452366 9.407460 9.271523 40 H 7.131418 11.590215 8.212773 9.008863 8.943971 41 H 4.942083 9.313980 5.943851 6.566400 6.536924 42 H 4.922907 6.214560 2.327437 3.293059 4.054656 43 H 3.968050 6.627510 3.891377 2.490086 3.436593 6 7 8 9 10 6 N 0.000000 7 N 2.259058 0.000000 8 N 2.184281 1.351394 0.000000 9 N 7.974419 6.879038 6.040327 0.000000 10 N 15.541796 14.286088 13.536719 7.584294 0.000000 11 C 1.357510 1.316787 2.076760 7.940126 15.440283 12 C 1.315764 2.205701 1.345665 6.810283 14.351687 13 C 3.584025 2.421747 1.437812 4.703511 12.133329 14 C 4.255163 3.338894 2.455308 3.765424 11.340036 15 C 4.238832 3.165464 2.849661 4.616954 12.004316 16 C 4.108193 3.689564 3.427784 5.548011 12.853065 17 C 4.707682 4.247416 4.376302 6.592667 13.642738 18 C 5.415634 4.435742 4.862239 6.832543 13.612981 19 C 5.459034 3.961833 4.427996 6.114276 12.849287 20 C 4.904379 3.285439 3.448838 5.019308 12.063575 21 C 5.695825 4.534769 3.753685 2.374247 9.904367 22 C 6.711128 5.799140 4.863012 1.335828 8.877640 23 C 8.500434 7.970001 6.862315 2.299885 7.750570 24 C 8.871258 7.989276 7.030802 1.340654 6.842227 25 C 10.288750 9.284822 8.388582 2.432668 5.374177 26 C 11.309817 10.463009 9.482726 3.708865 4.818763 27 C 12.620552 11.673689 10.743533 4.846350 3.499141 28 C 13.000286 11.836958 11.030982 5.046267 2.586864 29 C 12.128725 10.814372 10.111313 4.202628 3.503085 30 C 10.761155 9.499696 8.763767 2.821337 4.821474 31 C 14.401255 13.182315 12.410042 6.442506 1.158718 32 H 2.145581 2.092183 3.114969 8.855551 16.307115 33 H 2.144345 3.227579 2.127810 6.642721 14.104941 34 H 3.952385 4.091136 3.570742 5.754521 13.085391 35 H 6.226163 5.333014 5.869399 7.741117 14.257551 36 H 6.175032 4.658856 4.145577 2.549081 9.697422 37 H 9.241416 8.880266 7.717136 3.332180 7.687867 38 H 11.177346 10.536524 9.463420 4.063951 5.616822 39 H 13.433204 12.585805 11.605112 5.807130 3.477492 40 H 12.605998 11.144336 10.552057 4.838507 3.483958 41 H 10.139805 8.737298 8.109665 2.454468 5.639452 42 H 4.200672 2.486263 2.045090 4.782474 11.975734 43 H 4.004790 3.236583 2.078591 4.666572 11.941976 11 12 13 14 15 11 C 0.000000 12 C 2.084437 0.000000 13 C 3.453467 2.515639 0.000000 14 C 4.237725 3.203302 1.543477 0.000000 15 C 3.952157 3.586315 2.540896 1.563297 0.000000 16 C 4.043190 3.696032 3.549630 2.561536 1.394291 17 C 4.429581 4.636978 4.679309 3.828358 2.392036 18 C 4.796920 5.408645 5.066556 4.355362 2.792459 19 C 4.665253 5.283159 4.387390 3.831263 2.395129 20 C 4.234389 4.445842 3.129584 2.573405 1.390431 21 C 5.580305 4.613976 2.510586 1.468524 2.417333 22 C 6.775532 5.533682 3.598683 2.560042 3.594719 23 C 8.821790 7.250450 5.670169 4.725814 5.816283 24 C 8.984308 7.651592 5.716978 4.780739 5.730664 25 C 10.335761 9.075546 7.033605 6.144004 6.998175 26 C 11.465526 10.062616 8.149829 7.277712 8.207143 27 C 12.719181 11.380236 9.382356 8.532078 9.396704 28 C 12.955132 11.800453 9.640575 8.811602 9.543920 29 C 11.972252 10.977194 8.722379 7.906698 8.531830 30 C 10.635143 9.606947 7.384515 6.537284 7.205953 31 C 14.322459 13.207097 11.011209 10.203708 10.894791 32 H 1.077018 3.123504 4.436190 5.183914 4.688830 33 H 3.141129 1.076057 2.845640 3.322474 4.000132 34 H 4.243372 3.474788 3.778440 2.786214 2.171969 35 H 5.570903 6.356618 6.137605 5.433727 3.870479 36 H 5.826135 5.203383 2.912031 2.183832 2.662874 37 H 9.667260 7.985402 6.581301 5.669854 6.774183 38 H 11.459799 9.910511 8.188078 7.323576 8.346716 39 H 13.599633 12.175474 10.260511 9.418781 10.327978 40 H 12.341193 11.502235 9.172456 8.397346 8.899928 41 H 9.906434 9.041947 6.746731 5.922040 6.466749 42 H 3.735410 3.332568 1.083584 2.172291 2.846590 43 H 4.123334 2.791412 1.088527 2.146697 3.470712 16 17 18 19 20 16 C 0.000000 17 C 1.383217 0.000000 18 C 2.426819 1.395005 0.000000 19 C 2.766458 2.370251 1.372861 0.000000 20 C 2.396520 2.732306 2.382478 1.360228 0.000000 21 C 3.540176 4.676339 4.974465 4.246738 2.979642 22 C 4.472483 5.646717 6.064589 5.451383 4.267680 23 C 6.403285 7.595964 8.191585 7.743790 6.631639 24 C 6.511706 7.599854 7.964666 7.351896 6.274556 25 C 7.810358 8.809217 9.052504 8.381433 7.380342 26 C 8.930979 9.965738 10.301855 9.698625 8.690052 27 C 10.150484 11.122289 11.366734 10.721597 9.768462 28 C 10.383728 11.254344 11.328011 10.592791 9.719231 29 C 9.443216 10.249904 10.209473 9.405240 8.572137 30 C 8.122280 8.986621 9.015272 8.227537 7.326580 31 C 11.740570 12.563001 12.574750 11.821489 10.999746 32 H 4.681332 4.777193 4.971351 4.923628 4.757698 33 H 4.033242 5.127072 6.056973 5.986680 5.063039 34 H 1.079101 2.123215 3.389754 3.843800 3.391025 35 H 3.388375 2.139210 1.084526 2.167361 3.379733 36 H 3.944283 4.863321 4.851977 3.891946 2.678764 37 H 7.254621 8.451218 9.125321 8.749274 7.655091 38 H 8.975658 10.078613 10.552812 10.035149 8.985251 39 H 11.031256 12.026957 12.331287 11.727428 10.763822 40 H 9.856154 10.565056 10.384217 9.518852 8.775202 41 H 7.454335 8.250911 8.166845 7.307647 6.443749 42 H 4.061335 5.011804 5.103530 4.177754 2.932276 43 H 4.392451 5.618052 6.104441 5.448474 4.159938 21 22 23 24 25 21 C 0.000000 22 C 1.382826 0.000000 23 C 3.793036 2.425034 0.000000 24 C 3.527406 2.222022 1.393115 0.000000 25 C 4.798575 3.597958 2.544308 1.468283 0.000000 26 C 6.015044 4.722032 3.012384 2.501617 1.397126 27 C 7.207963 5.974591 4.393094 3.767489 2.414540 28 C 7.398564 6.315926 5.202679 4.255386 2.787317 29 C 6.453385 5.531617 4.953051 3.747518 2.414461 30 C 5.091456 4.150597 3.779918 2.472142 1.397675 31 C 8.775956 7.728012 6.605694 5.683515 4.215462 32 H 6.484191 7.728417 9.833361 9.944573 11.271559 33 H 4.653199 5.332320 6.744769 7.321319 8.770743 34 H 3.867008 4.577252 6.213300 6.551025 7.915362 35 H 5.998911 7.045086 9.116414 8.856010 9.880030 36 H 1.080505 2.085884 4.455175 3.865676 4.915635 37 H 4.835816 3.483720 1.076972 2.223989 2.929049 38 H 6.196765 4.835503 2.706500 2.735156 2.157721 39 H 8.141764 6.862366 5.047390 4.641312 3.394985 40 H 6.931029 6.170197 5.894855 4.613006 3.395210 41 H 4.456861 3.756219 4.048091 2.657633 2.139977 42 H 2.695353 3.896861 6.108445 5.917587 7.108335 43 H 2.832605 3.576378 5.317495 5.502844 6.823001 26 27 28 29 30 26 C 0.000000 27 C 1.382035 0.000000 28 C 2.404001 1.397495 0.000000 29 C 2.783004 2.421319 1.397700 0.000000 30 C 2.410499 2.783389 2.404165 1.381727 0.000000 31 C 3.708796 2.445702 1.428146 2.448107 3.710288 32 H 12.435385 13.669024 13.850523 12.821032 11.501500 33 H 9.645809 10.994513 11.532416 10.818020 9.445470 34 H 8.921876 10.197373 10.571087 9.743377 8.401942 35 H 11.125222 12.142537 12.049069 10.913970 9.776248 36 H 6.239674 7.306167 7.292230 6.200654 4.906396 37 H 2.878591 4.208542 5.252181 5.286940 4.299240 38 H 1.080668 2.125146 3.377189 3.863581 3.396197 39 H 2.141969 1.080049 2.149792 3.398608 3.863415 40 H 3.863159 3.398522 2.149807 1.080178 2.141855 41 H 3.384334 3.863093 3.387746 2.141899 1.079801 42 H 8.305825 9.452755 9.564155 8.548772 7.265879 43 H 7.825873 9.078115 9.441937 8.634217 7.309165 31 32 33 34 35 31 C 0.000000 32 H 15.201164 0.000000 33 H 12.951883 4.152184 0.000000 34 H 11.955251 4.964253 3.560726 0.000000 35 H 13.251097 5.579642 7.024144 4.254083 0.000000 36 H 8.606781 6.629522 5.416630 4.505782 5.822569 37 H 6.582872 10.696236 7.375468 6.956323 10.033572 38 H 4.568866 12.464634 9.388450 8.837353 11.406345 39 H 2.663615 14.570588 11.724468 11.010620 13.108371 40 H 2.667043 13.135311 11.430800 10.256649 11.029529 41 H 4.586999 10.725035 8.990044 7.847413 8.914890 42 H 10.885323 4.574227 3.829846 4.517606 6.137535 43 H 10.816961 5.148439 2.784121 4.424753 7.181986 36 37 38 39 40 36 H 0.000000 37 H 5.529373 0.000000 38 H 6.592590 2.209888 0.000000 39 H 8.304803 4.652898 2.449317 0.000000 40 H 6.521680 6.307828 4.943704 4.288407 0.000000 41 H 4.095524 4.776710 4.284276 4.943135 2.476075 42 H 2.678932 7.081436 8.471539 10.381594 8.886862 43 H 3.385866 6.143137 7.773477 9.895087 9.165665 41 42 43 41 H 0.000000 42 H 6.528412 0.000000 43 H 6.793406 1.780319 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3366377 0.0584630 0.0557307 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.4822313300 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.4469853504 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-47478.chk" B after Tr= 0.000057 -0.000032 0.000018 Rot= 1.000000 0.000001 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 764. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2047 644. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 764. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2475 1690. Error on total polarization charges = 0.00602 SCF Done: E(RPW6B95D3) = -1756.79213802 A.U. after 5 cycles NFock= 5 Conv=0.88D-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 -0.000000554 -0.000000076 -0.000000214 2 9 -0.000000987 0.000001138 0.000000402 3 9 0.000000433 -0.000000135 0.000000004 4 8 -0.000000840 -0.000000051 -0.000000220 5 1 -0.000000890 0.000000239 -0.000000087 6 7 -0.000001327 -0.000000488 -0.000000512 7 7 -0.000000519 -0.000000532 -0.000000394 8 7 -0.000000695 -0.000000563 -0.000000426 9 7 0.000000346 -0.000000060 0.000000047 10 7 0.000002021 0.000000132 0.000000511 11 6 -0.000000937 -0.000000491 -0.000000454 12 6 -0.000001191 -0.000000535 -0.000000567 13 6 -0.000000370 -0.000000596 -0.000000413 14 6 -0.000000354 -0.000000235 -0.000000100 15 6 -0.000000366 0.000000333 -0.000000014 16 6 -0.000000719 0.000000507 0.000000136 17 6 -0.000000621 0.000000786 0.000000283 18 6 -0.000000169 0.000000848 0.000000397 19 6 0.000000208 0.000000447 0.000000349 20 6 0.000000099 0.000000213 0.000000115 21 6 0.000000007 -0.000000136 -0.000000036 22 6 -0.000000017 -0.000000047 -0.000000108 23 6 -0.000000277 -0.000000044 -0.000000011 24 6 0.000000220 -0.000000021 0.000000005 25 6 0.000000632 0.000000000 0.000000146 26 6 0.000000506 0.000000001 0.000000142 27 6 0.000000901 0.000000053 0.000000206 28 6 0.000001341 0.000000084 0.000000343 29 6 0.000001425 0.000000040 0.000000357 30 6 0.000001073 0.000000068 0.000000277 31 6 0.000001736 0.000000079 0.000000365 32 1 -0.000000912 -0.000000445 -0.000000429 33 1 -0.000001398 -0.000000543 -0.000000588 34 1 -0.000001031 0.000000537 0.000000050 35 1 -0.000000141 0.000001105 0.000000549 36 1 0.000000382 -0.000000154 -0.000000002 37 1 -0.000000432 -0.000000041 -0.000000086 38 1 0.000000177 -0.000000054 0.000000007 39 1 0.000000812 0.000000020 0.000000177 40 1 0.000001803 0.000000101 0.000000442 41 1 0.000001145 0.000000045 0.000000267 42 1 -0.000000023 -0.000000706 -0.000000371 43 1 -0.000000494 -0.000000822 -0.000000546 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002021 RMS 0.000000593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000107 RMS 0.000000021 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= -3.41D-11 DEPred=-8.07D-12 R= 4.22D+00 Trust test= 4.22D+00 RLast= 1.32D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 ITU= 0 0 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 0 0 1 1 0 -1 1 0 Eigenvalues --- 0.00092 0.00349 0.00556 0.00668 0.01095 Eigenvalues --- 0.01190 0.01472 0.01531 0.01615 0.01840 Eigenvalues --- 0.01848 0.01879 0.01959 0.02083 0.02119 Eigenvalues --- 0.02122 0.02138 0.02182 0.02188 0.02218 Eigenvalues --- 0.02226 0.02232 0.02254 0.02259 0.02264 Eigenvalues --- 0.02305 0.02362 0.02427 0.02507 0.02530 Eigenvalues --- 0.02608 0.03422 0.04294 0.05295 0.05428 Eigenvalues --- 0.05608 0.06212 0.06384 0.07180 0.07474 Eigenvalues --- 0.08123 0.08161 0.09307 0.12723 0.13096 Eigenvalues --- 0.15508 0.15721 0.15840 0.15924 0.15978 Eigenvalues --- 0.16001 0.16004 0.16012 0.16037 0.16123 Eigenvalues --- 0.16216 0.16521 0.19812 0.21600 0.22058 Eigenvalues --- 0.22862 0.23065 0.23309 0.23558 0.23700 Eigenvalues --- 0.23927 0.24307 0.24793 0.24908 0.24930 Eigenvalues --- 0.25122 0.25693 0.25864 0.26246 0.26537 Eigenvalues --- 0.27575 0.30801 0.32849 0.34238 0.34696 Eigenvalues --- 0.34912 0.35413 0.35515 0.35797 0.35863 Eigenvalues --- 0.35884 0.35928 0.35976 0.36060 0.36259 Eigenvalues --- 0.36412 0.36513 0.37037 0.38590 0.39880 Eigenvalues --- 0.40531 0.41164 0.41693 0.42392 0.42995 Eigenvalues --- 0.43846 0.44780 0.45061 0.46124 0.46277 Eigenvalues --- 0.46871 0.47262 0.47505 0.47608 0.49568 Eigenvalues --- 0.49866 0.51409 0.52303 0.52661 0.53759 Eigenvalues --- 0.53967 0.54453 0.54568 0.55970 0.57011 Eigenvalues --- 0.60954 0.67582 1.28717 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 52 51 50 49 48 47 46 45 44 43 RFO step: Lambda=-9.72201616D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.22529776D-04 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 3.34424 0.00000 0.00000 0.00000 0.00000 3.34424 R2 3.19374 0.00000 0.00000 0.00000 0.00000 3.19374 R3 2.53761 -0.00000 0.00000 -0.00000 -0.00000 2.53761 R4 2.57882 -0.00000 0.00000 -0.00000 -0.00000 2.57882 R5 1.82276 -0.00000 0.00000 0.00000 0.00000 1.82276 R6 2.66387 -0.00000 0.00000 -0.00000 -0.00000 2.66387 R7 2.56532 0.00000 0.00000 -0.00000 -0.00000 2.56532 R8 2.48643 -0.00000 0.00000 -0.00000 -0.00000 2.48643 R9 2.55376 -0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48837 0.00000 0.00000 0.00000 0.00000 2.48837 R11 2.54294 0.00000 0.00000 0.00000 0.00000 2.54294 R12 2.71707 -0.00000 0.00000 -0.00000 -0.00000 2.71707 R13 2.52435 0.00000 0.00000 0.00000 0.00000 2.52435 R14 2.53347 0.00000 0.00000 -0.00000 -0.00000 2.53347 R15 2.18966 0.00000 0.00000 -0.00000 -0.00000 2.18966 R16 2.03527 -0.00000 0.00000 0.00000 0.00000 2.03527 R17 2.03345 -0.00000 0.00000 0.00000 0.00000 2.03345 R18 2.91675 -0.00000 0.00000 0.00000 0.00000 2.91675 R19 2.04768 -0.00000 0.00000 0.00000 0.00000 2.04768 R20 2.05702 -0.00000 0.00000 0.00000 0.00000 2.05702 R21 2.95420 0.00000 0.00000 0.00000 0.00000 2.95420 R22 2.77511 -0.00000 0.00000 -0.00000 -0.00000 2.77511 R23 2.63483 0.00000 0.00000 -0.00000 -0.00000 2.63483 R24 2.62753 -0.00000 0.00000 -0.00000 -0.00000 2.62753 R25 2.61390 -0.00000 0.00000 0.00000 0.00000 2.61390 R26 2.03921 -0.00000 0.00000 -0.00000 -0.00000 2.03921 R27 2.63618 0.00000 0.00000 -0.00000 -0.00000 2.63618 R28 2.59433 -0.00000 0.00000 -0.00000 -0.00000 2.59433 R29 2.04946 0.00000 0.00000 0.00000 0.00000 2.04946 R30 2.57046 -0.00000 0.00000 -0.00000 -0.00000 2.57046 R31 2.61316 -0.00000 0.00000 -0.00000 -0.00000 2.61316 R32 2.04186 -0.00000 0.00000 -0.00000 -0.00000 2.04186 R33 2.63261 0.00000 0.00000 -0.00000 -0.00000 2.63261 R34 2.03518 0.00000 0.00000 0.00000 0.00000 2.03518 R35 2.77465 0.00000 0.00000 -0.00000 -0.00000 2.77465 R36 2.64018 0.00000 0.00000 -0.00000 -0.00000 2.64018 R37 2.64122 -0.00000 0.00000 -0.00000 -0.00000 2.64122 R38 2.61167 -0.00000 0.00000 0.00000 0.00000 2.61167 R39 2.04217 0.00000 0.00000 0.00000 0.00000 2.04217 R40 2.64088 -0.00000 0.00000 -0.00000 -0.00000 2.64088 R41 2.04100 -0.00000 0.00000 0.00000 0.00000 2.04100 R42 2.64127 -0.00000 0.00000 0.00000 0.00000 2.64127 R43 2.69881 -0.00000 0.00000 -0.00000 -0.00000 2.69881 R44 2.61109 -0.00000 0.00000 0.00000 0.00000 2.61109 R45 2.04124 -0.00000 0.00000 0.00000 0.00000 2.04124 R46 2.04053 0.00000 0.00000 0.00000 0.00000 2.04053 A1 1.55286 0.00000 0.00000 0.00000 0.00000 1.55286 A2 1.89948 -0.00000 0.00000 -0.00000 -0.00000 1.89948 A3 1.78828 -0.00000 0.00000 0.00000 0.00000 1.78828 A4 1.78391 -0.00000 0.00000 -0.00000 -0.00000 1.78391 A5 1.91521 0.00000 0.00000 -0.00000 -0.00000 1.91521 A6 2.10281 0.00000 0.00000 -0.00000 -0.00000 2.10281 A7 2.25650 -0.00000 0.00000 0.00000 0.00000 2.25650 A8 1.95894 0.00000 0.00000 -0.00000 -0.00000 1.95894 A9 2.01197 0.00000 0.00000 0.00000 0.00000 2.01197 A10 2.15007 0.00000 0.00000 0.00000 0.00000 2.15007 A11 2.12112 -0.00000 0.00000 -0.00000 -0.00000 2.12112 A12 1.92524 0.00000 0.00000 0.00000 0.00000 1.92524 A13 2.21875 -0.00000 0.00000 -0.00000 -0.00000 2.21875 A14 2.13919 -0.00000 0.00000 0.00000 0.00000 2.13919 A15 1.93450 -0.00000 0.00000 0.00000 0.00000 1.93450 A16 1.87756 0.00000 0.00000 0.00000 0.00000 1.87756 A17 1.91910 0.00000 0.00000 -0.00000 -0.00000 1.91910 A18 1.92570 0.00000 0.00000 -0.00000 -0.00000 1.92570 A19 1.88581 -0.00000 0.00000 0.00000 0.00000 1.88581 A20 1.92151 -0.00000 0.00000 0.00000 0.00000 1.92151 A21 1.83263 -0.00000 0.00000 0.00000 0.00000 1.83263 A22 1.94308 0.00000 0.00000 -0.00000 -0.00000 1.94308 A23 1.95931 0.00000 0.00000 0.00000 0.00000 1.95931 A24 1.91532 -0.00000 0.00000 -0.00000 -0.00000 1.91532 A25 1.97051 0.00000 0.00000 -0.00000 -0.00000 1.97051 A26 1.84494 -0.00000 0.00000 0.00000 0.00000 1.84495 A27 2.09276 -0.00000 0.00000 -0.00000 -0.00000 2.09276 A28 2.11351 -0.00000 0.00000 0.00000 0.00000 2.11351 A29 2.07288 0.00000 0.00000 0.00000 0.00000 2.07288 A30 2.07531 -0.00000 0.00000 -0.00000 -0.00000 2.07531 A31 2.13493 0.00000 0.00000 -0.00000 -0.00000 2.13493 A32 2.07045 -0.00000 0.00000 0.00000 0.00000 2.07045 A33 2.06678 0.00000 0.00000 0.00000 0.00000 2.06678 A34 2.08972 -0.00000 0.00000 -0.00000 -0.00000 2.08972 A35 2.12474 -0.00000 0.00000 0.00000 0.00000 2.12474 A36 2.05626 -0.00000 0.00000 -0.00000 -0.00000 2.05626 A37 2.07205 0.00000 0.00000 0.00000 0.00000 2.07205 A38 2.15264 0.00000 0.00000 -0.00000 -0.00000 2.15264 A39 2.11738 0.00000 0.00000 0.00000 0.00000 2.11738 A40 2.05698 0.00000 0.00000 0.00000 0.00000 2.05698 A41 2.11133 -0.00000 0.00000 0.00000 0.00000 2.11133 A42 2.11337 -0.00000 0.00000 -0.00000 -0.00000 2.11337 A43 2.22921 0.00000 0.00000 0.00000 0.00000 2.22921 A44 2.04357 -0.00000 0.00000 -0.00000 -0.00000 2.04357 A45 2.01020 0.00000 0.00000 0.00000 0.00000 2.01020 A46 1.96628 -0.00000 0.00000 0.00000 0.00000 1.96628 A47 2.19193 0.00000 0.00000 -0.00000 -0.00000 2.19193 A48 2.12377 0.00000 0.00000 -0.00000 -0.00000 2.12377 A49 1.94758 -0.00000 0.00000 -0.00000 -0.00000 1.94757 A50 2.10236 0.00000 0.00000 0.00000 0.00000 2.10236 A51 2.23321 0.00000 0.00000 -0.00000 -0.00000 2.23321 A52 1.99908 0.00000 0.00000 0.00000 0.00000 1.99908 A53 2.09328 0.00000 0.00000 0.00000 0.00000 2.09328 A54 2.19076 -0.00000 0.00000 -0.00000 -0.00000 2.19076 A55 2.12246 0.00000 0.00000 -0.00000 -0.00000 2.12246 A56 2.08037 0.00000 0.00000 0.00000 0.00000 2.08037 A57 2.08036 -0.00000 0.00000 0.00000 0.00000 2.08036 A58 2.10554 -0.00000 0.00000 -0.00000 -0.00000 2.10554 A59 2.10442 -0.00000 0.00000 -0.00000 -0.00000 2.10441 A60 2.07321 0.00000 0.00000 0.00000 0.00000 2.07321 A61 2.08986 0.00000 0.00000 -0.00000 -0.00000 2.08986 A62 2.10170 -0.00000 0.00000 0.00000 0.00000 2.10170 A63 2.09162 -0.00000 0.00000 -0.00000 -0.00000 2.09162 A64 2.09527 0.00000 0.00000 0.00000 0.00000 2.09527 A65 2.09238 -0.00000 0.00000 -0.00000 -0.00000 2.09238 A66 2.09554 0.00000 0.00000 -0.00000 -0.00000 2.09554 A67 2.09022 0.00000 0.00000 0.00000 0.00000 2.09022 A68 2.09117 -0.00000 0.00000 -0.00000 -0.00000 2.09117 A69 2.10179 -0.00000 0.00000 0.00000 0.00000 2.10179 A70 2.10512 -0.00000 0.00000 -0.00000 -0.00000 2.10512 A71 2.07568 -0.00000 0.00000 0.00000 0.00000 2.07568 A72 2.10239 0.00000 0.00000 0.00000 0.00000 2.10239 A73 3.14039 -0.00000 0.00000 -0.00000 -0.00000 3.14039 A74 3.14133 -0.00000 0.00000 -0.00000 -0.00000 3.14133 D1 -0.00331 -0.00000 0.00000 -0.00000 -0.00000 -0.00331 D2 3.08612 -0.00000 0.00000 -0.00000 -0.00000 3.08612 D3 -0.00231 0.00000 0.00000 -0.00000 -0.00000 -0.00231 D4 3.13036 0.00000 0.00000 -0.00001 -0.00001 3.13036 D5 -2.86312 0.00000 0.00000 -0.00000 -0.00000 -2.86312 D6 -0.79163 0.00000 0.00000 -0.00000 -0.00000 -0.79163 D7 1.27285 0.00000 0.00000 0.00000 0.00000 1.27285 D8 0.00408 0.00000 0.00000 0.00000 0.00000 0.00409 D9 3.13865 -0.00000 0.00000 -0.00000 -0.00000 3.13865 D10 -0.01312 -0.00000 0.00000 -0.00000 -0.00000 -0.01312 D11 3.13016 -0.00000 0.00000 -0.00000 -0.00000 3.13016 D12 -0.01427 -0.00000 0.00000 0.00000 0.00000 -0.01427 D13 -3.02741 0.00000 0.00000 0.00000 0.00000 -3.02741 D14 0.00631 -0.00000 0.00000 -0.00000 -0.00000 0.00631 D15 -3.12838 0.00000 0.00000 0.00000 0.00000 -3.12838 D16 0.01816 0.00000 0.00000 0.00000 0.00000 0.01816 D17 -3.12503 0.00000 0.00000 -0.00000 -0.00000 -3.12503 D18 3.01664 0.00000 0.00000 -0.00000 -0.00000 3.01664 D19 -0.12655 0.00000 0.00000 -0.00000 -0.00000 -0.12655 D20 1.74106 0.00000 0.00000 0.00000 0.00000 1.74106 D21 -0.36561 0.00000 0.00000 0.00000 0.00000 -0.36561 D22 -2.45820 -0.00000 0.00000 0.00000 0.00000 -2.45820 D23 -1.24411 0.00000 0.00000 0.00000 0.00000 -1.24411 D24 2.93240 0.00000 0.00000 0.00000 0.00000 2.93240 D25 0.83981 -0.00000 0.00000 0.00000 0.00000 0.83981 D26 0.00822 0.00000 0.00000 0.00000 0.00000 0.00822 D27 -3.08352 0.00000 0.00000 0.00000 0.00000 -3.08352 D28 -0.01022 -0.00000 0.00000 -0.00000 -0.00000 -0.01022 D29 -3.14069 -0.00000 0.00000 0.00000 0.00000 -3.14069 D30 1.21083 -0.00000 0.00000 -0.00000 -0.00000 1.21083 D31 -0.87924 -0.00000 0.00000 -0.00000 -0.00000 -0.87924 D32 -2.93236 -0.00000 0.00000 -0.00000 -0.00000 -2.93236 D33 -2.99446 0.00000 0.00000 -0.00000 -0.00000 -2.99446 D34 1.19865 -0.00000 0.00000 -0.00000 -0.00000 1.19865 D35 -0.85447 0.00000 0.00000 -0.00000 -0.00000 -0.85447 D36 -0.89297 0.00000 0.00000 -0.00000 -0.00000 -0.89297 D37 -2.98304 -0.00000 0.00000 -0.00000 -0.00000 -2.98304 D38 1.24702 0.00000 0.00000 -0.00000 -0.00000 1.24702 D39 -0.07081 0.00000 0.00000 0.00000 0.00000 -0.07081 D40 -3.11477 0.00000 0.00000 0.00000 0.00000 -3.11477 D41 1.95042 -0.00000 0.00000 -0.00000 -0.00000 1.95042 D42 -1.09354 -0.00000 0.00000 0.00000 0.00000 -1.09354 D43 -2.20289 0.00000 0.00000 -0.00000 -0.00000 -2.20289 D44 1.03634 0.00000 0.00000 -0.00000 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0.00008 0.09300 D82 -3.04882 0.00000 0.00000 0.00008 0.00008 -3.04874 D83 -3.13844 -0.00000 0.00000 0.00000 0.00000 -3.13844 D84 0.01037 0.00000 0.00000 0.00001 0.00001 0.01038 D85 0.00330 -0.00000 0.00000 0.00000 0.00000 0.00331 D86 -3.13107 0.00000 0.00000 0.00001 0.00001 -3.13106 D87 3.13867 -0.00000 0.00000 -0.00000 -0.00000 3.13867 D88 -0.00176 0.00000 0.00000 -0.00000 -0.00000 -0.00176 D89 -0.00307 -0.00000 0.00000 -0.00000 -0.00000 -0.00307 D90 3.13969 0.00000 0.00000 -0.00000 -0.00000 3.13968 D91 -0.00119 0.00000 0.00000 -0.00000 -0.00000 -0.00119 D92 -3.14033 0.00000 0.00000 0.00000 0.00000 -3.14033 D93 3.13331 0.00000 0.00000 -0.00001 -0.00001 3.13330 D94 -0.00582 -0.00000 0.00000 -0.00000 -0.00000 -0.00583 D95 -0.00119 -0.00000 0.00000 -0.00000 -0.00000 -0.00119 D96 3.14154 -0.00000 0.00000 -0.00000 -0.00000 3.14154 D97 3.13796 -0.00000 0.00000 -0.00000 -0.00000 3.13796 D98 -0.00250 -0.00000 0.00000 -0.00000 -0.00000 -0.00250 D99 0.00142 -0.00000 0.00000 0.00000 0.00000 0.00142 D100 -3.14100 -0.00000 0.00000 0.00000 0.00000 -3.14100 D101 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D102 -0.00054 -0.00000 0.00000 -0.00000 -0.00000 -0.00054 D103 0.00073 0.00000 0.00000 0.00000 0.00000 0.00073 D104 3.14114 -0.00000 0.00000 0.00000 0.00000 3.14114 D105 -3.14003 0.00000 0.00000 0.00000 0.00000 -3.14003 D106 0.00038 -0.00000 0.00000 0.00000 0.00000 0.00038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000276 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-1.157069D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230406 5.330083 7.763595 2 9 0 -0.203575 7.355453 1.467808 3 9 0 3.054947 10.102379 4.835544 4 8 0 2.795730 5.892481 5.092398 5 1 0 1.848569 5.713668 5.056486 6 7 0 4.825370 6.250001 1.486285 7 7 0 4.794785 8.246434 2.543006 8 7 0 4.713261 7.233231 3.433533 9 7 0 1.924305 7.702738 8.770838 10 7 0 -0.168172 9.200032 15.905345 11 6 0 4.864260 7.603928 1.395711 12 6 0 4.719661 6.055142 2.783239 13 6 0 4.478083 7.503258 4.826041 14 6 0 2.992687 7.285279 5.184377 15 6 0 2.086297 8.055945 4.170263 16 6 0 1.291248 7.347105 3.270546 17 6 0 0.557321 8.048050 2.330696 18 6 0 0.529617 9.442661 2.312416 19 6 0 1.357735 10.111266 3.179558 20 6 0 2.141012 9.441478 4.067297 21 6 0 2.641610 7.810410 6.510102 22 6 0 2.259311 7.094468 7.629692 23 6 0 1.765536 5.490817 9.380486 24 6 0 1.654976 6.829082 9.751420 25 6 0 1.266451 7.316553 11.080809 26 6 0 1.070510 6.442321 12.152856 27 6 0 0.701288 6.922709 13.395001 28 6 0 0.523254 8.296109 13.582261 29 6 0 0.719665 9.179041 12.516700 30 6 0 1.088458 8.688654 11.278685 31 6 0 0.141668 8.795875 14.864536 32 1 0 4.952249 8.129944 0.460012 33 1 0 4.647768 5.110984 3.294409 34 1 0 1.281005 6.268634 3.235131 35 1 0 -0.185299 9.941286 1.667074 36 1 0 2.660967 8.883475 6.635187 37 1 0 1.585608 4.618595 9.986063 38 1 0 1.211502 5.378274 12.027283 39 1 0 0.551898 6.243782 14.221589 40 1 0 0.581543 10.239923 12.665820 41 1 0 1.242765 9.360568 10.447607 42 1 0 4.763428 8.531808 5.012638 43 1 0 5.075292 6.832079 5.440658 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.047220 0.000000 3 F 5.659342 5.431870 0.000000 4 O 2.787682 4.926842 4.225684 0.000000 5 H 2.760683 4.448074 4.556857 0.964561 0.000000 6 N 6.854539 5.149044 5.403031 4.153470 4.679245 7 N 6.506588 5.189750 3.424514 4.004587 4.627384 8 N 5.341907 5.296629 3.598284 2.868164 3.626225 9 N 2.595714 7.614639 4.745858 4.191340 4.214090 10 N 9.328332 14.554937 11.564741 11.689500 11.572368 11 C 7.256548 5.074435 4.620424 4.568737 5.105757 12 C 5.614806 5.259222 4.833565 3.010014 3.677965 13 C 4.289983 5.763463 2.963248 2.344325 3.189057 14 C 3.325090 4.902439 2.839298 1.409658 1.948159 15 C 4.512552 3.610743 2.359825 2.456462 2.515585 16 C 5.013769 2.341886 3.626484 2.774625 2.483608 17 C 6.301027 1.342844 4.090558 4.157397 3.814000 18 C 7.037139 2.367988 3.630247 5.046518 4.814036 19 C 6.680918 3.600317 2.371265 4.850251 4.806522 20 C 5.529392 4.075037 1.364650 3.751648 3.867892 21 C 2.809333 5.807477 2.868469 2.389997 2.671748 22 C 1.769695 6.640989 4.181845 2.858387 2.949018 23 C 1.690052 8.364492 6.601938 4.428355 4.330534 24 C 2.555302 8.505851 6.069615 4.887230 4.829496 25 C 3.984870 9.724828 7.068443 6.342534 6.261036 26 C 4.674190 10.799415 8.418853 7.288949 7.175986 27 C 6.048751 11.969293 9.429439 8.624457 8.503461 28 C 6.750449 12.172637 9.283165 9.111495 9.006348 29 C 6.299907 11.236364 8.081229 8.380440 8.302893 30 C 4.993987 9.984993 6.883297 7.000250 6.938593 31 C 8.172999 13.478365 10.524963 10.534155 10.421677 32 H 8.281906 5.310180 5.160962 5.578155 6.049694 33 H 5.085790 5.648862 5.461337 2.696952 3.362092 34 H 4.721146 2.551193 4.517277 2.425969 1.986819 35 H 8.016631 2.593563 4.534792 6.083765 5.787701 36 H 3.753036 6.102644 2.208996 3.368145 3.633176 37 H 2.421022 9.124266 7.665422 5.199532 5.056585 38 H 4.384008 10.835783 8.799805 7.132097 7.007878 39 H 6.734829 12.824409 10.452362 9.407460 9.271541 40 H 7.131416 11.590171 8.212788 9.008862 8.943954 41 H 4.942082 9.313924 5.943866 6.566398 6.536900 42 H 4.922905 6.214559 2.327437 3.293059 4.054656 43 H 3.968047 6.627510 3.891377 2.490086 3.436593 6 7 8 9 10 6 N 0.000000 7 N 2.259058 0.000000 8 N 2.184281 1.351394 0.000000 9 N 7.974418 6.879037 6.040326 0.000000 10 N 15.541796 14.286090 13.536720 7.584295 0.000000 11 C 1.357510 1.316787 2.076760 7.940126 15.440285 12 C 1.315764 2.205701 1.345666 6.810282 14.351687 13 C 3.584025 2.421747 1.437812 4.703509 12.133330 14 C 4.255163 3.338895 2.455308 3.765424 11.340038 15 C 4.238832 3.165464 2.849661 4.616957 12.004320 16 C 4.108191 3.689563 3.427783 5.548014 12.853070 17 C 4.707680 4.247415 4.376301 6.592672 13.642745 18 C 5.415631 4.435740 4.862238 6.832548 13.612990 19 C 5.459032 3.961831 4.427995 6.114281 12.849296 20 C 4.904379 3.285439 3.448837 5.019311 12.063582 21 C 5.695825 4.534769 3.753685 2.374247 9.904368 22 C 6.711127 5.799140 4.863011 1.335828 8.877641 23 C 8.500432 7.970000 6.862313 2.299885 7.750567 24 C 8.871256 7.989275 7.030799 1.340654 6.842226 25 C 10.288748 9.284821 8.388580 2.432669 5.374177 26 C 11.309806 10.462995 9.482709 3.708863 4.818763 27 C 12.620543 11.673677 10.743518 4.846348 3.499141 28 C 13.000285 11.836959 11.030982 5.046268 2.586864 29 C 12.128733 10.814386 10.111326 4.202631 3.503085 30 C 10.761163 9.499711 8.763781 2.821341 4.821474 31 C 14.401255 13.182317 12.410042 6.442507 1.158718 32 H 2.145581 2.092183 3.114969 8.855551 16.307118 33 H 2.144345 3.227579 2.127810 6.642720 14.104939 34 H 3.952383 4.091135 3.570741 5.754524 13.085394 35 H 6.226160 5.333012 5.869397 7.741123 14.257563 36 H 6.175032 4.658857 4.145577 2.549081 9.697425 37 H 9.241416 8.880266 7.717135 3.332180 7.687861 38 H 11.177325 10.536497 9.463388 4.063946 5.616823 39 H 13.433189 12.585785 11.605089 5.807128 3.477492 40 H 12.606013 11.144361 10.552082 4.838512 3.483958 41 H 10.139822 8.737325 8.109694 2.454475 5.639452 42 H 4.200672 2.486263 2.045090 4.782472 11.975736 43 H 4.004791 3.236583 2.078591 4.666569 11.941975 11 12 13 14 15 11 C 0.000000 12 C 2.084437 0.000000 13 C 3.453467 2.515639 0.000000 14 C 4.237725 3.203301 1.543477 0.000000 15 C 3.952156 3.586315 2.540896 1.563297 0.000000 16 C 4.043189 3.696031 3.549629 2.561537 1.394291 17 C 4.429578 4.636976 4.679308 3.828358 2.392036 18 C 4.796917 5.408643 5.066556 4.355362 2.792459 19 C 4.665251 5.283157 4.387390 3.831263 2.395129 20 C 4.234388 4.445842 3.129584 2.573405 1.390430 21 C 5.580305 4.613976 2.510585 1.468524 2.417334 22 C 6.775531 5.533681 3.598682 2.560041 3.594721 23 C 8.821788 7.250447 5.670167 4.725814 5.816287 24 C 8.984306 7.651590 5.716975 4.780739 5.730667 25 C 10.335760 9.075544 7.033602 6.144004 6.998178 26 C 11.465515 10.062601 8.149807 7.277709 8.207155 27 C 12.719172 11.380223 9.382339 8.532075 9.396715 28 C 12.955132 11.800451 9.640574 8.811602 9.543924 29 C 11.972262 10.977203 8.722396 7.906702 8.531825 30 C 10.635153 9.606957 7.384533 6.537288 7.205947 31 C 14.322460 13.207096 11.011209 10.203709 10.894795 32 H 1.077018 3.123504 4.436190 5.183914 4.688829 33 H 3.141129 1.076057 2.845640 3.322474 4.000131 34 H 4.243370 3.474786 3.778439 2.786214 2.171969 35 H 5.570900 6.356616 6.137604 5.433727 3.870479 36 H 5.826135 5.203383 2.912030 2.183832 2.662875 37 H 9.667260 7.985401 6.581300 5.669855 6.774186 38 H 11.459777 9.910484 8.188039 7.323568 8.346733 39 H 13.599617 12.175454 10.260483 9.418777 10.327994 40 H 12.341211 11.502253 9.172486 8.397353 8.899918 41 H 9.906454 9.041968 6.746769 5.922047 6.466733 42 H 3.735410 3.332568 1.083584 2.172291 2.846589 43 H 4.123334 2.791413 1.088527 2.146697 3.470712 16 17 18 19 20 16 C 0.000000 17 C 1.383217 0.000000 18 C 2.426819 1.395005 0.000000 19 C 2.766457 2.370251 1.372861 0.000000 20 C 2.396520 2.732307 2.382478 1.360228 0.000000 21 C 3.540177 4.676341 4.974467 4.246739 2.979644 22 C 4.472486 5.646720 6.064592 5.451385 4.267682 23 C 6.403290 7.595970 8.191592 7.743795 6.631642 24 C 6.511711 7.599860 7.964672 7.351901 6.274559 25 C 7.810363 8.809224 9.052513 8.381440 7.380346 26 C 8.931002 9.965769 10.301887 9.698647 8.690062 27 C 10.150505 11.122318 11.366764 10.721618 9.768473 28 C 10.383733 11.254351 11.328020 10.592799 9.719236 29 C 9.443203 10.249887 10.209459 9.405233 8.572136 30 C 8.122264 8.986600 9.015255 8.227527 7.326577 31 C 11.740574 12.563008 12.574759 11.821497 10.999752 32 H 4.681331 4.777191 4.971348 4.923626 4.757697 33 H 4.033241 5.127071 6.056971 5.986679 5.063039 34 H 1.079101 2.123216 3.389754 3.843800 3.391025 35 H 3.388375 2.139210 1.084526 2.167361 3.379733 36 H 3.944284 4.863322 4.851979 3.891948 2.678765 37 H 7.254625 8.451223 9.125327 8.749278 7.655094 38 H 8.975695 10.078664 10.552860 10.035180 8.985265 39 H 11.031288 12.027001 12.331331 11.727457 10.763837 40 H 9.856128 10.565022 10.384186 9.518834 8.775196 41 H 7.454300 8.250865 8.166802 7.307620 6.443737 42 H 4.061334 5.011803 5.103529 4.177752 2.932275 43 H 4.392451 5.618052 6.104441 5.448474 4.159938 21 22 23 24 25 21 C 0.000000 22 C 1.382826 0.000000 23 C 3.793036 2.425034 0.000000 24 C 3.527406 2.222022 1.393115 0.000000 25 C 4.798575 3.597958 2.544307 1.468283 0.000000 26 C 6.015039 4.722029 3.012384 2.501616 1.397126 27 C 7.207960 5.974590 4.393093 3.767488 2.414540 28 C 7.398566 6.315926 5.202677 4.255386 2.787317 29 C 6.453391 5.531619 4.953048 3.747518 2.414460 30 C 5.091461 4.150599 3.779914 2.472142 1.397675 31 C 8.775957 7.728012 6.605692 5.683514 4.215462 32 H 6.484191 7.728417 9.833360 9.944572 11.271559 33 H 4.653198 5.332318 6.744766 7.321315 8.770740 34 H 3.867008 4.577254 6.213305 6.551029 7.915366 35 H 5.998913 7.045090 9.116422 8.856018 9.880041 36 H 1.080505 2.085884 4.455175 3.865676 4.915635 37 H 4.835817 3.483720 1.076972 2.223988 2.929046 38 H 6.196756 4.835497 2.706502 2.735154 2.157721 39 H 8.141759 6.862363 5.047391 4.641311 3.394984 40 H 6.931037 6.170201 5.894851 4.613006 3.395210 41 H 4.456872 3.756224 4.048087 2.657634 2.139977 42 H 2.695352 3.896859 6.108442 5.917584 7.108332 43 H 2.832605 3.576375 5.317491 5.502839 6.822997 26 27 28 29 30 26 C 0.000000 27 C 1.382035 0.000000 28 C 2.404001 1.397495 0.000000 29 C 2.783004 2.421319 1.397700 0.000000 30 C 2.410499 2.783389 2.404165 1.381727 0.000000 31 C 3.708796 2.445702 1.428146 2.448107 3.710288 32 H 12.435376 13.669016 13.850524 12.821042 11.501509 33 H 9.645793 10.994499 11.532413 10.818029 9.445479 34 H 8.921900 10.197394 10.571090 9.743362 8.401925 35 H 11.125261 12.142574 12.049080 10.913953 9.776227 36 H 6.239668 7.306163 7.292232 6.200662 4.906405 37 H 2.878593 4.208541 5.252176 5.286932 4.299233 38 H 1.080668 2.125147 3.377189 3.863582 3.396197 39 H 2.141969 1.080049 2.149792 3.398608 3.863415 40 H 3.863159 3.398522 2.149807 1.080178 2.141855 41 H 3.384334 3.863093 3.387746 2.141900 1.079801 42 H 8.305800 9.452734 9.564155 8.548794 7.265903 43 H 7.825841 9.078088 9.441935 8.634239 7.309190 31 32 33 34 35 31 C 0.000000 32 H 15.201166 0.000000 33 H 12.951880 4.152184 0.000000 34 H 11.955254 4.964251 3.560725 0.000000 35 H 13.251108 5.579638 7.024142 4.254083 0.000000 36 H 8.606784 6.629523 5.416629 4.505782 5.822571 37 H 6.582866 10.696237 7.375467 6.956327 10.033579 38 H 4.568867 12.464615 9.388422 8.837393 11.406404 39 H 2.663615 14.570576 11.724447 11.010653 13.108426 40 H 2.667043 13.135328 11.430816 10.256622 11.029490 41 H 4.586999 10.725053 8.990065 7.847377 8.914839 42 H 10.885324 4.574227 3.829847 4.517605 6.137534 43 H 10.816959 5.148439 2.784122 4.424752 7.181985 36 37 38 39 40 36 H 0.000000 37 H 5.529373 0.000000 38 H 6.592578 2.209898 0.000000 39 H 8.304796 4.652899 2.449318 0.000000 40 H 6.521694 6.307818 4.943704 4.288407 0.000000 41 H 4.095541 4.776701 4.284276 4.943136 2.476075 42 H 2.678932 7.081435 8.471493 10.381561 8.886901 43 H 3.385866 6.143135 7.773419 9.895045 9.165705 41 42 43 41 H 0.000000 42 H 6.528460 0.000000 43 H 6.793457 1.780319 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3366381 0.0584630 0.0557306 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.4821450270 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.4468990460 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-47478.chk" B after Tr= -0.000065 0.000037 -0.000021 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2108. Iteration 1 A*A^-1 deviation from orthogonality is 2.54D-15 for 1217 919. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2108. Iteration 1 A^-1*A deviation from orthogonality is 1.82D-15 for 3049 2903. Error on total polarization charges = 0.00602 SCF Done: E(RPW6B95D3) = -1756.79213802 A.U. after 5 cycles NFock= 5 Conv=0.74D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000581 -0.000000104 -0.000000144 2 9 -0.000000981 0.000001113 0.000000383 3 9 0.000000491 -0.000000128 0.000000066 4 8 -0.000000918 -0.000000109 -0.000000199 5 1 -0.000000852 0.000000214 -0.000000075 6 7 -0.000001371 -0.000000477 -0.000000536 7 7 -0.000000553 -0.000000548 -0.000000416 8 7 -0.000000701 -0.000000566 -0.000000454 9 7 0.000000346 -0.000000035 0.000000000 10 7 0.000002022 0.000000135 0.000000512 11 6 -0.000000878 -0.000000464 -0.000000465 12 6 -0.000001159 -0.000000552 -0.000000542 13 6 -0.000000412 -0.000000591 -0.000000387 14 6 -0.000000300 -0.000000075 -0.000000219 15 6 -0.000000319 0.000000117 0.000000098 16 6 -0.000000659 0.000000538 0.000000157 17 6 -0.000000634 0.000000807 0.000000286 18 6 -0.000000187 0.000000874 0.000000419 19 6 0.000000142 0.000000548 0.000000256 20 6 0.000000064 0.000000171 0.000000104 21 6 -0.000000019 -0.000000095 -0.000000110 22 6 -0.000000083 -0.000000078 0.000000024 23 6 -0.000000223 -0.000000040 -0.000000081 24 6 0.000000253 -0.000000073 0.000000036 25 6 0.000000597 -0.000000009 0.000000135 26 6 0.000000519 -0.000000041 0.000000093 27 6 0.000000858 -0.000000017 0.000000203 28 6 0.000001337 0.000000083 0.000000352 29 6 0.000001471 0.000000113 0.000000342 30 6 0.000001099 0.000000066 0.000000249 31 6 0.000001728 0.000000092 0.000000407 32 1 -0.000000917 -0.000000451 -0.000000423 33 1 -0.000001387 -0.000000526 -0.000000586 34 1 -0.000001043 0.000000535 0.000000057 35 1 -0.000000125 0.000001083 0.000000575 36 1 0.000000371 -0.000000134 0.000000003 37 1 -0.000000414 -0.000000002 -0.000000129 38 1 0.000000136 -0.000000021 0.000000017 39 1 0.000000796 0.000000015 0.000000169 40 1 0.000001821 0.000000111 0.000000444 41 1 0.000001170 0.000000051 0.000000288 42 1 -0.000000014 -0.000000716 -0.000000376 43 1 -0.000000490 -0.000000815 -0.000000535 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002022 RMS 0.000000594 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000101 RMS 0.000000023 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= 3.50D-11 DEPred=-1.16D-11 R=-3.03D+00 Trust test=-3.03D+00 RLast= 1.52D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 ITU= -1 0 0 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 0 0 1 1 0 -1 1 0 Eigenvalues --- 0.00081 0.00374 0.00552 0.00673 0.01103 Eigenvalues --- 0.01195 0.01474 0.01527 0.01615 0.01838 Eigenvalues --- 0.01840 0.01880 0.01957 0.02082 0.02116 Eigenvalues --- 0.02121 0.02123 0.02182 0.02188 0.02217 Eigenvalues --- 0.02226 0.02231 0.02254 0.02258 0.02263 Eigenvalues --- 0.02305 0.02364 0.02428 0.02507 0.02531 Eigenvalues --- 0.02606 0.03420 0.04296 0.05309 0.05429 Eigenvalues --- 0.05609 0.06228 0.06387 0.07208 0.07483 Eigenvalues --- 0.08124 0.08166 0.09309 0.12722 0.13095 Eigenvalues --- 0.15513 0.15729 0.15846 0.15923 0.15979 Eigenvalues --- 0.16001 0.16004 0.16012 0.16039 0.16123 Eigenvalues --- 0.16218 0.16517 0.19817 0.21659 0.22059 Eigenvalues --- 0.22865 0.23065 0.23302 0.23554 0.23693 Eigenvalues --- 0.23926 0.24300 0.24793 0.24910 0.24932 Eigenvalues --- 0.25120 0.25699 0.25863 0.26248 0.26527 Eigenvalues --- 0.27576 0.30847 0.32851 0.34212 0.34693 Eigenvalues --- 0.34910 0.35415 0.35517 0.35798 0.35865 Eigenvalues --- 0.35884 0.35930 0.35976 0.36061 0.36259 Eigenvalues --- 0.36416 0.36513 0.37039 0.38613 0.39870 Eigenvalues --- 0.40581 0.41160 0.41694 0.42388 0.42995 Eigenvalues --- 0.43842 0.44784 0.45069 0.46124 0.46277 Eigenvalues --- 0.46865 0.47261 0.47510 0.47609 0.49571 Eigenvalues --- 0.49852 0.51407 0.52305 0.52657 0.53795 Eigenvalues --- 0.53968 0.54460 0.54566 0.55964 0.57016 Eigenvalues --- 0.60960 0.67533 1.28718 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 53 52 51 50 49 48 47 46 45 44 RFO step: Lambda=-1.35178219D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.45226 0.54774 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002537 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34424 0.00000 -0.00000 0.00000 -0.00000 3.34424 R2 3.19374 -0.00000 -0.00000 0.00000 -0.00000 3.19374 R3 2.53761 -0.00000 0.00000 -0.00000 -0.00000 2.53761 R4 2.57882 0.00000 0.00000 0.00000 0.00000 2.57882 R5 1.82276 -0.00000 -0.00000 -0.00000 -0.00000 1.82276 R6 2.66387 0.00000 0.00000 -0.00000 0.00000 2.66387 R7 2.56532 0.00000 0.00000 0.00000 0.00000 2.56532 R8 2.48643 0.00000 0.00000 -0.00000 -0.00000 2.48643 R9 2.55376 0.00000 -0.00000 0.00000 0.00000 2.55376 R10 2.48837 -0.00000 -0.00000 -0.00000 -0.00000 2.48837 R11 2.54294 0.00000 -0.00000 0.00000 -0.00000 2.54294 R12 2.71707 0.00000 0.00000 -0.00000 0.00000 2.71707 R13 2.52435 -0.00000 -0.00000 -0.00000 -0.00000 2.52435 R14 2.53347 0.00000 0.00000 0.00000 0.00000 2.53347 R15 2.18966 0.00000 0.00000 0.00000 0.00000 2.18966 R16 2.03527 -0.00000 -0.00000 -0.00000 -0.00000 2.03527 R17 2.03345 -0.00000 -0.00000 -0.00000 -0.00000 2.03345 R18 2.91675 -0.00000 -0.00000 -0.00000 -0.00000 2.91675 R19 2.04768 -0.00000 -0.00000 -0.00000 -0.00000 2.04768 R20 2.05702 -0.00000 -0.00000 -0.00000 -0.00000 2.05702 R21 2.95420 -0.00000 -0.00000 0.00000 -0.00000 2.95420 R22 2.77511 -0.00000 0.00000 -0.00000 0.00000 2.77511 R23 2.63483 -0.00000 0.00000 0.00000 0.00000 2.63483 R24 2.62753 0.00000 0.00000 0.00000 0.00000 2.62753 R25 2.61390 0.00000 -0.00000 -0.00000 -0.00000 2.61390 R26 2.03921 -0.00000 0.00000 -0.00000 -0.00000 2.03921 R27 2.63618 0.00000 0.00000 0.00000 0.00000 2.63618 R28 2.59433 -0.00000 0.00000 -0.00000 -0.00000 2.59433 R29 2.04946 -0.00000 -0.00000 -0.00000 -0.00000 2.04946 R30 2.57046 0.00000 0.00000 -0.00000 -0.00000 2.57046 R31 2.61316 0.00000 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0.00000 -0.00000 0.00000 -0.00583 D95 -0.00119 0.00000 0.00000 -0.00000 0.00000 -0.00119 D96 3.14154 0.00000 0.00000 -0.00000 0.00000 3.14154 D97 3.13796 0.00000 0.00000 0.00000 0.00000 3.13796 D98 -0.00250 0.00000 0.00000 -0.00000 0.00000 -0.00250 D99 0.00142 0.00000 -0.00000 -0.00000 -0.00000 0.00142 D100 -3.14100 0.00000 -0.00000 -0.00000 -0.00000 -3.14100 D101 -3.14131 0.00000 0.00000 -0.00000 0.00000 -3.14131 D102 -0.00054 0.00000 0.00000 0.00000 0.00000 -0.00054 D103 0.00073 -0.00000 -0.00000 0.00000 -0.00000 0.00073 D104 3.14114 0.00000 -0.00000 -0.00000 -0.00000 3.14114 D105 -3.14003 -0.00000 -0.00000 0.00000 -0.00000 -3.14003 D106 0.00038 0.00000 -0.00000 -0.00000 -0.00000 0.00038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000155 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.277295D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230420 5.330083 7.763597 2 9 0 -0.203581 7.355434 1.467818 3 9 0 3.054937 10.102380 4.835541 4 8 0 2.795743 5.892481 5.092401 5 1 0 1.848583 5.713662 5.056489 6 7 0 4.825374 6.250010 1.486282 7 7 0 4.794779 8.246444 2.543003 8 7 0 4.713262 7.233240 3.433530 9 7 0 1.924307 7.702738 8.770838 10 7 0 -0.168176 9.200036 15.905341 11 6 0 4.864256 7.603937 1.395708 12 6 0 4.719668 6.055152 2.783236 13 6 0 4.478087 7.503267 4.826039 14 6 0 2.992693 7.285280 5.184378 15 6 0 2.086295 8.055940 4.170265 16 6 0 1.291248 7.347095 3.270551 17 6 0 0.557314 8.048036 2.330703 18 6 0 0.529602 9.442646 2.312422 19 6 0 1.357719 10.111257 3.179560 20 6 0 2.141002 9.441473 4.067298 21 6 0 2.641613 7.810411 6.510102 22 6 0 2.259318 7.094468 7.629692 23 6 0 1.765547 5.490817 9.380487 24 6 0 1.654980 6.829082 9.751420 25 6 0 1.266452 7.316553 11.080808 26 6 0 1.070465 6.442318 12.152845 27 6 0 0.701242 6.922706 13.394988 28 6 0 0.523251 8.296111 13.582259 29 6 0 0.719707 9.179046 12.516709 30 6 0 1.088501 8.688658 11.278694 31 6 0 0.141665 8.795878 14.864533 32 1 0 4.952240 8.129953 0.460008 33 1 0 4.647782 5.110993 3.294407 34 1 0 1.281010 6.268624 3.235137 35 1 0 -0.185320 9.941266 1.667083 36 1 0 2.660966 8.883476 6.635186 37 1 0 1.585626 4.618594 9.986065 38 1 0 1.211420 5.378267 12.027263 39 1 0 0.551817 6.243777 14.221567 40 1 0 0.581619 10.239931 12.665836 41 1 0 1.242842 9.360575 10.447624 42 1 0 4.763426 8.531818 5.012635 43 1 0 5.075300 6.832092 5.440655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.047215 0.000000 3 F 5.659342 5.431870 0.000000 4 O 2.787682 4.926842 4.225684 0.000000 5 H 2.760682 4.448073 4.556858 0.964561 0.000000 6 N 6.854541 5.149047 5.403030 4.153471 4.679245 7 N 6.506589 5.189752 3.424512 4.004587 4.627383 8 N 5.341909 5.296631 3.598283 2.868164 3.626225 9 N 2.595714 7.614633 4.745858 4.191340 4.214089 10 N 9.328333 14.554927 11.564738 11.689500 11.572368 11 C 7.256550 5.074438 4.620422 4.568738 5.105756 12 C 5.614808 5.259225 4.833564 3.010015 3.677965 13 C 4.289986 5.763464 2.963247 2.344325 3.189057 14 C 3.325090 4.902439 2.839298 1.409658 1.948159 15 C 4.512549 3.610743 2.359825 2.456462 2.515585 16 C 5.013766 2.341886 3.626484 2.774625 2.483607 17 C 6.301023 1.342844 4.090558 4.157398 3.813999 18 C 7.037135 2.367988 3.630247 5.046518 4.814036 19 C 6.680914 3.600317 2.371265 4.850251 4.806521 20 C 5.529390 4.075037 1.364651 3.751648 3.867892 21 C 2.809333 5.807475 2.868469 2.389997 2.671749 22 C 1.769695 6.640984 4.181845 2.858387 2.949017 23 C 1.690052 8.364485 6.601937 4.428355 4.330533 24 C 2.555302 8.505843 6.069615 4.887231 4.829494 25 C 3.984870 9.724819 7.068442 6.342534 6.261035 26 C 4.674190 10.799388 8.418855 7.288949 7.175978 27 C 6.048752 11.969267 9.429440 8.624457 8.503455 28 C 6.750450 12.172627 9.283163 9.111495 9.006347 29 C 6.299908 11.236370 8.081224 8.380441 8.302899 30 C 4.993987 9.985002 6.883292 7.000250 6.938599 31 C 8.173000 13.478355 10.524960 10.534155 10.421677 32 H 8.281907 5.310183 5.160960 5.578155 6.049693 33 H 5.085793 5.648864 5.461336 2.696952 3.362092 34 H 4.721143 2.551192 4.517277 2.425970 1.986818 35 H 8.016626 2.593563 4.534792 6.083765 5.787700 36 H 3.753036 6.102642 2.208996 3.368145 3.633177 37 H 2.421021 9.124258 7.665421 5.199531 5.056584 38 H 4.384009 10.835742 8.799811 7.132098 7.007864 39 H 6.734830 12.824373 10.452364 9.407460 9.271531 40 H 7.131417 11.590189 8.212780 9.008862 8.943963 41 H 4.942082 9.313949 5.943858 6.566399 6.536913 42 H 4.922907 6.214561 2.327437 3.293059 4.054656 43 H 3.968051 6.627511 3.891376 2.490086 3.436593 6 7 8 9 10 6 N 0.000000 7 N 2.259058 0.000000 8 N 2.184281 1.351394 0.000000 9 N 7.974419 6.879038 6.040328 0.000000 10 N 15.541797 14.286090 13.536721 7.584294 0.000000 11 C 1.357510 1.316787 2.076760 7.940126 15.440284 12 C 1.315764 2.205701 1.345666 6.810283 14.351688 13 C 3.584025 2.421747 1.437812 4.703511 12.133331 14 C 4.255163 3.338894 2.455308 3.765424 11.340037 15 C 4.238832 3.165464 2.849662 4.616954 12.004316 16 C 4.108194 3.689565 3.427785 5.548009 12.853063 17 C 4.707683 4.247417 4.376303 6.592666 13.642736 18 C 5.415633 4.435742 4.862239 6.832541 13.612980 19 C 5.459033 3.961832 4.427996 6.114276 12.849287 20 C 4.904379 3.285438 3.448837 5.019307 12.063576 21 C 5.695825 4.534769 3.753685 2.374247 9.904368 22 C 6.711128 5.799140 4.863012 1.335828 8.877640 23 C 8.500435 7.970002 6.862315 2.299885 7.750568 24 C 8.871258 7.989276 7.030802 1.340654 6.842227 25 C 10.288750 9.284822 8.388582 2.432668 5.374177 26 C 11.309813 10.463004 9.482720 3.708864 4.818763 27 C 12.620549 11.673685 10.743528 4.846349 3.499141 28 C 13.000286 11.836959 11.030983 5.046268 2.586864 29 C 12.128729 10.814378 10.111320 4.202630 3.503085 30 C 10.761159 9.499703 8.763774 2.821339 4.821474 31 C 14.401256 13.182316 12.410043 6.442506 1.158718 32 H 2.145581 2.092183 3.114969 8.855551 16.307116 33 H 2.144345 3.227579 2.127810 6.642722 14.104942 34 H 3.952386 4.091137 3.570742 5.754520 13.085389 35 H 6.226163 5.333014 5.869399 7.741115 14.257549 36 H 6.175032 4.658856 4.145576 2.549081 9.697424 37 H 9.241418 8.880267 7.717137 3.332180 7.687864 38 H 11.177338 10.536513 9.463408 4.063949 5.616822 39 H 13.433199 12.585797 11.605104 5.807129 3.477492 40 H 12.606005 11.144348 10.552069 4.838510 3.483958 41 H 10.139813 8.737310 8.109679 2.454472 5.639452 42 H 4.200672 2.486263 2.045090 4.782474 11.975737 43 H 4.004790 3.236583 2.078591 4.666573 11.941979 11 12 13 14 15 11 C 0.000000 12 C 2.084437 0.000000 13 C 3.453467 2.515639 0.000000 14 C 4.237725 3.203301 1.543477 0.000000 15 C 3.952157 3.586315 2.540896 1.563297 0.000000 16 C 4.043191 3.696033 3.549630 2.561537 1.394291 17 C 4.429581 4.636978 4.679309 3.828358 2.392036 18 C 4.796920 5.408645 5.066556 4.355362 2.792459 19 C 4.665253 5.283158 4.387390 3.831263 2.395129 20 C 4.234388 4.445842 3.129584 2.573405 1.390431 21 C 5.580305 4.613976 2.510586 1.468524 2.417333 22 C 6.775532 5.533683 3.598684 2.560042 3.594719 23 C 8.821790 7.250450 5.670170 4.725814 5.816283 24 C 8.984307 7.651592 5.716978 4.780739 5.730663 25 C 10.335761 9.075546 7.033605 6.144004 6.998174 26 C 11.465522 10.062611 8.149821 7.277711 8.207147 27 C 12.719178 11.380232 9.382350 8.532076 9.396707 28 C 12.955132 11.800453 9.640576 8.811602 9.543920 29 C 11.972256 10.977199 8.722388 7.906700 8.531826 30 C 10.635148 9.606952 7.384524 6.537286 7.205948 31 C 14.322460 13.207098 11.011211 10.203709 10.894791 32 H 1.077018 3.123504 4.436190 5.183914 4.688830 33 H 3.141129 1.076057 2.845640 3.322474 4.000132 34 H 4.243373 3.474789 3.778440 2.786214 2.171969 35 H 5.570903 6.356618 6.137605 5.433727 3.870479 36 H 5.826135 5.203383 2.912030 2.183831 2.662874 37 H 9.667261 7.985403 6.581302 5.669855 6.774182 38 H 11.459790 9.910500 8.188063 7.323573 8.346722 39 H 13.599627 12.175467 10.260500 9.418779 10.327983 40 H 12.341201 11.502244 9.172471 8.397349 8.899921 41 H 9.906443 9.041957 6.746749 5.922043 6.466740 42 H 3.735410 3.332568 1.083584 2.172291 2.846590 43 H 4.123334 2.791412 1.088527 2.146697 3.470712 16 17 18 19 20 16 C 0.000000 17 C 1.383217 0.000000 18 C 2.426819 1.395005 0.000000 19 C 2.766457 2.370251 1.372861 0.000000 20 C 2.396520 2.732306 2.382478 1.360228 0.000000 21 C 3.540175 4.676339 4.974465 4.246738 2.979642 22 C 4.472482 5.646716 6.064588 5.451382 4.267679 23 C 6.403285 7.595963 8.191585 7.743790 6.631639 24 C 6.511705 7.599853 7.964665 7.351896 6.274556 25 C 7.810357 8.809216 9.052504 8.381433 7.380342 26 C 8.930986 9.965748 10.301865 9.698632 8.690055 27 C 10.150490 11.122297 11.366742 10.721603 9.768465 28 C 10.383726 11.254342 11.328010 10.592791 9.719231 29 C 9.443206 10.249892 10.209461 9.405234 8.572135 30 C 8.122269 8.986607 9.015260 8.227529 7.326577 31 C 11.740568 12.562999 12.574749 11.821489 10.999747 32 H 4.681333 4.777194 4.971350 4.923627 4.757697 33 H 4.033242 5.127073 6.056973 5.986680 5.063039 34 H 1.079101 2.123215 3.389754 3.843800 3.391025 35 H 3.388375 2.139210 1.084526 2.167361 3.379733 36 H 3.944283 4.863321 4.851977 3.891947 2.678764 37 H 7.254620 8.451217 9.125320 8.749274 7.655091 38 H 8.975671 10.078631 10.552829 10.035160 8.985256 39 H 11.031266 12.026971 12.331302 11.727438 10.763827 40 H 9.856139 10.565036 10.384198 9.518840 8.775197 41 H 7.454316 8.250886 8.166821 7.307631 6.443741 42 H 4.061336 5.011804 5.103531 4.177754 2.932276 43 H 4.392451 5.618053 6.104441 5.448474 4.159938 21 22 23 24 25 21 C 0.000000 22 C 1.382826 0.000000 23 C 3.793036 2.425034 0.000000 24 C 3.527406 2.222022 1.393115 0.000000 25 C 4.798575 3.597958 2.544308 1.468283 0.000000 26 C 6.015042 4.722031 3.012384 2.501616 1.397126 27 C 7.207962 5.974591 4.393093 3.767489 2.414540 28 C 7.398565 6.315926 5.202678 4.255386 2.787317 29 C 6.453388 5.531618 4.953050 3.747518 2.414461 30 C 5.091458 4.150598 3.779916 2.472142 1.397675 31 C 8.775956 7.728012 6.605693 5.683514 4.215462 32 H 6.484191 7.728417 9.833361 9.944572 11.271559 33 H 4.653199 5.332320 6.744770 7.321319 8.770743 34 H 3.867007 4.577251 6.213300 6.551024 7.915361 35 H 5.998910 7.045085 9.116413 8.856009 9.880029 36 H 1.080505 2.085884 4.455175 3.865676 4.915635 37 H 4.835817 3.483720 1.076972 2.223989 2.929048 38 H 6.196761 4.835501 2.706501 2.735155 2.157721 39 H 8.141762 6.862365 5.047390 4.641311 3.394984 40 H 6.931033 6.170199 5.894853 4.613006 3.395210 41 H 4.456866 3.756222 4.048090 2.657633 2.139977 42 H 2.695353 3.896861 6.108445 5.917587 7.108335 43 H 2.832606 3.576379 5.317496 5.502844 6.823002 26 27 28 29 30 26 C 0.000000 27 C 1.382035 0.000000 28 C 2.404001 1.397495 0.000000 29 C 2.783004 2.421319 1.397700 0.000000 30 C 2.410499 2.783389 2.404165 1.381727 0.000000 31 C 3.708796 2.445702 1.428146 2.448107 3.710288 32 H 12.435381 13.669021 13.850524 12.821036 11.501504 33 H 9.645804 10.994508 11.532416 10.818026 9.445475 34 H 8.921884 10.197379 10.571085 9.743367 8.401931 35 H 11.125234 12.142547 12.049067 10.913956 9.776232 36 H 6.239671 7.306165 7.292231 6.200658 4.906400 37 H 2.878592 4.208542 5.252179 5.286937 4.299237 38 H 1.080668 2.125146 3.377189 3.863581 3.396197 39 H 2.141969 1.080049 2.149792 3.398608 3.863415 40 H 3.863159 3.398522 2.149807 1.080178 2.141855 41 H 3.384334 3.863093 3.387746 2.141900 1.079801 42 H 8.305815 9.452747 9.564157 8.548783 7.265891 43 H 7.825862 9.078106 9.441939 8.634230 7.309179 31 32 33 34 35 31 C 0.000000 32 H 15.201165 0.000000 33 H 12.951883 4.152184 0.000000 34 H 11.955249 4.964254 3.560727 0.000000 35 H 13.251095 5.579642 7.024144 4.254083 0.000000 36 H 8.606782 6.629522 5.416629 4.505782 5.822569 37 H 6.582870 10.696237 7.375469 6.956322 10.033571 38 H 4.568866 12.464626 9.388440 8.837368 11.406366 39 H 2.663615 14.570583 11.724460 11.010631 13.108389 40 H 2.667043 13.135318 11.430808 10.256633 11.029505 41 H 4.586999 10.725043 8.990055 7.847394 8.914861 42 H 10.885325 4.574227 3.829846 4.517607 6.137535 43 H 10.816963 5.148439 2.784121 4.424753 7.181986 36 37 38 39 40 36 H 0.000000 37 H 5.529373 0.000000 38 H 6.592584 2.209892 0.000000 39 H 8.304800 4.652898 2.449317 0.000000 40 H 6.521687 6.307823 4.943704 4.288407 0.000000 41 H 4.095532 4.776706 4.284276 4.943136 2.476075 42 H 2.678932 7.081437 8.471520 10.381581 8.886881 43 H 3.385866 6.143139 7.773454 9.895072 9.165685 41 42 43 41 H 0.000000 42 H 6.528435 0.000000 43 H 6.793431 1.780319 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3366377 0.0584630 0.0557307 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.4822374633 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.4469914837 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-47478.chk" B after Tr= 0.000036 -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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2932. Iteration 1 A*A^-1 deviation from orthogonality is 1.93D-15 for 2686 2459. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1925. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 1998 1899. Error on total polarization charges = 0.00602 SCF Done: E(RPW6B95D3) = -1756.79213802 A.U. after 5 cycles NFock= 5 Conv=0.91D-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 -0.000000577 -0.000000075 -0.000000149 2 9 -0.000000994 0.000001115 0.000000374 3 9 0.000000417 -0.000000164 -0.000000000 4 8 -0.000000854 -0.000000092 -0.000000224 5 1 -0.000000894 0.000000235 -0.000000074 6 7 -0.000001334 -0.000000483 -0.000000535 7 7 -0.000000523 -0.000000525 -0.000000393 8 7 -0.000000700 -0.000000582 -0.000000455 9 7 0.000000342 -0.000000092 0.000000085 10 7 0.000002023 0.000000130 0.000000506 11 6 -0.000000925 -0.000000487 -0.000000456 12 6 -0.000001185 -0.000000534 -0.000000535 13 6 -0.000000360 -0.000000590 -0.000000396 14 6 -0.000000409 -0.000000177 -0.000000130 15 6 -0.000000295 0.000000243 0.000000051 16 6 -0.000000696 0.000000516 0.000000117 17 6 -0.000000645 0.000000767 0.000000296 18 6 -0.000000216 0.000000784 0.000000361 19 6 0.000000221 0.000000626 0.000000360 20 6 0.000000163 0.000000189 0.000000166 21 6 -0.000000005 -0.000000124 -0.000000031 22 6 -0.000000028 -0.000000074 -0.000000074 23 6 -0.000000253 -0.000000007 -0.000000084 24 6 0.000000241 -0.000000018 0.000000027 25 6 0.000000620 -0.000000004 0.000000116 26 6 0.000000527 0.000000004 0.000000091 27 6 0.000000888 0.000000017 0.000000196 28 6 0.000001351 0.000000064 0.000000309 29 6 0.000001445 0.000000076 0.000000336 30 6 0.000001077 0.000000027 0.000000260 31 6 0.000001718 0.000000106 0.000000431 32 1 -0.000000913 -0.000000445 -0.000000435 33 1 -0.000001395 -0.000000539 -0.000000588 34 1 -0.000001037 0.000000522 0.000000059 35 1 -0.000000154 0.000001120 0.000000532 36 1 0.000000365 -0.000000146 -0.000000001 37 1 -0.000000421 -0.000000010 -0.000000117 38 1 0.000000164 -0.000000037 0.000000014 39 1 0.000000809 0.000000017 0.000000181 40 1 0.000001804 0.000000109 0.000000446 41 1 0.000001151 0.000000049 0.000000281 42 1 -0.000000021 -0.000000690 -0.000000374 43 1 -0.000000493 -0.000000821 -0.000000543 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002023 RMS 0.000000593 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 0.000000016 Search for a local minimum. Step number 54 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 54 DE= -1.50D-11 DEPred=-1.28D-11 R= 1.17D+00 Trust test= 1.17D+00 RLast= 8.36D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 ITU= -1 -1 0 0 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 0 0 1 1 0 -1 1 0 Eigenvalues --- 0.00089 0.00352 0.00558 0.00669 0.01093 Eigenvalues --- 0.01189 0.01470 0.01532 0.01616 0.01840 Eigenvalues --- 0.01850 0.01880 0.01959 0.02084 0.02119 Eigenvalues --- 0.02122 0.02138 0.02182 0.02188 0.02218 Eigenvalues --- 0.02226 0.02231 0.02254 0.02259 0.02266 Eigenvalues --- 0.02305 0.02362 0.02428 0.02507 0.02530 Eigenvalues --- 0.02606 0.03422 0.04297 0.05299 0.05431 Eigenvalues --- 0.05609 0.06223 0.06388 0.07180 0.07475 Eigenvalues --- 0.08123 0.08160 0.09306 0.12722 0.13096 Eigenvalues --- 0.15508 0.15719 0.15841 0.15921 0.15977 Eigenvalues --- 0.16001 0.16004 0.16012 0.16036 0.16122 Eigenvalues --- 0.16214 0.16532 0.19807 0.21585 0.22059 Eigenvalues --- 0.22861 0.23066 0.23311 0.23556 0.23698 Eigenvalues --- 0.23927 0.24314 0.24793 0.24908 0.24930 Eigenvalues --- 0.25125 0.25716 0.25864 0.26247 0.26548 Eigenvalues --- 0.27577 0.30842 0.32856 0.34254 0.34679 Eigenvalues --- 0.34913 0.35412 0.35515 0.35797 0.35863 Eigenvalues --- 0.35884 0.35929 0.35976 0.36058 0.36259 Eigenvalues --- 0.36417 0.36516 0.37040 0.38579 0.39885 Eigenvalues --- 0.40525 0.41157 0.41706 0.42381 0.42996 Eigenvalues --- 0.43841 0.44807 0.45062 0.46131 0.46286 Eigenvalues --- 0.46864 0.47262 0.47503 0.47629 0.49590 Eigenvalues --- 0.49842 0.51394 0.52304 0.52660 0.53754 Eigenvalues --- 0.53954 0.54465 0.54562 0.55971 0.57014 Eigenvalues --- 0.60949 0.67585 1.28716 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 54 53 52 51 50 49 48 47 46 45 RFO step: Lambda=-3.10956400D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.93541440D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002304 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34424 -0.00000 0.00000 0.00000 0.00000 3.34424 R2 3.19374 -0.00000 0.00000 -0.00000 -0.00000 3.19374 R3 2.53761 0.00000 0.00000 0.00000 0.00000 2.53761 R4 2.57882 -0.00000 0.00000 0.00000 0.00000 2.57882 R5 1.82276 -0.00000 0.00000 0.00000 0.00000 1.82276 R6 2.66387 0.00000 0.00000 -0.00000 -0.00000 2.66387 R7 2.56532 0.00000 0.00000 -0.00000 -0.00000 2.56532 R8 2.48643 -0.00000 0.00000 -0.00000 -0.00000 2.48643 R9 2.55376 0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48837 0.00000 0.00000 0.00000 0.00000 2.48837 R11 2.54294 0.00000 0.00000 0.00000 0.00000 2.54294 R12 2.71707 0.00000 0.00000 -0.00000 -0.00000 2.71707 R13 2.52435 -0.00000 0.00000 0.00000 0.00000 2.52435 R14 2.53347 -0.00000 0.00000 -0.00000 -0.00000 2.53347 R15 2.18966 0.00000 0.00000 -0.00000 -0.00000 2.18966 R16 2.03527 0.00000 0.00000 0.00000 0.00000 2.03527 R17 2.03345 -0.00000 0.00000 -0.00000 -0.00000 2.03345 R18 2.91675 0.00000 0.00000 0.00000 0.00000 2.91675 R19 2.04768 0.00000 0.00000 0.00000 0.00000 2.04768 R20 2.05702 -0.00000 0.00000 0.00000 0.00000 2.05702 R21 2.95420 0.00000 0.00000 -0.00000 -0.00000 2.95420 R22 2.77511 -0.00000 0.00000 0.00000 0.00000 2.77511 R23 2.63483 0.00000 0.00000 -0.00000 -0.00000 2.63483 R24 2.62753 0.00000 0.00000 -0.00000 -0.00000 2.62753 R25 2.61390 0.00000 0.00000 0.00000 0.00000 2.61390 R26 2.03921 0.00000 0.00000 0.00000 0.00000 2.03921 R27 2.63618 0.00000 0.00000 -0.00000 -0.00000 2.63618 R28 2.59433 0.00000 0.00000 0.00000 0.00000 2.59433 R29 2.04946 0.00000 0.00000 0.00000 0.00000 2.04946 R30 2.57046 0.00000 0.00000 0.00000 0.00000 2.57046 R31 2.61316 -0.00000 0.00000 -0.00000 -0.00000 2.61316 R32 2.04186 -0.00000 0.00000 -0.00000 -0.00000 2.04186 R33 2.63261 -0.00000 0.00000 -0.00000 -0.00000 2.63261 R34 2.03518 -0.00000 0.00000 -0.00000 -0.00000 2.03518 R35 2.77465 -0.00000 0.00000 -0.00000 -0.00000 2.77465 R36 2.64018 -0.00000 0.00000 -0.00000 -0.00000 2.64018 R37 2.64122 -0.00000 0.00000 -0.00000 -0.00000 2.64122 R38 2.61167 -0.00000 0.00000 0.00000 0.00000 2.61167 R39 2.04217 -0.00000 0.00000 0.00000 0.00000 2.04217 R40 2.64088 -0.00000 0.00000 -0.00000 -0.00000 2.64088 R41 2.04100 -0.00000 0.00000 0.00000 0.00000 2.04100 R42 2.64127 -0.00000 0.00000 0.00000 0.00000 2.64127 R43 2.69881 0.00000 0.00000 0.00000 0.00000 2.69881 R44 2.61109 -0.00000 0.00000 -0.00000 -0.00000 2.61109 R45 2.04124 -0.00000 0.00000 0.00000 0.00000 2.04124 R46 2.04053 -0.00000 0.00000 0.00000 0.00000 2.04053 A1 1.55286 -0.00000 0.00000 -0.00000 -0.00000 1.55286 A2 1.89948 -0.00000 0.00000 -0.00000 -0.00000 1.89948 A3 1.78828 -0.00000 0.00000 -0.00000 -0.00000 1.78828 A4 1.78391 -0.00000 0.00000 -0.00000 -0.00000 1.78391 A5 1.91521 0.00000 0.00000 0.00000 0.00000 1.91521 A6 2.10281 0.00000 0.00000 -0.00000 -0.00000 2.10281 A7 2.25650 -0.00000 0.00000 0.00000 0.00000 2.25650 A8 1.95894 -0.00000 0.00000 -0.00000 -0.00000 1.95894 A9 2.01197 0.00000 0.00000 0.00000 0.00000 2.01197 A10 2.15007 -0.00000 0.00000 -0.00000 -0.00000 2.15007 A11 2.12112 -0.00000 0.00000 -0.00000 -0.00000 2.12112 A12 1.92524 0.00000 0.00000 -0.00000 -0.00000 1.92524 A13 2.21875 -0.00000 0.00000 -0.00000 -0.00000 2.21875 A14 2.13919 -0.00000 0.00000 0.00000 0.00000 2.13919 A15 1.93450 -0.00000 0.00000 0.00000 0.00000 1.93450 A16 1.87756 0.00000 0.00000 -0.00000 -0.00000 1.87756 A17 1.91910 0.00000 0.00000 0.00000 0.00000 1.91910 A18 1.92570 0.00000 0.00000 -0.00000 -0.00000 1.92570 A19 1.88581 -0.00000 0.00000 0.00000 0.00000 1.88581 A20 1.92151 0.00000 0.00000 0.00000 0.00000 1.92151 A21 1.83263 0.00000 0.00000 0.00000 0.00000 1.83263 A22 1.94308 0.00000 0.00000 0.00000 0.00000 1.94308 A23 1.95931 -0.00000 0.00000 -0.00000 -0.00000 1.95931 A24 1.91532 -0.00000 0.00000 -0.00000 -0.00000 1.91532 A25 1.97051 0.00000 0.00000 -0.00000 -0.00000 1.97051 A26 1.84494 0.00000 0.00000 0.00000 0.00000 1.84495 A27 2.09276 0.00000 0.00000 -0.00000 -0.00000 2.09276 A28 2.11351 -0.00000 0.00000 0.00000 0.00000 2.11351 A29 2.07288 0.00000 0.00000 0.00000 0.00000 2.07288 A30 2.07531 0.00000 0.00000 -0.00000 -0.00000 2.07531 A31 2.13493 -0.00000 0.00000 -0.00000 -0.00000 2.13493 A32 2.07045 -0.00000 0.00000 0.00000 0.00000 2.07045 A33 2.06678 0.00000 0.00000 0.00000 0.00000 2.06678 A34 2.08972 0.00000 0.00000 -0.00000 -0.00000 2.08972 A35 2.12474 -0.00000 0.00000 0.00000 0.00000 2.12474 A36 2.05626 0.00000 0.00000 0.00000 0.00000 2.05626 A37 2.07205 -0.00000 0.00000 0.00000 0.00000 2.07205 A38 2.15264 -0.00000 0.00000 -0.00000 -0.00000 2.15264 A39 2.11738 -0.00000 0.00000 -0.00000 -0.00000 2.11738 A40 2.05698 -0.00000 0.00000 0.00000 0.00000 2.05698 A41 2.11133 -0.00000 0.00000 -0.00000 -0.00000 2.11133 A42 2.11337 0.00000 0.00000 0.00000 0.00000 2.11337 A43 2.22921 -0.00000 0.00000 -0.00000 -0.00000 2.22921 A44 2.04357 0.00000 0.00000 0.00000 0.00000 2.04357 A45 2.01020 0.00000 0.00000 0.00000 0.00000 2.01020 A46 1.96628 0.00000 0.00000 0.00000 0.00000 1.96628 A47 2.19193 -0.00000 0.00000 -0.00000 -0.00000 2.19193 A48 2.12377 0.00000 0.00000 -0.00000 -0.00000 2.12377 A49 1.94758 0.00000 0.00000 -0.00000 -0.00000 1.94758 A50 2.10236 -0.00000 0.00000 0.00000 0.00000 2.10236 A51 2.23321 -0.00000 0.00000 -0.00000 -0.00000 2.23321 A52 1.99908 0.00000 0.00000 0.00000 0.00000 1.99908 A53 2.09328 0.00000 0.00000 0.00000 0.00000 2.09328 A54 2.19076 -0.00000 0.00000 -0.00000 -0.00000 2.19076 A55 2.12246 -0.00000 0.00000 -0.00000 -0.00000 2.12246 A56 2.08037 0.00000 0.00000 0.00000 0.00000 2.08037 A57 2.08036 0.00000 0.00000 0.00000 0.00000 2.08036 A58 2.10554 0.00000 0.00000 -0.00000 -0.00000 2.10554 A59 2.10442 0.00000 0.00000 -0.00000 -0.00000 2.10442 A60 2.07321 -0.00000 0.00000 0.00000 0.00000 2.07321 A61 2.08986 -0.00000 0.00000 -0.00000 -0.00000 2.08986 A62 2.10170 0.00000 0.00000 0.00000 0.00000 2.10170 A63 2.09162 0.00000 0.00000 -0.00000 -0.00000 2.09162 A64 2.09527 -0.00000 0.00000 0.00000 0.00000 2.09527 A65 2.09238 -0.00000 0.00000 -0.00000 -0.00000 2.09238 A66 2.09554 0.00000 0.00000 -0.00000 -0.00000 2.09554 A67 2.09022 -0.00000 0.00000 -0.00000 -0.00000 2.09022 A68 2.09117 -0.00000 0.00000 -0.00000 -0.00000 2.09117 A69 2.10179 0.00000 0.00000 0.00000 0.00000 2.10179 A70 2.10512 0.00000 0.00000 -0.00000 -0.00000 2.10512 A71 2.07568 0.00000 0.00000 0.00000 0.00000 2.07568 A72 2.10239 -0.00000 0.00000 0.00000 0.00000 2.10239 A73 3.14039 -0.00000 0.00000 -0.00000 -0.00000 3.14039 A74 3.14133 0.00000 0.00000 -0.00000 -0.00000 3.14133 D1 -0.00331 -0.00000 0.00000 -0.00000 -0.00000 -0.00331 D2 3.08612 -0.00000 0.00000 -0.00000 -0.00000 3.08612 D3 -0.00231 0.00000 0.00000 -0.00000 -0.00000 -0.00231 D4 3.13036 0.00000 0.00000 -0.00000 -0.00000 3.13036 D5 -2.86312 0.00000 0.00000 -0.00000 -0.00000 -2.86312 D6 -0.79163 -0.00000 0.00000 -0.00000 -0.00000 -0.79163 D7 1.27285 0.00000 0.00000 0.00000 0.00000 1.27285 D8 0.00408 0.00000 0.00000 0.00000 0.00000 0.00408 D9 3.13865 0.00000 0.00000 0.00000 0.00000 3.13865 D10 -0.01312 -0.00000 0.00000 -0.00000 -0.00000 -0.01312 D11 3.13016 -0.00000 0.00000 -0.00000 -0.00000 3.13016 D12 -0.01427 -0.00000 0.00000 0.00000 0.00000 -0.01427 D13 -3.02741 -0.00000 0.00000 0.00000 0.00000 -3.02741 D14 0.00631 -0.00000 0.00000 -0.00000 -0.00000 0.00631 D15 -3.12838 0.00000 0.00000 0.00000 0.00000 -3.12838 D16 0.01816 0.00000 0.00000 0.00000 0.00000 0.01816 D17 -3.12503 0.00000 0.00000 -0.00000 -0.00000 -3.12503 D18 3.01664 0.00000 0.00000 0.00000 0.00000 3.01664 D19 -0.12655 0.00000 0.00000 -0.00000 -0.00000 -0.12655 D20 1.74106 0.00000 0.00000 0.00000 0.00000 1.74106 D21 -0.36561 0.00000 0.00000 0.00000 0.00000 -0.36561 D22 -2.45820 -0.00000 0.00000 0.00000 0.00000 -2.45820 D23 -1.24411 0.00000 0.00000 0.00000 0.00000 -1.24411 D24 2.93240 0.00000 0.00000 0.00000 0.00000 2.93240 D25 0.83981 -0.00000 0.00000 0.00000 0.00000 0.83981 D26 0.00822 0.00000 0.00000 0.00000 0.00000 0.00822 D27 -3.08352 0.00000 0.00000 0.00000 0.00000 -3.08352 D28 -0.01022 -0.00000 0.00000 -0.00000 -0.00000 -0.01022 D29 -3.14069 -0.00000 0.00000 0.00000 0.00000 -3.14069 D30 1.21083 -0.00000 0.00000 -0.00000 -0.00000 1.21083 D31 -0.87924 -0.00000 0.00000 -0.00000 -0.00000 -0.87924 D32 -2.93236 -0.00000 0.00000 -0.00000 -0.00000 -2.93236 D33 -2.99446 0.00000 0.00000 -0.00000 -0.00000 -2.99446 D34 1.19865 -0.00000 0.00000 -0.00000 -0.00000 1.19865 D35 -0.85447 0.00000 0.00000 -0.00000 -0.00000 -0.85447 D36 -0.89297 0.00000 0.00000 -0.00000 -0.00000 -0.89297 D37 -2.98304 -0.00000 0.00000 -0.00000 -0.00000 -2.98304 D38 1.24702 0.00000 0.00000 -0.00000 -0.00000 1.24702 D39 -0.07081 0.00000 0.00000 -0.00000 -0.00000 -0.07081 D40 -3.11477 0.00000 0.00000 -0.00000 -0.00000 -3.11477 D41 1.95042 -0.00000 0.00000 -0.00000 -0.00000 1.95042 D42 -1.09354 0.00000 0.00000 -0.00000 -0.00000 -1.09354 D43 -2.20289 -0.00000 0.00000 -0.00000 -0.00000 -2.20289 D44 1.03634 0.00000 0.00000 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-3.10264 0.00000 0.00000 -0.00000 -0.00000 -3.10264 D64 0.10828 0.00000 0.00000 -0.00000 -0.00000 0.10828 D65 0.10687 -0.00000 0.00000 -0.00000 -0.00000 0.10687 D66 -2.96539 -0.00000 0.00000 -0.00000 -0.00000 -2.96539 D67 -0.04617 0.00000 0.00000 0.00000 0.00000 -0.04617 D68 3.02264 0.00000 0.00000 0.00000 0.00000 3.02264 D69 3.03001 0.00000 0.00000 0.00000 0.00000 3.03001 D70 -0.05150 -0.00000 0.00000 0.00000 0.00000 -0.05150 D71 0.09394 0.00000 0.00000 -0.00000 -0.00000 0.09394 D72 -3.10423 0.00000 0.00000 -0.00000 -0.00000 -3.10423 D73 -3.07043 0.00000 0.00000 -0.00000 -0.00000 -3.07043 D74 0.01459 0.00000 0.00000 -0.00000 -0.00000 0.01459 D75 0.00762 -0.00000 0.00000 0.00000 0.00000 0.00763 D76 3.13738 -0.00000 0.00000 -0.00000 -0.00000 3.13737 D77 -3.12421 -0.00000 0.00000 0.00000 0.00000 -3.12421 D78 0.00554 0.00000 0.00000 0.00000 0.00000 0.00554 D79 -3.06106 0.00000 0.00000 0.00004 0.00004 -3.06103 D80 0.08038 0.00000 0.00000 0.00004 0.00004 0.08041 D81 0.09296 0.00000 0.00000 0.00004 0.00004 0.09300 D82 -3.04878 0.00000 0.00000 0.00004 0.00004 -3.04875 D83 -3.13844 -0.00000 0.00000 0.00000 0.00000 -3.13844 D84 0.01037 0.00000 0.00000 0.00000 0.00000 0.01038 D85 0.00330 -0.00000 0.00000 0.00000 0.00000 0.00331 D86 -3.13107 0.00000 0.00000 0.00000 0.00000 -3.13106 D87 3.13867 -0.00000 0.00000 -0.00000 -0.00000 3.13867 D88 -0.00176 0.00000 0.00000 -0.00000 -0.00000 -0.00176 D89 -0.00307 -0.00000 0.00000 -0.00000 -0.00000 -0.00307 D90 3.13969 0.00000 0.00000 -0.00000 -0.00000 3.13968 D91 -0.00119 0.00000 0.00000 -0.00000 -0.00000 -0.00119 D92 -3.14033 0.00000 0.00000 0.00000 0.00000 -3.14033 D93 3.13331 -0.00000 0.00000 -0.00000 -0.00000 3.13330 D94 -0.00583 -0.00000 0.00000 -0.00000 -0.00000 -0.00583 D95 -0.00119 -0.00000 0.00000 -0.00000 -0.00000 -0.00119 D96 3.14154 -0.00000 0.00000 0.00000 0.00000 3.14154 D97 3.13796 -0.00000 0.00000 -0.00000 -0.00000 3.13796 D98 -0.00250 -0.00000 0.00000 -0.00000 -0.00000 -0.00250 D99 0.00142 -0.00000 0.00000 0.00000 0.00000 0.00142 D100 -3.14100 -0.00000 0.00000 0.00000 0.00000 -3.14100 D101 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D102 -0.00054 -0.00000 0.00000 -0.00000 -0.00000 -0.00054 D103 0.00073 0.00000 0.00000 0.00000 0.00000 0.00073 D104 3.14114 0.00000 0.00000 0.00000 0.00000 3.14114 D105 -3.14003 0.00000 0.00000 0.00000 0.00000 -3.14003 D106 0.00038 -0.00000 0.00000 0.00000 0.00000 0.00038 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=-2.900679D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230408 5.330083 7.763595 2 9 0 -0.203576 7.355452 1.467809 3 9 0 3.054946 10.102379 4.835543 4 8 0 2.795731 5.892481 5.092399 5 1 0 1.848570 5.713667 5.056486 6 7 0 4.825370 6.250002 1.486285 7 7 0 4.794785 8.246435 2.543006 8 7 0 4.713261 7.233231 3.433532 9 7 0 1.924305 7.702739 8.770838 10 7 0 -0.168172 9.200032 15.905345 11 6 0 4.864260 7.603928 1.395711 12 6 0 4.719661 6.055143 2.783239 13 6 0 4.478083 7.503259 4.826041 14 6 0 2.992688 7.285279 5.184377 15 6 0 2.086297 8.055945 4.170263 16 6 0 1.291248 7.347104 3.270546 17 6 0 0.557320 8.048049 2.330697 18 6 0 0.529616 9.442659 2.312416 19 6 0 1.357734 10.111265 3.179558 20 6 0 2.141011 9.441478 4.067297 21 6 0 2.641609 7.810410 6.510102 22 6 0 2.259312 7.094468 7.629692 23 6 0 1.765538 5.490817 9.380486 24 6 0 1.654976 6.829083 9.751420 25 6 0 1.266451 7.316553 11.080809 26 6 0 1.070506 6.442321 12.152855 27 6 0 0.701284 6.922708 13.394999 28 6 0 0.523253 8.296109 13.582261 29 6 0 0.719669 9.179041 12.516701 30 6 0 1.088462 8.688654 11.278686 31 6 0 0.141668 8.795875 14.864536 32 1 0 4.952249 8.129944 0.460012 33 1 0 4.647769 5.110985 3.294409 34 1 0 1.281005 6.268633 3.235131 35 1 0 -0.185301 9.941284 1.667075 36 1 0 2.660966 8.883475 6.635187 37 1 0 1.585610 4.618595 9.986063 38 1 0 1.211495 5.378273 12.027281 39 1 0 0.551891 6.243782 14.221587 40 1 0 0.581550 10.239924 12.665822 41 1 0 1.242772 9.360569 10.447609 42 1 0 4.763427 8.531809 5.012638 43 1 0 5.075292 6.832081 5.440658 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.047220 0.000000 3 F 5.659342 5.431870 0.000000 4 O 2.787682 4.926842 4.225684 0.000000 5 H 2.760683 4.448074 4.556857 0.964561 0.000000 6 N 6.854539 5.149045 5.403031 4.153470 4.679245 7 N 6.506587 5.189750 3.424514 4.004587 4.627383 8 N 5.341907 5.296630 3.598284 2.868164 3.626225 9 N 2.595714 7.614638 4.745858 4.191340 4.214090 10 N 9.328332 14.554936 11.564740 11.689500 11.572369 11 C 7.256548 5.074436 4.620424 4.568738 5.105757 12 C 5.614805 5.259222 4.833565 3.010014 3.677965 13 C 4.289983 5.763463 2.963247 2.344325 3.189057 14 C 3.325090 4.902439 2.839298 1.409658 1.948159 15 C 4.512551 3.610743 2.359825 2.456462 2.515585 16 C 5.013769 2.341886 3.626484 2.774625 2.483608 17 C 6.301027 1.342844 4.090558 4.157397 3.814000 18 C 7.037139 2.367988 3.630247 5.046518 4.814036 19 C 6.680917 3.600317 2.371265 4.850251 4.806522 20 C 5.529391 4.075037 1.364651 3.751648 3.867892 21 C 2.809333 5.807476 2.868469 2.389997 2.671749 22 C 1.769695 6.640988 4.181845 2.858387 2.949018 23 C 1.690052 8.364492 6.601937 4.428354 4.330534 24 C 2.555302 8.505850 6.069615 4.887230 4.829496 25 C 3.984870 9.724827 7.068443 6.342534 6.261036 26 C 4.674190 10.799412 8.418853 7.288948 7.175985 27 C 6.048751 11.969290 9.429439 8.624457 8.503461 28 C 6.750449 12.172636 9.283165 9.111495 9.006348 29 C 6.299907 11.236364 8.081229 8.380440 8.302894 30 C 4.993987 9.984994 6.883296 7.000250 6.938593 31 C 8.172999 13.478364 10.524963 10.534154 10.421677 32 H 8.281905 5.310181 5.160962 5.578155 6.049694 33 H 5.085790 5.648862 5.461337 2.696952 3.362092 34 H 4.721146 2.551193 4.517277 2.425969 1.986819 35 H 8.016631 2.593563 4.534792 6.083765 5.787701 36 H 3.753036 6.102643 2.208996 3.368145 3.633176 37 H 2.421021 9.124265 7.665421 5.199531 5.056585 38 H 4.384008 10.835779 8.799805 7.132097 7.007876 39 H 6.734829 12.824406 10.452362 9.407460 9.271540 40 H 7.131416 11.590172 8.212787 9.008862 8.943955 41 H 4.942082 9.313926 5.943865 6.566398 6.536902 42 H 4.922905 6.214559 2.327437 3.293059 4.054656 43 H 3.968047 6.627510 3.891376 2.490086 3.436593 6 7 8 9 10 6 N 0.000000 7 N 2.259058 0.000000 8 N 2.184281 1.351394 0.000000 9 N 7.974418 6.879037 6.040326 0.000000 10 N 15.541796 14.286090 13.536720 7.584295 0.000000 11 C 1.357510 1.316787 2.076760 7.940126 15.440285 12 C 1.315764 2.205701 1.345666 6.810282 14.351687 13 C 3.584025 2.421747 1.437812 4.703509 12.133330 14 C 4.255163 3.338895 2.455308 3.765424 11.340038 15 C 4.238832 3.165464 2.849661 4.616956 12.004320 16 C 4.108192 3.689564 3.427784 5.548013 12.853069 17 C 4.707681 4.247415 4.376301 6.592671 13.642744 18 C 5.415632 4.435740 4.862238 6.832547 13.612990 19 C 5.459032 3.961831 4.427995 6.114280 12.849295 20 C 4.904379 3.285439 3.448837 5.019310 12.063581 21 C 5.695825 4.534769 3.753685 2.374247 9.904368 22 C 6.711128 5.799140 4.863011 1.335828 8.877641 23 C 8.500432 7.970000 6.862312 2.299885 7.750567 24 C 8.871256 7.989275 7.030799 1.340654 6.842226 25 C 10.288748 9.284821 8.388580 2.432668 5.374177 26 C 11.309806 10.462996 9.482710 3.708863 4.818763 27 C 12.620543 11.673678 10.743519 4.846348 3.499141 28 C 13.000285 11.836959 11.030982 5.046268 2.586864 29 C 12.128733 10.814385 10.111326 4.202631 3.503085 30 C 10.761163 9.499710 8.763781 2.821340 4.821474 31 C 14.401255 13.182317 12.410042 6.442507 1.158718 32 H 2.145581 2.092183 3.114969 8.855551 16.307118 33 H 2.144345 3.227579 2.127810 6.642720 14.104939 34 H 3.952384 4.091135 3.570741 5.754524 13.085393 35 H 6.226160 5.333012 5.869397 7.741122 14.257562 36 H 6.175032 4.658857 4.145577 2.549081 9.697425 37 H 9.241416 8.880266 7.717135 3.332180 7.687861 38 H 11.177326 10.536498 9.463390 4.063946 5.616823 39 H 13.433190 12.585786 11.605090 5.807128 3.477492 40 H 12.606012 11.144359 10.552080 4.838512 3.483958 41 H 10.139821 8.737324 8.109693 2.454475 5.639452 42 H 4.200672 2.486263 2.045090 4.782473 11.975736 43 H 4.004791 3.236583 2.078591 4.666569 11.941975 11 12 13 14 15 11 C 0.000000 12 C 2.084437 0.000000 13 C 3.453467 2.515639 0.000000 14 C 4.237725 3.203301 1.543477 0.000000 15 C 3.952156 3.586315 2.540896 1.563297 0.000000 16 C 4.043189 3.696032 3.549629 2.561537 1.394291 17 C 4.429579 4.636977 4.679308 3.828358 2.392036 18 C 4.796918 5.408644 5.066556 4.355362 2.792459 19 C 4.665252 5.283158 4.387390 3.831263 2.395129 20 C 4.234389 4.445842 3.129584 2.573405 1.390430 21 C 5.580305 4.613976 2.510585 1.468524 2.417334 22 C 6.775531 5.533681 3.598682 2.560041 3.594721 23 C 8.821788 7.250447 5.670167 4.725814 5.816286 24 C 8.984306 7.651590 5.716975 4.780739 5.730666 25 C 10.335760 9.075544 7.033602 6.144003 6.998178 26 C 11.465516 10.062602 8.149808 7.277709 8.207154 27 C 12.719173 11.380224 9.382340 8.532075 9.396714 28 C 12.955132 11.800451 9.640574 8.811602 9.543924 29 C 11.972262 10.977203 8.722395 7.906701 8.531826 30 C 10.635153 9.606957 7.384532 6.537288 7.205947 31 C 14.322460 13.207096 11.011209 10.203709 10.894794 32 H 1.077018 3.123504 4.436190 5.183914 4.688829 33 H 3.141129 1.076057 2.845640 3.322474 4.000132 34 H 4.243371 3.474787 3.778440 2.786214 2.171969 35 H 5.570900 6.356616 6.137604 5.433727 3.870479 36 H 5.826135 5.203383 2.912030 2.183832 2.662875 37 H 9.667259 7.985401 6.581300 5.669855 6.774185 38 H 11.459778 9.910485 8.188041 7.323568 8.346732 39 H 13.599618 12.175455 10.260485 9.418777 10.327993 40 H 12.341211 11.502252 9.172484 8.397352 8.899918 41 H 9.906453 9.041967 6.746767 5.922047 6.466734 42 H 3.735410 3.332568 1.083584 2.172291 2.846589 43 H 4.123334 2.791413 1.088527 2.146697 3.470712 16 17 18 19 20 16 C 0.000000 17 C 1.383218 0.000000 18 C 2.426819 1.395005 0.000000 19 C 2.766458 2.370251 1.372862 0.000000 20 C 2.396520 2.732307 2.382478 1.360228 0.000000 21 C 3.540176 4.676340 4.974467 4.246739 2.979643 22 C 4.472485 5.646719 6.064592 5.451385 4.267681 23 C 6.403289 7.595969 8.191591 7.743795 6.631642 24 C 6.511710 7.599859 7.964672 7.351901 6.274559 25 C 7.810362 8.809224 9.052512 8.381439 7.380346 26 C 8.931001 9.965767 10.301885 9.698645 8.690062 27 C 10.150504 11.122316 11.366762 10.721617 9.768472 28 C 10.383732 11.254350 11.328019 10.592799 9.719236 29 C 9.443203 10.249887 10.209459 9.405234 8.572136 30 C 8.122265 8.986601 9.015255 8.227527 7.326577 31 C 11.740574 12.563007 12.574758 11.821497 10.999752 32 H 4.681332 4.777192 4.971348 4.923627 4.757697 33 H 4.033241 5.127071 6.056972 5.986679 5.063039 34 H 1.079101 2.123216 3.389754 3.843800 3.391025 35 H 3.388375 2.139210 1.084526 2.167361 3.379733 36 H 3.944284 4.863322 4.851978 3.891948 2.678764 37 H 7.254624 8.451223 9.125326 8.749278 7.655093 38 H 8.975693 10.078660 10.552857 10.035178 8.985264 39 H 11.031285 12.026998 12.331328 11.727456 10.763836 40 H 9.856129 10.565023 10.384187 9.518835 8.775196 41 H 7.454302 8.250867 8.166804 7.307621 6.443738 42 H 4.061335 5.011803 5.103529 4.177752 2.932275 43 H 4.392451 5.618052 6.104441 5.448474 4.159937 21 22 23 24 25 21 C 0.000000 22 C 1.382825 0.000000 23 C 3.793035 2.425034 0.000000 24 C 3.527406 2.222022 1.393115 0.000000 25 C 4.798575 3.597958 2.544307 1.468283 0.000000 26 C 6.015040 4.722029 3.012384 2.501616 1.397126 27 C 7.207960 5.974590 4.393093 3.767488 2.414540 28 C 7.398566 6.315926 5.202677 4.255386 2.787317 29 C 6.453390 5.531619 4.953048 3.747518 2.414460 30 C 5.091461 4.150599 3.779914 2.472142 1.397675 31 C 8.775957 7.728012 6.605692 5.683514 4.215462 32 H 6.484192 7.728417 9.833360 9.944572 11.271559 33 H 4.653199 5.332318 6.744766 7.321315 8.770740 34 H 3.867008 4.577253 6.213304 6.551028 7.915365 35 H 5.998913 7.045090 9.116421 8.856018 9.880040 36 H 1.080505 2.085884 4.455175 3.865676 4.915636 37 H 4.835817 3.483720 1.076972 2.223988 2.929046 38 H 6.196756 4.835498 2.706502 2.735154 2.157721 39 H 8.141760 6.862363 5.047390 4.641311 3.394984 40 H 6.931037 6.170201 5.894851 4.613006 3.395210 41 H 4.456871 3.756224 4.048088 2.657633 2.139977 42 H 2.695352 3.896859 6.108442 5.917584 7.108332 43 H 2.832605 3.576376 5.317490 5.502839 6.822997 26 27 28 29 30 26 C 0.000000 27 C 1.382035 0.000000 28 C 2.404001 1.397495 0.000000 29 C 2.783004 2.421319 1.397700 0.000000 30 C 2.410499 2.783389 2.404165 1.381727 0.000000 31 C 3.708796 2.445702 1.428146 2.448107 3.710288 32 H 12.435376 13.669017 13.850524 12.821041 11.501509 33 H 9.645794 10.994499 11.532413 10.818029 9.445479 34 H 8.921898 10.197392 10.571090 9.743363 8.401925 35 H 11.125258 12.142571 12.049079 10.913953 9.776227 36 H 6.239668 7.306163 7.292232 6.200662 4.906405 37 H 2.878592 4.208541 5.252176 5.286932 4.299233 38 H 1.080668 2.125146 3.377189 3.863582 3.396197 39 H 2.141969 1.080049 2.149792 3.398608 3.863415 40 H 3.863159 3.398522 2.149807 1.080178 2.141855 41 H 3.384334 3.863093 3.387746 2.141900 1.079801 42 H 8.305801 9.452735 9.564155 8.548793 7.265902 43 H 7.825843 9.078089 9.441935 8.634238 7.309189 31 32 33 34 35 31 C 0.000000 32 H 15.201166 0.000000 33 H 12.951880 4.152184 0.000000 34 H 11.955254 4.964252 3.560725 0.000000 35 H 13.251107 5.579638 7.024142 4.254083 0.000000 36 H 8.606784 6.629523 5.416629 4.505782 5.822571 37 H 6.582867 10.696236 7.375466 6.956327 10.033579 38 H 4.568867 12.464616 9.388423 8.837390 11.406400 39 H 2.663615 14.570576 11.724447 11.010650 13.108422 40 H 2.667043 13.135327 11.430815 10.256623 11.029492 41 H 4.586999 10.725052 8.990064 7.847379 8.914841 42 H 10.885324 4.574227 3.829847 4.517606 6.137534 43 H 10.816959 5.148439 2.784122 4.424753 7.181985 36 37 38 39 40 36 H 0.000000 37 H 5.529373 0.000000 38 H 6.592578 2.209897 0.000000 39 H 8.304796 4.652899 2.449318 0.000000 40 H 6.521693 6.307819 4.943704 4.288407 0.000000 41 H 4.095541 4.776702 4.284276 4.943136 2.476075 42 H 2.678932 7.081435 8.471495 10.381563 8.886900 43 H 3.385866 6.143135 7.773422 9.895047 9.165703 41 42 43 41 H 0.000000 42 H 6.528458 0.000000 43 H 6.793454 1.780319 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3366380 0.0584630 0.0557306 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.4821719129 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.4469259319 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-47478.chk" B after Tr= -0.000033 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= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 3197. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 2407 2009. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3197. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2858 2043. Error on total polarization charges = 0.00602 SCF Done: E(RPW6B95D3) = -1756.79213802 A.U. after 5 cycles NFock= 5 Conv=0.37D-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 -0.000000579 -0.000000101 -0.000000156 2 9 -0.000000976 0.000001126 0.000000396 3 9 0.000000484 -0.000000122 0.000000048 4 8 -0.000000862 -0.000000083 -0.000000208 5 1 -0.000000896 0.000000212 -0.000000075 6 7 -0.000001364 -0.000000466 -0.000000542 7 7 -0.000000537 -0.000000558 -0.000000417 8 7 -0.000000701 -0.000000571 -0.000000441 9 7 0.000000353 -0.000000004 -0.000000010 10 7 0.000002025 0.000000130 0.000000498 11 6 -0.000000897 -0.000000464 -0.000000465 12 6 -0.000001161 -0.000000537 -0.000000532 13 6 -0.000000410 -0.000000602 -0.000000396 14 6 -0.000000317 -0.000000080 -0.000000219 15 6 -0.000000338 0.000000129 0.000000068 16 6 -0.000000673 0.000000542 0.000000146 17 6 -0.000000613 0.000000859 0.000000293 18 6 -0.000000154 0.000000883 0.000000453 19 6 0.000000107 0.000000429 0.000000226 20 6 0.000000051 0.000000210 0.000000098 21 6 0.000000001 -0.000000105 -0.000000130 22 6 -0.000000066 -0.000000089 0.000000019 23 6 -0.000000231 -0.000000064 -0.000000079 24 6 0.000000238 -0.000000075 0.000000052 25 6 0.000000605 0.000000003 0.000000144 26 6 0.000000513 -0.000000033 0.000000111 27 6 0.000000865 0.000000006 0.000000207 28 6 0.000001341 0.000000074 0.000000344 29 6 0.000001460 0.000000100 0.000000354 30 6 0.000001096 0.000000066 0.000000250 31 6 0.000001723 0.000000099 0.000000421 32 1 -0.000000916 -0.000000451 -0.000000426 33 1 -0.000001390 -0.000000540 -0.000000581 34 1 -0.000001040 0.000000537 0.000000059 35 1 -0.000000113 0.000001076 0.000000587 36 1 0.000000366 -0.000000125 0.000000008 37 1 -0.000000422 -0.000000029 -0.000000107 38 1 0.000000145 -0.000000041 0.000000013 39 1 0.000000797 0.000000014 0.000000175 40 1 0.000001817 0.000000115 0.000000446 41 1 0.000001166 0.000000056 0.000000276 42 1 -0.000000015 -0.000000706 -0.000000371 43 1 -0.000000483 -0.000000823 -0.000000537 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002025 RMS 0.000000593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000123 RMS 0.000000020 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= -1.14D-11 DEPred=-2.90D-12 R= 3.92D+00 Trust test= 3.92D+00 RLast= 7.50D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 ITU= -1 -1 -1 0 0 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 0 0 1 1 0 -1 1 0 Eigenvalues --- 0.00084 0.00366 0.00552 0.00672 0.01101 Eigenvalues --- 0.01195 0.01473 0.01528 0.01616 0.01839 Eigenvalues --- 0.01842 0.01880 0.01960 0.02084 0.02119 Eigenvalues --- 0.02122 0.02125 0.02182 0.02188 0.02217 Eigenvalues --- 0.02226 0.02231 0.02254 0.02258 0.02264 Eigenvalues --- 0.02305 0.02364 0.02428 0.02507 0.02530 Eigenvalues --- 0.02604 0.03420 0.04299 0.05307 0.05431 Eigenvalues --- 0.05609 0.06227 0.06388 0.07206 0.07484 Eigenvalues --- 0.08124 0.08163 0.09309 0.12722 0.13094 Eigenvalues --- 0.15510 0.15730 0.15845 0.15921 0.15980 Eigenvalues --- 0.16001 0.16004 0.16012 0.16039 0.16123 Eigenvalues --- 0.16217 0.16535 0.19824 0.21659 0.22058 Eigenvalues --- 0.22863 0.23066 0.23305 0.23550 0.23693 Eigenvalues --- 0.23926 0.24302 0.24792 0.24910 0.24931 Eigenvalues --- 0.25124 0.25715 0.25863 0.26248 0.26537 Eigenvalues --- 0.27577 0.30883 0.32856 0.34213 0.34689 Eigenvalues --- 0.34910 0.35415 0.35516 0.35799 0.35864 Eigenvalues --- 0.35884 0.35931 0.35977 0.36061 0.36260 Eigenvalues --- 0.36420 0.36514 0.37028 0.38604 0.39841 Eigenvalues --- 0.40588 0.41153 0.41709 0.42373 0.42996 Eigenvalues --- 0.43845 0.44794 0.45065 0.46127 0.46275 Eigenvalues --- 0.46857 0.47261 0.47513 0.47611 0.49566 Eigenvalues --- 0.49832 0.51393 0.52307 0.52655 0.53780 Eigenvalues --- 0.53958 0.54474 0.54558 0.55973 0.57021 Eigenvalues --- 0.60953 0.67516 1.28715 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 55 54 53 52 51 50 49 48 47 46 RFO step: Lambda=-7.68642939D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.36852805D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004298 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34424 0.00000 0.00000 -0.00000 -0.00000 3.34424 R2 3.19374 -0.00000 0.00000 -0.00000 -0.00000 3.19374 R3 2.53761 -0.00000 0.00000 -0.00000 -0.00000 2.53761 R4 2.57882 0.00000 0.00000 -0.00000 -0.00000 2.57882 R5 1.82276 -0.00000 0.00000 -0.00000 -0.00000 1.82276 R6 2.66387 0.00000 0.00000 0.00000 0.00000 2.66387 R7 2.56532 -0.00000 0.00000 0.00000 0.00000 2.56532 R8 2.48643 0.00000 0.00000 0.00000 0.00000 2.48643 R9 2.55376 0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48837 -0.00000 0.00000 -0.00000 -0.00000 2.48837 R11 2.54294 -0.00000 0.00000 -0.00000 -0.00000 2.54294 R12 2.71707 0.00000 0.00000 0.00000 0.00000 2.71707 R13 2.52435 -0.00000 0.00000 -0.00000 -0.00000 2.52435 R14 2.53347 0.00000 0.00000 0.00000 0.00000 2.53347 R15 2.18966 -0.00000 0.00000 0.00000 0.00000 2.18966 R16 2.03527 -0.00000 0.00000 -0.00000 -0.00000 2.03527 R17 2.03345 -0.00000 0.00000 0.00000 0.00000 2.03345 R18 2.91675 -0.00000 0.00000 -0.00000 -0.00000 2.91675 R19 2.04768 -0.00000 0.00000 -0.00000 -0.00000 2.04768 R20 2.05702 0.00000 0.00000 -0.00000 -0.00000 2.05702 R21 2.95420 -0.00000 0.00000 -0.00000 -0.00000 2.95420 R22 2.77511 0.00000 0.00000 0.00000 0.00000 2.77511 R23 2.63483 -0.00000 0.00000 -0.00000 -0.00000 2.63483 R24 2.62753 0.00000 0.00000 0.00000 0.00000 2.62753 R25 2.61390 -0.00000 0.00000 -0.00000 -0.00000 2.61390 R26 2.03921 -0.00000 0.00000 -0.00000 -0.00000 2.03921 R27 2.63618 -0.00000 0.00000 -0.00000 -0.00000 2.63618 R28 2.59433 -0.00000 0.00000 -0.00000 -0.00000 2.59433 R29 2.04946 -0.00000 0.00000 -0.00000 -0.00000 2.04946 R30 2.57046 -0.00000 0.00000 -0.00000 -0.00000 2.57046 R31 2.61316 0.00000 0.00000 0.00000 0.00000 2.61316 R32 2.04186 0.00000 0.00000 0.00000 0.00000 2.04186 R33 2.63261 0.00000 0.00000 0.00000 0.00000 2.63261 R34 2.03518 0.00000 0.00000 -0.00000 -0.00000 2.03518 R35 2.77465 0.00000 0.00000 0.00000 0.00000 2.77465 R36 2.64018 0.00000 0.00000 0.00000 0.00000 2.64018 R37 2.64122 0.00000 0.00000 0.00000 0.00000 2.64122 R38 2.61167 0.00000 0.00000 -0.00000 -0.00000 2.61167 R39 2.04217 -0.00000 0.00000 -0.00000 -0.00000 2.04217 R40 2.64088 0.00000 0.00000 0.00000 0.00000 2.64088 R41 2.04100 -0.00000 0.00000 0.00000 0.00000 2.04100 R42 2.64127 0.00000 0.00000 -0.00000 -0.00000 2.64127 R43 2.69881 -0.00000 0.00000 -0.00000 -0.00000 2.69881 R44 2.61109 0.00000 0.00000 0.00000 0.00000 2.61109 R45 2.04124 0.00000 0.00000 0.00000 0.00000 2.04124 R46 2.04053 0.00000 0.00000 -0.00000 -0.00000 2.04053 A1 1.55286 0.00000 0.00000 0.00000 0.00000 1.55286 A2 1.89948 0.00000 0.00000 0.00000 0.00000 1.89948 A3 1.78828 0.00000 0.00000 0.00000 0.00000 1.78828 A4 1.78391 0.00000 0.00000 0.00000 0.00000 1.78391 A5 1.91521 -0.00000 0.00000 -0.00000 -0.00000 1.91521 A6 2.10281 0.00000 0.00000 0.00000 0.00000 2.10281 A7 2.25650 0.00000 0.00000 -0.00000 -0.00000 2.25650 A8 1.95894 -0.00000 0.00000 0.00000 0.00000 1.95894 A9 2.01197 -0.00000 0.00000 -0.00000 -0.00000 2.01197 A10 2.15007 0.00000 0.00000 -0.00000 -0.00000 2.15007 A11 2.12112 0.00000 0.00000 0.00000 0.00000 2.12112 A12 1.92524 -0.00000 0.00000 -0.00000 -0.00000 1.92524 A13 2.21875 0.00000 0.00000 0.00000 0.00000 2.21875 A14 2.13919 -0.00000 0.00000 -0.00000 -0.00000 2.13919 A15 1.93450 0.00000 0.00000 0.00000 0.00000 1.93450 A16 1.87756 -0.00000 0.00000 -0.00000 -0.00000 1.87756 A17 1.91910 -0.00000 0.00000 -0.00000 -0.00000 1.91910 A18 1.92570 -0.00000 0.00000 0.00000 0.00000 1.92570 A19 1.88581 0.00000 0.00000 -0.00000 -0.00000 1.88581 A20 1.92151 -0.00000 0.00000 -0.00000 -0.00000 1.92151 A21 1.83263 -0.00000 0.00000 -0.00000 -0.00000 1.83263 A22 1.94308 -0.00000 0.00000 -0.00000 -0.00000 1.94308 A23 1.95931 0.00000 0.00000 -0.00000 -0.00000 1.95931 A24 1.91532 0.00000 0.00000 0.00000 0.00000 1.91532 A25 1.97051 0.00000 0.00000 0.00000 0.00000 1.97051 A26 1.84495 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2.04357 A45 2.01020 -0.00000 0.00000 -0.00000 -0.00000 2.01020 A46 1.96628 -0.00000 0.00000 -0.00000 -0.00000 1.96628 A47 2.19193 0.00000 0.00000 0.00000 0.00000 2.19193 A48 2.12377 -0.00000 0.00000 0.00000 0.00000 2.12377 A49 1.94758 -0.00000 0.00000 0.00000 0.00000 1.94758 A50 2.10236 -0.00000 0.00000 -0.00000 -0.00000 2.10236 A51 2.23321 0.00000 0.00000 0.00000 0.00000 2.23321 A52 1.99908 -0.00000 0.00000 -0.00000 -0.00000 1.99908 A53 2.09328 -0.00000 0.00000 -0.00000 -0.00000 2.09328 A54 2.19076 0.00000 0.00000 0.00000 0.00000 2.19076 A55 2.12246 0.00000 0.00000 0.00000 0.00000 2.12246 A56 2.08037 -0.00000 0.00000 -0.00000 -0.00000 2.08037 A57 2.08036 -0.00000 0.00000 -0.00000 -0.00000 2.08036 A58 2.10554 -0.00000 0.00000 0.00000 0.00000 2.10554 A59 2.10442 0.00000 0.00000 0.00000 0.00000 2.10442 A60 2.07321 -0.00000 0.00000 -0.00000 -0.00000 2.07321 A61 2.08986 0.00000 0.00000 0.00000 0.00000 2.08986 A62 2.10170 -0.00000 0.00000 -0.00000 -0.00000 2.10170 A63 2.09162 0.00000 0.00000 0.00000 0.00000 2.09162 A64 2.09527 0.00000 0.00000 -0.00000 -0.00000 2.09527 A65 2.09238 0.00000 0.00000 0.00000 0.00000 2.09238 A66 2.09554 -0.00000 0.00000 0.00000 0.00000 2.09554 A67 2.09022 -0.00000 0.00000 0.00000 0.00000 2.09022 A68 2.09117 0.00000 0.00000 0.00000 0.00000 2.09117 A69 2.10179 -0.00000 0.00000 -0.00000 -0.00000 2.10179 A70 2.10512 0.00000 0.00000 0.00000 0.00000 2.10512 A71 2.07568 0.00000 0.00000 -0.00000 -0.00000 2.07568 A72 2.10239 -0.00000 0.00000 -0.00000 -0.00000 2.10239 A73 3.14039 0.00000 0.00000 0.00000 0.00000 3.14039 A74 3.14133 -0.00000 0.00000 0.00000 0.00000 3.14133 D1 -0.00331 0.00000 0.00000 0.00000 0.00000 -0.00331 D2 3.08612 0.00000 0.00000 0.00000 0.00000 3.08612 D3 -0.00231 -0.00000 0.00000 0.00000 0.00000 -0.00231 D4 3.13036 -0.00000 0.00000 0.00001 0.00001 3.13036 D5 -2.86312 -0.00000 0.00000 -0.00000 -0.00000 -2.86312 D6 -0.79163 0.00000 0.00000 0.00000 0.00000 -0.79163 D7 1.27285 -0.00000 0.00000 -0.00000 -0.00000 1.27285 D8 0.00408 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0.00000 -0.00000 -0.00000 0.00822 D27 -3.08352 -0.00000 0.00000 -0.00000 -0.00000 -3.08352 D28 -0.01022 0.00000 0.00000 0.00000 0.00000 -0.01022 D29 -3.14069 0.00000 0.00000 -0.00000 -0.00000 -3.14069 D30 1.21083 0.00000 0.00000 0.00000 0.00000 1.21083 D31 -0.87924 -0.00000 0.00000 0.00000 0.00000 -0.87924 D32 -2.93236 0.00000 0.00000 0.00000 0.00000 -2.93236 D33 -2.99446 0.00000 0.00000 0.00000 0.00000 -2.99446 D34 1.19865 -0.00000 0.00000 0.00000 0.00000 1.19865 D35 -0.85447 0.00000 0.00000 0.00000 0.00000 -0.85447 D36 -0.89297 -0.00000 0.00000 0.00000 0.00000 -0.89297 D37 -2.98304 -0.00000 0.00000 0.00000 0.00000 -2.98304 D38 1.24702 0.00000 0.00000 0.00000 0.00000 1.24702 D39 -0.07081 -0.00000 0.00000 -0.00000 -0.00000 -0.07081 D40 -3.11477 -0.00000 0.00000 -0.00000 -0.00000 -3.11477 D41 1.95042 -0.00000 0.00000 -0.00000 -0.00000 1.95042 D42 -1.09354 -0.00000 0.00000 -0.00000 -0.00000 -1.09354 D43 -2.20289 0.00000 0.00000 0.00000 0.00000 -2.20289 D44 1.03634 0.00000 0.00000 0.00000 0.00000 1.03634 D45 0.08882 -0.00000 0.00000 -0.00000 -0.00000 0.08882 D46 -3.02962 -0.00000 0.00000 -0.00000 -0.00000 -3.02962 D47 -1.97870 -0.00000 0.00000 -0.00000 -0.00000 -1.97870 D48 1.18604 -0.00000 0.00000 -0.00000 -0.00000 1.18604 D49 2.21045 -0.00000 0.00000 -0.00000 -0.00000 2.21045 D50 -0.90800 -0.00000 0.00000 -0.00000 -0.00000 -0.90800 D51 -3.07612 -0.00000 0.00000 -0.00000 -0.00000 -3.07612 D52 -0.01163 -0.00000 0.00000 -0.00000 -0.00000 -0.01163 D53 -0.02989 -0.00000 0.00000 -0.00000 -0.00000 -0.02989 D54 3.03459 0.00000 0.00000 0.00000 0.00000 3.03459 D55 0.05172 0.00000 0.00000 0.00000 0.00000 0.05172 D56 3.13505 0.00000 0.00000 0.00000 0.00000 3.13505 D57 -2.99332 0.00000 0.00000 0.00000 0.00000 -2.99332 D58 0.09000 0.00000 0.00000 0.00000 0.00000 0.09000 D59 3.13999 0.00000 0.00000 -0.00000 -0.00000 3.13999 D60 -0.06866 -0.00000 0.00000 -0.00000 -0.00000 -0.06866 D61 0.07263 -0.00000 0.00000 -0.00000 -0.00000 0.07263 D62 -3.13603 -0.00000 0.00000 -0.00000 -0.00000 -3.13603 D63 -3.10264 0.00000 0.00000 0.00000 0.00000 -3.10264 D64 0.10828 0.00000 0.00000 0.00000 0.00000 0.10828 D65 0.10687 0.00000 0.00000 0.00000 0.00000 0.10687 D66 -2.96539 0.00000 0.00000 0.00000 0.00000 -2.96539 D67 -0.04617 -0.00000 0.00000 -0.00000 -0.00000 -0.04617 D68 3.02264 -0.00000 0.00000 -0.00000 -0.00000 3.02264 D69 3.03001 0.00000 0.00000 -0.00000 -0.00000 3.03001 D70 -0.05150 0.00000 0.00000 -0.00000 -0.00000 -0.05150 D71 0.09394 -0.00000 0.00000 -0.00000 -0.00000 0.09394 D72 -3.10423 -0.00000 0.00000 0.00000 0.00000 -3.10423 D73 -3.07043 -0.00000 0.00000 -0.00000 -0.00000 -3.07043 D74 0.01459 -0.00000 0.00000 0.00000 0.00000 0.01459 D75 0.00763 0.00000 0.00000 -0.00000 -0.00000 0.00762 D76 3.13737 -0.00000 0.00000 0.00000 0.00000 3.13738 D77 -3.12421 0.00000 0.00000 -0.00001 -0.00001 -3.12421 D78 0.00554 -0.00000 0.00000 -0.00001 -0.00001 0.00554 D79 -3.06103 -0.00000 0.00000 -0.00007 -0.00007 -3.06110 D80 0.08041 -0.00000 0.00000 -0.00007 -0.00007 0.08034 D81 0.09300 -0.00000 0.00000 -0.00007 -0.00007 0.09293 D82 -3.04875 -0.00000 0.00000 -0.00007 -0.00007 -3.04882 D83 -3.13844 0.00000 0.00000 -0.00000 -0.00000 -3.13844 D84 0.01038 -0.00000 0.00000 -0.00001 -0.00001 0.01037 D85 0.00331 0.00000 0.00000 -0.00000 -0.00000 0.00330 D86 -3.13106 -0.00000 0.00000 -0.00001 -0.00001 -3.13107 D87 3.13867 0.00000 0.00000 0.00000 0.00000 3.13867 D88 -0.00176 -0.00000 0.00000 0.00000 0.00000 -0.00176 D89 -0.00307 0.00000 0.00000 0.00000 0.00000 -0.00307 D90 3.13968 -0.00000 0.00000 0.00000 0.00000 3.13969 D91 -0.00119 -0.00000 0.00000 0.00000 0.00000 -0.00119 D92 -3.14033 -0.00000 0.00000 -0.00000 -0.00000 -3.14033 D93 3.13330 0.00000 0.00000 0.00001 0.00001 3.13331 D94 -0.00583 0.00000 0.00000 0.00000 0.00000 -0.00582 D95 -0.00119 0.00000 0.00000 0.00000 0.00000 -0.00119 D96 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 D97 3.13796 0.00000 0.00000 0.00000 0.00000 3.13796 D98 -0.00250 0.00000 0.00000 0.00000 0.00000 -0.00250 D99 0.00142 0.00000 0.00000 -0.00000 -0.00000 0.00142 D100 -3.14100 0.00000 0.00000 -0.00000 -0.00000 -3.14100 D101 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D102 -0.00054 0.00000 0.00000 0.00000 0.00000 -0.00054 D103 0.00073 -0.00000 0.00000 -0.00000 -0.00000 0.00073 D104 3.14114 0.00000 0.00000 -0.00000 -0.00000 3.14114 D105 -3.14003 -0.00000 0.00000 -0.00000 -0.00000 -3.14003 D106 0.00038 0.00000 0.00000 -0.00000 -0.00000 0.00038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000263 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-9.707058D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230430 5.330084 7.763599 2 9 0 -0.203580 7.355417 1.467816 3 9 0 3.054923 10.102382 4.835539 4 8 0 2.795750 5.892482 5.092402 5 1 0 1.848590 5.713658 5.056492 6 7 0 4.825379 6.250017 1.486283 7 7 0 4.794775 8.246452 2.543002 8 7 0 4.713263 7.233248 3.433530 9 7 0 1.924307 7.702738 8.770838 10 7 0 -0.168175 9.200038 15.905341 11 6 0 4.864255 7.603944 1.395707 12 6 0 4.719674 6.055159 2.783237 13 6 0 4.478086 7.503275 4.826039 14 6 0 2.992693 7.285282 5.184378 15 6 0 2.086292 8.055937 4.170264 16 6 0 1.291248 7.347087 3.270550 17 6 0 0.557311 8.048024 2.330702 18 6 0 0.529592 9.442634 2.312420 19 6 0 1.357706 10.111249 3.179558 20 6 0 2.140992 9.441470 4.067296 21 6 0 2.641611 7.810412 6.510102 22 6 0 2.259320 7.094469 7.629693 23 6 0 1.765556 5.490816 9.380489 24 6 0 1.654982 6.829081 9.751421 25 6 0 1.266453 7.316553 11.080809 26 6 0 1.070431 6.442314 12.152836 27 6 0 0.701208 6.922704 13.394980 28 6 0 0.523252 8.296112 13.582259 29 6 0 0.719743 9.179050 12.516718 30 6 0 1.088537 8.688660 11.278703 31 6 0 0.141666 8.795879 14.864533 32 1 0 4.952237 8.129960 0.460007 33 1 0 4.647792 5.111001 3.294409 34 1 0 1.281016 6.268616 3.235137 35 1 0 -0.185332 9.941250 1.667081 36 1 0 2.660958 8.883478 6.635185 37 1 0 1.585641 4.618593 9.986067 38 1 0 1.211356 5.378260 12.027248 39 1 0 0.551754 6.243772 14.221552 40 1 0 0.581682 10.239937 12.665852 41 1 0 1.242904 9.360580 10.447640 42 1 0 4.763420 8.531828 5.012633 43 1 0 5.075302 6.832104 5.440655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.047216 0.000000 3 F 5.659342 5.431869 0.000000 4 O 2.787682 4.926842 4.225684 0.000000 5 H 2.760681 4.448074 4.556857 0.964561 0.000000 6 N 6.854541 5.149046 5.403031 4.153471 4.679246 7 N 6.506589 5.189751 3.424513 4.004587 4.627384 8 N 5.341909 5.296630 3.598284 2.868165 3.626225 9 N 2.595714 7.614634 4.745857 4.191340 4.214088 10 N 9.328334 14.554930 11.564735 11.689500 11.572368 11 C 7.256550 5.074437 4.620424 4.568738 5.105757 12 C 5.614808 5.259224 4.833565 3.010015 3.677966 13 C 4.289986 5.763463 2.963248 2.344325 3.189057 14 C 3.325090 4.902438 2.839298 1.409658 1.948160 15 C 4.512549 3.610743 2.359825 2.456462 2.515585 16 C 5.013766 2.341886 3.626484 2.774625 2.483608 17 C 6.301023 1.342844 4.090557 4.157397 3.814000 18 C 7.037135 2.367988 3.630247 5.046518 4.814036 19 C 6.680914 3.600317 2.371265 4.850251 4.806522 20 C 5.529390 4.075037 1.364651 3.751648 3.867892 21 C 2.809333 5.807475 2.868468 2.389997 2.671748 22 C 1.769695 6.640986 4.181844 2.858387 2.949017 23 C 1.690052 8.364486 6.601937 4.428355 4.330532 24 C 2.555302 8.505844 6.069615 4.887231 4.829494 25 C 3.984871 9.724820 7.068441 6.342534 6.261034 26 C 4.674191 10.799375 8.418856 7.288949 7.175972 27 C 6.048753 11.969257 9.429440 8.624457 8.503450 28 C 6.750451 12.172629 9.283161 9.111496 9.006347 29 C 6.299909 11.236386 8.081220 8.380441 8.302903 30 C 4.993988 9.985019 6.883287 7.000251 6.938605 31 C 8.173001 13.478358 10.524958 10.534155 10.421677 32 H 8.281907 5.310182 5.160961 5.578156 6.049694 33 H 5.085793 5.648863 5.461336 2.696953 3.362092 34 H 4.721144 2.551192 4.517277 2.425970 1.986819 35 H 8.016626 2.593563 4.534792 6.083765 5.787700 36 H 3.753036 6.102643 2.208996 3.368145 3.633176 37 H 2.421020 9.124260 7.665421 5.199531 5.056583 38 H 4.384010 10.835718 8.799815 7.132098 7.007853 39 H 6.734830 12.824354 10.452366 9.407460 9.271523 40 H 7.131418 11.590215 8.212773 9.008863 8.943971 41 H 4.942083 9.313980 5.943851 6.566400 6.536924 42 H 4.922907 6.214560 2.327437 3.293059 4.054656 43 H 3.968051 6.627510 3.891377 2.490086 3.436593 6 7 8 9 10 6 N 0.000000 7 N 2.259058 0.000000 8 N 2.184281 1.351394 0.000000 9 N 7.974419 6.879038 6.040328 0.000000 10 N 15.541796 14.286088 13.536719 7.584294 0.000000 11 C 1.357510 1.316787 2.076760 7.940127 15.440283 12 C 1.315764 2.205701 1.345665 6.810283 14.351687 13 C 3.584025 2.421747 1.437812 4.703511 12.133329 14 C 4.255163 3.338894 2.455308 3.765424 11.340036 15 C 4.238832 3.165464 2.849661 4.616954 12.004316 16 C 4.108193 3.689564 3.427784 5.548011 12.853065 17 C 4.707682 4.247416 4.376302 6.592667 13.642738 18 C 5.415634 4.435742 4.862240 6.832542 13.612980 19 C 5.459034 3.961833 4.427996 6.114276 12.849286 20 C 4.904379 3.285439 3.448838 5.019308 12.063575 21 C 5.695825 4.534769 3.753685 2.374247 9.904367 22 C 6.711129 5.799140 4.863012 1.335828 8.877640 23 C 8.500435 7.970002 6.862315 2.299885 7.750570 24 C 8.871259 7.989277 7.030802 1.340654 6.842227 25 C 10.288750 9.284822 8.388582 2.432668 5.374177 26 C 11.309817 10.463010 9.482727 3.708865 4.818763 27 C 12.620553 11.673689 10.743533 4.846350 3.499141 28 C 13.000286 11.836958 11.030982 5.046268 2.586864 29 C 12.128725 10.814372 10.111313 4.202628 3.503085 30 C 10.761155 9.499696 8.763767 2.821337 4.821474 31 C 14.401255 13.182315 12.410042 6.442506 1.158718 32 H 2.145581 2.092183 3.114969 8.855551 16.307115 33 H 2.144345 3.227579 2.127810 6.642722 14.104941 34 H 3.952385 4.091136 3.570741 5.754522 13.085391 35 H 6.226163 5.333015 5.869399 7.741116 14.257550 36 H 6.175032 4.658856 4.145577 2.549081 9.697422 37 H 9.241417 8.880266 7.717136 3.332180 7.687867 38 H 11.177347 10.536525 9.463421 4.063952 5.616822 39 H 13.433205 12.585805 11.605113 5.807130 3.477492 40 H 12.605998 11.144336 10.552057 4.838507 3.483958 41 H 10.139805 8.737298 8.109665 2.454468 5.639452 42 H 4.200672 2.486263 2.045090 4.782474 11.975734 43 H 4.004790 3.236583 2.078591 4.666572 11.941977 11 12 13 14 15 11 C 0.000000 12 C 2.084437 0.000000 13 C 3.453467 2.515639 0.000000 14 C 4.237725 3.203302 1.543477 0.000000 15 C 3.952157 3.586316 2.540896 1.563297 0.000000 16 C 4.043190 3.696032 3.549630 2.561536 1.394291 17 C 4.429581 4.636978 4.679309 3.828358 2.392036 18 C 4.796920 5.408645 5.066556 4.355362 2.792459 19 C 4.665254 5.283159 4.387391 3.831263 2.395129 20 C 4.234389 4.445842 3.129584 2.573405 1.390431 21 C 5.580305 4.613976 2.510586 1.468524 2.417333 22 C 6.775532 5.533683 3.598684 2.560042 3.594719 23 C 8.821790 7.250450 5.670170 4.725814 5.816283 24 C 8.984308 7.651593 5.716978 4.780739 5.730664 25 C 10.335761 9.075546 7.033605 6.144004 6.998175 26 C 11.465527 10.062616 8.149829 7.277713 8.207143 27 C 12.719182 11.380236 9.382357 8.532078 9.396704 28 C 12.955132 11.800453 9.640575 8.811602 9.543920 29 C 11.972252 10.977194 8.722379 7.906698 8.531830 30 C 10.635143 9.606947 7.384515 6.537284 7.205953 31 C 14.322459 13.207097 11.011209 10.203708 10.894791 32 H 1.077018 3.123504 4.436190 5.183914 4.688830 33 H 3.141129 1.076057 2.845640 3.322474 4.000132 34 H 4.243372 3.474788 3.778440 2.786214 2.171969 35 H 5.570904 6.356618 6.137605 5.433727 3.870479 36 H 5.826135 5.203383 2.912031 2.183832 2.662874 37 H 9.667260 7.985402 6.581301 5.669855 6.774183 38 H 11.459800 9.910511 8.188079 7.323577 8.346716 39 H 13.599633 12.175474 10.260512 9.418781 10.327978 40 H 12.341193 11.502235 9.172456 8.397346 8.899928 41 H 9.906434 9.041947 6.746731 5.922040 6.466749 42 H 3.735410 3.332568 1.083584 2.172291 2.846590 43 H 4.123334 2.791412 1.088527 2.146697 3.470712 16 17 18 19 20 16 C 0.000000 17 C 1.383217 0.000000 18 C 2.426819 1.395005 0.000000 19 C 2.766457 2.370251 1.372861 0.000000 20 C 2.396520 2.732306 2.382478 1.360228 0.000000 21 C 3.540176 4.676339 4.974465 4.246738 2.979642 22 C 4.472483 5.646717 6.064588 5.451382 4.267680 23 C 6.403285 7.595964 8.191585 7.743790 6.631639 24 C 6.511706 7.599854 7.964665 7.351896 6.274556 25 C 7.810358 8.809217 9.052504 8.381433 7.380342 26 C 8.930979 9.965738 10.301855 9.698625 8.690051 27 C 10.150484 11.122288 11.366733 10.721597 9.768461 28 C 10.383728 11.254344 11.328010 10.592790 9.719230 29 C 9.443216 10.249904 10.209472 9.405240 8.572137 30 C 8.122280 8.986620 9.015272 8.227536 7.326580 31 C 11.740570 12.563000 12.574749 11.821488 10.999746 32 H 4.681332 4.777193 4.971351 4.923628 4.757698 33 H 4.033242 5.127072 6.056973 5.986681 5.063040 34 H 1.079101 2.123215 3.389754 3.843800 3.391025 35 H 3.388375 2.139210 1.084526 2.167361 3.379733 36 H 3.944284 4.863321 4.851977 3.891946 2.678764 37 H 7.254621 8.451218 9.125321 8.749274 7.655091 38 H 8.975658 10.078613 10.552811 10.035149 8.985251 39 H 11.031256 12.026956 12.331287 11.727427 10.763822 40 H 9.856154 10.565056 10.384217 9.518851 8.775201 41 H 7.454335 8.250911 8.166845 7.307646 6.443748 42 H 4.061335 5.011804 5.103531 4.177754 2.932276 43 H 4.392451 5.618052 6.104441 5.448474 4.159938 21 22 23 24 25 21 C 0.000000 22 C 1.382826 0.000000 23 C 3.793036 2.425034 0.000000 24 C 3.527406 2.222022 1.393115 0.000000 25 C 4.798575 3.597958 2.544308 1.468283 0.000000 26 C 6.015044 4.722032 3.012384 2.501617 1.397126 27 C 7.207963 5.974591 4.393094 3.767489 2.414540 28 C 7.398564 6.315926 5.202679 4.255387 2.787317 29 C 6.453385 5.531617 4.953052 3.747518 2.414461 30 C 5.091456 4.150597 3.779918 2.472142 1.397675 31 C 8.775956 7.728012 6.605694 5.683515 4.215462 32 H 6.484191 7.728417 9.833362 9.944573 11.271559 33 H 4.653199 5.332320 6.744769 7.321319 8.770743 34 H 3.867008 4.577252 6.213301 6.551025 7.915362 35 H 5.998911 7.045086 9.116413 8.856009 9.880030 36 H 1.080505 2.085884 4.455175 3.865676 4.915635 37 H 4.835817 3.483720 1.076972 2.223989 2.929049 38 H 6.196765 4.835503 2.706500 2.735156 2.157721 39 H 8.141764 6.862366 5.047390 4.641312 3.394985 40 H 6.931029 6.170197 5.894855 4.613006 3.395210 41 H 4.456861 3.756219 4.048091 2.657633 2.139977 42 H 2.695353 3.896861 6.108445 5.917587 7.108335 43 H 2.832605 3.576378 5.317495 5.502844 6.823002 26 27 28 29 30 26 C 0.000000 27 C 1.382035 0.000000 28 C 2.404001 1.397495 0.000000 29 C 2.783004 2.421319 1.397700 0.000000 30 C 2.410499 2.783389 2.404165 1.381727 0.000000 31 C 3.708796 2.445702 1.428146 2.448107 3.710288 32 H 12.435385 13.669024 13.850523 12.821032 11.501500 33 H 9.645810 10.994513 11.532416 10.818021 9.445470 34 H 8.921877 10.197373 10.571087 9.743377 8.401942 35 H 11.125222 12.142536 12.049068 10.913969 9.776247 36 H 6.239674 7.306167 7.292230 6.200653 4.906396 37 H 2.878592 4.208543 5.252182 5.286940 4.299241 38 H 1.080668 2.125146 3.377189 3.863581 3.396197 39 H 2.141969 1.080049 2.149792 3.398608 3.863415 40 H 3.863159 3.398522 2.149807 1.080178 2.141855 41 H 3.384334 3.863093 3.387746 2.141899 1.079801 42 H 8.305825 9.452755 9.564155 8.548772 7.265879 43 H 7.825874 9.078115 9.441938 8.634217 7.309166 31 32 33 34 35 31 C 0.000000 32 H 15.201164 0.000000 33 H 12.951883 4.152184 0.000000 34 H 11.955251 4.964253 3.560726 0.000000 35 H 13.251096 5.579642 7.024144 4.254083 0.000000 36 H 8.606781 6.629522 5.416630 4.505782 5.822569 37 H 6.582873 10.696237 7.375468 6.956324 10.033572 38 H 4.568866 12.464634 9.388451 8.837353 11.406344 39 H 2.663615 14.570589 11.724468 11.010620 13.108371 40 H 2.667043 13.135311 11.430800 10.256649 11.029528 41 H 4.586999 10.725035 8.990044 7.847413 8.914889 42 H 10.885323 4.574227 3.829846 4.517606 6.137535 43 H 10.816961 5.148439 2.784121 4.424753 7.181986 36 37 38 39 40 36 H 0.000000 37 H 5.529373 0.000000 38 H 6.592590 2.209888 0.000000 39 H 8.304803 4.652898 2.449317 0.000000 40 H 6.521680 6.307828 4.943704 4.288407 0.000000 41 H 4.095524 4.776710 4.284276 4.943135 2.476075 42 H 2.678932 7.081436 8.471539 10.381595 8.886862 43 H 3.385866 6.143137 7.773477 9.895088 9.165665 41 42 43 41 H 0.000000 42 H 6.528412 0.000000 43 H 6.793406 1.780319 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3366377 0.0584630 0.0557307 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.4822064129 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.4469604339 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-47478.chk" B after Tr= 0.000062 -0.000036 0.000020 Rot= 1.000000 0.000001 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 743. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 758 610. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2101. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3189 999. Error on total polarization charges = 0.00602 SCF Done: E(RPW6B95D3) = -1756.79213802 A.U. after 4 cycles NFock= 4 Conv=0.85D-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 -0.000000513 -0.000000094 -0.000000331 2 9 -0.000000967 0.000001170 0.000000430 3 9 0.000000359 -0.000000215 -0.000000066 4 8 -0.000000812 -0.000000054 -0.000000227 5 1 -0.000000914 0.000000246 -0.000000077 6 7 -0.000001322 -0.000000482 -0.000000500 7 7 -0.000000534 -0.000000514 -0.000000406 8 7 -0.000000685 -0.000000559 -0.000000441 9 7 0.000000331 0.000000068 0.000000106 10 7 0.000002010 0.000000148 0.000000552 11 6 -0.000000938 -0.000000491 -0.000000442 12 6 -0.000001203 -0.000000544 -0.000000577 13 6 -0.000000370 -0.000000590 -0.000000430 14 6 -0.000000323 -0.000000316 -0.000000187 15 6 -0.000000407 0.000000527 -0.000000068 16 6 -0.000000760 0.000000472 0.000000109 17 6 -0.000000612 0.000000819 0.000000283 18 6 -0.000000047 0.000001099 0.000000517 19 6 0.000000243 -0.000000182 0.000000406 20 6 0.000000046 0.000000517 0.000000032 21 6 0.000000042 -0.000000088 -0.000000101 22 6 -0.000000033 -0.000000137 -0.000000121 23 6 -0.000000305 -0.000000039 0.000000066 24 6 0.000000198 -0.000000081 0.000000099 25 6 0.000000637 0.000000014 0.000000127 26 6 0.000000504 0.000000011 0.000000151 27 6 0.000000902 0.000000068 0.000000214 28 6 0.000001340 0.000000094 0.000000343 29 6 0.000001418 0.000000031 0.000000367 30 6 0.000001067 0.000000067 0.000000293 31 6 0.000001748 0.000000061 0.000000320 32 1 -0.000000911 -0.000000450 -0.000000418 33 1 -0.000001399 -0.000000548 -0.000000585 34 1 -0.000001028 0.000000524 0.000000053 35 1 -0.000000131 0.000001068 0.000000565 36 1 0.000000380 -0.000000088 0.000000012 37 1 -0.000000441 -0.000000094 -0.000000054 38 1 0.000000187 -0.000000084 -0.000000000 39 1 0.000000815 0.000000013 0.000000185 40 1 0.000001799 0.000000103 0.000000441 41 1 0.000001144 0.000000058 0.000000246 42 1 -0.000000028 -0.000000687 -0.000000364 43 1 -0.000000487 -0.000000838 -0.000000521 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002010 RMS 0.000000599 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000474 RMS 0.000000059 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= 1.36D-12 DEPred=-9.71D-12 R=-1.41D-01 Trust test=-1.41D-01 RLast= 1.43D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 0 0 1 1 0 -1 1 0 Eigenvalues --- 0.00096 0.00342 0.00557 0.00669 0.01094 Eigenvalues --- 0.01190 0.01470 0.01532 0.01616 0.01839 Eigenvalues --- 0.01848 0.01880 0.01964 0.02085 0.02120 Eigenvalues --- 0.02122 0.02146 0.02182 0.02188 0.02218 Eigenvalues --- 0.02226 0.02233 0.02254 0.02259 0.02268 Eigenvalues --- 0.02306 0.02363 0.02428 0.02507 0.02530 Eigenvalues --- 0.02605 0.03423 0.04300 0.05294 0.05432 Eigenvalues --- 0.05609 0.06201 0.06383 0.07179 0.07478 Eigenvalues --- 0.08121 0.08156 0.09308 0.12738 0.13104 Eigenvalues --- 0.15481 0.15723 0.15839 0.15925 0.15978 Eigenvalues --- 0.16001 0.16004 0.16012 0.16036 0.16120 Eigenvalues --- 0.16225 0.16534 0.19815 0.21593 0.22058 Eigenvalues --- 0.22869 0.23070 0.23306 0.23541 0.23690 Eigenvalues --- 0.23926 0.24305 0.24789 0.24909 0.24929 Eigenvalues --- 0.25125 0.25721 0.25864 0.26249 0.26556 Eigenvalues --- 0.27576 0.30880 0.32866 0.34242 0.34719 Eigenvalues --- 0.34912 0.35416 0.35515 0.35797 0.35863 Eigenvalues --- 0.35884 0.35930 0.35977 0.36062 0.36262 Eigenvalues --- 0.36418 0.36510 0.37020 0.38587 0.39864 Eigenvalues --- 0.40527 0.41154 0.41709 0.42370 0.42996 Eigenvalues --- 0.43884 0.44740 0.45052 0.46127 0.46284 Eigenvalues --- 0.46857 0.47259 0.47509 0.47582 0.49509 Eigenvalues --- 0.49894 0.51444 0.52317 0.52684 0.53690 Eigenvalues --- 0.53949 0.54464 0.54554 0.56026 0.57022 Eigenvalues --- 0.60953 0.67575 1.28719 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 56 55 54 53 52 51 50 49 48 47 RFO step: Lambda=-3.40993694D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.40905 0.59095 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002515 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34424 0.00000 0.00000 0.00000 0.00000 3.34424 R2 3.19374 0.00000 0.00000 0.00000 0.00000 3.19374 R3 2.53761 -0.00000 0.00000 -0.00000 -0.00000 2.53761 R4 2.57882 -0.00000 0.00000 -0.00000 -0.00000 2.57882 R5 1.82276 0.00000 0.00000 -0.00000 0.00000 1.82276 R6 2.66387 -0.00000 -0.00000 -0.00000 -0.00000 2.66387 R7 2.56532 0.00000 -0.00000 0.00000 -0.00000 2.56532 R8 2.48643 -0.00000 -0.00000 -0.00000 -0.00000 2.48643 R9 2.55376 -0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48837 -0.00000 0.00000 -0.00000 -0.00000 2.48837 R11 2.54294 0.00000 0.00000 0.00000 0.00000 2.54294 R12 2.71707 -0.00000 -0.00000 -0.00000 -0.00000 2.71707 R13 2.52435 0.00000 0.00000 -0.00000 0.00000 2.52435 R14 2.53347 0.00000 -0.00000 0.00000 0.00000 2.53347 R15 2.18966 0.00000 -0.00000 0.00000 0.00000 2.18966 R16 2.03527 -0.00000 0.00000 -0.00000 -0.00000 2.03527 R17 2.03345 0.00000 -0.00000 0.00000 0.00000 2.03345 R18 2.91675 -0.00000 0.00000 -0.00000 -0.00000 2.91675 R19 2.04768 0.00000 0.00000 -0.00000 0.00000 2.04768 R20 2.05702 0.00000 0.00000 0.00000 0.00000 2.05702 R21 2.95420 0.00000 0.00000 0.00000 0.00000 2.95420 R22 2.77511 0.00000 -0.00000 -0.00000 -0.00000 2.77511 R23 2.63483 0.00000 0.00000 0.00000 0.00000 2.63483 R24 2.62753 -0.00000 -0.00000 -0.00000 -0.00000 2.62753 R25 2.61390 -0.00000 0.00000 -0.00000 -0.00000 2.61390 R26 2.03921 0.00000 0.00000 -0.00000 0.00000 2.03921 R27 2.63618 -0.00000 0.00000 0.00000 0.00000 2.63618 R28 2.59433 -0.00000 0.00000 -0.00000 -0.00000 2.59433 R29 2.04946 -0.00000 0.00000 -0.00000 -0.00000 2.04946 R30 2.57046 -0.00000 0.00000 -0.00000 -0.00000 2.57046 R31 2.61316 0.00000 -0.00000 0.00000 0.00000 2.61316 R32 2.04186 0.00000 -0.00000 0.00000 0.00000 2.04186 R33 2.63261 0.00000 -0.00000 -0.00000 -0.00000 2.63261 R34 2.03518 0.00000 0.00000 0.00000 0.00000 2.03518 R35 2.77465 0.00000 -0.00000 0.00000 -0.00000 2.77465 R36 2.64018 0.00000 -0.00000 0.00000 -0.00000 2.64018 R37 2.64122 0.00000 -0.00000 0.00000 -0.00000 2.64122 R38 2.61167 0.00000 0.00000 0.00000 0.00000 2.61167 R39 2.04217 0.00000 0.00000 0.00000 0.00000 2.04217 R40 2.64088 -0.00000 -0.00000 0.00000 -0.00000 2.64088 R41 2.04100 0.00000 -0.00000 0.00000 0.00000 2.04100 R42 2.64127 -0.00000 0.00000 -0.00000 0.00000 2.64127 R43 2.69881 -0.00000 0.00000 -0.00000 -0.00000 2.69881 R44 2.61109 -0.00000 -0.00000 0.00000 -0.00000 2.61109 R45 2.04124 -0.00000 -0.00000 0.00000 -0.00000 2.04124 R46 2.04053 0.00000 0.00000 0.00000 0.00000 2.04053 A1 1.55286 0.00000 -0.00000 0.00000 0.00000 1.55286 A2 1.89948 -0.00000 -0.00000 0.00000 -0.00000 1.89948 A3 1.78828 0.00000 -0.00000 0.00000 0.00000 1.78828 A4 1.78391 -0.00000 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D59 3.13999 0.00000 0.00000 -0.00000 0.00000 3.13999 D60 -0.06866 0.00000 0.00000 -0.00000 -0.00000 -0.06866 D61 0.07263 0.00000 0.00000 0.00000 0.00000 0.07263 D62 -3.13603 0.00000 0.00000 -0.00000 0.00000 -3.13603 D63 -3.10264 -0.00000 -0.00000 0.00000 -0.00000 -3.10264 D64 0.10828 -0.00000 -0.00000 0.00000 0.00000 0.10828 D65 0.10687 -0.00000 -0.00000 0.00000 0.00000 0.10687 D66 -2.96539 0.00000 -0.00000 0.00000 0.00000 -2.96539 D67 -0.04617 -0.00000 0.00000 -0.00000 -0.00000 -0.04617 D68 3.02264 -0.00000 0.00000 -0.00000 -0.00000 3.02264 D69 3.03001 -0.00000 0.00000 -0.00000 -0.00000 3.03001 D70 -0.05150 0.00000 0.00000 0.00000 0.00000 -0.05150 D71 0.09394 0.00000 0.00000 0.00000 0.00000 0.09394 D72 -3.10423 0.00000 -0.00000 0.00000 0.00000 -3.10423 D73 -3.07043 0.00000 0.00000 0.00000 0.00000 -3.07043 D74 0.01459 0.00000 -0.00000 0.00000 -0.00000 0.01459 D75 0.00762 -0.00000 0.00000 -0.00000 0.00000 0.00762 D76 3.13738 -0.00000 -0.00000 -0.00000 -0.00000 3.13737 D77 -3.12421 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-0.00000 -0.00000 -0.00119 D96 3.14154 -0.00000 -0.00000 -0.00000 -0.00000 3.14154 D97 3.13796 -0.00000 -0.00000 0.00000 -0.00000 3.13796 D98 -0.00250 -0.00000 -0.00000 -0.00000 -0.00000 -0.00250 D99 0.00142 -0.00000 0.00000 -0.00000 0.00000 0.00142 D100 -3.14100 -0.00000 0.00000 -0.00000 0.00000 -3.14100 D101 -3.14131 -0.00000 -0.00000 0.00000 -0.00000 -3.14131 D102 -0.00054 -0.00000 -0.00000 0.00000 -0.00000 -0.00054 D103 0.00073 0.00000 0.00000 0.00000 0.00000 0.00073 D104 3.14114 -0.00000 0.00000 -0.00000 0.00000 3.14114 D105 -3.14003 0.00000 0.00000 0.00000 0.00000 -3.14003 D106 0.00038 -0.00000 0.00000 -0.00000 0.00000 0.00038 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=-1.368867D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230419 5.330083 7.763597 2 9 0 -0.203581 7.355438 1.467818 3 9 0 3.054940 10.102379 4.835541 4 8 0 2.795741 5.892481 5.092400 5 1 0 1.848581 5.713663 5.056490 6 7 0 4.825372 6.250009 1.486282 7 7 0 4.794780 8.246442 2.543003 8 7 0 4.713262 7.233238 3.433530 9 7 0 1.924307 7.702738 8.770838 10 7 0 -0.168177 9.200036 15.905341 11 6 0 4.864256 7.603936 1.395708 12 6 0 4.719667 6.055150 2.783236 13 6 0 4.478087 7.503265 4.826039 14 6 0 2.992693 7.285279 5.184378 15 6 0 2.086296 8.055941 4.170265 16 6 0 1.291248 7.347097 3.270551 17 6 0 0.557315 8.048039 2.330703 18 6 0 0.529604 9.442649 2.312422 19 6 0 1.357723 10.111258 3.179561 20 6 0 2.141005 9.441474 4.067298 21 6 0 2.641614 7.810410 6.510102 22 6 0 2.259317 7.094468 7.629692 23 6 0 1.765546 5.490817 9.380487 24 6 0 1.654979 6.829082 9.751420 25 6 0 1.266452 7.316553 11.080808 26 6 0 1.070474 6.442318 12.152847 27 6 0 0.701251 6.922707 13.394990 28 6 0 0.523251 8.296111 13.582259 29 6 0 0.719698 9.179045 12.516707 30 6 0 1.088493 8.688657 11.278692 31 6 0 0.141664 8.795877 14.864533 32 1 0 4.952240 8.129952 0.460008 33 1 0 4.647779 5.110991 3.294406 34 1 0 1.281008 6.268626 3.235137 35 1 0 -0.185316 9.941271 1.667083 36 1 0 2.660967 8.883476 6.635187 37 1 0 1.585623 4.618594 9.986065 38 1 0 1.211436 5.378268 12.027268 39 1 0 0.551832 6.243779 14.221572 40 1 0 0.581603 10.239930 12.665832 41 1 0 1.242826 9.360573 10.447620 42 1 0 4.763427 8.531816 5.012635 43 1 0 5.075299 6.832089 5.440655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.047216 0.000000 3 F 5.659343 5.431869 0.000000 4 O 2.787682 4.926842 4.225684 0.000000 5 H 2.760681 4.448074 4.556858 0.964561 0.000000 6 N 6.854541 5.149047 5.403029 4.153470 4.679245 7 N 6.506589 5.189752 3.424511 4.004587 4.627384 8 N 5.341909 5.296631 3.598282 2.868164 3.626225 9 N 2.595714 7.614633 4.745859 4.191340 4.214088 10 N 9.328333 14.554926 11.564739 11.689501 11.572367 11 C 7.256550 5.074438 4.620421 4.568738 5.105757 12 C 5.614808 5.259224 4.833563 3.010015 3.677965 13 C 4.289986 5.763464 2.963247 2.344325 3.189057 14 C 3.325090 4.902439 2.839298 1.409658 1.948159 15 C 4.512550 3.610743 2.359825 2.456462 2.515585 16 C 5.013766 2.341886 3.626484 2.774625 2.483608 17 C 6.301023 1.342844 4.090558 4.157398 3.814000 18 C 7.037135 2.367988 3.630247 5.046518 4.814036 19 C 6.680915 3.600316 2.371265 4.850251 4.806521 20 C 5.529390 4.075037 1.364650 3.751648 3.867892 21 C 2.809333 5.807475 2.868469 2.389997 2.671748 22 C 1.769695 6.640984 4.181845 2.858387 2.949017 23 C 1.690053 8.364485 6.601938 4.428355 4.330532 24 C 2.555302 8.505843 6.069616 4.887231 4.829494 25 C 3.984870 9.724819 7.068443 6.342535 6.261034 26 C 4.674191 10.799391 8.418855 7.288949 7.175979 27 C 6.048752 11.969270 9.429441 8.624457 8.503455 28 C 6.750450 12.172626 9.283164 9.111496 9.006347 29 C 6.299908 11.236367 8.081226 8.380441 8.302896 30 C 4.993987 9.984998 6.883294 7.000250 6.938597 31 C 8.173000 13.478355 10.524962 10.534155 10.421676 32 H 8.281907 5.310183 5.160959 5.578155 6.049694 33 H 5.085794 5.648864 5.461335 2.696952 3.362092 34 H 4.721143 2.551192 4.517277 2.425970 1.986819 35 H 8.016626 2.593563 4.534792 6.083765 5.787701 36 H 3.753036 6.102642 2.208997 3.368145 3.633176 37 H 2.421021 9.124259 7.665422 5.199532 5.056583 38 H 4.384009 10.835749 8.799811 7.132098 7.007866 39 H 6.734830 12.824378 10.452365 9.407461 9.271532 40 H 7.131417 11.590183 8.212782 9.008862 8.943960 41 H 4.942082 9.313942 5.943860 6.566399 6.536909 42 H 4.922907 6.214561 2.327436 3.293059 4.054656 43 H 3.968051 6.627511 3.891376 2.490086 3.436593 6 7 8 9 10 6 N 0.000000 7 N 2.259058 0.000000 8 N 2.184281 1.351394 0.000000 9 N 7.974419 6.879038 6.040328 0.000000 10 N 15.541797 14.286090 13.536721 7.584295 0.000000 11 C 1.357510 1.316787 2.076760 7.940127 15.440284 12 C 1.315764 2.205701 1.345666 6.810284 14.351689 13 C 3.584025 2.421747 1.437812 4.703512 12.133332 14 C 4.255163 3.338894 2.455308 3.765424 11.340037 15 C 4.238832 3.165464 2.849662 4.616954 12.004316 16 C 4.108193 3.689565 3.427785 5.548009 12.853063 17 C 4.707682 4.247417 4.376303 6.592666 13.642736 18 C 5.415633 4.435742 4.862239 6.832542 13.612980 19 C 5.459032 3.961831 4.427995 6.114276 12.849287 20 C 4.904378 3.285438 3.448837 5.019308 12.063577 21 C 5.695825 4.534769 3.753685 2.374247 9.904368 22 C 6.711129 5.799140 4.863012 1.335828 8.877641 23 C 8.500435 7.970002 6.862315 2.299885 7.750568 24 C 8.871258 7.989276 7.030802 1.340654 6.842227 25 C 10.288750 9.284822 8.388583 2.432668 5.374177 26 C 11.309812 10.463003 9.482719 3.708864 4.818763 27 C 12.620549 11.673684 10.743527 4.846349 3.499141 28 C 13.000286 11.836959 11.030984 5.046268 2.586864 29 C 12.128730 10.814380 10.111322 4.202630 3.503085 30 C 10.761160 9.499705 8.763776 2.821339 4.821474 31 C 14.401256 13.182317 12.410044 6.442506 1.158718 32 H 2.145581 2.092183 3.114969 8.855551 16.307117 33 H 2.144345 3.227579 2.127810 6.642722 14.104942 34 H 3.952386 4.091137 3.570743 5.754520 13.085388 35 H 6.226162 5.333014 5.869399 7.741116 14.257549 36 H 6.175032 4.658856 4.145577 2.549082 9.697424 37 H 9.241418 8.880267 7.717138 3.332181 7.687864 38 H 11.177336 10.536511 9.463405 4.063948 5.616822 39 H 13.433198 12.585795 11.605102 5.807129 3.477492 40 H 12.606007 11.144350 10.552072 4.838510 3.483958 41 H 10.139815 8.737313 8.109683 2.454472 5.639452 42 H 4.200672 2.486263 2.045090 4.782475 11.975737 43 H 4.004790 3.236583 2.078591 4.666573 11.941980 11 12 13 14 15 11 C 0.000000 12 C 2.084437 0.000000 13 C 3.453467 2.515639 0.000000 14 C 4.237725 3.203301 1.543477 0.000000 15 C 3.952156 3.586315 2.540896 1.563297 0.000000 16 C 4.043191 3.696033 3.549630 2.561537 1.394291 17 C 4.429581 4.636978 4.679309 3.828358 2.392036 18 C 4.796919 5.408645 5.066556 4.355362 2.792459 19 C 4.665251 5.283157 4.387390 3.831263 2.395129 20 C 4.234388 4.445841 3.129584 2.573405 1.390430 21 C 5.580305 4.613976 2.510586 1.468524 2.417333 22 C 6.775532 5.533683 3.598684 2.560042 3.594719 23 C 8.821790 7.250450 5.670170 4.725814 5.816284 24 C 8.984308 7.651593 5.716978 4.780739 5.730664 25 C 10.335761 9.075546 7.033605 6.144004 6.998175 26 C 11.465521 10.062610 8.149819 7.277711 8.207148 27 C 12.719177 11.380231 9.382349 8.532076 9.396708 28 C 12.955133 11.800454 9.640577 8.811602 9.543920 29 C 11.972258 10.977200 8.722391 7.906700 8.531825 30 C 10.635149 9.606954 7.384527 6.537287 7.205947 31 C 14.322460 13.207098 11.011211 10.203709 10.894791 32 H 1.077018 3.123504 4.436190 5.183914 4.688829 33 H 3.141129 1.076057 2.845640 3.322474 4.000132 34 H 4.243373 3.474789 3.778441 2.786214 2.171969 35 H 5.570903 6.356618 6.137605 5.433727 3.870479 36 H 5.826134 5.203383 2.912030 2.183832 2.662874 37 H 9.667261 7.985404 6.581303 5.669855 6.774183 38 H 11.459789 9.910498 8.188059 7.323572 8.346724 39 H 13.599626 12.175465 10.260498 9.418779 10.327985 40 H 12.341203 11.502246 9.172474 8.397350 8.899920 41 H 9.906445 9.041960 6.746754 5.922044 6.466738 42 H 3.735410 3.332568 1.083584 2.172291 2.846590 43 H 4.123334 2.791412 1.088527 2.146697 3.470712 16 17 18 19 20 16 C 0.000000 17 C 1.383217 0.000000 18 C 2.426819 1.395005 0.000000 19 C 2.766457 2.370250 1.372861 0.000000 20 C 2.396520 2.732307 2.382478 1.360227 0.000000 21 C 3.540175 4.676339 4.974465 4.246738 2.979643 22 C 4.472482 5.646716 6.064588 5.451382 4.267680 23 C 6.403285 7.595964 8.191586 7.743790 6.631640 24 C 6.511705 7.599853 7.964665 7.351896 6.274556 25 C 7.810357 8.809217 9.052504 8.381433 7.380343 26 C 8.930988 9.965751 10.301868 9.698634 8.690056 27 C 10.150492 11.122300 11.366745 10.721605 9.768466 28 C 10.383726 11.254342 11.328010 10.592791 9.719232 29 C 9.443204 10.249889 10.209459 9.405232 8.572135 30 C 8.122267 8.986604 9.015257 8.227528 7.326576 31 C 11.740568 12.562998 12.574749 11.821489 10.999747 32 H 4.681333 4.777193 4.971350 4.923626 4.757696 33 H 4.033242 5.127072 6.056973 5.986679 5.063039 34 H 1.079101 2.123215 3.389754 3.843800 3.391025 35 H 3.388375 2.139210 1.084526 2.167361 3.379733 36 H 3.944283 4.863321 4.851977 3.891947 2.678764 37 H 7.254620 8.451217 9.125321 8.749274 7.655091 38 H 8.975675 10.078637 10.552834 10.035164 8.985258 39 H 11.031270 12.026976 12.331306 11.727441 10.763828 40 H 9.856135 10.565031 10.384193 9.518838 8.775196 41 H 7.454312 8.250880 8.166816 7.307628 6.443740 42 H 4.061336 5.011804 5.103531 4.177753 2.932276 43 H 4.392451 5.618053 6.104441 5.448474 4.159938 21 22 23 24 25 21 C 0.000000 22 C 1.382826 0.000000 23 C 3.793036 2.425034 0.000000 24 C 3.527406 2.222022 1.393115 0.000000 25 C 4.798575 3.597958 2.544308 1.468283 0.000000 26 C 6.015042 4.722031 3.012384 2.501616 1.397126 27 C 7.207962 5.974591 4.393093 3.767489 2.414540 28 C 7.398565 6.315926 5.202678 4.255386 2.787317 29 C 6.453388 5.531618 4.953050 3.747518 2.414461 30 C 5.091459 4.150598 3.779916 2.472142 1.397675 31 C 8.775957 7.728012 6.605693 5.683514 4.215462 32 H 6.484191 7.728417 9.833362 9.944572 11.271559 33 H 4.653199 5.332320 6.744770 7.321319 8.770743 34 H 3.867007 4.577251 6.213300 6.551024 7.915360 35 H 5.998910 7.045085 9.116414 8.856009 9.880030 36 H 1.080505 2.085884 4.455176 3.865677 4.915636 37 H 4.835817 3.483720 1.076972 2.223988 2.929047 38 H 6.196760 4.835500 2.706502 2.735155 2.157721 39 H 8.141762 6.862365 5.047391 4.641311 3.394985 40 H 6.931034 6.170199 5.894853 4.613006 3.395210 41 H 4.456867 3.756222 4.048089 2.657633 2.139977 42 H 2.695353 3.896861 6.108445 5.917587 7.108335 43 H 2.832606 3.576379 5.317496 5.502844 6.823002 26 27 28 29 30 26 C 0.000000 27 C 1.382035 0.000000 28 C 2.404001 1.397495 0.000000 29 C 2.783004 2.421319 1.397700 0.000000 30 C 2.410499 2.783389 2.404165 1.381727 0.000000 31 C 3.708796 2.445702 1.428146 2.448107 3.710288 32 H 12.435381 13.669020 13.850524 12.821037 11.501505 33 H 9.645803 10.994508 11.532417 10.818027 9.445477 34 H 8.921886 10.197381 10.571085 9.743365 8.401928 35 H 11.125238 12.142550 12.049067 10.913953 9.776229 36 H 6.239671 7.306165 7.292231 6.200659 4.906401 37 H 2.878592 4.208542 5.252179 5.286936 4.299237 38 H 1.080668 2.125146 3.377189 3.863582 3.396197 39 H 2.141969 1.080049 2.149792 3.398608 3.863415 40 H 3.863159 3.398522 2.149807 1.080178 2.141855 41 H 3.384334 3.863093 3.387746 2.141900 1.079801 42 H 8.305813 9.452745 9.564157 8.548786 7.265894 43 H 7.825859 9.078104 9.441940 8.634233 7.309183 31 32 33 34 35 31 C 0.000000 32 H 15.201165 0.000000 33 H 12.951884 4.152184 0.000000 34 H 11.955248 4.964254 3.560727 0.000000 35 H 13.251095 5.579641 7.024143 4.254083 0.000000 36 H 8.606782 6.629522 5.416629 4.505782 5.822569 37 H 6.582869 10.696238 7.375470 6.956323 10.033572 38 H 4.568866 12.464624 9.388437 8.837372 11.406372 39 H 2.663615 14.570582 11.724459 11.010634 13.108395 40 H 2.667043 13.135320 11.430811 10.256629 11.029499 41 H 4.586999 10.725044 8.990057 7.847389 8.914854 42 H 10.885326 4.574227 3.829846 4.517607 6.137535 43 H 10.816964 5.148439 2.784121 4.424753 7.181986 36 37 38 39 40 36 H 0.000000 37 H 5.529373 0.000000 38 H 6.592583 2.209894 0.000000 39 H 8.304799 4.652899 2.449317 0.000000 40 H 6.521688 6.307823 4.943704 4.288407 0.000000 41 H 4.095534 4.776705 4.284276 4.943136 2.476075 42 H 2.678932 7.081437 8.471515 10.381578 8.886886 43 H 3.385866 6.143139 7.773449 9.895068 9.165690 41 42 43 41 H 0.000000 42 H 6.528441 0.000000 43 H 6.793437 1.780319 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3366378 0.0584630 0.0557306 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.4822222941 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.4469763141 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-47478.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= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 575. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2156 415. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 575. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2334 1509. Error on total polarization charges = 0.00602 SCF Done: E(RPW6B95D3) = -1756.79213802 A.U. after 4 cycles NFock= 4 Conv=0.93D-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 -0.000000583 -0.000000094 -0.000000093 2 9 -0.000000987 0.000001112 0.000000381 3 9 0.000000543 -0.000000065 0.000000112 4 8 -0.000000840 -0.000000057 -0.000000220 5 1 -0.000000910 0.000000222 -0.000000078 6 7 -0.000001326 -0.000000471 -0.000000545 7 7 -0.000000530 -0.000000518 -0.000000393 8 7 -0.000000704 -0.000000563 -0.000000452 9 7 0.000000316 -0.000000123 0.000000134 10 7 0.000002041 0.000000109 0.000000448 11 6 -0.000000926 -0.000000514 -0.000000451 12 6 -0.000001180 -0.000000537 -0.000000547 13 6 -0.000000384 -0.000000607 -0.000000385 14 6 -0.000000388 -0.000000166 -0.000000206 15 6 -0.000000258 0.000000078 0.000000112 16 6 -0.000000706 0.000000522 0.000000097 17 6 -0.000000622 0.000000840 0.000000311 18 6 -0.000000236 0.000000725 0.000000351 19 6 0.000000135 0.000000728 0.000000266 20 6 0.000000076 0.000000106 0.000000108 21 6 -0.000000006 -0.000000133 -0.000000028 22 6 -0.000000051 -0.000000082 -0.000000011 23 6 -0.000000250 0.000000015 -0.000000084 24 6 0.000000260 -0.000000016 -0.000000057 25 6 0.000000616 -0.000000032 0.000000132 26 6 0.000000529 0.000000011 0.000000004 27 6 0.000000893 -0.000000179 0.000000138 28 6 0.000001375 0.000000020 0.000000235 29 6 0.000001500 0.000000196 0.000000199 30 6 0.000001122 -0.000000029 0.000000196 31 6 0.000001619 0.000000236 0.000000764 32 1 -0.000000914 -0.000000443 -0.000000434 33 1 -0.000001393 -0.000000544 -0.000000585 34 1 -0.000001035 0.000000532 0.000000063 35 1 -0.000000139 0.000001108 0.000000552 36 1 0.000000361 -0.000000124 0.000000002 37 1 -0.000000406 0.000000035 -0.000000150 38 1 0.000000123 -0.000000009 0.000000019 39 1 0.000000764 0.000000011 0.000000216 40 1 0.000001826 0.000000154 0.000000483 41 1 0.000001180 0.000000050 0.000000308 42 1 -0.000000015 -0.000000680 -0.000000373 43 1 -0.000000490 -0.000000824 -0.000000539 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002041 RMS 0.000000596 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 0.000000051 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= 7.73D-12 DEPred=-1.37D-11 R=-5.65D-01 Trust test=-5.65D-01 RLast= 8.51D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 0 0 1 1 0 -1 1 0 Eigenvalues --- 0.00066 0.00410 0.00552 0.00682 0.01105 Eigenvalues --- 0.01199 0.01474 0.01525 0.01616 0.01832 Eigenvalues --- 0.01841 0.01880 0.01957 0.02082 0.02107 Eigenvalues --- 0.02120 0.02123 0.02182 0.02188 0.02217 Eigenvalues --- 0.02226 0.02231 0.02254 0.02258 0.02266 Eigenvalues --- 0.02306 0.02366 0.02430 0.02507 0.02530 Eigenvalues --- 0.02603 0.03418 0.04297 0.05325 0.05435 Eigenvalues --- 0.05609 0.06248 0.06392 0.07217 0.07490 Eigenvalues --- 0.08126 0.08167 0.09312 0.12724 0.13093 Eigenvalues --- 0.15510 0.15738 0.15849 0.15921 0.15980 Eigenvalues --- 0.16002 0.16003 0.16012 0.16039 0.16119 Eigenvalues --- 0.16219 0.16526 0.19848 0.21695 0.22059 Eigenvalues --- 0.22864 0.23069 0.23311 0.23538 0.23682 Eigenvalues --- 0.23929 0.24307 0.24800 0.24912 0.24933 Eigenvalues --- 0.25127 0.25727 0.25863 0.26251 0.26554 Eigenvalues --- 0.27588 0.30947 0.32861 0.34222 0.34693 Eigenvalues --- 0.34912 0.35418 0.35518 0.35798 0.35865 Eigenvalues --- 0.35883 0.35936 0.35977 0.36059 0.36264 Eigenvalues --- 0.36424 0.36515 0.37048 0.38621 0.39861 Eigenvalues --- 0.40601 0.41111 0.41710 0.42386 0.42997 Eigenvalues --- 0.43825 0.44761 0.45106 0.46134 0.46309 Eigenvalues --- 0.46854 0.47260 0.47510 0.47635 0.49589 Eigenvalues --- 0.49853 0.51450 0.52321 0.52670 0.53785 Eigenvalues --- 0.53942 0.54482 0.54558 0.55968 0.57035 Eigenvalues --- 0.60974 0.67544 1.28716 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 57 56 55 54 53 52 51 50 49 48 RFO step: Lambda=-4.20102013D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.40239 0.59761 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001544 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34424 -0.00000 -0.00000 0.00000 -0.00000 3.34424 R2 3.19374 -0.00000 -0.00000 0.00000 0.00000 3.19374 R3 2.53761 0.00000 0.00000 -0.00000 -0.00000 2.53761 R4 2.57882 0.00000 0.00000 -0.00000 -0.00000 2.57882 R5 1.82276 0.00000 -0.00000 0.00000 0.00000 1.82276 R6 2.66387 -0.00000 0.00000 -0.00000 0.00000 2.66387 R7 2.56532 -0.00000 0.00000 0.00000 0.00000 2.56532 R8 2.48643 0.00000 0.00000 -0.00000 -0.00000 2.48643 R9 2.55376 0.00000 -0.00000 0.00000 0.00000 2.55376 R10 2.48837 0.00000 0.00000 -0.00000 0.00000 2.48837 R11 2.54294 0.00000 -0.00000 0.00000 0.00000 2.54294 R12 2.71707 0.00000 0.00000 -0.00000 -0.00000 2.71707 R13 2.52435 -0.00000 -0.00000 0.00000 -0.00000 2.52435 R14 2.53347 -0.00000 -0.00000 0.00000 0.00000 2.53347 R15 2.18966 -0.00000 -0.00000 0.00000 -0.00000 2.18966 R16 2.03527 0.00000 0.00000 -0.00000 -0.00000 2.03527 R17 2.03345 0.00000 -0.00000 0.00000 0.00000 2.03345 R18 2.91675 -0.00000 0.00000 -0.00000 -0.00000 2.91675 R19 2.04768 0.00000 -0.00000 0.00000 0.00000 2.04768 R20 2.05702 -0.00000 -0.00000 0.00000 0.00000 2.05702 R21 2.95420 -0.00000 -0.00000 0.00000 0.00000 2.95420 R22 2.77511 0.00000 0.00000 0.00000 0.00000 2.77511 R23 2.63483 0.00000 -0.00000 0.00000 0.00000 2.63483 R24 2.62753 0.00000 0.00000 -0.00000 -0.00000 2.62753 R25 2.61390 -0.00000 0.00000 -0.00000 -0.00000 2.61390 R26 2.03921 -0.00000 -0.00000 0.00000 0.00000 2.03921 R27 2.63618 -0.00000 -0.00000 0.00000 -0.00000 2.63618 R28 2.59433 0.00000 0.00000 -0.00000 -0.00000 2.59433 R29 2.04946 0.00000 0.00000 -0.00000 -0.00000 2.04946 R30 2.57046 0.00000 0.00000 -0.00000 -0.00000 2.57046 R31 2.61316 -0.00000 -0.00000 0.00000 0.00000 2.61316 R32 2.04186 0.00000 -0.00000 0.00000 0.00000 2.04186 R33 2.63261 -0.00000 0.00000 -0.00000 -0.00000 2.63261 R34 2.03518 -0.00000 -0.00000 0.00000 -0.00000 2.03518 R35 2.77465 -0.00000 0.00000 -0.00000 0.00000 2.77465 R36 2.64018 -0.00000 0.00000 -0.00000 0.00000 2.64018 R37 2.64122 -0.00000 0.00000 -0.00000 0.00000 2.64122 R38 2.61167 0.00000 -0.00000 0.00000 -0.00000 2.61167 R39 2.04217 -0.00000 -0.00000 0.00000 -0.00000 2.04217 R40 2.64088 0.00000 0.00000 0.00000 0.00000 2.64088 R41 2.04100 0.00000 -0.00000 0.00000 0.00000 2.04100 R42 2.64127 0.00000 -0.00000 0.00000 0.00000 2.64127 R43 2.69881 0.00000 0.00000 0.00000 0.00000 2.69881 R44 2.61109 0.00000 0.00000 0.00000 0.00000 2.61109 R45 2.04124 0.00000 0.00000 0.00000 0.00000 2.04124 R46 2.04053 -0.00000 -0.00000 0.00000 -0.00000 2.04053 A1 1.55286 -0.00000 -0.00000 0.00000 -0.00000 1.55286 A2 1.89948 0.00000 0.00000 -0.00000 -0.00000 1.89948 A3 1.78828 -0.00000 -0.00000 0.00000 -0.00000 1.78828 A4 1.78391 -0.00000 0.00000 -0.00000 -0.00000 1.78391 A5 1.91521 -0.00000 0.00000 0.00000 0.00000 1.91521 A6 2.10281 -0.00000 0.00000 0.00000 0.00000 2.10281 A7 2.25650 0.00000 0.00000 -0.00000 -0.00000 2.25650 A8 1.95894 -0.00000 0.00000 -0.00000 0.00000 1.95894 A9 2.01197 0.00000 -0.00000 0.00000 0.00000 2.01197 A10 2.15007 -0.00000 -0.00000 0.00000 -0.00000 2.15007 A11 2.12112 -0.00000 0.00000 -0.00000 -0.00000 2.12112 A12 1.92524 0.00000 0.00000 -0.00000 -0.00000 1.92524 A13 2.21875 -0.00000 0.00000 0.00000 0.00000 2.21875 A14 2.13919 -0.00000 -0.00000 -0.00000 -0.00000 2.13919 A15 1.93450 0.00000 0.00000 -0.00000 -0.00000 1.93450 A16 1.87756 -0.00000 -0.00000 0.00000 0.00000 1.87756 A17 1.91910 0.00000 -0.00000 0.00000 0.00000 1.91910 A18 1.92570 -0.00000 0.00000 0.00000 0.00000 1.92570 A19 1.88581 0.00000 0.00000 -0.00000 -0.00000 1.88581 A20 1.92151 0.00000 0.00000 -0.00000 -0.00000 1.92151 A21 1.83263 0.00000 -0.00000 0.00000 -0.00000 1.83263 A22 1.94308 -0.00000 -0.00000 -0.00000 -0.00000 1.94308 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0.00000 0.09000 D59 3.13999 -0.00000 -0.00000 0.00000 -0.00000 3.13999 D60 -0.06866 -0.00000 0.00000 -0.00000 -0.00000 -0.06866 D61 0.07263 -0.00000 -0.00000 0.00000 0.00000 0.07263 D62 -3.13603 -0.00000 -0.00000 0.00000 -0.00000 -3.13603 D63 -3.10264 -0.00000 0.00000 -0.00000 -0.00000 -3.10264 D64 0.10828 0.00000 -0.00000 0.00000 0.00000 0.10829 D65 0.10687 0.00000 -0.00000 0.00000 0.00000 0.10687 D66 -2.96539 0.00000 -0.00000 0.00000 0.00000 -2.96539 D67 -0.04617 0.00000 0.00000 -0.00000 -0.00000 -0.04617 D68 3.02264 0.00000 0.00000 -0.00000 -0.00000 3.02264 D69 3.03001 0.00000 0.00000 -0.00000 -0.00000 3.03001 D70 -0.05150 -0.00000 -0.00000 0.00000 -0.00000 -0.05150 D71 0.09394 -0.00000 -0.00000 0.00000 -0.00000 0.09394 D72 -3.10423 -0.00000 -0.00000 0.00000 0.00000 -3.10423 D73 -3.07043 -0.00000 -0.00000 0.00000 -0.00000 -3.07043 D74 0.01459 -0.00000 0.00000 0.00000 0.00000 0.01459 D75 0.00762 0.00000 -0.00000 0.00000 -0.00000 0.00762 D76 3.13737 0.00000 0.00000 0.00000 0.00000 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-0.00583 D95 -0.00119 0.00000 0.00000 -0.00000 0.00000 -0.00119 D96 3.14154 0.00000 0.00000 -0.00000 -0.00000 3.14154 D97 3.13796 0.00000 0.00000 0.00000 0.00000 3.13796 D98 -0.00250 0.00000 0.00000 0.00000 0.00000 -0.00250 D99 0.00142 0.00000 -0.00000 -0.00000 -0.00000 0.00142 D100 -3.14100 0.00000 -0.00000 0.00000 0.00000 -3.14100 D101 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D102 -0.00054 0.00000 0.00000 0.00000 0.00000 -0.00054 D103 0.00073 -0.00000 -0.00000 0.00000 -0.00000 0.00073 D104 3.14114 0.00000 -0.00000 0.00000 -0.00000 3.14114 D105 -3.14003 -0.00000 -0.00000 -0.00000 -0.00000 -3.14003 D106 0.00038 0.00000 -0.00000 -0.00000 -0.00000 0.00038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000094 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-1.431680D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230426 5.330083 7.763598 2 9 0 -0.203582 7.355425 1.467819 3 9 0 3.054932 10.102381 4.835539 4 8 0 2.795748 5.892481 5.092401 5 1 0 1.848588 5.713660 5.056492 6 7 0 4.825375 6.250015 1.486281 7 7 0 4.794777 8.246448 2.543002 8 7 0 4.713263 7.233245 3.433529 9 7 0 1.924307 7.702738 8.770838 10 7 0 -0.168177 9.200037 15.905340 11 6 0 4.864254 7.603942 1.395707 12 6 0 4.719671 6.055156 2.783236 13 6 0 4.478087 7.503271 4.826038 14 6 0 2.992694 7.285280 5.184378 15 6 0 2.086294 8.055938 4.170265 16 6 0 1.291248 7.347091 3.270552 17 6 0 0.557312 8.048029 2.330704 18 6 0 0.529597 9.442639 2.312422 19 6 0 1.357713 10.111252 3.179560 20 6 0 2.140998 9.441472 4.067297 21 6 0 2.641614 7.810411 6.510102 22 6 0 2.259320 7.094468 7.629693 23 6 0 1.765551 5.490816 9.380488 24 6 0 1.654981 6.829081 9.751420 25 6 0 1.266452 7.316553 11.080808 26 6 0 1.070447 6.442316 12.152840 27 6 0 0.701224 6.922705 13.394984 28 6 0 0.523251 8.296112 13.582258 29 6 0 0.719725 9.179048 12.516713 30 6 0 1.088519 8.688659 11.278698 31 6 0 0.141664 8.795879 14.864533 32 1 0 4.952235 8.129958 0.460007 33 1 0 4.647788 5.110997 3.294407 34 1 0 1.281012 6.268619 3.235138 35 1 0 -0.185326 9.941258 1.667084 36 1 0 2.660964 8.883477 6.635186 37 1 0 1.585633 4.618593 9.986066 38 1 0 1.211386 5.378264 12.027256 39 1 0 0.551783 6.243775 14.221559 40 1 0 0.581651 10.239934 12.665844 41 1 0 1.242874 9.360577 10.447632 42 1 0 4.763424 8.531823 5.012634 43 1 0 5.075302 6.832098 5.440654 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.047214 0.000000 3 F 5.659343 5.431870 0.000000 4 O 2.787682 4.926842 4.225684 0.000000 5 H 2.760680 4.448074 4.556858 0.964561 0.000000 6 N 6.854541 5.149046 5.403029 4.153470 4.679246 7 N 6.506589 5.189752 3.424510 4.004587 4.627383 8 N 5.341910 5.296631 3.598282 2.868164 3.626225 9 N 2.595714 7.614632 4.745859 4.191340 4.214088 10 N 9.328334 14.554926 11.564738 11.689501 11.572368 11 C 7.256550 5.074438 4.620421 4.568737 5.105757 12 C 5.614809 5.259224 4.833563 3.010015 3.677966 13 C 4.289986 5.763464 2.963247 2.344325 3.189057 14 C 3.325090 4.902439 2.839298 1.409658 1.948159 15 C 4.512549 3.610743 2.359825 2.456462 2.515585 16 C 5.013765 2.341886 3.626484 2.774625 2.483608 17 C 6.301022 1.342844 4.090558 4.157398 3.814000 18 C 7.037134 2.367988 3.630247 5.046518 4.814036 19 C 6.680914 3.600316 2.371265 4.850250 4.806521 20 C 5.529390 4.075037 1.364650 3.751648 3.867892 21 C 2.809333 5.807475 2.868470 2.389997 2.671748 22 C 1.769695 6.640984 4.181846 2.858387 2.949016 23 C 1.690053 8.364483 6.601939 4.428355 4.330531 24 C 2.555302 8.505841 6.069616 4.887231 4.829493 25 C 3.984870 9.724817 7.068443 6.342535 6.261034 26 C 4.674191 10.799379 8.418857 7.288949 7.175974 27 C 6.048753 11.969259 9.429442 8.624457 8.503451 28 C 6.750451 12.172625 9.283163 9.111496 9.006347 29 C 6.299909 11.236376 8.081223 8.380441 8.302900 30 C 4.993988 9.985008 6.883291 7.000251 6.938601 31 C 8.173001 13.478354 10.524961 10.534155 10.421676 32 H 8.281907 5.310182 5.160958 5.578155 6.049694 33 H 5.085795 5.648864 5.461335 2.696953 3.362093 34 H 4.721142 2.551192 4.517277 2.425969 1.986819 35 H 8.016625 2.593563 4.534792 6.083765 5.787701 36 H 3.753036 6.102642 2.208997 3.368146 3.633176 37 H 2.421021 9.124257 7.665422 5.199532 5.056582 38 H 4.384010 10.835728 8.799815 7.132099 7.007858 39 H 6.734830 12.824361 10.452367 9.407461 9.271526 40 H 7.131417 11.590200 8.212778 9.008863 8.943966 41 H 4.942083 9.313963 5.943856 6.566400 6.536917 42 H 4.922908 6.214561 2.327437 3.293059 4.054656 43 H 3.968052 6.627511 3.891377 2.490086 3.436593 6 7 8 9 10 6 N 0.000000 7 N 2.259058 0.000000 8 N 2.184281 1.351394 0.000000 9 N 7.974419 6.879038 6.040328 0.000000 10 N 15.541797 14.286089 13.536721 7.584294 0.000000 11 C 1.357510 1.316787 2.076760 7.940126 15.440283 12 C 1.315764 2.205701 1.345666 6.810284 14.351689 13 C 3.584025 2.421747 1.437812 4.703512 12.133331 14 C 4.255163 3.338894 2.455308 3.765424 11.340037 15 C 4.238832 3.165463 2.849662 4.616954 12.004316 16 C 4.108193 3.689564 3.427785 5.548009 12.853063 17 C 4.707682 4.247416 4.376303 6.592665 13.642735 18 C 5.415632 4.435741 4.862239 6.832541 13.612978 19 C 5.459031 3.961831 4.427995 6.114275 12.849286 20 C 4.904378 3.285437 3.448837 5.019308 12.063575 21 C 5.695825 4.534768 3.753685 2.374247 9.904367 22 C 6.711129 5.799140 4.863012 1.335828 8.877641 23 C 8.500436 7.970002 6.862316 2.299885 7.750569 24 C 8.871259 7.989277 7.030803 1.340654 6.842227 25 C 10.288750 9.284822 8.388583 2.432668 5.374178 26 C 11.309816 10.463007 9.482725 3.708865 4.818763 27 C 12.620552 11.673688 10.743532 4.846350 3.499142 28 C 13.000286 11.836959 11.030984 5.046268 2.586864 29 C 12.128727 10.814375 10.111317 4.202629 3.503085 30 C 10.761157 9.499700 8.763771 2.821338 4.821474 31 C 14.401256 13.182316 12.410044 6.442506 1.158718 32 H 2.145581 2.092183 3.114969 8.855551 16.307116 33 H 2.144345 3.227579 2.127810 6.642723 14.104943 34 H 3.952386 4.091137 3.570743 5.754519 13.085388 35 H 6.226162 5.333014 5.869399 7.741115 14.257547 36 H 6.175032 4.658855 4.145576 2.549082 9.697423 37 H 9.241418 8.880267 7.717138 3.332181 7.687866 38 H 11.177343 10.536520 9.463416 4.063950 5.616822 39 H 13.433203 12.585802 11.605109 5.807130 3.477492 40 H 12.606001 11.144342 10.552063 4.838508 3.483959 41 H 10.139809 8.737304 8.109672 2.454470 5.639452 42 H 4.200672 2.486263 2.045090 4.782475 11.975736 43 H 4.004790 3.236583 2.078591 4.666574 11.941980 11 12 13 14 15 11 C 0.000000 12 C 2.084437 0.000000 13 C 3.453467 2.515639 0.000000 14 C 4.237724 3.203301 1.543477 0.000000 15 C 3.952156 3.586315 2.540896 1.563297 0.000000 16 C 4.043190 3.696033 3.549630 2.561537 1.394291 17 C 4.429580 4.636978 4.679309 3.828358 2.392036 18 C 4.796919 5.408645 5.066557 4.355362 2.792459 19 C 4.665250 5.283157 4.387390 3.831262 2.395128 20 C 4.234387 4.445841 3.129584 2.573405 1.390430 21 C 5.580304 4.613976 2.510586 1.468524 2.417333 22 C 6.775532 5.533683 3.598685 2.560042 3.594719 23 C 8.821791 7.250451 5.670171 4.725815 5.816283 24 C 8.984308 7.651593 5.716979 4.780740 5.730663 25 C 10.335761 9.075547 7.033606 6.144004 6.998174 26 C 11.465525 10.062615 8.149826 7.277712 8.207145 27 C 12.719180 11.380235 9.382355 8.532077 9.396705 28 C 12.955132 11.800454 9.640577 8.811602 9.543920 29 C 11.972254 10.977197 8.722385 7.906699 8.531827 30 C 10.635145 9.606950 7.384520 6.537285 7.205950 31 C 14.322459 13.207098 11.011211 10.203709 10.894790 32 H 1.077018 3.123504 4.436190 5.183913 4.688829 33 H 3.141129 1.076057 2.845640 3.322474 4.000132 34 H 4.243373 3.474789 3.778441 2.786214 2.171969 35 H 5.570902 6.356618 6.137605 5.433727 3.870479 36 H 5.826134 5.203383 2.912030 2.183832 2.662874 37 H 9.667261 7.985404 6.581303 5.669855 6.774182 38 H 11.459796 9.910507 8.188072 7.323575 8.346718 39 H 13.599631 12.175472 10.260507 9.418781 10.327980 40 H 12.341197 11.502240 9.172464 8.397348 8.899924 41 H 9.906438 9.041952 6.746741 5.922041 6.466744 42 H 3.735411 3.332568 1.083584 2.172291 2.846590 43 H 4.123334 2.791412 1.088527 2.146697 3.470712 16 17 18 19 20 16 C 0.000000 17 C 1.383217 0.000000 18 C 2.426819 1.395005 0.000000 19 C 2.766457 2.370250 1.372861 0.000000 20 C 2.396520 2.732307 2.382478 1.360227 0.000000 21 C 3.540175 4.676339 4.974465 4.246737 2.979643 22 C 4.472482 5.646716 6.064588 5.451382 4.267680 23 C 6.403284 7.595962 8.191584 7.743789 6.631639 24 C 6.511704 7.599852 7.964664 7.351895 6.274556 25 C 7.810356 8.809215 9.052503 8.381432 7.380342 26 C 8.930981 9.965741 10.301859 9.698627 8.690053 27 C 10.150485 11.122291 11.366737 10.721599 9.768463 28 C 10.383726 11.254341 11.328009 10.592790 9.719231 29 C 9.443210 10.249896 10.209466 9.405236 8.572136 30 C 8.122273 8.986612 9.015265 8.227532 7.326578 31 C 11.740568 12.562998 12.574748 11.821488 10.999746 32 H 4.681332 4.777193 4.971349 4.923625 4.757695 33 H 4.033243 5.127073 6.056973 5.986679 5.063039 34 H 1.079101 2.123215 3.389754 3.843799 3.391025 35 H 3.388375 2.139210 1.084526 2.167361 3.379733 36 H 3.944283 4.863321 4.851977 3.891947 2.678764 37 H 7.254619 8.451216 9.125319 8.749273 7.655091 38 H 8.975663 10.078620 10.552819 10.035154 8.985253 39 H 11.031260 12.026962 12.331293 11.727432 10.763824 40 H 9.856145 10.565044 10.384206 9.518845 8.775199 41 H 7.454324 8.250897 8.166832 7.307638 6.443745 42 H 4.061336 5.011805 5.103531 4.177754 2.932276 43 H 4.392451 5.618053 6.104441 5.448474 4.159938 21 22 23 24 25 21 C 0.000000 22 C 1.382826 0.000000 23 C 3.793036 2.425034 0.000000 24 C 3.527407 2.222022 1.393115 0.000000 25 C 4.798575 3.597958 2.544308 1.468283 0.000000 26 C 6.015043 4.722031 3.012384 2.501617 1.397126 27 C 7.207963 5.974591 4.393094 3.767489 2.414540 28 C 7.398565 6.315926 5.202679 4.255386 2.787317 29 C 6.453387 5.531617 4.953051 3.747518 2.414461 30 C 5.091457 4.150597 3.779917 2.472142 1.397675 31 C 8.775956 7.728012 6.605694 5.683515 4.215462 32 H 6.484191 7.728417 9.833362 9.944573 11.271559 33 H 4.653199 5.332321 6.744771 7.321320 8.770744 34 H 3.867007 4.577250 6.213299 6.551023 7.915359 35 H 5.998910 7.045084 9.116412 8.856008 9.880028 36 H 1.080505 2.085884 4.455176 3.865677 4.915635 37 H 4.835817 3.483720 1.076972 2.223989 2.929048 38 H 6.196764 4.835502 2.706501 2.735155 2.157721 39 H 8.141764 6.862366 5.047390 4.641312 3.394985 40 H 6.931031 6.170198 5.894854 4.613006 3.395210 41 H 4.456864 3.756220 4.048090 2.657633 2.139977 42 H 2.695353 3.896861 6.108446 5.917588 7.108336 43 H 2.832606 3.576379 5.317497 5.502846 6.823004 26 27 28 29 30 26 C 0.000000 27 C 1.382035 0.000000 28 C 2.404001 1.397495 0.000000 29 C 2.783004 2.421319 1.397700 0.000000 30 C 2.410499 2.783389 2.404165 1.381727 0.000000 31 C 3.708796 2.445703 1.428146 2.448107 3.710288 32 H 12.435383 13.669022 13.850523 12.821033 11.501501 33 H 9.645808 10.994512 11.532417 10.818024 9.445473 34 H 8.921878 10.197374 10.571084 9.743370 8.401934 35 H 11.125226 12.142540 12.049065 10.913961 9.776238 36 H 6.239673 7.306166 7.292231 6.200656 4.906398 37 H 2.878592 4.208542 5.252180 5.286938 4.299239 38 H 1.080668 2.125146 3.377189 3.863582 3.396197 39 H 2.141969 1.080049 2.149792 3.398608 3.863415 40 H 3.863159 3.398522 2.149807 1.080178 2.141855 41 H 3.384334 3.863093 3.387746 2.141899 1.079801 42 H 8.305821 9.452752 9.564157 8.548778 7.265885 43 H 7.825870 9.078113 9.441940 8.634225 7.309174 31 32 33 34 35 31 C 0.000000 32 H 15.201165 0.000000 33 H 12.951885 4.152184 0.000000 34 H 11.955248 4.964253 3.560727 0.000000 35 H 13.251093 5.579640 7.024144 4.254083 0.000000 36 H 8.606782 6.629521 5.416629 4.505782 5.822569 37 H 6.582871 10.696238 7.375470 6.956321 10.033570 38 H 4.568866 12.464630 9.388447 8.837359 11.406353 39 H 2.663615 14.570586 11.724466 11.010624 13.108378 40 H 2.667043 13.135314 11.430805 10.256639 11.029514 41 H 4.586999 10.725038 8.990050 7.847402 8.914874 42 H 10.885325 4.574227 3.829846 4.517607 6.137536 43 H 10.816964 5.148439 2.784121 4.424753 7.181986 36 37 38 39 40 36 H 0.000000 37 H 5.529373 0.000000 38 H 6.592588 2.209890 0.000000 39 H 8.304802 4.652898 2.449317 0.000000 40 H 6.521683 6.307826 4.943704 4.288407 0.000000 41 H 4.095528 4.776708 4.284276 4.943136 2.476075 42 H 2.678932 7.081438 8.471531 10.381589 8.886872 43 H 3.385866 6.143140 7.773468 9.895082 9.165676 41 42 43 41 H 0.000000 42 H 6.528424 0.000000 43 H 6.793419 1.780319 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3366377 0.0584630 0.0557307 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.4822357370 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.4469897566 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-47478.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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2652. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2057 668. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 122. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3165 986. Error on total polarization charges = 0.00602 SCF Done: E(RPW6B95D3) = -1756.79213802 A.U. after 5 cycles NFock= 5 Conv=0.51D-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 -0.000000601 -0.000000043 -0.000000083 2 9 -0.000001021 0.000001085 0.000000341 3 9 0.000000467 -0.000000127 0.000000045 4 8 -0.000000881 -0.000000061 -0.000000216 5 1 -0.000000877 0.000000227 -0.000000082 6 7 -0.000001335 -0.000000477 -0.000000541 7 7 -0.000000517 -0.000000534 -0.000000377 8 7 -0.000000710 -0.000000583 -0.000000453 9 7 0.000000354 -0.000000149 0.000000049 10 7 0.000002028 0.000000125 0.000000489 11 6 -0.000000924 -0.000000507 -0.000000466 12 6 -0.000001176 -0.000000521 -0.000000534 13 6 -0.000000365 -0.000000575 -0.000000370 14 6 -0.000000420 -0.000000166 -0.000000099 15 6 -0.000000255 0.000000162 0.000000106 16 6 -0.000000654 0.000000503 0.000000159 17 6 -0.000000663 0.000000731 0.000000283 18 6 -0.000000283 0.000000710 0.000000290 19 6 0.000000229 0.000000942 0.000000352 20 6 0.000000176 0.000000033 0.000000196 21 6 -0.000000035 -0.000000147 0.000000040 22 6 -0.000000013 -0.000000031 -0.000000101 23 6 -0.000000234 -0.000000025 -0.000000128 24 6 0.000000256 0.000000014 -0.000000032 25 6 0.000000612 -0.000000003 0.000000133 26 6 0.000000528 -0.000000001 0.000000080 27 6 0.000000879 0.000000039 0.000000209 28 6 0.000001348 0.000000065 0.000000318 29 6 0.000001444 0.000000068 0.000000356 30 6 0.000001083 0.000000022 0.000000256 31 6 0.000001727 0.000000094 0.000000405 32 1 -0.000000913 -0.000000441 -0.000000440 33 1 -0.000001398 -0.000000535 -0.000000589 34 1 -0.000001042 0.000000532 0.000000056 35 1 -0.000000171 0.000001135 0.000000515 36 1 0.000000370 -0.000000195 -0.000000013 37 1 -0.000000418 0.000000020 -0.000000136 38 1 0.000000163 -0.000000022 0.000000019 39 1 0.000000812 0.000000024 0.000000175 40 1 0.000001802 0.000000099 0.000000445 41 1 0.000001146 0.000000041 0.000000289 42 1 -0.000000022 -0.000000715 -0.000000385 43 1 -0.000000497 -0.000000813 -0.000000558 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002028 RMS 0.000000595 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000303 RMS 0.000000039 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= 2.59D-11 DEPred=-1.43D-11 R=-1.81D+00 Trust test=-1.81D+00 RLast= 5.13D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 0 0 1 1 0 -1 1 0 Eigenvalues --- 0.00079 0.00363 0.00565 0.00675 0.01085 Eigenvalues --- 0.01188 0.01464 0.01532 0.01617 0.01840 Eigenvalues --- 0.01849 0.01880 0.01957 0.02085 0.02120 Eigenvalues --- 0.02122 0.02139 0.02182 0.02188 0.02217 Eigenvalues --- 0.02227 0.02232 0.02254 0.02259 0.02270 Eigenvalues --- 0.02306 0.02363 0.02430 0.02508 0.02530 Eigenvalues --- 0.02604 0.03424 0.04299 0.05306 0.05438 Eigenvalues --- 0.05611 0.06225 0.06400 0.07159 0.07480 Eigenvalues --- 0.08122 0.08154 0.09304 0.12723 0.13095 Eigenvalues --- 0.15484 0.15713 0.15847 0.15921 0.15977 Eigenvalues --- 0.16001 0.16004 0.16012 0.16034 0.16119 Eigenvalues --- 0.16213 0.16535 0.19808 0.21507 0.22059 Eigenvalues --- 0.22864 0.23070 0.23309 0.23549 0.23695 Eigenvalues --- 0.23932 0.24327 0.24802 0.24906 0.24930 Eigenvalues --- 0.25129 0.25759 0.25864 0.26249 0.26594 Eigenvalues --- 0.27581 0.30914 0.32864 0.34287 0.34668 Eigenvalues --- 0.34914 0.35416 0.35515 0.35797 0.35859 Eigenvalues --- 0.35883 0.35932 0.35977 0.36058 0.36261 Eigenvalues --- 0.36426 0.36525 0.37051 0.38550 0.39883 Eigenvalues --- 0.40451 0.41145 0.41726 0.42353 0.42998 Eigenvalues --- 0.43829 0.44819 0.45067 0.46143 0.46325 Eigenvalues --- 0.46849 0.47263 0.47504 0.47666 0.49607 Eigenvalues --- 0.49794 0.51425 0.52306 0.52660 0.53695 Eigenvalues --- 0.53936 0.54476 0.54552 0.55977 0.57021 Eigenvalues --- 0.60934 0.67597 1.28706 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 58 57 56 55 54 53 52 51 50 49 RFO step: Lambda=-1.09299914D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.78307 0.21693 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000357 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34424 -0.00000 0.00000 -0.00000 -0.00000 3.34424 R2 3.19374 -0.00000 -0.00000 -0.00000 -0.00000 3.19374 R3 2.53761 0.00000 0.00000 0.00000 0.00000 2.53761 R4 2.57882 0.00000 0.00000 0.00000 0.00000 2.57882 R5 1.82276 -0.00000 -0.00000 -0.00000 -0.00000 1.82276 R6 2.66387 -0.00000 -0.00000 -0.00000 -0.00000 2.66387 R7 2.56532 -0.00000 -0.00000 -0.00000 -0.00000 2.56532 R8 2.48643 0.00000 0.00000 0.00000 0.00000 2.48643 R9 2.55376 -0.00000 -0.00000 -0.00000 -0.00000 2.55376 R10 2.48837 0.00000 -0.00000 0.00000 0.00000 2.48837 R11 2.54294 -0.00000 -0.00000 -0.00000 -0.00000 2.54294 R12 2.71707 0.00000 0.00000 0.00000 0.00000 2.71707 R13 2.52435 -0.00000 0.00000 0.00000 0.00000 2.52435 R14 2.53347 -0.00000 -0.00000 -0.00000 -0.00000 2.53347 R15 2.18966 -0.00000 0.00000 -0.00000 -0.00000 2.18966 R16 2.03527 0.00000 0.00000 0.00000 0.00000 2.03527 R17 2.03345 -0.00000 -0.00000 -0.00000 -0.00000 2.03345 R18 2.91675 0.00000 0.00000 0.00000 0.00000 2.91675 R19 2.04768 -0.00000 -0.00000 -0.00000 -0.00000 2.04768 R20 2.05702 -0.00000 -0.00000 -0.00000 -0.00000 2.05702 R21 2.95420 -0.00000 -0.00000 -0.00000 -0.00000 2.95420 R22 2.77511 -0.00000 -0.00000 0.00000 0.00000 2.77511 R23 2.63483 0.00000 -0.00000 0.00000 0.00000 2.63483 R24 2.62753 0.00000 0.00000 0.00000 0.00000 2.62753 R25 2.61390 0.00000 0.00000 0.00000 0.00000 2.61390 R26 2.03921 -0.00000 -0.00000 0.00000 -0.00000 2.03921 R27 2.63618 0.00000 0.00000 0.00000 0.00000 2.63618 R28 2.59433 0.00000 0.00000 0.00000 0.00000 2.59433 R29 2.04946 0.00000 0.00000 0.00000 0.00000 2.04946 R30 2.57046 0.00000 0.00000 0.00000 0.00000 2.57046 R31 2.61316 -0.00000 -0.00000 -0.00000 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1.78828 A4 1.78391 0.00000 0.00000 -0.00000 -0.00000 1.78391 A5 1.91521 -0.00000 -0.00000 0.00000 0.00000 1.91521 A6 2.10281 0.00000 -0.00000 0.00000 0.00000 2.10281 A7 2.25650 0.00000 0.00000 0.00000 0.00000 2.25650 A8 1.95894 -0.00000 -0.00000 -0.00000 -0.00000 1.95894 A9 2.01197 -0.00000 -0.00000 0.00000 0.00000 2.01197 A10 2.15007 0.00000 0.00000 0.00000 0.00000 2.15007 A11 2.12112 -0.00000 0.00000 -0.00000 -0.00000 2.12112 A12 1.92524 0.00000 0.00000 0.00000 0.00000 1.92524 A13 2.21875 -0.00000 -0.00000 -0.00000 -0.00000 2.21875 A14 2.13919 -0.00000 0.00000 -0.00000 0.00000 2.13919 A15 1.93450 0.00000 0.00000 -0.00000 -0.00000 1.93450 A16 1.87756 -0.00000 -0.00000 -0.00000 -0.00000 1.87756 A17 1.91910 -0.00000 -0.00000 -0.00000 -0.00000 1.91910 A18 1.92570 0.00000 -0.00000 -0.00000 -0.00000 1.92570 A19 1.88581 -0.00000 0.00000 0.00000 0.00000 1.88581 A20 1.92151 0.00000 0.00000 0.00000 0.00000 1.92151 A21 1.83263 -0.00000 0.00000 0.00000 0.00000 1.83263 A22 1.94308 0.00000 0.00000 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-0.00000 0.00000 -0.00000 -0.00583 D95 -0.00119 -0.00000 -0.00000 -0.00000 -0.00000 -0.00119 D96 3.14154 -0.00000 0.00000 0.00000 0.00000 3.14154 D97 3.13796 -0.00000 -0.00000 -0.00000 -0.00000 3.13796 D98 -0.00250 -0.00000 -0.00000 -0.00000 -0.00000 -0.00250 D99 0.00142 -0.00000 0.00000 0.00000 0.00000 0.00142 D100 -3.14100 -0.00000 -0.00000 -0.00000 -0.00000 -3.14100 D101 -3.14131 -0.00000 -0.00000 0.00000 -0.00000 -3.14131 D102 -0.00054 -0.00000 -0.00000 -0.00000 -0.00000 -0.00054 D103 0.00073 0.00000 0.00000 -0.00000 0.00000 0.00073 D104 3.14114 -0.00000 0.00000 -0.00000 0.00000 3.14114 D105 -3.14003 0.00000 0.00000 0.00000 0.00000 -3.14003 D106 0.00038 -0.00000 0.00000 -0.00000 0.00000 0.00038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000022 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-1.434787D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230424 5.330084 7.763597 2 9 0 -0.203581 7.355428 1.467818 3 9 0 3.054932 10.102380 4.835540 4 8 0 2.795746 5.892482 5.092401 5 1 0 1.848586 5.713661 5.056490 6 7 0 4.825376 6.250012 1.486282 7 7 0 4.794778 8.246447 2.543002 8 7 0 4.713263 7.233243 3.433530 9 7 0 1.924307 7.702738 8.770838 10 7 0 -0.168176 9.200036 15.905341 11 6 0 4.864255 7.603939 1.395707 12 6 0 4.719671 6.055154 2.783237 13 6 0 4.478086 7.503270 4.826039 14 6 0 2.992693 7.285280 5.184378 15 6 0 2.086294 8.055939 4.170265 16 6 0 1.291248 7.347092 3.270551 17 6 0 0.557313 8.048031 2.330703 18 6 0 0.529598 9.442642 2.312421 19 6 0 1.357715 10.111254 3.179559 20 6 0 2.140999 9.441472 4.067297 21 6 0 2.641613 7.810411 6.510102 22 6 0 2.259318 7.094469 7.629693 23 6 0 1.765550 5.490817 9.380488 24 6 0 1.654980 6.829082 9.751420 25 6 0 1.266452 7.316553 11.080808 26 6 0 1.070454 6.442317 12.152841 27 6 0 0.701231 6.922705 13.394985 28 6 0 0.523252 8.296112 13.582259 29 6 0 0.719719 9.179047 12.516712 30 6 0 1.088514 8.688659 11.278697 31 6 0 0.141665 8.795878 14.864533 32 1 0 4.952238 8.129955 0.460008 33 1 0 4.647786 5.110996 3.294408 34 1 0 1.281012 6.268621 3.235137 35 1 0 -0.185324 9.941261 1.667082 36 1 0 2.660964 8.883477 6.635186 37 1 0 1.585631 4.618594 9.986066 38 1 0 1.211398 5.378265 12.027258 39 1 0 0.551795 6.243775 14.221562 40 1 0 0.581641 10.239933 12.665842 41 1 0 1.242863 9.360577 10.447630 42 1 0 4.763424 8.531822 5.012634 43 1 0 5.075301 6.832096 5.440655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.047215 0.000000 3 F 5.659342 5.431870 0.000000 4 O 2.787682 4.926842 4.225684 0.000000 5 H 2.760682 4.448073 4.556858 0.964561 0.000000 6 N 6.854541 5.149047 5.403030 4.153471 4.679245 7 N 6.506589 5.189752 3.424512 4.004587 4.627383 8 N 5.341909 5.296631 3.598283 2.868164 3.626225 9 N 2.595714 7.614633 4.745858 4.191340 4.214089 10 N 9.328333 14.554928 11.564738 11.689500 11.572369 11 C 7.256550 5.074438 4.620422 4.568738 5.105756 12 C 5.614808 5.259225 4.833564 3.010015 3.677965 13 C 4.289986 5.763464 2.963247 2.344325 3.189057 14 C 3.325090 4.902439 2.839298 1.409658 1.948159 15 C 4.512549 3.610743 2.359825 2.456462 2.515585 16 C 5.013765 2.341886 3.626484 2.774625 2.483607 17 C 6.301023 1.342844 4.090558 4.157398 3.813999 18 C 7.037135 2.367988 3.630247 5.046518 4.814036 19 C 6.680914 3.600317 2.371265 4.850251 4.806521 20 C 5.529390 4.075037 1.364651 3.751648 3.867892 21 C 2.809333 5.807475 2.868469 2.389997 2.671749 22 C 1.769695 6.640985 4.181845 2.858387 2.949017 23 C 1.690052 8.364484 6.601937 4.428355 4.330532 24 C 2.555302 8.505842 6.069615 4.887230 4.829494 25 C 3.984870 9.724819 7.068442 6.342534 6.261035 26 C 4.674190 10.799383 8.418855 7.288948 7.175976 27 C 6.048752 11.969263 9.429440 8.624457 8.503453 28 C 6.750450 12.172627 9.283163 9.111495 9.006348 29 C 6.299908 11.236376 8.081223 8.380441 8.302900 30 C 4.993987 9.985007 6.883291 7.000250 6.938601 31 C 8.173000 13.478356 10.524960 10.534155 10.421677 32 H 8.281906 5.310183 5.160960 5.578155 6.049693 33 H 5.085793 5.648864 5.461336 2.696953 3.362092 34 H 4.721143 2.551192 4.517277 2.425970 1.986818 35 H 8.016626 2.593563 4.534792 6.083765 5.787700 36 H 3.753036 6.102642 2.208996 3.368145 3.633177 37 H 2.421021 9.124258 7.665421 5.199531 5.056583 38 H 4.384009 10.835733 8.799812 7.132097 7.007860 39 H 6.734830 12.824366 10.452365 9.407460 9.271528 40 H 7.131417 11.590198 8.212778 9.008863 8.943966 41 H 4.942082 9.313960 5.943856 6.566399 6.536917 42 H 4.922907 6.214561 2.327437 3.293059 4.054656 43 H 3.968051 6.627511 3.891376 2.490086 3.436593 6 7 8 9 10 6 N 0.000000 7 N 2.259058 0.000000 8 N 2.184281 1.351394 0.000000 9 N 7.974419 6.879038 6.040328 0.000000 10 N 15.541797 14.286089 13.536720 7.584294 0.000000 11 C 1.357510 1.316787 2.076760 7.940126 15.440284 12 C 1.315764 2.205701 1.345666 6.810283 14.351688 13 C 3.584025 2.421747 1.437812 4.703511 12.133331 14 C 4.255163 3.338894 2.455308 3.765424 11.340037 15 C 4.238832 3.165464 2.849662 4.616954 12.004316 16 C 4.108194 3.689565 3.427785 5.548009 12.853064 17 C 4.707683 4.247417 4.376303 6.592666 13.642737 18 C 5.415634 4.435742 4.862239 6.832542 13.612980 19 C 5.459033 3.961832 4.427996 6.114276 12.849287 20 C 4.904379 3.285438 3.448837 5.019308 12.063576 21 C 5.695825 4.534769 3.753685 2.374247 9.904367 22 C 6.711128 5.799140 4.863012 1.335828 8.877641 23 C 8.500434 7.970001 6.862315 2.299885 7.750569 24 C 8.871258 7.989276 7.030802 1.340654 6.842227 25 C 10.288750 9.284822 8.388582 2.432668 5.374177 26 C 11.309814 10.463006 9.482722 3.708864 4.818763 27 C 12.620550 11.673686 10.743529 4.846349 3.499142 28 C 13.000286 11.836959 11.030983 5.046268 2.586864 29 C 12.128728 10.814376 10.111317 4.202629 3.503085 30 C 10.761158 9.499701 8.763772 2.821338 4.821474 31 C 14.401256 13.182316 12.410043 6.442506 1.158718 32 H 2.145581 2.092183 3.114969 8.855551 16.307116 33 H 2.144345 3.227579 2.127810 6.642722 14.104942 34 H 3.952386 4.091136 3.570742 5.754520 13.085389 35 H 6.226163 5.333014 5.869399 7.741116 14.257550 36 H 6.175032 4.658856 4.145576 2.549082 9.697423 37 H 9.241417 8.880267 7.717137 3.332180 7.687865 38 H 11.177341 10.536517 9.463412 4.063950 5.616822 39 H 13.433200 12.585800 11.605107 5.807129 3.477492 40 H 12.606003 11.144344 10.552065 4.838509 3.483958 41 H 10.139810 8.737306 8.109675 2.454470 5.639452 42 H 4.200672 2.486263 2.045090 4.782474 11.975736 43 H 4.004790 3.236583 2.078591 4.666572 11.941978 11 12 13 14 15 11 C 0.000000 12 C 2.084437 0.000000 13 C 3.453467 2.515639 0.000000 14 C 4.237725 3.203301 1.543477 0.000000 15 C 3.952157 3.586316 2.540896 1.563297 0.000000 16 C 4.043191 3.696033 3.549630 2.561537 1.394291 17 C 4.429581 4.636978 4.679309 3.828358 2.392036 18 C 4.796920 5.408645 5.066556 4.355362 2.792459 19 C 4.665252 5.283158 4.387390 3.831263 2.395129 20 C 4.234388 4.445842 3.129584 2.573405 1.390431 21 C 5.580305 4.613976 2.510586 1.468524 2.417333 22 C 6.775532 5.533683 3.598684 2.560042 3.594719 23 C 8.821790 7.250450 5.670170 4.725814 5.816283 24 C 8.984307 7.651592 5.716978 4.780739 5.730663 25 C 10.335761 9.075546 7.033605 6.144004 6.998174 26 C 11.465524 10.062612 8.149823 7.277711 8.207145 27 C 12.719179 11.380233 9.382352 8.532077 9.396706 28 C 12.955132 11.800453 9.640576 8.811602 9.543920 29 C 11.972255 10.977197 8.722385 7.906699 8.531827 30 C 10.635146 9.606950 7.384521 6.537285 7.205950 31 C 14.322459 13.207097 11.011211 10.203709 10.894791 32 H 1.077018 3.123504 4.436190 5.183914 4.688829 33 H 3.141129 1.076057 2.845640 3.322474 4.000132 34 H 4.243373 3.474789 3.778440 2.786214 2.171969 35 H 5.570903 6.356618 6.137605 5.433727 3.870479 36 H 5.826135 5.203383 2.912030 2.183832 2.662874 37 H 9.667260 7.985403 6.581302 5.669854 6.774182 38 H 11.459793 9.910504 8.188068 7.323574 8.346719 39 H 13.599629 12.175469 10.260504 9.418780 10.327981 40 H 12.341199 11.502241 9.172466 8.397348 8.899924 41 H 9.906440 9.041954 6.746743 5.922042 6.466743 42 H 3.735410 3.332568 1.083584 2.172291 2.846590 43 H 4.123334 2.791412 1.088527 2.146697 3.470712 16 17 18 19 20 16 C 0.000000 17 C 1.383217 0.000000 18 C 2.426819 1.395005 0.000000 19 C 2.766458 2.370251 1.372861 0.000000 20 C 2.396520 2.732307 2.382478 1.360228 0.000000 21 C 3.540175 4.676339 4.974465 4.246738 2.979642 22 C 4.472482 5.646716 6.064588 5.451382 4.267679 23 C 6.403284 7.595963 8.191585 7.743790 6.631639 24 C 6.511705 7.599853 7.964665 7.351896 6.274556 25 C 7.810357 8.809216 9.052504 8.381433 7.380342 26 C 8.930983 9.965744 10.301861 9.698629 8.690053 27 C 10.150487 11.122294 11.366739 10.721601 9.768464 28 C 10.383727 11.254342 11.328010 10.592791 9.719231 29 C 9.443209 10.249896 10.209465 9.405236 8.572136 30 C 8.122273 8.986612 9.015264 8.227532 7.326578 31 C 11.740569 12.562999 12.574749 11.821489 10.999747 32 H 4.681333 4.777194 4.971350 4.923627 4.757697 33 H 4.033242 5.127073 6.056973 5.986680 5.063039 34 H 1.079101 2.123215 3.389754 3.843800 3.391025 35 H 3.388375 2.139210 1.084526 2.167361 3.379733 36 H 3.944283 4.863321 4.851977 3.891947 2.678764 37 H 7.254620 8.451217 9.125320 8.749273 7.655091 38 H 8.975666 10.078624 10.552823 10.035156 8.985254 39 H 11.031262 12.026966 12.331297 11.727434 10.763825 40 H 9.856144 10.565043 10.384205 9.518845 8.775199 41 H 7.454323 8.250895 8.166830 7.307637 6.443744 42 H 4.061336 5.011804 5.103531 4.177753 2.932276 43 H 4.392451 5.618053 6.104441 5.448474 4.159938 21 22 23 24 25 21 C 0.000000 22 C 1.382826 0.000000 23 C 3.793035 2.425034 0.000000 24 C 3.527406 2.222022 1.393115 0.000000 25 C 4.798575 3.597958 2.544308 1.468283 0.000000 26 C 6.015042 4.722031 3.012384 2.501616 1.397126 27 C 7.207962 5.974591 4.393093 3.767489 2.414540 28 C 7.398565 6.315926 5.202678 4.255386 2.787317 29 C 6.453387 5.531617 4.953050 3.747518 2.414461 30 C 5.091457 4.150598 3.779916 2.472142 1.397675 31 C 8.775956 7.728012 6.605693 5.683515 4.215462 32 H 6.484191 7.728417 9.833361 9.944572 11.271559 33 H 4.653199 5.332320 6.744769 7.321319 8.770743 34 H 3.867007 4.577251 6.213299 6.551024 7.915360 35 H 5.998911 7.045085 9.116413 8.856009 9.880030 36 H 1.080505 2.085884 4.455175 3.865677 4.915635 37 H 4.835816 3.483720 1.076972 2.223989 2.929048 38 H 6.196762 4.835501 2.706500 2.735155 2.157721 39 H 8.141763 6.862365 5.047390 4.641311 3.394985 40 H 6.931032 6.170199 5.894854 4.613006 3.395210 41 H 4.456864 3.756221 4.048090 2.657633 2.139977 42 H 2.695353 3.896861 6.108445 5.917587 7.108335 43 H 2.832605 3.576378 5.317496 5.502844 6.823002 26 27 28 29 30 26 C 0.000000 27 C 1.382035 0.000000 28 C 2.404001 1.397495 0.000000 29 C 2.783004 2.421319 1.397700 0.000000 30 C 2.410499 2.783389 2.404165 1.381727 0.000000 31 C 3.708796 2.445703 1.428147 2.448107 3.710288 32 H 12.435382 13.669022 13.850523 12.821034 11.501502 33 H 9.645806 10.994510 11.532416 10.818024 9.445473 34 H 8.921881 10.197376 10.571085 9.743370 8.401934 35 H 11.125230 12.142543 12.049068 10.913961 9.776238 36 H 6.239672 7.306166 7.292231 6.200656 4.906399 37 H 2.878591 4.208542 5.252180 5.286938 4.299238 38 H 1.080668 2.125146 3.377189 3.863581 3.396197 39 H 2.141969 1.080049 2.149792 3.398608 3.863415 40 H 3.863159 3.398522 2.149807 1.080178 2.141855 41 H 3.384334 3.863093 3.387746 2.141899 1.079801 42 H 8.305819 9.452750 9.564156 8.548780 7.265887 43 H 7.825866 9.078109 9.441939 8.634226 7.309175 31 32 33 34 35 31 C 0.000000 32 H 15.201165 0.000000 33 H 12.951883 4.152184 0.000000 34 H 11.955250 4.964253 3.560727 0.000000 35 H 13.251096 5.579641 7.024144 4.254083 0.000000 36 H 8.606782 6.629522 5.416629 4.505782 5.822570 37 H 6.582870 10.696237 7.375469 6.956322 10.033571 38 H 4.568866 12.464628 9.388443 8.837362 11.406358 39 H 2.663615 14.570585 11.724463 11.010627 13.108383 40 H 2.667043 13.135316 11.430805 10.256639 11.029513 41 H 4.586999 10.725040 8.990051 7.847401 8.914871 42 H 10.885325 4.574227 3.829846 4.517607 6.137535 43 H 10.816963 5.148439 2.784121 4.424753 7.181986 36 37 38 39 40 36 H 0.000000 37 H 5.529373 0.000000 38 H 6.592586 2.209890 0.000000 39 H 8.304801 4.652898 2.449317 0.000000 40 H 6.521685 6.307825 4.943704 4.288407 0.000000 41 H 4.095530 4.776707 4.284276 4.943136 2.476075 42 H 2.678932 7.081437 8.471526 10.381586 8.886875 43 H 3.385866 6.143138 7.773462 9.895077 9.165678 41 42 43 41 H 0.000000 42 H 6.528427 0.000000 43 H 6.793422 1.780319 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3366377 0.0584630 0.0557307 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.4822420540 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.4469960743 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-47478.chk" B after Tr= -0.000005 0.000003 -0.000002 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3068. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2154 415. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3068. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2470 2412. Error on total polarization charges = 0.00602 SCF Done: E(RPW6B95D3) = -1756.79213802 A.U. after 2 cycles NFock= 2 Conv=0.51D-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 -0.000000548 -0.000000114 -0.000000258 2 9 -0.000000988 0.000001145 0.000000392 3 9 0.000000289 -0.000000267 -0.000000132 4 8 -0.000000828 -0.000000092 -0.000000226 5 1 -0.000000912 0.000000233 -0.000000061 6 7 -0.000001348 -0.000000463 -0.000000490 7 7 -0.000000535 -0.000000523 -0.000000419 8 7 -0.000000688 -0.000000615 -0.000000441 9 7 0.000000342 0.000000025 0.000000054 10 7 0.000002013 0.000000146 0.000000537 11 6 -0.000000919 -0.000000478 -0.000000469 12 6 -0.000001175 -0.000000537 -0.000000560 13 6 -0.000000379 -0.000000572 -0.000000406 14 6 -0.000000371 -0.000000180 -0.000000232 15 6 -0.000000419 0.000000455 -0.000000077 16 6 -0.000000650 0.000000539 0.000000199 17 6 -0.000000628 0.000000731 0.000000282 18 6 -0.000000102 0.000001064 0.000000481 19 6 0.000000274 0.000000063 0.000000422 20 6 0.000000148 0.000000397 0.000000146 21 6 0.000000037 -0.000000087 -0.000000139 22 6 -0.000000038 -0.000000094 -0.000000067 23 6 -0.000000270 -0.000000031 0.000000010 24 6 0.000000205 -0.000000094 0.000000158 25 6 0.000000616 0.000000025 0.000000118 26 6 0.000000514 0.000000007 0.000000086 27 6 0.000000871 0.000000004 0.000000207 28 6 0.000001345 0.000000095 0.000000323 29 6 0.000001459 0.000000086 0.000000334 30 6 0.000001088 0.000000021 0.000000276 31 6 0.000001729 0.000000087 0.000000397 32 1 -0.000000914 -0.000000451 -0.000000422 33 1 -0.000001393 -0.000000534 -0.000000586 34 1 -0.000001040 0.000000526 0.000000047 35 1 -0.000000144 0.000001089 0.000000554 36 1 0.000000366 -0.000000108 0.000000013 37 1 -0.000000437 -0.000000074 -0.000000077 38 1 0.000000155 -0.000000072 0.000000012 39 1 0.000000793 0.000000005 0.000000193 40 1 0.000001815 0.000000114 0.000000452 41 1 0.000001165 0.000000066 0.000000270 42 1 -0.000000023 -0.000000699 -0.000000368 43 1 -0.000000476 -0.000000838 -0.000000529 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002013 RMS 0.000000597 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000346 RMS 0.000000044 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= -6.23D-11 DEPred=-1.43D-12 R= 4.34D+01 Trust test= 4.34D+01 RLast= 1.19D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 0 -1 1 0 Eigenvalues --- 0.00077 0.00378 0.00551 0.00678 0.01102 Eigenvalues --- 0.01195 0.01473 0.01530 0.01617 0.01836 Eigenvalues --- 0.01841 0.01880 0.01962 0.02086 0.02119 Eigenvalues --- 0.02123 0.02131 0.02182 0.02188 0.02217 Eigenvalues --- 0.02227 0.02231 0.02254 0.02259 0.02268 Eigenvalues --- 0.02306 0.02365 0.02429 0.02507 0.02530 Eigenvalues --- 0.02601 0.03423 0.04301 0.05312 0.05437 Eigenvalues --- 0.05611 0.06224 0.06399 0.07205 0.07486 Eigenvalues --- 0.08121 0.08155 0.09310 0.12733 0.13095 Eigenvalues --- 0.15487 0.15734 0.15850 0.15925 0.15979 Eigenvalues --- 0.16001 0.16004 0.16012 0.16038 0.16117 Eigenvalues --- 0.16224 0.16548 0.19843 0.21667 0.22058 Eigenvalues --- 0.22870 0.23071 0.23313 0.23545 0.23688 Eigenvalues --- 0.23927 0.24305 0.24795 0.24910 0.24929 Eigenvalues --- 0.25128 0.25750 0.25864 0.26251 0.26577 Eigenvalues --- 0.27578 0.30967 0.32863 0.34204 0.34714 Eigenvalues --- 0.34910 0.35415 0.35518 0.35799 0.35863 Eigenvalues --- 0.35883 0.35935 0.35978 0.36059 0.36263 Eigenvalues --- 0.36424 0.36515 0.37014 0.38612 0.39780 Eigenvalues --- 0.40573 0.41132 0.41729 0.42359 0.42998 Eigenvalues --- 0.43869 0.44820 0.45066 0.46135 0.46285 Eigenvalues --- 0.46835 0.47261 0.47515 0.47617 0.49486 Eigenvalues --- 0.49840 0.51417 0.52319 0.52669 0.53732 Eigenvalues --- 0.53934 0.54479 0.54561 0.56022 0.57030 Eigenvalues --- 0.60933 0.67455 1.28717 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 59 58 57 56 55 54 53 52 51 50 RFO step: Lambda=-1.43674687D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.69956400D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002520 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34424 0.00000 0.00000 0.00000 0.00000 3.34424 R2 3.19374 0.00000 0.00000 0.00000 0.00000 3.19374 R3 2.53761 -0.00000 0.00000 -0.00000 -0.00000 2.53761 R4 2.57882 -0.00000 0.00000 -0.00000 -0.00000 2.57881 R5 1.82276 0.00000 0.00000 0.00000 0.00000 1.82276 R6 2.66387 0.00000 0.00000 0.00000 0.00000 2.66387 R7 2.56532 -0.00000 0.00000 0.00000 0.00000 2.56532 R8 2.48643 -0.00000 0.00000 -0.00000 -0.00000 2.48643 R9 2.55376 0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48837 -0.00000 0.00000 -0.00000 -0.00000 2.48837 R11 2.54294 -0.00000 0.00000 -0.00000 -0.00000 2.54294 R12 2.71707 -0.00000 0.00000 -0.00000 -0.00000 2.71707 R13 2.52435 0.00000 0.00000 -0.00000 -0.00000 2.52435 R14 2.53347 0.00000 0.00000 0.00000 0.00000 2.53347 R15 2.18966 0.00000 0.00000 0.00000 0.00000 2.18966 R16 2.03527 -0.00000 0.00000 -0.00000 -0.00000 2.03527 R17 2.03345 -0.00000 0.00000 -0.00000 -0.00000 2.03345 R18 2.91675 0.00000 0.00000 -0.00000 -0.00000 2.91675 R19 2.04768 -0.00000 0.00000 -0.00000 -0.00000 2.04768 R20 2.05702 0.00000 0.00000 0.00000 0.00000 2.05702 R21 2.95420 0.00000 0.00000 0.00000 0.00000 2.95420 R22 2.77511 0.00000 0.00000 -0.00000 -0.00000 2.77511 R23 2.63483 -0.00000 0.00000 -0.00000 -0.00000 2.63483 R24 2.62753 -0.00000 0.00000 -0.00000 -0.00000 2.62753 R25 2.61390 -0.00000 0.00000 -0.00000 -0.00000 2.61390 R26 2.03921 0.00000 0.00000 0.00000 0.00000 2.03921 R27 2.63618 0.00000 0.00000 0.00000 0.00000 2.63618 R28 2.59433 -0.00000 0.00000 -0.00000 -0.00000 2.59433 R29 2.04946 0.00000 0.00000 -0.00000 -0.00000 2.04946 R30 2.57046 -0.00000 0.00000 -0.00000 -0.00000 2.57046 R31 2.61316 0.00000 0.00000 0.00000 0.00000 2.61316 R32 2.04186 0.00000 0.00000 0.00000 0.00000 2.04186 R33 2.63261 0.00000 0.00000 -0.00000 -0.00000 2.63261 R34 2.03518 0.00000 0.00000 0.00000 0.00000 2.03518 R35 2.77465 0.00000 0.00000 0.00000 0.00000 2.77465 R36 2.64018 0.00000 0.00000 0.00000 0.00000 2.64018 R37 2.64122 -0.00000 0.00000 0.00000 0.00000 2.64122 R38 2.61167 0.00000 0.00000 0.00000 0.00000 2.61167 R39 2.04217 0.00000 0.00000 -0.00000 -0.00000 2.04217 R40 2.64088 0.00000 0.00000 0.00000 0.00000 2.64088 R41 2.04100 0.00000 0.00000 0.00000 0.00000 2.04100 R42 2.64127 0.00000 0.00000 -0.00000 -0.00000 2.64127 R43 2.69881 0.00000 0.00000 0.00000 0.00000 2.69881 R44 2.61109 -0.00000 0.00000 -0.00000 -0.00000 2.61109 R45 2.04124 0.00000 0.00000 0.00000 0.00000 2.04124 R46 2.04053 0.00000 0.00000 -0.00000 -0.00000 2.04053 A1 1.55286 0.00000 0.00000 0.00000 0.00000 1.55286 A2 1.89948 -0.00000 0.00000 -0.00000 -0.00000 1.89948 A3 1.78828 0.00000 0.00000 0.00000 0.00000 1.78828 A4 1.78391 -0.00000 0.00000 -0.00000 -0.00000 1.78391 A5 1.91521 0.00000 0.00000 0.00000 0.00000 1.91521 A6 2.10281 -0.00000 0.00000 -0.00000 -0.00000 2.10281 A7 2.25650 0.00000 0.00000 -0.00000 -0.00000 2.25650 A8 1.95894 0.00000 0.00000 0.00000 0.00000 1.95894 A9 2.01197 -0.00000 0.00000 -0.00000 -0.00000 2.01197 A10 2.15007 0.00000 0.00000 -0.00000 -0.00000 2.15007 A11 2.12112 0.00000 0.00000 0.00000 0.00000 2.12112 A12 1.92524 -0.00000 0.00000 -0.00000 -0.00000 1.92524 A13 2.21875 0.00000 0.00000 0.00000 0.00000 2.21875 A14 2.13919 -0.00000 0.00000 -0.00000 -0.00000 2.13919 A15 1.93450 -0.00000 0.00000 0.00000 0.00000 1.93450 A16 1.87756 0.00000 0.00000 0.00000 0.00000 1.87756 A17 1.91910 0.00000 0.00000 -0.00000 -0.00000 1.91910 A18 1.92570 -0.00000 0.00000 0.00000 0.00000 1.92570 A19 1.88581 0.00000 0.00000 -0.00000 -0.00000 1.88581 A20 1.92151 -0.00000 0.00000 -0.00000 -0.00000 1.92151 A21 1.83263 0.00000 0.00000 -0.00000 -0.00000 1.83263 A22 1.94308 -0.00000 0.00000 -0.00000 -0.00000 1.94308 A23 1.95931 -0.00000 0.00000 0.00000 0.00000 1.95931 A24 1.91532 0.00000 0.00000 0.00000 0.00000 1.91532 A25 1.97051 -0.00000 0.00000 0.00000 0.00000 1.97051 A26 1.84494 -0.00000 0.00000 -0.00000 -0.00000 1.84494 A27 2.09276 -0.00000 0.00000 -0.00000 -0.00000 2.09276 A28 2.11351 -0.00000 0.00000 -0.00000 -0.00000 2.11351 A29 2.07288 0.00000 0.00000 0.00000 0.00000 2.07288 A30 2.07531 -0.00000 0.00000 0.00000 0.00000 2.07531 A31 2.13493 0.00000 0.00000 -0.00000 -0.00000 2.13493 A32 2.07045 0.00000 0.00000 0.00000 0.00000 2.07045 A33 2.06678 0.00000 0.00000 0.00000 0.00000 2.06678 A34 2.08972 0.00000 0.00000 0.00000 0.00000 2.08972 A35 2.12474 -0.00000 0.00000 -0.00000 -0.00000 2.12474 A36 2.05626 -0.00000 0.00000 -0.00000 -0.00000 2.05626 A37 2.07205 0.00000 0.00000 0.00000 0.00000 2.07205 A38 2.15264 0.00000 0.00000 0.00000 0.00000 2.15264 A39 2.11738 0.00000 0.00000 0.00000 0.00000 2.11738 A40 2.05698 0.00000 0.00000 0.00000 0.00000 2.05699 A41 2.11133 0.00000 0.00000 0.00000 0.00000 2.11133 A42 2.11337 -0.00000 0.00000 -0.00000 -0.00000 2.11337 A43 2.22921 0.00000 0.00000 0.00000 0.00000 2.22921 A44 2.04357 0.00000 0.00000 0.00000 0.00000 2.04357 A45 2.01020 -0.00000 0.00000 -0.00000 -0.00000 2.01020 A46 1.96628 -0.00000 0.00000 -0.00000 -0.00000 1.96628 A47 2.19193 0.00000 0.00000 0.00000 0.00000 2.19193 A48 2.12377 0.00000 0.00000 0.00000 0.00000 2.12377 A49 1.94758 -0.00000 0.00000 0.00000 0.00000 1.94758 A50 2.10236 0.00000 0.00000 -0.00000 -0.00000 2.10236 A51 2.23321 0.00000 0.00000 0.00000 0.00000 2.23321 A52 1.99908 -0.00000 0.00000 -0.00000 -0.00000 1.99908 A53 2.09328 -0.00000 0.00000 -0.00000 -0.00000 2.09328 A54 2.19076 0.00000 0.00000 0.00000 0.00000 2.19076 A55 2.12246 0.00000 0.00000 0.00000 0.00000 2.12246 A56 2.08037 -0.00000 0.00000 -0.00000 -0.00000 2.08037 A57 2.08036 -0.00000 0.00000 -0.00000 -0.00000 2.08036 A58 2.10554 -0.00000 0.00000 0.00000 0.00000 2.10554 A59 2.10442 0.00000 0.00000 0.00000 0.00000 2.10442 A60 2.07321 -0.00000 0.00000 -0.00000 -0.00000 2.07321 A61 2.08986 -0.00000 0.00000 0.00000 0.00000 2.08986 A62 2.10170 0.00000 0.00000 -0.00000 -0.00000 2.10170 A63 2.09162 0.00000 0.00000 0.00000 0.00000 2.09162 A64 2.09527 -0.00000 0.00000 -0.00000 -0.00000 2.09527 A65 2.09238 0.00000 0.00000 0.00000 0.00000 2.09238 A66 2.09554 0.00000 0.00000 0.00000 0.00000 2.09554 A67 2.09022 0.00000 0.00000 0.00000 0.00000 2.09022 A68 2.09117 -0.00000 0.00000 -0.00000 -0.00000 2.09117 A69 2.10179 0.00000 0.00000 -0.00000 -0.00000 2.10179 A70 2.10512 0.00000 0.00000 0.00000 0.00000 2.10512 A71 2.07568 -0.00000 0.00000 -0.00000 -0.00000 2.07568 A72 2.10239 -0.00000 0.00000 -0.00000 -0.00000 2.10239 A73 3.14039 0.00000 0.00000 0.00000 0.00000 3.14039 A74 3.14133 -0.00000 0.00000 0.00000 0.00000 3.14133 D1 -0.00331 0.00000 0.00000 0.00000 0.00000 -0.00331 D2 3.08612 0.00000 0.00000 0.00000 0.00000 3.08612 D3 -0.00231 -0.00000 0.00000 0.00000 0.00000 -0.00231 D4 3.13036 -0.00000 0.00000 0.00000 0.00000 3.13037 D5 -2.86312 -0.00000 0.00000 -0.00000 -0.00000 -2.86312 D6 -0.79163 -0.00000 0.00000 -0.00000 -0.00000 -0.79163 D7 1.27285 -0.00000 0.00000 -0.00000 -0.00000 1.27285 D8 0.00408 -0.00000 0.00000 -0.00000 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0.00822 D27 -3.08352 -0.00000 0.00000 -0.00000 -0.00000 -3.08353 D28 -0.01022 0.00000 0.00000 0.00000 0.00000 -0.01022 D29 -3.14069 0.00000 0.00000 -0.00000 -0.00000 -3.14069 D30 1.21083 0.00000 0.00000 0.00000 0.00000 1.21083 D31 -0.87924 0.00000 0.00000 0.00000 0.00000 -0.87924 D32 -2.93236 0.00000 0.00000 0.00000 0.00000 -2.93236 D33 -2.99446 0.00000 0.00000 0.00000 0.00000 -2.99446 D34 1.19865 -0.00000 0.00000 0.00000 0.00000 1.19865 D35 -0.85447 -0.00000 0.00000 0.00000 0.00000 -0.85447 D36 -0.89297 0.00000 0.00000 0.00000 0.00000 -0.89297 D37 -2.98304 -0.00000 0.00000 0.00000 0.00000 -2.98304 D38 1.24702 -0.00000 0.00000 0.00000 0.00000 1.24702 D39 -0.07081 0.00000 0.00000 0.00000 0.00000 -0.07081 D40 -3.11477 0.00000 0.00000 0.00000 0.00000 -3.11477 D41 1.95042 0.00000 0.00000 0.00000 0.00000 1.95042 D42 -1.09354 0.00000 0.00000 0.00000 0.00000 -1.09354 D43 -2.20289 0.00000 0.00000 0.00000 0.00000 -2.20288 D44 1.03634 0.00000 0.00000 0.00000 0.00000 1.03634 D45 0.08882 -0.00000 0.00000 -0.00000 -0.00000 0.08882 D46 -3.02962 -0.00000 0.00000 -0.00000 -0.00000 -3.02962 D47 -1.97871 -0.00000 0.00000 -0.00000 -0.00000 -1.97871 D48 1.18604 -0.00000 0.00000 -0.00000 -0.00000 1.18604 D49 2.21045 -0.00000 0.00000 -0.00000 -0.00000 2.21044 D50 -0.90800 -0.00000 0.00000 -0.00000 -0.00000 -0.90800 D51 -3.07612 -0.00000 0.00000 -0.00000 -0.00000 -3.07612 D52 -0.01163 -0.00000 0.00000 -0.00000 -0.00000 -0.01163 D53 -0.02989 -0.00000 0.00000 -0.00000 -0.00000 -0.02989 D54 3.03459 -0.00000 0.00000 0.00000 0.00000 3.03459 D55 0.05172 0.00000 0.00000 0.00000 0.00000 0.05172 D56 3.13505 -0.00000 0.00000 0.00000 0.00000 3.13505 D57 -2.99332 0.00000 0.00000 0.00000 0.00000 -2.99332 D58 0.09000 0.00000 0.00000 0.00000 0.00000 0.09000 D59 3.13999 0.00000 0.00000 -0.00000 -0.00000 3.13999 D60 -0.06866 0.00000 0.00000 -0.00000 -0.00000 -0.06866 D61 0.07263 0.00000 0.00000 -0.00000 -0.00000 0.07263 D62 -3.13603 0.00000 0.00000 -0.00000 -0.00000 -3.13603 D63 -3.10264 -0.00000 0.00000 0.00000 0.00000 -3.10264 D64 0.10828 -0.00000 0.00000 0.00000 0.00000 0.10829 D65 0.10687 -0.00000 0.00000 0.00000 0.00000 0.10687 D66 -2.96539 0.00000 0.00000 0.00000 0.00000 -2.96539 D67 -0.04617 -0.00000 0.00000 -0.00000 -0.00000 -0.04617 D68 3.02264 -0.00000 0.00000 -0.00000 -0.00000 3.02264 D69 3.03001 -0.00000 0.00000 -0.00000 -0.00000 3.03001 D70 -0.05150 0.00000 0.00000 0.00000 0.00000 -0.05150 D71 0.09394 -0.00000 0.00000 0.00000 0.00000 0.09394 D72 -3.10423 0.00000 0.00000 0.00000 0.00000 -3.10423 D73 -3.07043 -0.00000 0.00000 -0.00000 -0.00000 -3.07043 D74 0.01459 -0.00000 0.00000 0.00000 0.00000 0.01459 D75 0.00762 0.00000 0.00000 -0.00000 -0.00000 0.00762 D76 3.13738 -0.00000 0.00000 0.00000 0.00000 3.13738 D77 -3.12421 0.00000 0.00000 -0.00000 -0.00000 -3.12422 D78 0.00554 -0.00000 0.00000 -0.00000 -0.00000 0.00554 D79 -3.06107 -0.00000 0.00000 -0.00004 -0.00004 -3.06112 D80 0.08037 -0.00000 0.00000 -0.00004 -0.00004 0.08033 D81 0.09295 -0.00000 0.00000 -0.00004 -0.00004 0.09291 D82 -3.04880 -0.00000 0.00000 -0.00004 -0.00004 -3.04884 D83 -3.13844 0.00000 0.00000 -0.00000 -0.00000 -3.13844 D84 0.01037 0.00000 0.00000 -0.00000 -0.00000 0.01037 D85 0.00330 0.00000 0.00000 -0.00000 -0.00000 0.00330 D86 -3.13107 -0.00000 0.00000 -0.00000 -0.00000 -3.13107 D87 3.13867 -0.00000 0.00000 0.00000 0.00000 3.13867 D88 -0.00176 -0.00000 0.00000 -0.00000 -0.00000 -0.00176 D89 -0.00307 0.00000 0.00000 0.00000 0.00000 -0.00307 D90 3.13969 -0.00000 0.00000 0.00000 0.00000 3.13969 D91 -0.00119 -0.00000 0.00000 0.00000 0.00000 -0.00119 D92 -3.14033 -0.00000 0.00000 -0.00000 -0.00000 -3.14033 D93 3.13331 0.00000 0.00000 0.00000 0.00000 3.13331 D94 -0.00583 0.00000 0.00000 0.00000 0.00000 -0.00582 D95 -0.00119 0.00000 0.00000 0.00000 0.00000 -0.00119 D96 3.14154 0.00000 0.00000 -0.00000 -0.00000 3.14154 D97 3.13796 0.00000 0.00000 0.00000 0.00000 3.13796 D98 -0.00250 0.00000 0.00000 0.00000 0.00000 -0.00250 D99 0.00142 0.00000 0.00000 -0.00000 -0.00000 0.00142 D100 -3.14100 0.00000 0.00000 -0.00000 -0.00000 -3.14100 D101 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D102 -0.00054 0.00000 0.00000 0.00000 0.00000 -0.00054 D103 0.00073 -0.00000 0.00000 -0.00000 -0.00000 0.00073 D104 3.14114 -0.00000 0.00000 -0.00000 -0.00000 3.14114 D105 -3.14003 -0.00000 0.00000 -0.00000 -0.00000 -3.14003 D106 0.00038 0.00000 0.00000 -0.00000 -0.00000 0.00038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000154 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-3.935088D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230438 5.330083 7.763600 2 9 0 -0.203586 7.355408 1.467826 3 9 0 3.054923 10.102381 4.835535 4 8 0 2.795757 5.892482 5.092403 5 1 0 1.848598 5.713655 5.056496 6 7 0 4.825378 6.250023 1.486279 7 7 0 4.794771 8.246457 2.542999 8 7 0 4.713264 7.233253 3.433527 9 7 0 1.924310 7.702737 8.770839 10 7 0 -0.168183 9.200040 15.905337 11 6 0 4.864250 7.603950 1.395704 12 6 0 4.719677 6.055164 2.783234 13 6 0 4.478089 7.503279 4.826036 14 6 0 2.992697 7.285282 5.184378 15 6 0 2.086292 8.055935 4.170266 16 6 0 1.291247 7.347082 3.270555 17 6 0 0.557306 8.048016 2.330708 18 6 0 0.529585 9.442627 2.312425 19 6 0 1.357701 10.111243 3.179560 20 6 0 2.140990 9.441468 4.067296 21 6 0 2.641616 7.810412 6.510102 22 6 0 2.259325 7.094468 7.629694 23 6 0 1.765562 5.490816 9.380490 24 6 0 1.654985 6.829081 9.751421 25 6 0 1.266454 7.316553 11.080808 26 6 0 1.070410 6.442313 12.152831 27 6 0 0.701185 6.922703 13.394973 28 6 0 0.523249 8.296113 13.582257 29 6 0 0.719761 9.179052 12.516721 30 6 0 1.088557 8.688662 11.278707 31 6 0 0.141660 8.795881 14.864530 32 1 0 4.952227 8.129966 0.460004 33 1 0 4.647799 5.111006 3.294406 34 1 0 1.281016 6.268611 3.235144 35 1 0 -0.185342 9.941242 1.667088 36 1 0 2.660962 8.883478 6.635185 37 1 0 1.585649 4.618592 9.986069 38 1 0 1.211317 5.378257 12.027239 39 1 0 0.551713 6.243770 14.221542 40 1 0 0.581716 10.239941 12.665858 41 1 0 1.242941 9.360582 10.447648 42 1 0 4.763422 8.531832 5.012631 43 1 0 5.075308 6.832108 5.440651 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.047212 0.000000 3 F 5.659343 5.431870 0.000000 4 O 2.787683 4.926842 4.225684 0.000000 5 H 2.760678 4.448074 4.556858 0.964561 0.000000 6 N 6.854543 5.149048 5.403026 4.153471 4.679247 7 N 6.506590 5.189754 3.424507 4.004587 4.627384 8 N 5.341911 5.296633 3.598280 2.868165 3.626226 9 N 2.595714 7.614629 4.745860 4.191340 4.214086 10 N 9.328335 14.554919 11.564737 11.689501 11.572366 11 C 7.256551 5.074439 4.620418 4.568738 5.105758 12 C 5.614811 5.259226 4.833561 3.010015 3.677967 13 C 4.289988 5.763465 2.963246 2.344325 3.189057 14 C 3.325091 4.902439 2.839298 1.409658 1.948159 15 C 4.512548 3.610743 2.359824 2.456462 2.515586 16 C 5.013763 2.341886 3.626484 2.774625 2.483608 17 C 6.301020 1.342844 4.090558 4.157397 3.814000 18 C 7.037132 2.367988 3.630247 5.046518 4.814037 19 C 6.680912 3.600316 2.371264 4.850250 4.806521 20 C 5.529389 4.075038 1.364650 3.751648 3.867892 21 C 2.809333 5.807474 2.868470 2.389997 2.671748 22 C 1.769695 6.640982 4.181846 2.858387 2.949015 23 C 1.690053 8.364479 6.601939 4.428355 4.330529 24 C 2.555302 8.505837 6.069617 4.887231 4.829491 25 C 3.984871 9.724811 7.068444 6.342535 6.261031 26 C 4.674191 10.799358 8.418860 7.288949 7.175966 27 C 6.048753 11.969239 9.429444 8.624457 8.503444 28 C 6.750451 12.172619 9.283163 9.111496 9.006345 29 C 6.299909 11.236384 8.081221 8.380442 8.302903 30 C 4.993988 9.985018 6.883288 7.000251 6.938605 31 C 8.173001 13.478347 10.524960 10.534156 10.421674 32 H 8.281908 5.310184 5.160955 5.578155 6.049694 33 H 5.085797 5.648865 5.461334 2.696953 3.362094 34 H 4.721139 2.551193 4.517277 2.425969 1.986819 35 H 8.016623 2.593564 4.534792 6.083765 5.787701 36 H 3.753036 6.102642 2.208998 3.368146 3.633176 37 H 2.421020 9.124253 7.665423 5.199531 5.056580 38 H 4.384010 10.835695 8.799821 7.132099 7.007845 39 H 6.734831 12.824331 10.452371 9.407460 9.271515 40 H 7.131418 11.590218 8.212773 9.008863 8.943973 41 H 4.942083 9.313987 5.943850 6.566400 6.536927 42 H 4.922909 6.214563 2.327436 3.293059 4.054656 43 H 3.968054 6.627512 3.891376 2.490085 3.436592 6 7 8 9 10 6 N 0.000000 7 N 2.259058 0.000000 8 N 2.184281 1.351394 0.000000 9 N 7.974420 6.879038 6.040329 0.000000 10 N 15.541798 14.286088 13.536722 7.584294 0.000000 11 C 1.357510 1.316787 2.076760 7.940126 15.440283 12 C 1.315764 2.205701 1.345665 6.810285 14.351690 13 C 3.584025 2.421747 1.437812 4.703513 12.133332 14 C 4.255163 3.338894 2.455308 3.765424 11.340037 15 C 4.238831 3.165463 2.849661 4.616953 12.004313 16 C 4.108194 3.689565 3.427786 5.548007 12.853058 17 C 4.707683 4.247417 4.376304 6.592663 13.642729 18 C 5.415632 4.435741 4.862240 6.832539 13.612972 19 C 5.459030 3.961829 4.427994 6.114274 12.849281 20 C 4.904376 3.285435 3.448836 5.019307 12.063572 21 C 5.695825 4.534768 3.753685 2.374247 9.904367 22 C 6.711129 5.799140 4.863013 1.335828 8.877640 23 C 8.500437 7.970003 6.862318 2.299885 7.750570 24 C 8.871260 7.989278 7.030804 1.340654 6.842227 25 C 10.288752 9.284823 8.388585 2.432668 5.374178 26 C 11.309822 10.463014 9.482733 3.708866 4.818763 27 C 12.620557 11.673693 10.743539 4.846350 3.499142 28 C 13.000287 11.836958 11.030985 5.046267 2.586864 29 C 12.128723 10.814368 10.111311 4.202627 3.503085 30 C 10.761154 9.499693 8.763764 2.821336 4.821474 31 C 14.401257 13.182315 12.410045 6.442506 1.158718 32 H 2.145581 2.092183 3.114969 8.855550 16.307114 33 H 2.144345 3.227579 2.127810 6.642724 14.104945 34 H 3.952388 4.091138 3.570745 5.754517 13.085384 35 H 6.226162 5.333014 5.869399 7.741112 14.257539 36 H 6.175031 4.658855 4.145576 2.549082 9.697422 37 H 9.241419 8.880268 7.717139 3.332181 7.687869 38 H 11.177354 10.536533 9.463432 4.063953 5.616822 39 H 13.433211 12.585811 11.605121 5.807131 3.477492 40 H 12.605994 11.144330 10.552052 4.838506 3.483959 41 H 10.139801 8.737291 8.109659 2.454466 5.639452 42 H 4.200672 2.486263 2.045090 4.782476 11.975737 43 H 4.004790 3.236583 2.078591 4.666575 11.941982 11 12 13 14 15 11 C 0.000000 12 C 2.084437 0.000000 13 C 3.453467 2.515639 0.000000 14 C 4.237724 3.203302 1.543477 0.000000 15 C 3.952155 3.586315 2.540896 1.563297 0.000000 16 C 4.043191 3.696034 3.549631 2.561537 1.394291 17 C 4.429581 4.636979 4.679310 3.828358 2.392036 18 C 4.796918 5.408645 5.066557 4.355362 2.792459 19 C 4.665249 5.283156 4.387389 3.831262 2.395128 20 C 4.234385 4.445840 3.129583 2.573405 1.390430 21 C 5.580304 4.613976 2.510586 1.468524 2.417333 22 C 6.775532 5.533684 3.598685 2.560042 3.594718 23 C 8.821792 7.250453 5.670173 4.725815 5.816282 24 C 8.984309 7.651595 5.716981 4.780740 5.730662 25 C 10.335762 9.075549 7.033608 6.144004 6.998172 26 C 11.465531 10.062623 8.149837 7.277714 8.207139 27 C 12.719185 11.380242 9.382364 8.532079 9.396699 28 C 12.955132 11.800456 9.640578 8.811602 9.543917 29 C 11.972249 10.977193 8.722378 7.906697 8.531829 30 C 10.635140 9.606946 7.384512 6.537283 7.205952 31 C 14.322459 13.207100 11.011212 10.203709 10.894788 32 H 1.077018 3.123504 4.436190 5.183913 4.688828 33 H 3.141129 1.076057 2.845640 3.322474 4.000132 34 H 4.243375 3.474791 3.778441 2.786214 2.171969 35 H 5.570902 6.356618 6.137606 5.433727 3.870479 36 H 5.826133 5.203383 2.912030 2.183832 2.662874 37 H 9.667262 7.985406 6.581304 5.669855 6.774181 38 H 11.459807 9.910521 8.188092 7.323579 8.346710 39 H 13.599638 12.175482 10.260522 9.418783 10.327972 40 H 12.341188 11.502232 9.172451 8.397344 8.899928 41 H 9.906428 9.041943 6.746724 5.922038 6.466751 42 H 3.735411 3.332568 1.083584 2.172291 2.846591 43 H 4.123334 2.791412 1.088527 2.146697 3.470712 16 17 18 19 20 16 C 0.000000 17 C 1.383217 0.000000 18 C 2.426819 1.395006 0.000000 19 C 2.766456 2.370250 1.372861 0.000000 20 C 2.396520 2.732307 2.382479 1.360227 0.000000 21 C 3.540174 4.676338 4.974465 4.246737 2.979642 22 C 4.472480 5.646714 6.064586 5.451381 4.267679 23 C 6.403281 7.595959 8.191581 7.743787 6.631638 24 C 6.511701 7.599848 7.964661 7.351893 6.274555 25 C 7.810352 8.809211 9.052498 8.381429 7.380341 26 C 8.930968 9.965724 10.301843 9.698617 8.690048 27 C 10.150474 11.122275 11.366721 10.721589 9.768458 28 C 10.383722 11.254336 11.328003 10.592786 9.719228 29 C 9.443214 10.249902 10.209471 9.405239 8.572137 30 C 8.122279 8.986620 9.015272 8.227537 7.326580 31 C 11.740563 12.562992 12.574741 11.821483 10.999744 32 H 4.681333 4.777193 4.971348 4.923623 4.757693 33 H 4.033243 5.127073 6.056973 5.986678 5.063038 34 H 1.079101 2.123215 3.389754 3.843799 3.391025 35 H 3.388375 2.139210 1.084526 2.167361 3.379733 36 H 3.944283 4.863321 4.851977 3.891946 2.678764 37 H 7.254616 8.451212 9.125316 8.749271 7.655090 38 H 8.975644 10.078595 10.552795 10.035139 8.985247 39 H 11.031243 12.026939 12.331271 11.727417 10.763817 40 H 9.856155 10.565059 10.384220 9.518853 8.775201 41 H 7.454339 8.250917 8.166851 7.307651 6.443750 42 H 4.061337 5.011806 5.103532 4.177754 2.932276 43 H 4.392452 5.618053 6.104442 5.448473 4.159937 21 22 23 24 25 21 C 0.000000 22 C 1.382826 0.000000 23 C 3.793036 2.425034 0.000000 24 C 3.527407 2.222022 1.393115 0.000000 25 C 4.798575 3.597958 2.544308 1.468283 0.000000 26 C 6.015045 4.722033 3.012384 2.501617 1.397126 27 C 7.207964 5.974592 4.393094 3.767489 2.414540 28 C 7.398565 6.315926 5.202680 4.255387 2.787317 29 C 6.453384 5.531616 4.953052 3.747518 2.414461 30 C 5.091454 4.150596 3.779918 2.472142 1.397675 31 C 8.775956 7.728012 6.605695 5.683515 4.215463 32 H 6.484190 7.728417 9.833362 9.944573 11.271559 33 H 4.653200 5.332322 6.744774 7.321323 8.770747 34 H 3.867006 4.577248 6.213295 6.551019 7.915355 35 H 5.998909 7.045083 9.116408 8.856003 9.880022 36 H 1.080505 2.085884 4.455176 3.865677 4.915635 37 H 4.835817 3.483720 1.076972 2.223989 2.929050 38 H 6.196768 4.835505 2.706499 2.735156 2.157721 39 H 8.141766 6.862367 5.047390 4.641312 3.394985 40 H 6.931027 6.170196 5.894856 4.613006 3.395210 41 H 4.456859 3.756218 4.048092 2.657633 2.139977 42 H 2.695353 3.896862 6.108448 5.917590 7.108338 43 H 2.832606 3.576381 5.317501 5.502849 6.823007 26 27 28 29 30 26 C 0.000000 27 C 1.382035 0.000000 28 C 2.404001 1.397495 0.000000 29 C 2.783004 2.421319 1.397700 0.000000 30 C 2.410499 2.783389 2.404165 1.381727 0.000000 31 C 3.708797 2.445703 1.428147 2.448108 3.710288 32 H 12.435388 13.669026 13.850522 12.821028 11.501496 33 H 9.645817 10.994520 11.532420 10.818021 9.445470 34 H 8.921865 10.197361 10.571080 9.743375 8.401940 35 H 11.125207 12.142521 12.049058 10.913967 9.776247 36 H 6.239676 7.306168 7.292230 6.200652 4.906394 37 H 2.878591 4.208543 5.252183 5.286942 4.299242 38 H 1.080668 2.125145 3.377189 3.863581 3.396197 39 H 2.141969 1.080049 2.149793 3.398608 3.863415 40 H 3.863159 3.398522 2.149807 1.080178 2.141855 41 H 3.384333 3.863093 3.387746 2.141899 1.079801 42 H 8.305834 9.452763 9.564158 8.548768 7.265874 43 H 7.825887 9.078127 9.441943 8.634216 7.309163 31 32 33 34 35 31 C 0.000000 32 H 15.201163 0.000000 33 H 12.951887 4.152184 0.000000 34 H 11.955244 4.964255 3.560729 0.000000 35 H 13.251086 5.579640 7.024144 4.254083 0.000000 36 H 8.606781 6.629520 5.416630 4.505781 5.822569 37 H 6.582874 10.696238 7.375472 6.956318 10.033566 38 H 4.568866 12.464640 9.388462 8.837338 11.406324 39 H 2.663615 14.570592 11.724478 11.010606 13.108351 40 H 2.667043 13.135305 11.430798 10.256650 11.029531 41 H 4.586999 10.725029 8.990041 7.847417 8.914897 42 H 10.885326 4.574227 3.829846 4.517608 6.137537 43 H 10.816967 5.148440 2.784121 4.424754 7.181986 36 37 38 39 40 36 H 0.000000 37 H 5.529373 0.000000 38 H 6.592593 2.209885 0.000000 39 H 8.304805 4.652898 2.449317 0.000000 40 H 6.521677 6.307830 4.943704 4.288407 0.000000 41 H 4.095520 4.776712 4.284277 4.943135 2.476075 42 H 2.678931 7.081438 8.471553 10.381606 8.886855 43 H 3.385867 6.143142 7.773497 9.895104 9.165659 41 42 43 41 H 0.000000 42 H 6.528401 0.000000 43 H 6.793396 1.780319 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3366375 0.0584630 0.0557307 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.4823108431 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.4470648621 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-47478.chk" B after Tr= 0.000037 -0.000021 0.000012 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 733. Iteration 1 A*A^-1 deviation from orthogonality is 2.45D-15 for 758 610. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 733. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2475 1690. Error on total polarization charges = 0.00602 SCF Done: E(RPW6B95D3) = -1756.79213802 A.U. after 5 cycles NFock= 5 Conv=0.33D-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 -0.000000587 -0.000000049 -0.000000086 2 9 -0.000000984 0.000001121 0.000000398 3 9 0.000000650 0.000000030 0.000000204 4 8 -0.000000834 0.000000002 -0.000000215 5 1 -0.000000914 0.000000212 -0.000000098 6 7 -0.000001319 -0.000000493 -0.000000587 7 7 -0.000000517 -0.000000580 -0.000000372 8 7 -0.000000711 -0.000000511 -0.000000452 9 7 0.000000357 -0.000000098 0.000000046 10 7 0.000002041 0.000000109 0.000000459 11 6 -0.000000932 -0.000000486 -0.000000441 12 6 -0.000001190 -0.000000514 -0.000000510 13 6 -0.000000386 -0.000000616 -0.000000390 14 6 -0.000000354 -0.000000166 -0.000000078 15 6 -0.000000263 -0.000000019 0.000000118 16 6 -0.000000736 0.000000517 0.000000086 17 6 -0.000000585 0.000000976 0.000000326 18 6 -0.000000248 0.000000593 0.000000346 19 6 0.000000007 0.000000899 0.000000106 20 6 0.000000035 -0.000000041 0.000000106 21 6 -0.000000021 -0.000000178 0.000000013 22 6 -0.000000044 -0.000000050 -0.000000077 23 6 -0.000000249 -0.000000091 -0.000000137 24 6 0.000000259 0.000000040 -0.000000130 25 6 0.000000618 -0.000000028 0.000000174 26 6 0.000000506 -0.000000022 0.000000156 27 6 0.000000900 0.000000044 0.000000195 28 6 0.000001346 0.000000036 0.000000338 29 6 0.000001422 0.000000065 0.000000372 30 6 0.000001082 0.000000086 0.000000236 31 6 0.000001709 0.000000119 0.000000448 32 1 -0.000000908 -0.000000444 -0.000000445 33 1 -0.000001404 -0.000000565 -0.000000582 34 1 -0.000001035 0.000000549 0.000000056 35 1 -0.000000096 0.000001096 0.000000581 36 1 0.000000383 -0.000000176 -0.000000004 37 1 -0.000000417 0.000000008 -0.000000118 38 1 0.000000176 -0.000000023 0.000000009 39 1 0.000000818 0.000000033 0.000000169 40 1 0.000001799 0.000000109 0.000000443 41 1 0.000001144 0.000000041 0.000000267 42 1 -0.000000016 -0.000000719 -0.000000381 43 1 -0.000000503 -0.000000817 -0.000000549 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002041 RMS 0.000000597 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000363 RMS 0.000000048 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= -4.55D-13 DEPred=-3.94D-12 R= 1.16D-01 Trust test= 1.16D-01 RLast= 8.26D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 0 -1 1 0 Eigenvalues --- 0.00089 0.00355 0.00558 0.00670 0.01094 Eigenvalues --- 0.01190 0.01468 0.01531 0.01616 0.01839 Eigenvalues --- 0.01851 0.01880 0.01957 0.02085 0.02120 Eigenvalues --- 0.02122 0.02143 0.02182 0.02188 0.02217 Eigenvalues --- 0.02226 0.02232 0.02254 0.02259 0.02269 Eigenvalues --- 0.02306 0.02364 0.02428 0.02508 0.02530 Eigenvalues --- 0.02603 0.03418 0.04299 0.05302 0.05437 Eigenvalues --- 0.05609 0.06211 0.06390 0.07172 0.07476 Eigenvalues --- 0.08124 0.08157 0.09305 0.12723 0.13094 Eigenvalues --- 0.15492 0.15722 0.15836 0.15920 0.15979 Eigenvalues --- 0.16001 0.16004 0.16012 0.16036 0.16119 Eigenvalues --- 0.16213 0.16544 0.19821 0.21607 0.22058 Eigenvalues --- 0.22856 0.23066 0.23307 0.23534 0.23685 Eigenvalues --- 0.23925 0.24327 0.24792 0.24909 0.24930 Eigenvalues --- 0.25131 0.25747 0.25864 0.26249 0.26569 Eigenvalues --- 0.27579 0.30947 0.32869 0.34242 0.34688 Eigenvalues --- 0.34913 0.35414 0.35515 0.35798 0.35861 Eigenvalues --- 0.35883 0.35937 0.35978 0.36061 0.36264 Eigenvalues --- 0.36429 0.36516 0.37043 0.38580 0.39861 Eigenvalues --- 0.40537 0.41146 0.41735 0.42357 0.42998 Eigenvalues --- 0.43829 0.44800 0.45065 0.46137 0.46297 Eigenvalues --- 0.46845 0.47260 0.47502 0.47614 0.49541 Eigenvalues --- 0.49844 0.51427 0.52350 0.52667 0.53707 Eigenvalues --- 0.53929 0.54480 0.54563 0.55984 0.57036 Eigenvalues --- 0.60953 0.67583 1.28710 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 60 59 58 57 56 55 54 53 52 51 RFO step: Lambda=-2.34094251D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.90678881D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005253 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34424 -0.00000 0.00000 0.00000 0.00000 3.34424 R2 3.19374 -0.00000 0.00000 -0.00000 -0.00000 3.19374 R3 2.53761 -0.00000 0.00000 0.00000 0.00000 2.53761 R4 2.57881 0.00000 0.00000 0.00000 0.00000 2.57882 R5 1.82276 0.00000 0.00000 0.00000 0.00000 1.82276 R6 2.66387 -0.00000 0.00000 -0.00000 -0.00000 2.66387 R7 2.56532 0.00000 0.00000 -0.00000 -0.00000 2.56532 R8 2.48643 0.00000 0.00000 0.00000 0.00000 2.48643 R9 2.55376 -0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48837 0.00000 0.00000 0.00000 0.00000 2.48837 R11 2.54294 0.00000 0.00000 0.00000 0.00000 2.54294 R12 2.71707 -0.00000 0.00000 -0.00000 -0.00000 2.71707 R13 2.52435 -0.00000 0.00000 0.00000 0.00000 2.52435 R14 2.53347 -0.00000 0.00000 -0.00000 -0.00000 2.53347 R15 2.18966 -0.00000 0.00000 -0.00000 -0.00000 2.18966 R16 2.03527 0.00000 0.00000 0.00000 0.00000 2.03527 R17 2.03345 0.00000 0.00000 0.00000 0.00000 2.03345 R18 2.91675 -0.00000 0.00000 0.00000 0.00000 2.91675 R19 2.04768 -0.00000 0.00000 0.00000 0.00000 2.04768 R20 2.05702 -0.00000 0.00000 -0.00000 -0.00000 2.05702 R21 2.95420 0.00000 0.00000 -0.00000 -0.00000 2.95420 R22 2.77511 -0.00000 0.00000 0.00000 0.00000 2.77511 R23 2.63483 0.00000 0.00000 -0.00000 -0.00000 2.63483 R24 2.62753 0.00000 0.00000 0.00000 0.00000 2.62753 R25 2.61390 -0.00000 0.00000 0.00000 0.00000 2.61390 R26 2.03921 -0.00000 0.00000 -0.00000 -0.00000 2.03921 R27 2.63618 -0.00000 0.00000 -0.00000 -0.00000 2.63618 R28 2.59433 0.00000 0.00000 0.00000 0.00000 2.59433 R29 2.04946 -0.00000 0.00000 -0.00000 -0.00000 2.04946 R30 2.57046 0.00000 0.00000 0.00000 0.00000 2.57046 R31 2.61316 -0.00000 0.00000 -0.00000 -0.00000 2.61316 R32 2.04186 -0.00000 0.00000 -0.00000 -0.00000 2.04186 R33 2.63261 0.00000 0.00000 0.00000 0.00000 2.63261 R34 2.03518 -0.00000 0.00000 -0.00000 -0.00000 2.03518 R35 2.77465 0.00000 0.00000 -0.00000 -0.00000 2.77465 R36 2.64018 0.00000 0.00000 -0.00000 -0.00000 2.64018 R37 2.64122 0.00000 0.00000 -0.00000 -0.00000 2.64122 R38 2.61167 -0.00000 0.00000 0.00000 0.00000 2.61167 R39 2.04217 -0.00000 0.00000 0.00000 0.00000 2.04217 R40 2.64088 -0.00000 0.00000 -0.00000 -0.00000 2.64088 R41 2.04100 -0.00000 0.00000 -0.00000 -0.00000 2.04100 R42 2.64127 -0.00000 0.00000 0.00000 0.00000 2.64127 R43 2.69881 -0.00000 0.00000 0.00000 0.00000 2.69881 R44 2.61109 0.00000 0.00000 0.00000 0.00000 2.61109 R45 2.04124 -0.00000 0.00000 0.00000 0.00000 2.04124 R46 2.04053 -0.00000 0.00000 0.00000 0.00000 2.04053 A1 1.55286 -0.00000 0.00000 -0.00000 -0.00000 1.55286 A2 1.89948 0.00000 0.00000 -0.00000 -0.00000 1.89948 A3 1.78828 -0.00000 0.00000 -0.00000 -0.00000 1.78828 A4 1.78391 0.00000 0.00000 0.00000 0.00000 1.78391 A5 1.91521 -0.00000 0.00000 -0.00000 -0.00000 1.91521 A6 2.10281 0.00000 0.00000 0.00000 0.00000 2.10281 A7 2.25650 -0.00000 0.00000 0.00000 0.00000 2.25650 A8 1.95894 -0.00000 0.00000 -0.00000 -0.00000 1.95894 A9 2.01197 0.00000 0.00000 0.00000 0.00000 2.01197 A10 2.15007 -0.00000 0.00000 0.00000 0.00000 2.15007 A11 2.12112 0.00000 0.00000 -0.00000 -0.00000 2.12112 A12 1.92524 0.00000 0.00000 0.00000 0.00000 1.92524 A13 2.21875 -0.00000 0.00000 -0.00000 -0.00000 2.21875 A14 2.13919 0.00000 0.00000 0.00000 0.00000 2.13919 A15 1.93450 -0.00000 0.00000 0.00000 0.00000 1.93450 A16 1.87756 -0.00000 0.00000 -0.00000 -0.00000 1.87756 A17 1.91910 0.00000 0.00000 0.00000 0.00000 1.91910 A18 1.92570 0.00000 0.00000 -0.00000 -0.00000 1.92570 A19 1.88581 -0.00000 0.00000 0.00000 0.00000 1.88581 A20 1.92151 -0.00000 0.00000 0.00000 0.00000 1.92151 A21 1.83263 -0.00000 0.00000 0.00000 0.00000 1.83263 A22 1.94308 0.00000 0.00000 -0.00000 -0.00000 1.94308 A23 1.95931 0.00000 0.00000 -0.00000 -0.00000 1.95931 A24 1.91532 0.00000 0.00000 -0.00000 -0.00000 1.91532 A25 1.97051 0.00000 0.00000 -0.00000 -0.00000 1.97051 A26 1.84494 -0.00000 0.00000 0.00000 0.00000 1.84495 A27 2.09276 0.00000 0.00000 -0.00000 -0.00000 2.09276 A28 2.11351 0.00000 0.00000 0.00000 0.00000 2.11351 A29 2.07288 -0.00000 0.00000 -0.00000 -0.00000 2.07288 A30 2.07531 0.00000 0.00000 -0.00000 -0.00000 2.07531 A31 2.13493 -0.00000 0.00000 0.00000 0.00000 2.13493 A32 2.07045 -0.00000 0.00000 0.00000 0.00000 2.07045 A33 2.06678 -0.00000 0.00000 -0.00000 -0.00000 2.06678 A34 2.08972 -0.00000 0.00000 -0.00000 -0.00000 2.08972 A35 2.12474 0.00000 0.00000 0.00000 0.00000 2.12474 A36 2.05626 0.00000 0.00000 0.00000 0.00000 2.05626 A37 2.07205 -0.00000 0.00000 -0.00000 -0.00000 2.07205 A38 2.15264 -0.00000 0.00000 -0.00000 -0.00000 2.15264 A39 2.11738 -0.00000 0.00000 -0.00000 -0.00000 2.11738 A40 2.05699 -0.00000 0.00000 -0.00000 -0.00000 2.05698 A41 2.11133 -0.00000 0.00000 -0.00000 -0.00000 2.11133 A42 2.11337 0.00000 0.00000 0.00000 0.00000 2.11337 A43 2.22921 0.00000 0.00000 -0.00000 -0.00000 2.22921 A44 2.04357 -0.00000 0.00000 -0.00000 -0.00000 2.04357 A45 2.01020 -0.00000 0.00000 0.00000 0.00000 2.01020 A46 1.96628 0.00000 0.00000 0.00000 0.00000 1.96628 A47 2.19193 0.00000 0.00000 0.00000 0.00000 2.19193 A48 2.12377 -0.00000 0.00000 -0.00000 -0.00000 2.12377 A49 1.94758 -0.00000 0.00000 -0.00000 -0.00000 1.94757 A50 2.10236 0.00000 0.00000 0.00000 0.00000 2.10236 A51 2.23321 -0.00000 0.00000 -0.00000 -0.00000 2.23321 A52 1.99908 0.00000 0.00000 0.00000 0.00000 1.99908 A53 2.09328 0.00000 0.00000 0.00000 0.00000 2.09328 A54 2.19076 -0.00000 0.00000 -0.00000 -0.00000 2.19076 A55 2.12246 0.00000 0.00000 -0.00000 -0.00000 2.12246 A56 2.08037 0.00000 0.00000 0.00000 0.00000 2.08037 A57 2.08036 -0.00000 0.00000 0.00000 0.00000 2.08036 A58 2.10554 0.00000 0.00000 -0.00000 -0.00000 2.10554 A59 2.10442 -0.00000 0.00000 -0.00000 -0.00000 2.10442 A60 2.07321 0.00000 0.00000 0.00000 0.00000 2.07321 A61 2.08986 0.00000 0.00000 -0.00000 -0.00000 2.08986 A62 2.10170 -0.00000 0.00000 0.00000 0.00000 2.10170 A63 2.09162 -0.00000 0.00000 -0.00000 -0.00000 2.09162 A64 2.09527 0.00000 0.00000 0.00000 0.00000 2.09527 A65 2.09238 -0.00000 0.00000 -0.00000 -0.00000 2.09238 A66 2.09554 0.00000 0.00000 -0.00000 -0.00000 2.09554 A67 2.09022 0.00000 0.00000 -0.00000 -0.00000 2.09022 A68 2.09117 -0.00000 0.00000 -0.00000 -0.00000 2.09117 A69 2.10179 -0.00000 0.00000 0.00000 0.00000 2.10179 A70 2.10512 -0.00000 0.00000 -0.00000 -0.00000 2.10512 A71 2.07568 -0.00000 0.00000 0.00000 0.00000 2.07568 A72 2.10239 0.00000 0.00000 0.00000 0.00000 2.10239 A73 3.14039 -0.00000 0.00000 -0.00000 -0.00000 3.14039 A74 3.14133 0.00000 0.00000 -0.00000 -0.00000 3.14133 D1 -0.00331 -0.00000 0.00000 -0.00000 -0.00000 -0.00331 D2 3.08612 -0.00000 0.00000 -0.00000 -0.00000 3.08612 D3 -0.00231 0.00000 0.00000 -0.00000 -0.00000 -0.00231 D4 3.13037 0.00000 0.00000 -0.00001 -0.00001 3.13036 D5 -2.86312 0.00000 0.00000 0.00000 0.00000 -2.86312 D6 -0.79163 0.00000 0.00000 0.00000 0.00000 -0.79163 D7 1.27285 0.00000 0.00000 0.00000 0.00000 1.27285 D8 0.00408 0.00000 0.00000 0.00000 0.00000 0.00409 D9 3.13865 -0.00000 0.00000 -0.00000 -0.00000 3.13865 D10 -0.01312 -0.00000 0.00000 -0.00000 -0.00000 -0.01312 D11 3.13016 -0.00000 0.00000 -0.00000 -0.00000 3.13016 D12 -0.01427 -0.00000 0.00000 0.00000 0.00000 -0.01427 D13 -3.02741 -0.00000 0.00000 -0.00000 -0.00000 -3.02741 D14 0.00631 -0.00000 0.00000 -0.00000 -0.00000 0.00631 D15 -3.12838 0.00000 0.00000 0.00000 0.00000 -3.12838 D16 0.01816 0.00000 0.00000 0.00000 0.00000 0.01816 D17 -3.12503 0.00000 0.00000 -0.00000 -0.00000 -3.12503 D18 3.01664 0.00000 0.00000 0.00000 0.00000 3.01664 D19 -0.12655 0.00000 0.00000 0.00000 0.00000 -0.12655 D20 1.74106 0.00000 0.00000 0.00000 0.00000 1.74106 D21 -0.36561 0.00000 0.00000 0.00000 0.00000 -0.36561 D22 -2.45820 0.00000 0.00000 0.00000 0.00000 -2.45820 D23 -1.24411 0.00000 0.00000 0.00000 0.00000 -1.24411 D24 2.93240 -0.00000 0.00000 0.00000 0.00000 2.93240 D25 0.83981 -0.00000 0.00000 0.00000 0.00000 0.83981 D26 0.00822 0.00000 0.00000 0.00000 0.00000 0.00822 D27 -3.08353 0.00000 0.00000 0.00000 0.00000 -3.08352 D28 -0.01022 -0.00000 0.00000 -0.00000 -0.00000 -0.01022 D29 -3.14069 -0.00000 0.00000 0.00000 0.00000 -3.14069 D30 1.21083 -0.00000 0.00000 -0.00000 -0.00000 1.21083 D31 -0.87924 -0.00000 0.00000 -0.00000 -0.00000 -0.87924 D32 -2.93236 -0.00000 0.00000 -0.00000 -0.00000 -2.93236 D33 -2.99446 -0.00000 0.00000 -0.00000 -0.00000 -2.99446 D34 1.19865 -0.00000 0.00000 -0.00000 -0.00000 1.19865 D35 -0.85447 0.00000 0.00000 -0.00000 -0.00000 -0.85447 D36 -0.89297 -0.00000 0.00000 -0.00000 -0.00000 -0.89297 D37 -2.98304 0.00000 0.00000 -0.00000 -0.00000 -2.98305 D38 1.24702 0.00000 0.00000 -0.00000 -0.00000 1.24702 D39 -0.07081 0.00000 0.00000 -0.00000 -0.00000 -0.07081 D40 -3.11477 0.00000 0.00000 -0.00000 -0.00000 -3.11477 D41 1.95042 -0.00000 0.00000 -0.00000 -0.00000 1.95042 D42 -1.09354 -0.00000 0.00000 -0.00000 -0.00000 -1.09354 D43 -2.20288 -0.00000 0.00000 -0.00000 -0.00000 -2.20289 D44 1.03634 -0.00000 0.00000 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-3.10264 -0.00000 0.00000 -0.00000 -0.00000 -3.10264 D64 0.10829 -0.00000 0.00000 -0.00000 -0.00000 0.10828 D65 0.10687 0.00000 0.00000 -0.00000 -0.00000 0.10687 D66 -2.96539 -0.00000 0.00000 -0.00000 -0.00000 -2.96539 D67 -0.04617 0.00000 0.00000 0.00000 0.00000 -0.04617 D68 3.02264 0.00000 0.00000 0.00000 0.00000 3.02264 D69 3.03001 0.00000 0.00000 0.00000 0.00000 3.03001 D70 -0.05150 0.00000 0.00000 0.00000 0.00000 -0.05150 D71 0.09394 0.00000 0.00000 -0.00000 -0.00000 0.09394 D72 -3.10423 0.00000 0.00000 -0.00000 -0.00000 -3.10423 D73 -3.07043 0.00000 0.00000 0.00000 0.00000 -3.07043 D74 0.01459 0.00000 0.00000 -0.00000 -0.00000 0.01459 D75 0.00762 -0.00000 0.00000 0.00000 0.00000 0.00763 D76 3.13738 0.00000 0.00000 -0.00000 -0.00000 3.13737 D77 -3.12422 -0.00000 0.00000 0.00001 0.00001 -3.12421 D78 0.00554 0.00000 0.00000 0.00001 0.00001 0.00554 D79 -3.06112 0.00000 0.00000 0.00009 0.00009 -3.06103 D80 0.08033 0.00000 0.00000 0.00008 0.00008 0.08041 D81 0.09291 0.00000 0.00000 0.00009 0.00009 0.09300 D82 -3.04884 0.00000 0.00000 0.00009 0.00009 -3.04875 D83 -3.13844 -0.00000 0.00000 0.00000 0.00000 -3.13844 D84 0.01037 0.00000 0.00000 0.00001 0.00001 0.01038 D85 0.00330 -0.00000 0.00000 0.00000 0.00000 0.00331 D86 -3.13107 0.00000 0.00000 0.00001 0.00001 -3.13106 D87 3.13867 -0.00000 0.00000 -0.00000 -0.00000 3.13867 D88 -0.00176 0.00000 0.00000 -0.00000 -0.00000 -0.00176 D89 -0.00307 -0.00000 0.00000 -0.00000 -0.00000 -0.00307 D90 3.13969 0.00000 0.00000 -0.00000 -0.00000 3.13968 D91 -0.00119 0.00000 0.00000 -0.00000 -0.00000 -0.00119 D92 -3.14033 0.00000 0.00000 0.00000 0.00000 -3.14033 D93 3.13331 -0.00000 0.00000 -0.00001 -0.00001 3.13330 D94 -0.00582 -0.00000 0.00000 -0.00001 -0.00001 -0.00583 D95 -0.00119 -0.00000 0.00000 -0.00000 -0.00000 -0.00119 D96 3.14154 -0.00000 0.00000 0.00000 0.00000 3.14154 D97 3.13796 -0.00000 0.00000 -0.00000 -0.00000 3.13796 D98 -0.00250 -0.00000 0.00000 -0.00000 -0.00000 -0.00250 D99 0.00142 -0.00000 0.00000 0.00000 0.00000 0.00142 D100 -3.14100 -0.00000 0.00000 0.00000 0.00000 -3.14100 D101 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D102 -0.00054 -0.00000 0.00000 -0.00000 -0.00000 -0.00054 D103 0.00073 0.00000 0.00000 0.00000 0.00000 0.00073 D104 3.14114 0.00000 0.00000 0.00000 0.00000 3.14114 D105 -3.14003 0.00000 0.00000 0.00000 0.00000 -3.14003 D106 0.00038 -0.00000 0.00000 0.00000 0.00000 0.00038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000320 0.000006 NO RMS Displacement 0.000053 0.000004 NO Predicted change in Energy=-1.575091D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230408 5.330083 7.763595 2 9 0 -0.203576 7.355449 1.467810 3 9 0 3.054944 10.102379 4.835543 4 8 0 2.795733 5.892482 5.092399 5 1 0 1.848572 5.713667 5.056487 6 7 0 4.825372 6.250003 1.486284 7 7 0 4.794784 8.246436 2.543006 8 7 0 4.713261 7.233233 3.433532 9 7 0 1.924306 7.702738 8.770839 10 7 0 -0.168172 9.200033 15.905345 11 6 0 4.864260 7.603930 1.395711 12 6 0 4.719663 6.055144 2.783238 13 6 0 4.478084 7.503260 4.826041 14 6 0 2.992688 7.285279 5.184377 15 6 0 2.086296 8.055944 4.170263 16 6 0 1.291248 7.347103 3.270546 17 6 0 0.557320 8.048047 2.330697 18 6 0 0.529614 9.442658 2.312416 19 6 0 1.357732 10.111264 3.179558 20 6 0 2.141009 9.441477 4.067297 21 6 0 2.641610 7.810410 6.510102 22 6 0 2.259312 7.094468 7.629692 23 6 0 1.765537 5.490817 9.380486 24 6 0 1.654976 6.829082 9.751420 25 6 0 1.266451 7.316553 11.080809 26 6 0 1.070501 6.442320 12.152854 27 6 0 0.701280 6.922708 13.394998 28 6 0 0.523254 8.296110 13.582261 29 6 0 0.719673 9.179042 12.516702 30 6 0 1.088467 8.688654 11.278687 31 6 0 0.141668 8.795875 14.864536 32 1 0 4.952248 8.129945 0.460012 33 1 0 4.647771 5.110986 3.294409 34 1 0 1.281006 6.268632 3.235132 35 1 0 -0.185303 9.941281 1.667075 36 1 0 2.660967 8.883475 6.635187 37 1 0 1.585609 4.618595 9.986063 38 1 0 1.211486 5.378273 12.027279 39 1 0 0.551883 6.243781 14.221585 40 1 0 0.581558 10.239925 12.665824 41 1 0 1.242780 9.360570 10.447610 42 1 0 4.763427 8.531810 5.012638 43 1 0 5.075293 6.832082 5.440658 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.047219 0.000000 3 F 5.659342 5.431870 0.000000 4 O 2.787682 4.926842 4.225684 0.000000 5 H 2.760683 4.448074 4.556858 0.964561 0.000000 6 N 6.854540 5.149045 5.403032 4.153470 4.679246 7 N 6.506588 5.189750 3.424514 4.004587 4.627384 8 N 5.341908 5.296630 3.598285 2.868164 3.626225 9 N 2.595714 7.614639 4.745858 4.191340 4.214090 10 N 9.328332 14.554936 11.564740 11.689501 11.572369 11 C 7.256549 5.074436 4.620425 4.568737 5.105757 12 C 5.614807 5.259223 4.833566 3.010014 3.677965 13 C 4.289984 5.763463 2.963248 2.344325 3.189057 14 C 3.325090 4.902438 2.839298 1.409658 1.948159 15 C 4.512551 3.610743 2.359825 2.456462 2.515585 16 C 5.013769 2.341886 3.626484 2.774625 2.483608 17 C 6.301026 1.342844 4.090558 4.157397 3.814000 18 C 7.037138 2.367988 3.630247 5.046518 4.814036 19 C 6.680917 3.600317 2.371265 4.850251 4.806522 20 C 5.529391 4.075037 1.364651 3.751648 3.867892 21 C 2.809333 5.807477 2.868469 2.389997 2.671749 22 C 1.769695 6.640988 4.181845 2.858387 2.949018 23 C 1.690052 8.364491 6.601938 4.428355 4.330534 24 C 2.555302 8.505849 6.069615 4.887231 4.829495 25 C 3.984870 9.724827 7.068443 6.342534 6.261036 26 C 4.674190 10.799410 8.418853 7.288949 7.175985 27 C 6.048751 11.969288 9.429439 8.624457 8.503460 28 C 6.750449 12.172635 9.283164 9.111496 9.006348 29 C 6.299908 11.236366 8.081228 8.380441 8.302894 30 C 4.993987 9.984995 6.883295 7.000250 6.938594 31 C 8.172999 13.478364 10.524962 10.534155 10.421677 32 H 8.281906 5.310181 5.160963 5.578155 6.049694 33 H 5.085791 5.648863 5.461337 2.696952 3.362092 34 H 4.721146 2.551193 4.517277 2.425969 1.986819 35 H 8.016630 2.593563 4.534792 6.083765 5.787701 36 H 3.753036 6.102644 2.208996 3.368145 3.633176 37 H 2.421021 9.124264 7.665422 5.199532 5.056585 38 H 4.384008 10.835775 8.799806 7.132098 7.007875 39 H 6.734829 12.824403 10.452362 9.407461 9.271540 40 H 7.131416 11.590175 8.212786 9.008862 8.943956 41 H 4.942082 9.313929 5.943864 6.566399 6.536903 42 H 4.922906 6.214559 2.327437 3.293059 4.054656 43 H 3.968049 6.627510 3.891377 2.490086 3.436593 6 7 8 9 10 6 N 0.000000 7 N 2.259058 0.000000 8 N 2.184281 1.351394 0.000000 9 N 7.974419 6.879037 6.040327 0.000000 10 N 15.541797 14.286091 13.536720 7.584295 0.000000 11 C 1.357510 1.316787 2.076760 7.940126 15.440285 12 C 1.315764 2.205701 1.345666 6.810282 14.351687 13 C 3.584025 2.421747 1.437812 4.703510 12.133330 14 C 4.255163 3.338895 2.455308 3.765424 11.340038 15 C 4.238832 3.165464 2.849661 4.616957 12.004320 16 C 4.108193 3.689564 3.427784 5.548014 12.853069 17 C 4.707681 4.247415 4.376302 6.592671 13.642744 18 C 5.415632 4.435741 4.862238 6.832547 13.612989 19 C 5.459033 3.961832 4.427996 6.114280 12.849295 20 C 4.904379 3.285439 3.448838 5.019310 12.063581 21 C 5.695825 4.534769 3.753685 2.374247 9.904368 22 C 6.711128 5.799140 4.863011 1.335828 8.877641 23 C 8.500433 7.970001 6.862313 2.299885 7.750567 24 C 8.871257 7.989275 7.030800 1.340654 6.842227 25 C 10.288749 9.284821 8.388581 2.432668 5.374177 26 C 11.309807 10.462997 9.482711 3.708863 4.818763 27 C 12.620544 11.673679 10.743520 4.846349 3.499142 28 C 13.000285 11.836959 11.030982 5.046268 2.586864 29 C 12.128732 10.814384 10.111325 4.202631 3.503085 30 C 10.761163 9.499709 8.763780 2.821340 4.821474 31 C 14.401256 13.182317 12.410043 6.442507 1.158718 32 H 2.145581 2.092183 3.114969 8.855551 16.307118 33 H 2.144345 3.227579 2.127810 6.642720 14.104940 34 H 3.952384 4.091135 3.570741 5.754524 13.085394 35 H 6.226161 5.333013 5.869397 7.741122 14.257562 36 H 6.175033 4.658857 4.145577 2.549081 9.697425 37 H 9.241417 8.880267 7.717136 3.332180 7.687862 38 H 11.177328 10.536500 9.463392 4.063946 5.616823 39 H 13.433191 12.585788 11.605092 5.807128 3.477492 40 H 12.606012 11.144358 10.552079 4.838512 3.483958 41 H 10.139820 8.737323 8.109691 2.454475 5.639452 42 H 4.200672 2.486263 2.045090 4.782473 11.975736 43 H 4.004791 3.236583 2.078591 4.666569 11.941976 11 12 13 14 15 11 C 0.000000 12 C 2.084437 0.000000 13 C 3.453467 2.515639 0.000000 14 C 4.237725 3.203302 1.543477 0.000000 15 C 3.952157 3.586315 2.540896 1.563297 0.000000 16 C 4.043189 3.696032 3.549629 2.561536 1.394291 17 C 4.429579 4.636977 4.679308 3.828358 2.392036 18 C 4.796919 5.408644 5.066556 4.355362 2.792459 19 C 4.665252 5.283158 4.387390 3.831263 2.395129 20 C 4.234389 4.445842 3.129584 2.573405 1.390430 21 C 5.580305 4.613976 2.510585 1.468524 2.417334 22 C 6.775531 5.533681 3.598683 2.560042 3.594721 23 C 8.821789 7.250448 5.670168 4.725814 5.816286 24 C 8.984307 7.651590 5.716975 4.780739 5.730666 25 C 10.335761 9.075544 7.033603 6.144004 6.998178 26 C 11.465517 10.062603 8.149810 7.277709 8.207154 27 C 12.719173 11.380225 9.382341 8.532075 9.396714 28 C 12.955133 11.800452 9.640575 8.811602 9.543924 29 C 11.972261 10.977202 8.722395 7.906701 8.531826 30 C 10.635152 9.606956 7.384531 6.537288 7.205947 31 C 14.322460 13.207096 11.011210 10.203710 10.894795 32 H 1.077018 3.123504 4.436190 5.183914 4.688830 33 H 3.141129 1.076057 2.845640 3.322474 4.000132 34 H 4.243371 3.474787 3.778439 2.786213 2.171969 35 H 5.570901 6.356616 6.137604 5.433727 3.870479 36 H 5.826135 5.203383 2.912030 2.183832 2.662875 37 H 9.667260 7.985402 6.581301 5.669855 6.774185 38 H 11.459780 9.910487 8.188044 7.323569 8.346731 39 H 13.599620 12.175457 10.260487 9.418778 10.327992 40 H 12.341210 11.502252 9.172483 8.397352 8.899919 41 H 9.906452 9.041966 6.746765 5.922046 6.466735 42 H 3.735410 3.332568 1.083584 2.172291 2.846589 43 H 4.123334 2.791413 1.088527 2.146697 3.470712 16 17 18 19 20 16 C 0.000000 17 C 1.383217 0.000000 18 C 2.426819 1.395005 0.000000 19 C 2.766457 2.370250 1.372861 0.000000 20 C 2.396520 2.732306 2.382478 1.360228 0.000000 21 C 3.540177 4.676341 4.974467 4.246740 2.979644 22 C 4.472485 5.646719 6.064592 5.451385 4.267681 23 C 6.403289 7.595969 8.191591 7.743794 6.631641 24 C 6.511710 7.599859 7.964671 7.351900 6.274558 25 C 7.810362 8.809223 9.052511 8.381439 7.380346 26 C 8.931000 9.965766 10.301883 9.698644 8.690061 27 C 10.150503 11.122315 11.366760 10.721616 9.768471 28 C 10.383732 11.254350 11.328019 10.592798 9.719235 29 C 9.443204 10.249889 10.209460 9.405234 8.572136 30 C 8.122266 8.986602 9.015256 8.227528 7.326577 31 C 11.740574 12.563007 12.574758 11.821496 10.999752 32 H 4.681332 4.777192 4.971349 4.923627 4.757698 33 H 4.033241 5.127072 6.056972 5.986680 5.063040 34 H 1.079101 2.123216 3.389754 3.843800 3.391025 35 H 3.388375 2.139210 1.084526 2.167361 3.379733 36 H 3.944284 4.863323 4.851979 3.891948 2.678765 37 H 7.254624 8.451222 9.125325 8.749277 7.655093 38 H 8.975691 10.078658 10.552855 10.035177 8.985263 39 H 11.031284 12.026996 12.331326 11.727454 10.763835 40 H 9.856131 10.565026 10.384189 9.518836 8.775196 41 H 7.454304 8.250870 8.166807 7.307622 6.443738 42 H 4.061334 5.011803 5.103529 4.177753 2.932275 43 H 4.392451 5.618052 6.104441 5.448474 4.159938 21 22 23 24 25 21 C 0.000000 22 C 1.382826 0.000000 23 C 3.793036 2.425034 0.000000 24 C 3.527406 2.222022 1.393115 0.000000 25 C 4.798575 3.597958 2.544307 1.468283 0.000000 26 C 6.015040 4.722030 3.012384 2.501616 1.397126 27 C 7.207961 5.974590 4.393093 3.767488 2.414540 28 C 7.398566 6.315926 5.202677 4.255386 2.787317 29 C 6.453390 5.531619 4.953048 3.747518 2.414461 30 C 5.091461 4.150599 3.779915 2.472142 1.397675 31 C 8.775957 7.728012 6.605692 5.683514 4.215462 32 H 6.484192 7.728417 9.833361 9.944572 11.271559 33 H 4.653199 5.332318 6.744767 7.321316 8.770740 34 H 3.867008 4.577254 6.213304 6.551028 7.915365 35 H 5.998913 7.045090 9.116420 8.856017 9.880039 36 H 1.080505 2.085884 4.455175 3.865676 4.915635 37 H 4.835817 3.483720 1.076972 2.223988 2.929046 38 H 6.196757 4.835498 2.706502 2.735154 2.157721 39 H 8.141760 6.862364 5.047391 4.641311 3.394985 40 H 6.931037 6.170201 5.894851 4.613006 3.395210 41 H 4.456871 3.756224 4.048088 2.657633 2.139977 42 H 2.695352 3.896860 6.108443 5.917584 7.108333 43 H 2.832604 3.576376 5.317492 5.502840 6.822997 26 27 28 29 30 26 C 0.000000 27 C 1.382035 0.000000 28 C 2.404001 1.397495 0.000000 29 C 2.783004 2.421319 1.397700 0.000000 30 C 2.410499 2.783389 2.404165 1.381727 0.000000 31 C 3.708797 2.445703 1.428147 2.448107 3.710288 32 H 12.435377 13.669017 13.850525 12.821041 11.501509 33 H 9.645795 10.994501 11.532414 10.818028 9.445478 34 H 8.921897 10.197391 10.571090 9.743364 8.401926 35 H 11.125256 12.142570 12.049078 10.913954 9.776229 36 H 6.239669 7.306164 7.292232 6.200661 4.906404 37 H 2.878593 4.208541 5.252176 5.286933 4.299234 38 H 1.080668 2.125146 3.377189 3.863582 3.396197 39 H 2.141969 1.080049 2.149792 3.398608 3.863415 40 H 3.863159 3.398522 2.149807 1.080178 2.141855 41 H 3.384334 3.863093 3.387747 2.141900 1.079801 42 H 8.305803 9.452736 9.564155 8.548792 7.265900 43 H 7.825845 9.078091 9.441935 8.634237 7.309188 31 32 33 34 35 31 C 0.000000 32 H 15.201167 0.000000 33 H 12.951881 4.152184 0.000000 34 H 11.955254 4.964252 3.560725 0.000000 35 H 13.251107 5.579639 7.024142 4.254083 0.000000 36 H 8.606783 6.629523 5.416629 4.505783 5.822572 37 H 6.582867 10.696237 7.375468 6.956326 10.033577 38 H 4.568867 12.464617 9.388425 8.837388 11.406397 39 H 2.663615 14.570578 11.724449 11.010649 13.108419 40 H 2.667043 13.135326 11.430815 10.256625 11.029494 41 H 4.586999 10.725051 8.990063 7.847381 8.914844 42 H 10.885324 4.574227 3.829847 4.517605 6.137534 43 H 10.816960 5.148439 2.784122 4.424753 7.181985 36 37 38 39 40 36 H 0.000000 37 H 5.529373 0.000000 38 H 6.592579 2.209897 0.000000 39 H 8.304797 4.652899 2.449318 0.000000 40 H 6.521692 6.307819 4.943704 4.288407 0.000000 41 H 4.095539 4.776702 4.284276 4.943136 2.476076 42 H 2.678932 7.081436 8.471498 10.381565 8.886897 43 H 3.385865 6.143137 7.773426 9.895050 9.165700 41 42 43 41 H 0.000000 42 H 6.528455 0.000000 43 H 6.793451 1.780319 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3366380 0.0584630 0.0557306 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.4820914483 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.4468454693 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-47478.chk" B after Tr= -0.000077 0.000044 -0.000024 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= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 46. Iteration 1 A*A^-1 deviation from orthogonality is 1.99D-15 for 1691 217. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2641. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2813 1300. Error on total polarization charges = 0.00602 SCF Done: E(RPW6B95D3) = -1756.79213802 A.U. after 5 cycles NFock= 5 Conv=0.63D-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 -0.000000582 -0.000000083 -0.000000155 2 9 -0.000000977 0.000001104 0.000000369 3 9 0.000000429 -0.000000176 0.000000013 4 8 -0.000000929 -0.000000151 -0.000000191 5 1 -0.000000846 0.000000227 -0.000000080 6 7 -0.000001386 -0.000000483 -0.000000523 7 7 -0.000000558 -0.000000529 -0.000000416 8 7 -0.000000694 -0.000000578 -0.000000459 9 7 0.000000349 -0.000000085 -0.000000040 10 7 0.000002024 0.000000136 0.000000510 11 6 -0.000000866 -0.000000460 -0.000000454 12 6 -0.000001159 -0.000000563 -0.000000540 13 6 -0.000000412 -0.000000590 -0.000000408 14 6 -0.000000311 -0.000000076 -0.000000138 15 6 -0.000000294 0.000000150 0.000000119 16 6 -0.000000674 0.000000530 0.000000139 17 6 -0.000000683 0.000000708 0.000000267 18 6 -0.000000195 0.000000861 0.000000384 19 6 0.000000200 0.000000649 0.000000337 20 6 0.000000154 0.000000209 0.000000149 21 6 -0.000000034 -0.000000105 -0.000000112 22 6 -0.000000074 -0.000000058 0.000000043 23 6 -0.000000213 -0.000000002 -0.000000091 24 6 0.000000249 -0.000000064 0.000000055 25 6 0.000000603 0.000000002 0.000000124 26 6 0.000000518 -0.000000028 0.000000082 27 6 0.000000858 0.000000011 0.000000208 28 6 0.000001344 0.000000090 0.000000335 29 6 0.000001471 0.000000087 0.000000349 30 6 0.000001099 0.000000055 0.000000266 31 6 0.000001728 0.000000082 0.000000391 32 1 -0.000000918 -0.000000447 -0.000000427 33 1 -0.000001386 -0.000000526 -0.000000586 34 1 -0.000001043 0.000000521 0.000000057 35 1 -0.000000159 0.000001114 0.000000548 36 1 0.000000371 -0.000000146 -0.000000001 37 1 -0.000000417 -0.000000006 -0.000000127 38 1 0.000000133 -0.000000030 0.000000016 39 1 0.000000797 0.000000014 0.000000168 40 1 0.000001820 0.000000103 0.000000442 41 1 0.000001165 0.000000046 0.000000293 42 1 -0.000000010 -0.000000699 -0.000000373 43 1 -0.000000491 -0.000000814 -0.000000544 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002024 RMS 0.000000594 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000124 RMS 0.000000026 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= 4.64D-11 DEPred=-1.58D-11 R=-2.94D+00 Trust test=-2.94D+00 RLast= 1.75D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 0 -1 1 ITU= 0 Eigenvalues --- 0.00080 0.00377 0.00552 0.00674 0.01101 Eigenvalues --- 0.01194 0.01472 0.01528 0.01616 0.01839 Eigenvalues --- 0.01842 0.01880 0.01962 0.02086 0.02119 Eigenvalues --- 0.02123 0.02125 0.02182 0.02188 0.02217 Eigenvalues --- 0.02226 0.02231 0.02254 0.02259 0.02267 Eigenvalues --- 0.02306 0.02366 0.02428 0.02508 0.02529 Eigenvalues --- 0.02601 0.03419 0.04302 0.05315 0.05437 Eigenvalues --- 0.05608 0.06239 0.06392 0.07209 0.07485 Eigenvalues --- 0.08123 0.08157 0.09309 0.12722 0.13091 Eigenvalues --- 0.15490 0.15731 0.15844 0.15919 0.15980 Eigenvalues --- 0.16001 0.16004 0.16012 0.16038 0.16120 Eigenvalues --- 0.16213 0.16540 0.19815 0.21662 0.22059 Eigenvalues --- 0.22863 0.23066 0.23307 0.23532 0.23680 Eigenvalues --- 0.23926 0.24313 0.24792 0.24913 0.24931 Eigenvalues --- 0.25131 0.25748 0.25864 0.26249 0.26559 Eigenvalues --- 0.27576 0.30995 0.32859 0.34220 0.34691 Eigenvalues --- 0.34910 0.35413 0.35519 0.35799 0.35862 Eigenvalues --- 0.35884 0.35936 0.35978 0.36060 0.36264 Eigenvalues --- 0.36431 0.36519 0.37020 0.38624 0.39784 Eigenvalues --- 0.40557 0.41149 0.41725 0.42364 0.42999 Eigenvalues --- 0.43822 0.44800 0.45062 0.46134 0.46278 Eigenvalues --- 0.46821 0.47260 0.47509 0.47630 0.49527 Eigenvalues --- 0.49809 0.51407 0.52323 0.52656 0.53750 Eigenvalues --- 0.53921 0.54479 0.54558 0.55973 0.57032 Eigenvalues --- 0.60949 0.67500 1.28707 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 61 60 59 58 57 56 55 54 53 52 RFO step: Lambda=-1.26002436D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.48825 0.51175 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002690 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34424 -0.00000 -0.00000 -0.00000 -0.00000 3.34424 R2 3.19374 -0.00000 0.00000 -0.00000 -0.00000 3.19374 R3 2.53761 0.00000 -0.00000 0.00000 -0.00000 2.53761 R4 2.57882 -0.00000 -0.00000 0.00000 -0.00000 2.57882 R5 1.82276 -0.00000 -0.00000 -0.00000 -0.00000 1.82276 R6 2.66387 0.00000 0.00000 -0.00000 0.00000 2.66387 R7 2.56532 0.00000 0.00000 0.00000 0.00000 2.56532 R8 2.48643 -0.00000 -0.00000 0.00000 -0.00000 2.48643 R9 2.55376 0.00000 0.00000 -0.00000 0.00000 2.55376 R10 2.48837 -0.00000 -0.00000 0.00000 -0.00000 2.48837 R11 2.54294 0.00000 -0.00000 0.00000 -0.00000 2.54294 R12 2.71707 0.00000 0.00000 0.00000 0.00000 2.71707 R13 2.52435 -0.00000 -0.00000 -0.00000 -0.00000 2.52435 R14 2.53347 -0.00000 0.00000 -0.00000 0.00000 2.53347 R15 2.18966 0.00000 0.00000 -0.00000 0.00000 2.18966 R16 2.03527 -0.00000 -0.00000 0.00000 -0.00000 2.03527 R17 2.03345 -0.00000 -0.00000 0.00000 -0.00000 2.03345 R18 2.91675 -0.00000 -0.00000 -0.00000 -0.00000 2.91675 R19 2.04768 0.00000 -0.00000 -0.00000 -0.00000 2.04768 R20 2.05702 -0.00000 0.00000 -0.00000 -0.00000 2.05702 R21 2.95420 -0.00000 0.00000 -0.00000 -0.00000 2.95420 R22 2.77511 -0.00000 -0.00000 -0.00000 -0.00000 2.77511 R23 2.63483 0.00000 0.00000 0.00000 0.00000 2.63483 R24 2.62753 0.00000 -0.00000 0.00000 0.00000 2.62753 R25 2.61390 0.00000 -0.00000 -0.00000 -0.00000 2.61390 R26 2.03921 0.00000 0.00000 -0.00000 0.00000 2.03921 R27 2.63618 0.00000 0.00000 -0.00000 0.00000 2.63618 R28 2.59433 0.00000 -0.00000 0.00000 0.00000 2.59433 R29 2.04946 0.00000 0.00000 -0.00000 0.00000 2.04946 R30 2.57046 0.00000 -0.00000 0.00000 0.00000 2.57046 R31 2.61316 -0.00000 0.00000 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1.78828 A4 1.78391 -0.00000 -0.00000 0.00000 -0.00000 1.78391 A5 1.91521 0.00000 0.00000 0.00000 0.00000 1.91521 A6 2.10281 -0.00000 -0.00000 0.00000 0.00000 2.10281 A7 2.25650 0.00000 -0.00000 -0.00000 -0.00000 2.25650 A8 1.95894 -0.00000 0.00000 -0.00000 0.00000 1.95894 A9 2.01197 -0.00000 -0.00000 0.00000 0.00000 2.01197 A10 2.15007 0.00000 -0.00000 0.00000 0.00000 2.15007 A11 2.12112 -0.00000 0.00000 -0.00000 -0.00000 2.12112 A12 1.92524 -0.00000 -0.00000 0.00000 -0.00000 1.92524 A13 2.21875 0.00000 0.00000 0.00000 0.00000 2.21875 A14 2.13919 -0.00000 -0.00000 -0.00000 -0.00000 2.13919 A15 1.93450 0.00000 -0.00000 -0.00000 -0.00000 1.93450 A16 1.87756 -0.00000 0.00000 -0.00000 -0.00000 1.87756 A17 1.91910 0.00000 -0.00000 0.00000 -0.00000 1.91910 A18 1.92570 -0.00000 0.00000 0.00000 0.00000 1.92570 A19 1.88581 0.00000 -0.00000 -0.00000 -0.00000 1.88581 A20 1.92151 -0.00000 -0.00000 -0.00000 -0.00000 1.92151 A21 1.83263 0.00000 -0.00000 0.00000 0.00000 1.83263 A22 1.94308 0.00000 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0.00000 0.00000 0.00000 0.00000 -0.00583 D95 -0.00119 0.00000 0.00000 -0.00000 0.00000 -0.00119 D96 3.14154 0.00000 -0.00000 0.00000 -0.00000 3.14154 D97 3.13796 0.00000 0.00000 -0.00000 0.00000 3.13796 D98 -0.00250 0.00000 0.00000 -0.00000 0.00000 -0.00250 D99 0.00142 0.00000 -0.00000 -0.00000 -0.00000 0.00142 D100 -3.14100 0.00000 -0.00000 -0.00000 -0.00000 -3.14100 D101 -3.14131 0.00000 0.00000 -0.00000 0.00000 -3.14131 D102 -0.00054 0.00000 0.00000 -0.00000 0.00000 -0.00054 D103 0.00073 -0.00000 -0.00000 0.00000 -0.00000 0.00073 D104 3.14114 -0.00000 -0.00000 0.00000 -0.00000 3.14114 D105 -3.14003 -0.00000 -0.00000 0.00000 -0.00000 -3.14003 D106 0.00038 0.00000 -0.00000 -0.00000 -0.00000 0.00038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000164 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.258039D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230423 5.330083 7.763597 2 9 0 -0.203582 7.355428 1.467819 3 9 0 3.054933 10.102380 4.835540 4 8 0 2.795746 5.892481 5.092401 5 1 0 1.848586 5.713661 5.056490 6 7 0 4.825375 6.250012 1.486282 7 7 0 4.794778 8.246446 2.543002 8 7 0 4.713263 7.233243 3.433529 9 7 0 1.924308 7.702738 8.770838 10 7 0 -0.168177 9.200036 15.905341 11 6 0 4.864255 7.603939 1.395707 12 6 0 4.719671 6.055154 2.783236 13 6 0 4.478087 7.503270 4.826038 14 6 0 2.992694 7.285280 5.184378 15 6 0 2.086294 8.055939 4.170265 16 6 0 1.291248 7.347092 3.270551 17 6 0 0.557312 8.048032 2.330704 18 6 0 0.529598 9.442642 2.312422 19 6 0 1.357715 10.111254 3.179560 20 6 0 2.140999 9.441472 4.067298 21 6 0 2.641614 7.810411 6.510102 22 6 0 2.259319 7.094468 7.629693 23 6 0 1.765549 5.490817 9.380487 24 6 0 1.654980 6.829082 9.751420 25 6 0 1.266452 7.316553 11.080808 26 6 0 1.070454 6.442317 12.152842 27 6 0 0.701231 6.922706 13.394985 28 6 0 0.523251 8.296112 13.582258 29 6 0 0.719718 9.179047 12.516711 30 6 0 1.088513 8.688658 11.278697 31 6 0 0.141664 8.795878 14.864533 32 1 0 4.952238 8.129955 0.460007 33 1 0 4.647786 5.110996 3.294407 34 1 0 1.281011 6.268621 3.235138 35 1 0 -0.185324 9.941261 1.667084 36 1 0 2.660965 8.883476 6.635186 37 1 0 1.585629 4.618594 9.986065 38 1 0 1.211399 5.378265 12.027258 39 1 0 0.551796 6.243776 14.221562 40 1 0 0.581639 10.239933 12.665841 41 1 0 1.242861 9.360576 10.447629 42 1 0 4.763425 8.531821 5.012634 43 1 0 5.075301 6.832096 5.440654 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.047214 0.000000 3 F 5.659342 5.431870 0.000000 4 O 2.787682 4.926842 4.225684 0.000000 5 H 2.760681 4.448073 4.556858 0.964561 0.000000 6 N 6.854541 5.149048 5.403030 4.153471 4.679245 7 N 6.506589 5.189752 3.424512 4.004587 4.627383 8 N 5.341910 5.296632 3.598283 2.868164 3.626224 9 N 2.595714 7.614632 4.745858 4.191340 4.214089 10 N 9.328333 14.554926 11.564737 11.689501 11.572369 11 C 7.256550 5.074439 4.620422 4.568738 5.105756 12 C 5.614809 5.259225 4.833564 3.010015 3.677965 13 C 4.289986 5.763464 2.963247 2.344325 3.189057 14 C 3.325090 4.902439 2.839298 1.409658 1.948159 15 C 4.512549 3.610743 2.359825 2.456462 2.515585 16 C 5.013765 2.341886 3.626484 2.774625 2.483607 17 C 6.301022 1.342844 4.090558 4.157398 3.813999 18 C 7.037134 2.367988 3.630247 5.046518 4.814036 19 C 6.680914 3.600317 2.371265 4.850251 4.806521 20 C 5.529389 4.075037 1.364651 3.751648 3.867892 21 C 2.809333 5.807475 2.868469 2.389997 2.671749 22 C 1.769695 6.640984 4.181845 2.858387 2.949017 23 C 1.690052 8.364483 6.601937 4.428355 4.330532 24 C 2.555302 8.505841 6.069615 4.887231 4.829494 25 C 3.984870 9.724817 7.068442 6.342534 6.261035 26 C 4.674190 10.799382 8.418855 7.288949 7.175976 27 C 6.048752 11.969262 9.429440 8.624457 8.503453 28 C 6.750450 12.172626 9.283162 9.111496 9.006348 29 C 6.299908 11.236373 8.081223 8.380441 8.302900 30 C 4.993988 9.985005 6.883291 7.000251 6.938601 31 C 8.173000 13.478354 10.524960 10.534155 10.421677 32 H 8.281907 5.310184 5.160960 5.578155 6.049693 33 H 5.085794 5.648865 5.461336 2.696953 3.362092 34 H 4.721142 2.551192 4.517277 2.425970 1.986818 35 H 8.016625 2.593563 4.534792 6.083765 5.787700 36 H 3.753036 6.102642 2.208996 3.368145 3.633177 37 H 2.421021 9.124257 7.665421 5.199531 5.056583 38 H 4.384009 10.835733 8.799812 7.132098 7.007861 39 H 6.734830 12.824365 10.452365 9.407460 9.271528 40 H 7.131417 11.590196 8.212778 9.008863 8.943966 41 H 4.942082 9.313957 5.943856 6.566399 6.536917 42 H 4.922908 6.214561 2.327437 3.293059 4.054656 43 H 3.968052 6.627511 3.891376 2.490086 3.436593 6 7 8 9 10 6 N 0.000000 7 N 2.259058 0.000000 8 N 2.184281 1.351394 0.000000 9 N 7.974419 6.879038 6.040328 0.000000 10 N 15.541797 14.286090 13.536721 7.584295 0.000000 11 C 1.357510 1.316787 2.076760 7.940127 15.440284 12 C 1.315764 2.205701 1.345666 6.810284 14.351689 13 C 3.584025 2.421747 1.437812 4.703512 12.133331 14 C 4.255163 3.338894 2.455308 3.765424 11.340037 15 C 4.238833 3.165464 2.849662 4.616953 12.004316 16 C 4.108194 3.689565 3.427785 5.548009 12.853063 17 C 4.707683 4.247417 4.376303 6.592665 13.642735 18 C 5.415634 4.435742 4.862240 6.832541 13.612978 19 C 5.459034 3.961833 4.427996 6.114275 12.849286 20 C 4.904379 3.285439 3.448837 5.019307 12.063575 21 C 5.695825 4.534769 3.753685 2.374247 9.904367 22 C 6.711129 5.799140 4.863012 1.335828 8.877641 23 C 8.500435 7.970002 6.862316 2.299885 7.750569 24 C 8.871259 7.989277 7.030802 1.340654 6.842227 25 C 10.288750 9.284822 8.388583 2.432668 5.374177 26 C 11.309815 10.463006 9.482723 3.708864 4.818763 27 C 12.620550 11.673686 10.743530 4.846349 3.499142 28 C 13.000286 11.836959 11.030983 5.046268 2.586864 29 C 12.128728 10.814376 10.111318 4.202629 3.503085 30 C 10.761158 9.499701 8.763772 2.821338 4.821474 31 C 14.401256 13.182316 12.410044 6.442506 1.158718 32 H 2.145581 2.092183 3.114969 8.855551 16.307116 33 H 2.144345 3.227579 2.127810 6.642722 14.104942 34 H 3.952386 4.091137 3.570743 5.754520 13.085388 35 H 6.226164 5.333015 5.869399 7.741115 14.257548 36 H 6.175032 4.658856 4.145576 2.549081 9.697423 37 H 9.241418 8.880267 7.717138 3.332180 7.687865 38 H 11.177341 10.536517 9.463412 4.063950 5.616822 39 H 13.433201 12.585800 11.605107 5.807130 3.477492 40 H 12.606003 11.144344 10.552066 4.838509 3.483958 41 H 10.139811 8.737307 8.109675 2.454471 5.639452 42 H 4.200672 2.486263 2.045090 4.782475 11.975737 43 H 4.004790 3.236583 2.078591 4.666573 11.941979 11 12 13 14 15 11 C 0.000000 12 C 2.084437 0.000000 13 C 3.453467 2.515639 0.000000 14 C 4.237725 3.203302 1.543477 0.000000 15 C 3.952157 3.586316 2.540896 1.563297 0.000000 16 C 4.043191 3.696034 3.549630 2.561537 1.394291 17 C 4.429582 4.636979 4.679309 3.828358 2.392036 18 C 4.796921 5.408646 5.066557 4.355362 2.792459 19 C 4.665253 5.283159 4.387390 3.831263 2.395129 20 C 4.234389 4.445842 3.129584 2.573405 1.390431 21 C 5.580305 4.613976 2.510586 1.468524 2.417333 22 C 6.775532 5.533683 3.598684 2.560042 3.594718 23 C 8.821790 7.250451 5.670170 4.725814 5.816283 24 C 8.984308 7.651593 5.716978 4.780739 5.730663 25 C 10.335761 9.075547 7.033606 6.144004 6.998174 26 C 11.465524 10.062613 8.149824 7.277711 8.207145 27 C 12.719179 11.380234 9.382353 8.532077 9.396705 28 C 12.955132 11.800454 9.640577 8.811602 9.543920 29 C 11.972255 10.977198 8.722386 7.906699 8.531827 30 C 10.635146 9.606951 7.384522 6.537285 7.205949 31 C 14.322460 13.207098 11.011211 10.203709 10.894790 32 H 1.077018 3.123504 4.436190 5.183914 4.688830 33 H 3.141129 1.076057 2.845640 3.322474 4.000132 34 H 4.243373 3.474789 3.778441 2.786214 2.171969 35 H 5.570904 6.356619 6.137605 5.433727 3.870479 36 H 5.826135 5.203383 2.912030 2.183831 2.662874 37 H 9.667261 7.985403 6.581303 5.669855 6.774182 38 H 11.459793 9.910504 8.188068 7.323574 8.346719 39 H 13.599629 12.175469 10.260505 9.418780 10.327981 40 H 12.341199 11.502242 9.172467 8.397348 8.899923 41 H 9.906440 9.041954 6.746744 5.922042 6.466742 42 H 3.735410 3.332568 1.083584 2.172291 2.846590 43 H 4.123334 2.791412 1.088527 2.146697 3.470712 16 17 18 19 20 16 C 0.000000 17 C 1.383217 0.000000 18 C 2.426819 1.395005 0.000000 19 C 2.766458 2.370251 1.372861 0.000000 20 C 2.396520 2.732306 2.382478 1.360228 0.000000 21 C 3.540175 4.676339 4.974465 4.246738 2.979642 22 C 4.472482 5.646715 6.064587 5.451382 4.267679 23 C 6.403284 7.595962 8.191584 7.743789 6.631638 24 C 6.511704 7.599851 7.964664 7.351895 6.274555 25 C 7.810356 8.809215 9.052502 8.381432 7.380342 26 C 8.930983 9.965743 10.301860 9.698628 8.690053 27 C 10.150487 11.122293 11.366738 10.721600 9.768463 28 C 10.383726 11.254341 11.328009 10.592790 9.719230 29 C 9.443208 10.249894 10.209463 9.405235 8.572135 30 C 8.122272 8.986610 9.015262 8.227530 7.326577 31 C 11.740568 12.562998 12.574747 11.821488 10.999746 32 H 4.681333 4.777195 4.971351 4.923628 4.757697 33 H 4.033243 5.127073 6.056973 5.986680 5.063039 34 H 1.079101 2.123215 3.389754 3.843800 3.391025 35 H 3.388375 2.139210 1.084526 2.167361 3.379733 36 H 3.944283 4.863321 4.851977 3.891947 2.678764 37 H 7.254619 8.451215 9.125319 8.749273 7.655090 38 H 8.975666 10.078624 10.552822 10.035156 8.985254 39 H 11.031262 12.026965 12.331296 11.727434 10.763825 40 H 9.856142 10.565041 10.384203 9.518843 8.775198 41 H 7.454321 8.250893 8.166827 7.307635 6.443743 42 H 4.061336 5.011804 5.103531 4.177754 2.932276 43 H 4.392451 5.618053 6.104441 5.448474 4.159938 21 22 23 24 25 21 C 0.000000 22 C 1.382826 0.000000 23 C 3.793036 2.425034 0.000000 24 C 3.527406 2.222022 1.393115 0.000000 25 C 4.798575 3.597958 2.544308 1.468283 0.000000 26 C 6.015042 4.722031 3.012384 2.501616 1.397126 27 C 7.207962 5.974591 4.393093 3.767489 2.414540 28 C 7.398565 6.315926 5.202679 4.255386 2.787317 29 C 6.453387 5.531617 4.953050 3.747518 2.414461 30 C 5.091457 4.150598 3.779917 2.472142 1.397675 31 C 8.775956 7.728012 6.605693 5.683515 4.215462 32 H 6.484191 7.728417 9.833362 9.944573 11.271559 33 H 4.653199 5.332320 6.744770 7.321319 8.770744 34 H 3.867007 4.577251 6.213299 6.551023 7.915360 35 H 5.998910 7.045084 9.116411 8.856007 9.880028 36 H 1.080505 2.085884 4.455175 3.865676 4.915635 37 H 4.835817 3.483720 1.076972 2.223989 2.929048 38 H 6.196762 4.835501 2.706501 2.735155 2.157721 39 H 8.141763 6.862365 5.047390 4.641311 3.394985 40 H 6.931032 6.170199 5.894854 4.613006 3.395210 41 H 4.456865 3.756221 4.048090 2.657633 2.139977 42 H 2.695353 3.896861 6.108446 5.917587 7.108336 43 H 2.832606 3.576379 5.317497 5.502845 6.823003 26 27 28 29 30 26 C 0.000000 27 C 1.382035 0.000000 28 C 2.404001 1.397495 0.000000 29 C 2.783004 2.421319 1.397700 0.000000 30 C 2.410499 2.783389 2.404165 1.381727 0.000000 31 C 3.708796 2.445703 1.428147 2.448107 3.710288 32 H 12.435383 13.669022 13.850524 12.821035 11.501503 33 H 9.645806 10.994510 11.532417 10.818024 9.445474 34 H 8.921880 10.197376 10.571085 9.743369 8.401933 35 H 11.125228 12.142542 12.049066 10.913958 9.776235 36 H 6.239672 7.306166 7.292231 6.200656 4.906399 37 H 2.878592 4.208542 5.252180 5.286938 4.299238 38 H 1.080668 2.125146 3.377189 3.863581 3.396197 39 H 2.141969 1.080049 2.149792 3.398608 3.863415 40 H 3.863159 3.398522 2.149807 1.080178 2.141855 41 H 3.384334 3.863093 3.387746 2.141899 1.079801 42 H 8.305819 9.452750 9.564157 8.548780 7.265888 43 H 7.825866 9.078110 9.441939 8.634227 7.309176 31 32 33 34 35 31 C 0.000000 32 H 15.201165 0.000000 33 H 12.951884 4.152184 0.000000 34 H 11.955249 4.964254 3.560728 0.000000 35 H 13.251094 5.579643 7.024144 4.254083 0.000000 36 H 8.606782 6.629522 5.416629 4.505782 5.822569 37 H 6.582871 10.696237 7.375470 6.956321 10.033569 38 H 4.568866 12.464629 9.388444 8.837362 11.406357 39 H 2.663615 14.570585 11.724463 11.010627 13.108382 40 H 2.667043 13.135316 11.430806 10.256637 11.029510 41 H 4.586999 10.725040 8.990052 7.847399 8.914869 42 H 10.885325 4.574227 3.829846 4.517607 6.137536 43 H 10.816964 5.148439 2.784121 4.424753 7.181986 36 37 38 39 40 36 H 0.000000 37 H 5.529373 0.000000 38 H 6.592586 2.209891 0.000000 39 H 8.304801 4.652898 2.449317 0.000000 40 H 6.521685 6.307825 4.943704 4.288407 0.000000 41 H 4.095530 4.776707 4.284276 4.943136 2.476075 42 H 2.678931 7.081437 8.471526 10.381586 8.886876 43 H 3.385866 6.143140 7.773462 9.895078 9.165680 41 42 43 41 H 0.000000 42 H 6.528428 0.000000 43 H 6.793424 1.780319 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3366377 0.0584630 0.0557307 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.4822264238 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.4469804451 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-47478.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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1097. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3429 1155. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1097. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2002 735. Error on total polarization charges = 0.00602 SCF Done: E(RPW6B95D3) = -1756.79213802 A.U. after 5 cycles NFock= 5 Conv=0.50D-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 -0.000000571 -0.000000086 -0.000000180 2 9 -0.000000984 0.000001124 0.000000385 3 9 0.000000408 -0.000000169 -0.000000013 4 8 -0.000000848 -0.000000101 -0.000000222 5 1 -0.000000900 0.000000235 -0.000000073 6 7 -0.000001340 -0.000000480 -0.000000521 7 7 -0.000000524 -0.000000522 -0.000000411 8 7 -0.000000689 -0.000000584 -0.000000443 9 7 0.000000346 -0.000000077 0.000000061 10 7 0.000002020 0.000000135 0.000000517 11 6 -0.000000921 -0.000000475 -0.000000455 12 6 -0.000001188 -0.000000551 -0.000000545 13 6 -0.000000374 -0.000000594 -0.000000404 14 6 -0.000000400 -0.000000163 -0.000000124 15 6 -0.000000321 0.000000268 0.000000021 16 6 -0.000000701 0.000000541 0.000000113 17 6 -0.000000634 0.000000789 0.000000308 18 6 -0.000000191 0.000000794 0.000000386 19 6 0.000000213 0.000000536 0.000000355 20 6 0.000000146 0.000000202 0.000000151 21 6 0.000000005 -0.000000123 -0.000000077 22 6 -0.000000032 -0.000000066 -0.000000054 23 6 -0.000000257 -0.000000011 -0.000000060 24 6 0.000000236 -0.000000032 0.000000052 25 6 0.000000619 -0.000000004 0.000000123 26 6 0.000000524 0.000000006 0.000000112 27 6 0.000000888 0.000000042 0.000000198 28 6 0.000001347 0.000000073 0.000000324 29 6 0.000001439 0.000000060 0.000000356 30 6 0.000001069 0.000000042 0.000000270 31 6 0.000001734 0.000000086 0.000000378 32 1 -0.000000913 -0.000000447 -0.000000431 33 1 -0.000001393 -0.000000538 -0.000000588 34 1 -0.000001035 0.000000520 0.000000060 35 1 -0.000000143 0.000001118 0.000000544 36 1 0.000000365 -0.000000137 0.000000003 37 1 -0.000000427 -0.000000027 -0.000000105 38 1 0.000000165 -0.000000047 0.000000011 39 1 0.000000812 0.000000017 0.000000177 40 1 0.000001804 0.000000104 0.000000441 41 1 0.000001150 0.000000051 0.000000275 42 1 -0.000000018 -0.000000683 -0.000000370 43 1 -0.000000486 -0.000000825 -0.000000543 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002020 RMS 0.000000593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000059 RMS 0.000000014 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= -2.41D-11 DEPred=-1.26D-11 R= 1.92D+00 Trust test= 1.92D+00 RLast= 8.97D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 0 -1 ITU= 1 0 Eigenvalues --- 0.00089 0.00353 0.00558 0.00671 0.01092 Eigenvalues --- 0.01190 0.01467 0.01532 0.01616 0.01840 Eigenvalues --- 0.01851 0.01880 0.01963 0.02086 0.02120 Eigenvalues --- 0.02123 0.02143 0.02182 0.02188 0.02217 Eigenvalues --- 0.02226 0.02232 0.02254 0.02259 0.02271 Eigenvalues --- 0.02306 0.02364 0.02428 0.02508 0.02529 Eigenvalues --- 0.02602 0.03421 0.04302 0.05303 0.05439 Eigenvalues --- 0.05609 0.06228 0.06389 0.07180 0.07478 Eigenvalues --- 0.08121 0.08153 0.09305 0.12723 0.13093 Eigenvalues --- 0.15480 0.15722 0.15842 0.15918 0.15979 Eigenvalues --- 0.16001 0.16004 0.16012 0.16036 0.16120 Eigenvalues --- 0.16211 0.16555 0.19812 0.21597 0.22059 Eigenvalues --- 0.22859 0.23065 0.23310 0.23535 0.23686 Eigenvalues --- 0.23928 0.24323 0.24793 0.24910 0.24930 Eigenvalues --- 0.25134 0.25764 0.25865 0.26250 0.26580 Eigenvalues --- 0.27575 0.30992 0.32864 0.34244 0.34686 Eigenvalues --- 0.34914 0.35412 0.35514 0.35797 0.35861 Eigenvalues --- 0.35884 0.35935 0.35978 0.36059 0.36264 Eigenvalues --- 0.36431 0.36521 0.37039 0.38569 0.39832 Eigenvalues --- 0.40537 0.41157 0.41735 0.42360 0.42999 Eigenvalues --- 0.43824 0.44809 0.45066 0.46139 0.46280 Eigenvalues --- 0.46830 0.47261 0.47501 0.47650 0.49550 Eigenvalues --- 0.49812 0.51391 0.52323 0.52676 0.53702 Eigenvalues --- 0.53918 0.54481 0.54562 0.56000 0.57036 Eigenvalues --- 0.60944 0.67556 1.28708 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 62 61 60 59 58 57 56 55 54 53 RFO step: Lambda=-3.89202129D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.91238417D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002949 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34424 0.00000 0.00000 0.00000 0.00000 3.34424 R2 3.19374 0.00000 0.00000 0.00000 0.00000 3.19374 R3 2.53761 -0.00000 0.00000 0.00000 0.00000 2.53761 R4 2.57882 -0.00000 0.00000 -0.00000 -0.00000 2.57882 R5 1.82276 -0.00000 0.00000 0.00000 0.00000 1.82276 R6 2.66387 0.00000 0.00000 -0.00000 -0.00000 2.66387 R7 2.56532 0.00000 0.00000 -0.00000 -0.00000 2.56532 R8 2.48643 -0.00000 0.00000 -0.00000 -0.00000 2.48643 R9 2.55376 0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48837 -0.00000 0.00000 -0.00000 -0.00000 2.48837 R11 2.54294 0.00000 0.00000 0.00000 0.00000 2.54294 R12 2.71707 0.00000 0.00000 -0.00000 -0.00000 2.71707 R13 2.52435 0.00000 0.00000 0.00000 0.00000 2.52435 R14 2.53347 -0.00000 0.00000 -0.00000 -0.00000 2.53347 R15 2.18966 0.00000 0.00000 0.00000 0.00000 2.18966 R16 2.03527 -0.00000 0.00000 0.00000 0.00000 2.03527 R17 2.03345 -0.00000 0.00000 -0.00000 -0.00000 2.03345 R18 2.91675 0.00000 0.00000 0.00000 0.00000 2.91675 R19 2.04768 0.00000 0.00000 0.00000 0.00000 2.04768 R20 2.05702 0.00000 0.00000 0.00000 0.00000 2.05702 R21 2.95420 0.00000 0.00000 0.00000 0.00000 2.95420 R22 2.77511 -0.00000 0.00000 -0.00000 -0.00000 2.77511 R23 2.63483 0.00000 0.00000 -0.00000 -0.00000 2.63483 R24 2.62753 -0.00000 0.00000 -0.00000 -0.00000 2.62753 R25 2.61390 -0.00000 0.00000 0.00000 0.00000 2.61390 R26 2.03921 0.00000 0.00000 0.00000 0.00000 2.03921 R27 2.63618 0.00000 0.00000 -0.00000 -0.00000 2.63618 R28 2.59433 0.00000 0.00000 0.00000 0.00000 2.59433 R29 2.04946 0.00000 0.00000 0.00000 0.00000 2.04946 R30 2.57046 -0.00000 0.00000 -0.00000 -0.00000 2.57046 R31 2.61316 0.00000 0.00000 -0.00000 -0.00000 2.61316 R32 2.04186 0.00000 0.00000 -0.00000 -0.00000 2.04186 R33 2.63261 -0.00000 0.00000 -0.00000 -0.00000 2.63261 R34 2.03518 0.00000 0.00000 0.00000 0.00000 2.03518 R35 2.77465 -0.00000 0.00000 -0.00000 -0.00000 2.77465 R36 2.64018 -0.00000 0.00000 -0.00000 -0.00000 2.64018 R37 2.64122 -0.00000 0.00000 -0.00000 -0.00000 2.64122 R38 2.61167 -0.00000 0.00000 0.00000 0.00000 2.61167 R39 2.04217 0.00000 0.00000 0.00000 0.00000 2.04217 R40 2.64088 -0.00000 0.00000 -0.00000 -0.00000 2.64088 R41 2.04100 -0.00000 0.00000 0.00000 0.00000 2.04100 R42 2.64127 -0.00000 0.00000 -0.00000 -0.00000 2.64127 R43 2.69881 -0.00000 0.00000 -0.00000 -0.00000 2.69881 R44 2.61109 -0.00000 0.00000 -0.00000 -0.00000 2.61109 R45 2.04124 -0.00000 0.00000 -0.00000 -0.00000 2.04124 R46 2.04053 -0.00000 0.00000 0.00000 0.00000 2.04053 A1 1.55286 -0.00000 0.00000 -0.00000 -0.00000 1.55286 A2 1.89948 -0.00000 0.00000 -0.00000 -0.00000 1.89948 A3 1.78828 0.00000 0.00000 0.00000 0.00000 1.78828 A4 1.78391 -0.00000 0.00000 -0.00000 -0.00000 1.78391 A5 1.91521 0.00000 0.00000 0.00000 0.00000 1.91521 A6 2.10281 0.00000 0.00000 -0.00000 -0.00000 2.10281 A7 2.25650 -0.00000 0.00000 0.00000 0.00000 2.25650 A8 1.95894 0.00000 0.00000 -0.00000 -0.00000 1.95894 A9 2.01197 -0.00000 0.00000 0.00000 0.00000 2.01197 A10 2.15007 0.00000 0.00000 -0.00000 -0.00000 2.15007 A11 2.12112 -0.00000 0.00000 -0.00000 -0.00000 2.12112 A12 1.92524 -0.00000 0.00000 -0.00000 -0.00000 1.92524 A13 2.21875 0.00000 0.00000 -0.00000 -0.00000 2.21875 A14 2.13919 0.00000 0.00000 0.00000 0.00000 2.13919 A15 1.93450 -0.00000 0.00000 0.00000 0.00000 1.93450 A16 1.87756 0.00000 0.00000 -0.00000 -0.00000 1.87756 A17 1.91910 -0.00000 0.00000 -0.00000 -0.00000 1.91910 A18 1.92570 0.00000 0.00000 -0.00000 -0.00000 1.92570 A19 1.88581 -0.00000 0.00000 0.00000 0.00000 1.88581 A20 1.92151 -0.00000 0.00000 0.00000 0.00000 1.92151 A21 1.83263 -0.00000 0.00000 0.00000 0.00000 1.83263 A22 1.94308 0.00000 0.00000 -0.00000 -0.00000 1.94308 A23 1.95931 -0.00000 0.00000 -0.00000 -0.00000 1.95931 A24 1.91532 -0.00000 0.00000 -0.00000 -0.00000 1.91532 A25 1.97051 0.00000 0.00000 -0.00000 -0.00000 1.97051 A26 1.84494 0.00000 0.00000 0.00000 0.00000 1.84495 A27 2.09276 0.00000 0.00000 -0.00000 -0.00000 2.09276 A28 2.11351 -0.00000 0.00000 0.00000 0.00000 2.11351 A29 2.07288 0.00000 0.00000 0.00000 0.00000 2.07288 A30 2.07531 -0.00000 0.00000 0.00000 0.00000 2.07531 A31 2.13493 -0.00000 0.00000 -0.00000 -0.00000 2.13493 A32 2.07045 0.00000 0.00000 0.00000 0.00000 2.07045 A33 2.06678 0.00000 0.00000 0.00000 0.00000 2.06678 A34 2.08972 0.00000 0.00000 -0.00000 -0.00000 2.08972 A35 2.12474 -0.00000 0.00000 0.00000 0.00000 2.12474 A36 2.05626 0.00000 0.00000 -0.00000 -0.00000 2.05626 A37 2.07205 0.00000 0.00000 0.00000 0.00000 2.07205 A38 2.15264 -0.00000 0.00000 -0.00000 -0.00000 2.15264 A39 2.11738 -0.00000 0.00000 0.00000 0.00000 2.11738 A40 2.05698 -0.00000 0.00000 0.00000 0.00000 2.05698 A41 2.11133 -0.00000 0.00000 0.00000 0.00000 2.11133 A42 2.11337 0.00000 0.00000 -0.00000 -0.00000 2.11337 A43 2.22921 -0.00000 0.00000 -0.00000 -0.00000 2.22921 A44 2.04357 0.00000 0.00000 0.00000 0.00000 2.04357 A45 2.01020 0.00000 0.00000 0.00000 0.00000 2.01020 A46 1.96628 -0.00000 0.00000 0.00000 0.00000 1.96628 A47 2.19193 -0.00000 0.00000 -0.00000 -0.00000 2.19193 A48 2.12377 0.00000 0.00000 -0.00000 -0.00000 2.12377 A49 1.94758 0.00000 0.00000 -0.00000 -0.00000 1.94757 A50 2.10236 -0.00000 0.00000 0.00000 0.00000 2.10236 A51 2.23321 -0.00000 0.00000 -0.00000 -0.00000 2.23321 A52 1.99908 -0.00000 0.00000 0.00000 0.00000 1.99908 A53 2.09328 0.00000 0.00000 0.00000 0.00000 2.09328 A54 2.19076 -0.00000 0.00000 -0.00000 -0.00000 2.19076 A55 2.12246 -0.00000 0.00000 -0.00000 -0.00000 2.12246 A56 2.08037 0.00000 0.00000 0.00000 0.00000 2.08037 A57 2.08036 -0.00000 0.00000 0.00000 0.00000 2.08036 A58 2.10554 -0.00000 0.00000 -0.00000 -0.00000 2.10554 A59 2.10442 0.00000 0.00000 -0.00000 -0.00000 2.10442 A60 2.07321 0.00000 0.00000 0.00000 0.00000 2.07321 A61 2.08986 0.00000 0.00000 -0.00000 -0.00000 2.08986 A62 2.10170 -0.00000 0.00000 0.00000 0.00000 2.10170 A63 2.09162 0.00000 0.00000 -0.00000 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0.00000 0.00822 D27 -3.08352 0.00000 0.00000 0.00000 0.00000 -3.08352 D28 -0.01022 -0.00000 0.00000 -0.00000 -0.00000 -0.01022 D29 -3.14069 -0.00000 0.00000 0.00000 0.00000 -3.14069 D30 1.21083 -0.00000 0.00000 -0.00000 -0.00000 1.21083 D31 -0.87924 -0.00000 0.00000 -0.00000 -0.00000 -0.87924 D32 -2.93236 -0.00000 0.00000 -0.00000 -0.00000 -2.93236 D33 -2.99446 0.00000 0.00000 -0.00000 -0.00000 -2.99446 D34 1.19865 -0.00000 0.00000 -0.00000 -0.00000 1.19865 D35 -0.85447 0.00000 0.00000 -0.00000 -0.00000 -0.85447 D36 -0.89297 0.00000 0.00000 -0.00000 -0.00000 -0.89297 D37 -2.98304 -0.00000 0.00000 -0.00000 -0.00000 -2.98304 D38 1.24702 0.00000 0.00000 -0.00000 -0.00000 1.24702 D39 -0.07081 0.00000 0.00000 -0.00000 -0.00000 -0.07081 D40 -3.11477 0.00000 0.00000 -0.00000 -0.00000 -3.11477 D41 1.95042 -0.00000 0.00000 -0.00000 -0.00000 1.95042 D42 -1.09354 0.00000 0.00000 -0.00000 -0.00000 -1.09354 D43 -2.20289 0.00000 0.00000 -0.00000 -0.00000 -2.20289 D44 1.03634 0.00000 0.00000 -0.00000 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0.00000 0.00000 -0.00000 -0.00000 -3.10264 D64 0.10828 0.00000 0.00000 -0.00000 -0.00000 0.10828 D65 0.10687 -0.00000 0.00000 -0.00000 -0.00000 0.10687 D66 -2.96539 -0.00000 0.00000 -0.00000 -0.00000 -2.96539 D67 -0.04617 0.00000 0.00000 0.00000 0.00000 -0.04617 D68 3.02264 0.00000 0.00000 0.00000 0.00000 3.02264 D69 3.03001 -0.00000 0.00000 0.00000 0.00000 3.03001 D70 -0.05150 -0.00000 0.00000 0.00000 0.00000 -0.05150 D71 0.09394 0.00000 0.00000 -0.00000 -0.00000 0.09394 D72 -3.10423 0.00000 0.00000 -0.00000 -0.00000 -3.10423 D73 -3.07043 0.00000 0.00000 -0.00000 -0.00000 -3.07043 D74 0.01459 0.00000 0.00000 -0.00000 -0.00000 0.01459 D75 0.00762 -0.00000 0.00000 0.00000 0.00000 0.00763 D76 3.13738 -0.00000 0.00000 -0.00000 -0.00000 3.13737 D77 -3.12421 0.00000 0.00000 0.00001 0.00001 -3.12421 D78 0.00554 0.00000 0.00000 0.00000 0.00000 0.00554 D79 -3.06107 0.00000 0.00000 0.00005 0.00005 -3.06103 D80 0.08037 0.00000 0.00000 0.00005 0.00005 0.08041 D81 0.09295 0.00000 0.00000 0.00005 0.00005 0.09300 D82 -3.04879 0.00000 0.00000 0.00005 0.00005 -3.04875 D83 -3.13844 -0.00000 0.00000 0.00000 0.00000 -3.13844 D84 0.01037 0.00000 0.00000 0.00000 0.00000 0.01038 D85 0.00330 -0.00000 0.00000 0.00000 0.00000 0.00331 D86 -3.13107 0.00000 0.00000 0.00001 0.00001 -3.13106 D87 3.13867 -0.00000 0.00000 -0.00000 -0.00000 3.13867 D88 -0.00176 0.00000 0.00000 -0.00000 -0.00000 -0.00176 D89 -0.00307 -0.00000 0.00000 -0.00000 -0.00000 -0.00307 D90 3.13969 0.00000 0.00000 -0.00000 -0.00000 3.13968 D91 -0.00119 0.00000 0.00000 -0.00000 -0.00000 -0.00119 D92 -3.14033 0.00000 0.00000 0.00000 0.00000 -3.14033 D93 3.13331 0.00000 0.00000 -0.00000 -0.00000 3.13330 D94 -0.00583 -0.00000 0.00000 -0.00000 -0.00000 -0.00583 D95 -0.00119 -0.00000 0.00000 -0.00000 -0.00000 -0.00119 D96 3.14154 -0.00000 0.00000 0.00000 0.00000 3.14154 D97 3.13796 -0.00000 0.00000 -0.00000 -0.00000 3.13796 D98 -0.00250 -0.00000 0.00000 -0.00000 -0.00000 -0.00250 D99 0.00142 -0.00000 0.00000 0.00000 0.00000 0.00142 D100 -3.14100 -0.00000 0.00000 0.00000 0.00000 -3.14100 D101 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D102 -0.00054 -0.00000 0.00000 -0.00000 -0.00000 -0.00054 D103 0.00073 0.00000 0.00000 0.00000 0.00000 0.00073 D104 3.14114 0.00000 0.00000 0.00000 0.00000 3.14114 D105 -3.14003 0.00000 0.00000 0.00000 0.00000 -3.14003 D106 0.00038 -0.00000 0.00000 0.00000 0.00000 0.00038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000180 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-4.690700D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230408 5.330083 7.763595 2 9 0 -0.203576 7.355451 1.467809 3 9 0 3.054946 10.102379 4.835543 4 8 0 2.795731 5.892482 5.092399 5 1 0 1.848570 5.713667 5.056487 6 7 0 4.825371 6.250002 1.486285 7 7 0 4.794785 8.246435 2.543006 8 7 0 4.713261 7.233231 3.433532 9 7 0 1.924305 7.702739 8.770838 10 7 0 -0.168172 9.200032 15.905345 11 6 0 4.864260 7.603928 1.395711 12 6 0 4.719662 6.055143 2.783239 13 6 0 4.478084 7.503259 4.826041 14 6 0 2.992688 7.285279 5.184377 15 6 0 2.086297 8.055945 4.170263 16 6 0 1.291248 7.347104 3.270546 17 6 0 0.557320 8.048049 2.330697 18 6 0 0.529615 9.442659 2.312416 19 6 0 1.357734 10.111265 3.179558 20 6 0 2.141011 9.441478 4.067297 21 6 0 2.641610 7.810410 6.510102 22 6 0 2.259312 7.094468 7.629692 23 6 0 1.765537 5.490817 9.380486 24 6 0 1.654976 6.829083 9.751420 25 6 0 1.266451 7.316553 11.080809 26 6 0 1.070506 6.442321 12.152855 27 6 0 0.701284 6.922708 13.394999 28 6 0 0.523253 8.296109 13.582261 29 6 0 0.719669 9.179042 12.516701 30 6 0 1.088462 8.688654 11.278686 31 6 0 0.141668 8.795875 14.864536 32 1 0 4.952249 8.129944 0.460012 33 1 0 4.647769 5.110985 3.294409 34 1 0 1.281005 6.268633 3.235131 35 1 0 -0.185301 9.941284 1.667075 36 1 0 2.660967 8.883475 6.635187 37 1 0 1.585609 4.618595 9.986063 38 1 0 1.211495 5.378273 12.027281 39 1 0 0.551891 6.243782 14.221587 40 1 0 0.581550 10.239924 12.665822 41 1 0 1.242772 9.360569 10.447609 42 1 0 4.763427 8.531809 5.012638 43 1 0 5.075292 6.832081 5.440658 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.047220 0.000000 3 F 5.659342 5.431870 0.000000 4 O 2.787682 4.926842 4.225684 0.000000 5 H 2.760683 4.448074 4.556857 0.964561 0.000000 6 N 6.854539 5.149045 5.403031 4.153470 4.679245 7 N 6.506588 5.189750 3.424514 4.004587 4.627384 8 N 5.341907 5.296630 3.598284 2.868164 3.626225 9 N 2.595714 7.614639 4.745858 4.191340 4.214090 10 N 9.328332 14.554936 11.564741 11.689500 11.572369 11 C 7.256548 5.074436 4.620424 4.568738 5.105757 12 C 5.614806 5.259223 4.833565 3.010014 3.677965 13 C 4.289984 5.763463 2.963248 2.344325 3.189057 14 C 3.325090 4.902439 2.839298 1.409658 1.948159 15 C 4.512551 3.610743 2.359825 2.456462 2.515585 16 C 5.013769 2.341886 3.626484 2.774625 2.483608 17 C 6.301027 1.342844 4.090558 4.157397 3.814000 18 C 7.037139 2.367988 3.630247 5.046518 4.814036 19 C 6.680917 3.600317 2.371265 4.850251 4.806522 20 C 5.529391 4.075037 1.364651 3.751648 3.867892 21 C 2.809333 5.807476 2.868469 2.389997 2.671749 22 C 1.769695 6.640988 4.181845 2.858387 2.949018 23 C 1.690052 8.364491 6.601937 4.428355 4.330534 24 C 2.555302 8.505850 6.069615 4.887230 4.829496 25 C 3.984870 9.724827 7.068443 6.342534 6.261036 26 C 4.674190 10.799412 8.418853 7.288948 7.175985 27 C 6.048751 11.969290 9.429439 8.624457 8.503461 28 C 6.750449 12.172636 9.283165 9.111495 9.006348 29 C 6.299907 11.236364 8.081229 8.380440 8.302894 30 C 4.993987 9.984993 6.883296 7.000250 6.938593 31 C 8.172999 13.478364 10.524963 10.534155 10.421677 32 H 8.281906 5.310181 5.160962 5.578155 6.049694 33 H 5.085791 5.648863 5.461337 2.696952 3.362092 34 H 4.721146 2.551193 4.517277 2.425969 1.986819 35 H 8.016631 2.593563 4.534792 6.083765 5.787701 36 H 3.753036 6.102643 2.208996 3.368145 3.633176 37 H 2.421021 9.124265 7.665421 5.199532 5.056585 38 H 4.384008 10.835779 8.799806 7.132097 7.007876 39 H 6.734829 12.824406 10.452362 9.407460 9.271540 40 H 7.131416 11.590172 8.212787 9.008862 8.943955 41 H 4.942082 9.313926 5.943865 6.566398 6.536902 42 H 4.922906 6.214559 2.327437 3.293059 4.054656 43 H 3.968047 6.627510 3.891377 2.490086 3.436593 6 7 8 9 10 6 N 0.000000 7 N 2.259058 0.000000 8 N 2.184281 1.351394 0.000000 9 N 7.974418 6.879037 6.040327 0.000000 10 N 15.541797 14.286091 13.536720 7.584295 0.000000 11 C 1.357510 1.316787 2.076760 7.940126 15.440285 12 C 1.315764 2.205701 1.345666 6.810282 14.351687 13 C 3.584025 2.421747 1.437812 4.703510 12.133330 14 C 4.255163 3.338895 2.455308 3.765424 11.340038 15 C 4.238832 3.165464 2.849661 4.616957 12.004320 16 C 4.108192 3.689564 3.427784 5.548013 12.853069 17 C 4.707681 4.247415 4.376301 6.592671 13.642744 18 C 5.415632 4.435741 4.862238 6.832547 13.612990 19 C 5.459033 3.961832 4.427995 6.114280 12.849295 20 C 4.904379 3.285439 3.448837 5.019310 12.063581 21 C 5.695825 4.534769 3.753685 2.374247 9.904368 22 C 6.711128 5.799140 4.863011 1.335828 8.877641 23 C 8.500433 7.970000 6.862313 2.299885 7.750567 24 C 8.871257 7.989275 7.030799 1.340654 6.842227 25 C 10.288748 9.284821 8.388580 2.432668 5.374177 26 C 11.309806 10.462996 9.482710 3.708863 4.818763 27 C 12.620543 11.673678 10.743519 4.846348 3.499141 28 C 13.000285 11.836959 11.030982 5.046268 2.586864 29 C 12.128733 10.814385 10.111326 4.202631 3.503085 30 C 10.761163 9.499710 8.763781 2.821340 4.821474 31 C 14.401255 13.182317 12.410043 6.442507 1.158718 32 H 2.145581 2.092183 3.114969 8.855551 16.307118 33 H 2.144345 3.227579 2.127810 6.642720 14.104939 34 H 3.952384 4.091135 3.570741 5.754524 13.085393 35 H 6.226161 5.333012 5.869397 7.741122 14.257562 36 H 6.175032 4.658857 4.145577 2.549081 9.697425 37 H 9.241416 8.880266 7.717135 3.332180 7.687861 38 H 11.177326 10.536498 9.463390 4.063946 5.616823 39 H 13.433190 12.585786 11.605090 5.807128 3.477492 40 H 12.606012 11.144360 10.552081 4.838512 3.483958 41 H 10.139821 8.737324 8.109693 2.454475 5.639452 42 H 4.200672 2.486263 2.045090 4.782473 11.975736 43 H 4.004790 3.236583 2.078591 4.666569 11.941975 11 12 13 14 15 11 C 0.000000 12 C 2.084437 0.000000 13 C 3.453467 2.515639 0.000000 14 C 4.237725 3.203301 1.543477 0.000000 15 C 3.952157 3.586315 2.540896 1.563297 0.000000 16 C 4.043189 3.696032 3.549629 2.561537 1.394291 17 C 4.429579 4.636977 4.679308 3.828358 2.392036 18 C 4.796918 5.408644 5.066556 4.355362 2.792459 19 C 4.665252 5.283158 4.387390 3.831263 2.395129 20 C 4.234389 4.445842 3.129584 2.573405 1.390430 21 C 5.580305 4.613976 2.510585 1.468524 2.417334 22 C 6.775531 5.533681 3.598682 2.560042 3.594721 23 C 8.821789 7.250447 5.670167 4.725814 5.816286 24 C 8.984306 7.651590 5.716975 4.780739 5.730666 25 C 10.335760 9.075544 7.033602 6.144004 6.998178 26 C 11.465516 10.062602 8.149808 7.277709 8.207154 27 C 12.719173 11.380224 9.382340 8.532075 9.396714 28 C 12.955132 11.800452 9.640575 8.811602 9.543924 29 C 11.972262 10.977203 8.722396 7.906702 8.531826 30 C 10.635153 9.606957 7.384532 6.537288 7.205947 31 C 14.322460 13.207096 11.011210 10.203710 10.894795 32 H 1.077018 3.123504 4.436190 5.183914 4.688830 33 H 3.141129 1.076057 2.845640 3.322474 4.000132 34 H 4.243371 3.474787 3.778440 2.786214 2.171969 35 H 5.570901 6.356616 6.137604 5.433727 3.870479 36 H 5.826135 5.203383 2.912030 2.183832 2.662875 37 H 9.667260 7.985401 6.581300 5.669855 6.774185 38 H 11.459778 9.910485 8.188041 7.323568 8.346732 39 H 13.599618 12.175455 10.260485 9.418777 10.327993 40 H 12.341211 11.502253 9.172485 8.397352 8.899918 41 H 9.906453 9.041967 6.746767 5.922047 6.466734 42 H 3.735410 3.332568 1.083584 2.172291 2.846589 43 H 4.123334 2.791413 1.088527 2.146697 3.470712 16 17 18 19 20 16 C 0.000000 17 C 1.383217 0.000000 18 C 2.426819 1.395005 0.000000 19 C 2.766457 2.370251 1.372861 0.000000 20 C 2.396520 2.732307 2.382478 1.360228 0.000000 21 C 3.540177 4.676341 4.974467 4.246739 2.979643 22 C 4.472485 5.646719 6.064592 5.451385 4.267681 23 C 6.403289 7.595969 8.191591 7.743794 6.631642 24 C 6.511710 7.599859 7.964672 7.351901 6.274559 25 C 7.810362 8.809224 9.052512 8.381439 7.380346 26 C 8.931001 9.965767 10.301885 9.698645 8.690062 27 C 10.150504 11.122316 11.366762 10.721617 9.768472 28 C 10.383732 11.254350 11.328019 10.592799 9.719236 29 C 9.443203 10.249887 10.209459 9.405234 8.572136 30 C 8.122265 8.986601 9.015255 8.227527 7.326577 31 C 11.740574 12.563007 12.574758 11.821497 10.999752 32 H 4.681332 4.777192 4.971349 4.923627 4.757698 33 H 4.033241 5.127072 6.056972 5.986680 5.063039 34 H 1.079101 2.123216 3.389754 3.843800 3.391025 35 H 3.388375 2.139210 1.084526 2.167361 3.379733 36 H 3.944284 4.863322 4.851978 3.891948 2.678765 37 H 7.254624 8.451222 9.125326 8.749278 7.655093 38 H 8.975693 10.078660 10.552857 10.035178 8.985264 39 H 11.031285 12.026998 12.331328 11.727456 10.763836 40 H 9.856129 10.565023 10.384187 9.518835 8.775196 41 H 7.454302 8.250867 8.166804 7.307621 6.443738 42 H 4.061334 5.011803 5.103529 4.177752 2.932275 43 H 4.392451 5.618052 6.104441 5.448474 4.159938 21 22 23 24 25 21 C 0.000000 22 C 1.382826 0.000000 23 C 3.793036 2.425034 0.000000 24 C 3.527406 2.222022 1.393115 0.000000 25 C 4.798575 3.597958 2.544307 1.468283 0.000000 26 C 6.015040 4.722029 3.012384 2.501616 1.397126 27 C 7.207960 5.974590 4.393093 3.767488 2.414540 28 C 7.398566 6.315926 5.202677 4.255386 2.787317 29 C 6.453390 5.531619 4.953048 3.747518 2.414460 30 C 5.091461 4.150599 3.779914 2.472142 1.397675 31 C 8.775957 7.728012 6.605692 5.683514 4.215462 32 H 6.484192 7.728417 9.833360 9.944572 11.271559 33 H 4.653199 5.332318 6.744766 7.321316 8.770740 34 H 3.867008 4.577253 6.213304 6.551028 7.915365 35 H 5.998913 7.045090 9.116421 8.856017 9.880040 36 H 1.080505 2.085884 4.455175 3.865676 4.915636 37 H 4.835817 3.483720 1.076972 2.223988 2.929046 38 H 6.196756 4.835498 2.706502 2.735154 2.157721 39 H 8.141760 6.862363 5.047390 4.641311 3.394984 40 H 6.931037 6.170201 5.894851 4.613006 3.395210 41 H 4.456871 3.756224 4.048088 2.657633 2.139977 42 H 2.695352 3.896860 6.108443 5.917584 7.108333 43 H 2.832605 3.576376 5.317491 5.502839 6.822997 26 27 28 29 30 26 C 0.000000 27 C 1.382035 0.000000 28 C 2.404001 1.397495 0.000000 29 C 2.783004 2.421319 1.397700 0.000000 30 C 2.410499 2.783389 2.404165 1.381727 0.000000 31 C 3.708796 2.445703 1.428147 2.448107 3.710288 32 H 12.435376 13.669017 13.850525 12.821041 11.501509 33 H 9.645794 10.994500 11.532413 10.818029 9.445479 34 H 8.921898 10.197392 10.571090 9.743363 8.401925 35 H 11.125258 12.142571 12.049079 10.913953 9.776227 36 H 6.239668 7.306164 7.292232 6.200662 4.906405 37 H 2.878592 4.208541 5.252176 5.286932 4.299233 38 H 1.080668 2.125146 3.377189 3.863582 3.396197 39 H 2.141969 1.080049 2.149792 3.398608 3.863415 40 H 3.863159 3.398522 2.149807 1.080178 2.141855 41 H 3.384334 3.863093 3.387746 2.141900 1.079801 42 H 8.305801 9.452735 9.564156 8.548793 7.265902 43 H 7.825843 9.078089 9.441935 8.634238 7.309189 31 32 33 34 35 31 C 0.000000 32 H 15.201167 0.000000 33 H 12.951881 4.152184 0.000000 34 H 11.955254 4.964252 3.560725 0.000000 35 H 13.251107 5.579639 7.024142 4.254083 0.000000 36 H 8.606784 6.629523 5.416629 4.505782 5.822571 37 H 6.582867 10.696237 7.375466 6.956327 10.033578 38 H 4.568867 12.464616 9.388423 8.837390 11.406400 39 H 2.663615 14.570577 11.724447 11.010650 13.108422 40 H 2.667043 13.135327 11.430816 10.256623 11.029491 41 H 4.586999 10.725052 8.990064 7.847379 8.914841 42 H 10.885325 4.574227 3.829847 4.517605 6.137534 43 H 10.816960 5.148439 2.784122 4.424753 7.181985 36 37 38 39 40 36 H 0.000000 37 H 5.529373 0.000000 38 H 6.592578 2.209897 0.000000 39 H 8.304796 4.652899 2.449318 0.000000 40 H 6.521693 6.307819 4.943704 4.288407 0.000000 41 H 4.095541 4.776702 4.284276 4.943136 2.476075 42 H 2.678932 7.081435 8.471495 10.381563 8.886900 43 H 3.385866 6.143135 7.773422 9.895048 9.165703 41 42 43 41 H 0.000000 42 H 6.528458 0.000000 43 H 6.793454 1.780319 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3366380 0.0584630 0.0557306 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.4821387548 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.4468927747 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-47478.chk" B after Tr= -0.000042 0.000024 -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= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1741. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 2811 2563. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1398. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2813 1300. Error on total polarization charges = 0.00602 SCF Done: E(RPW6B95D3) = -1756.79213802 A.U. after 6 cycles NFock= 6 Conv=0.12D-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 -0.000000578 -0.000000097 -0.000000161 2 9 -0.000000982 0.000001121 0.000000388 3 9 0.000000440 -0.000000160 0.000000017 4 8 -0.000000890 -0.000000107 -0.000000207 5 1 -0.000000867 0.000000224 -0.000000075 6 7 -0.000001369 -0.000000477 -0.000000540 7 7 -0.000000539 -0.000000550 -0.000000415 8 7 -0.000000703 -0.000000577 -0.000000441 9 7 0.000000354 -0.000000038 -0.000000013 10 7 0.000002020 0.000000136 0.000000515 11 6 -0.000000892 -0.000000462 -0.000000466 12 6 -0.000001161 -0.000000538 -0.000000535 13 6 -0.000000395 -0.000000598 -0.000000394 14 6 -0.000000327 -0.000000104 -0.000000187 15 6 -0.000000326 0.000000170 0.000000082 16 6 -0.000000680 0.000000529 0.000000136 17 6 -0.000000634 0.000000783 0.000000280 18 6 -0.000000180 0.000000861 0.000000414 19 6 0.000000167 0.000000529 0.000000293 20 6 0.000000112 0.000000221 0.000000137 21 6 -0.000000016 -0.000000094 -0.000000095 22 6 -0.000000063 -0.000000074 0.000000007 23 6 -0.000000228 -0.000000040 -0.000000085 24 6 0.000000236 -0.000000056 0.000000055 25 6 0.000000609 0.000000006 0.000000126 26 6 0.000000517 -0.000000031 0.000000115 27 6 0.000000863 0.000000038 0.000000218 28 6 0.000001338 0.000000082 0.000000349 29 6 0.000001453 0.000000078 0.000000372 30 6 0.000001088 0.000000069 0.000000266 31 6 0.000001742 0.000000073 0.000000358 32 1 -0.000000916 -0.000000450 -0.000000428 33 1 -0.000001389 -0.000000531 -0.000000584 34 1 -0.000001040 0.000000532 0.000000059 35 1 -0.000000137 0.000001095 0.000000565 36 1 0.000000368 -0.000000141 0.000000003 37 1 -0.000000419 -0.000000026 -0.000000112 38 1 0.000000147 -0.000000038 0.000000013 39 1 0.000000804 0.000000016 0.000000165 40 1 0.000001816 0.000000102 0.000000438 41 1 0.000001162 0.000000051 0.000000280 42 1 -0.000000017 -0.000000709 -0.000000373 43 1 -0.000000491 -0.000000816 -0.000000540 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002020 RMS 0.000000593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000058 RMS 0.000000013 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= 1.68D-11 DEPred=-4.69D-12 R=-3.59D+00 Trust test=-3.59D+00 RLast= 9.67D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 0 ITU= -1 1 0 Eigenvalues --- 0.00087 0.00357 0.00551 0.00671 0.01100 Eigenvalues --- 0.01193 0.01471 0.01530 0.01616 0.01840 Eigenvalues --- 0.01845 0.01880 0.01966 0.02087 0.02120 Eigenvalues --- 0.02123 0.02134 0.02182 0.02188 0.02217 Eigenvalues --- 0.02227 0.02232 0.02254 0.02259 0.02269 Eigenvalues --- 0.02306 0.02366 0.02428 0.02508 0.02529 Eigenvalues --- 0.02600 0.03419 0.04304 0.05307 0.05438 Eigenvalues --- 0.05608 0.06237 0.06386 0.07206 0.07482 Eigenvalues --- 0.08121 0.08154 0.09309 0.12723 0.13093 Eigenvalues --- 0.15486 0.15730 0.15846 0.15917 0.15980 Eigenvalues --- 0.16001 0.16004 0.16012 0.16038 0.16122 Eigenvalues --- 0.16214 0.16560 0.19823 0.21661 0.22058 Eigenvalues --- 0.22864 0.23065 0.23309 0.23531 0.23681 Eigenvalues --- 0.23925 0.24311 0.24791 0.24913 0.24931 Eigenvalues --- 0.25134 0.25765 0.25865 0.26251 0.26564 Eigenvalues --- 0.27575 0.31028 0.32867 0.34203 0.34691 Eigenvalues --- 0.34911 0.35411 0.35516 0.35800 0.35863 Eigenvalues --- 0.35884 0.35937 0.35978 0.36060 0.36264 Eigenvalues --- 0.36433 0.36516 0.37028 0.38610 0.39796 Eigenvalues --- 0.40578 0.41165 0.41736 0.42361 0.43000 Eigenvalues --- 0.43828 0.44804 0.45063 0.46134 0.46262 Eigenvalues --- 0.46818 0.47260 0.47507 0.47638 0.49537 Eigenvalues --- 0.49815 0.51375 0.52330 0.52661 0.53754 Eigenvalues --- 0.53909 0.54478 0.54568 0.55993 0.57037 Eigenvalues --- 0.60951 0.67490 1.28708 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 63 62 61 60 59 58 57 56 55 54 RFO step: Lambda=-3.12422988D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.72626387D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002779 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34424 0.00000 0.00000 -0.00000 -0.00000 3.34424 R2 3.19374 -0.00000 0.00000 -0.00000 -0.00000 3.19374 R3 2.53761 -0.00000 0.00000 -0.00000 -0.00000 2.53761 R4 2.57882 -0.00000 0.00000 -0.00000 -0.00000 2.57882 R5 1.82276 -0.00000 0.00000 -0.00000 -0.00000 1.82276 R6 2.66387 0.00000 0.00000 0.00000 0.00000 2.66387 R7 2.56532 0.00000 0.00000 0.00000 0.00000 2.56532 R8 2.48643 0.00000 0.00000 0.00000 0.00000 2.48643 R9 2.55376 0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48837 -0.00000 0.00000 -0.00000 -0.00000 2.48837 R11 2.54294 -0.00000 0.00000 -0.00000 -0.00000 2.54294 R12 2.71707 0.00000 0.00000 0.00000 0.00000 2.71707 R13 2.52435 -0.00000 0.00000 -0.00000 -0.00000 2.52435 R14 2.53347 0.00000 0.00000 0.00000 0.00000 2.53347 R15 2.18966 0.00000 0.00000 0.00000 0.00000 2.18966 R16 2.03527 -0.00000 0.00000 -0.00000 -0.00000 2.03527 R17 2.03345 -0.00000 0.00000 -0.00000 -0.00000 2.03345 R18 2.91675 -0.00000 0.00000 -0.00000 -0.00000 2.91675 R19 2.04768 -0.00000 0.00000 -0.00000 -0.00000 2.04768 R20 2.05702 -0.00000 0.00000 -0.00000 -0.00000 2.05702 R21 2.95420 -0.00000 0.00000 -0.00000 -0.00000 2.95420 R22 2.77511 -0.00000 0.00000 0.00000 0.00000 2.77511 R23 2.63483 -0.00000 0.00000 0.00000 0.00000 2.63483 R24 2.62753 0.00000 0.00000 0.00000 0.00000 2.62753 R25 2.61390 -0.00000 0.00000 -0.00000 -0.00000 2.61390 R26 2.03921 -0.00000 0.00000 0.00000 0.00000 2.03921 R27 2.63618 0.00000 0.00000 0.00000 0.00000 2.63618 R28 2.59433 -0.00000 0.00000 -0.00000 -0.00000 2.59433 R29 2.04946 -0.00000 0.00000 -0.00000 -0.00000 2.04946 R30 2.57046 0.00000 0.00000 -0.00000 -0.00000 2.57046 R31 2.61316 0.00000 0.00000 0.00000 0.00000 2.61316 R32 2.04186 -0.00000 0.00000 0.00000 0.00000 2.04186 R33 2.63261 0.00000 0.00000 0.00000 0.00000 2.63261 R34 2.03518 -0.00000 0.00000 -0.00000 -0.00000 2.03518 R35 2.77465 0.00000 0.00000 0.00000 0.00000 2.77465 R36 2.64018 0.00000 0.00000 0.00000 0.00000 2.64018 R37 2.64122 0.00000 0.00000 0.00000 0.00000 2.64122 R38 2.61167 -0.00000 0.00000 -0.00000 -0.00000 2.61167 R39 2.04217 -0.00000 0.00000 -0.00000 -0.00000 2.04217 R40 2.64088 -0.00000 0.00000 -0.00000 -0.00000 2.64088 R41 2.04100 -0.00000 0.00000 -0.00000 -0.00000 2.04100 R42 2.64127 -0.00000 0.00000 -0.00000 -0.00000 2.64127 R43 2.69881 -0.00000 0.00000 -0.00000 -0.00000 2.69881 R44 2.61109 -0.00000 0.00000 -0.00000 -0.00000 2.61109 R45 2.04124 -0.00000 0.00000 -0.00000 -0.00000 2.04124 R46 2.04053 -0.00000 0.00000 -0.00000 -0.00000 2.04053 A1 1.55286 -0.00000 0.00000 -0.00000 -0.00000 1.55286 A2 1.89948 0.00000 0.00000 0.00000 0.00000 1.89948 A3 1.78828 0.00000 0.00000 -0.00000 -0.00000 1.78828 A4 1.78391 0.00000 0.00000 0.00000 0.00000 1.78391 A5 1.91521 -0.00000 0.00000 -0.00000 -0.00000 1.91521 A6 2.10281 0.00000 0.00000 0.00000 0.00000 2.10281 A7 2.25650 0.00000 0.00000 -0.00000 -0.00000 2.25650 A8 1.95894 -0.00000 0.00000 0.00000 0.00000 1.95894 A9 2.01197 -0.00000 0.00000 -0.00000 -0.00000 2.01197 A10 2.15007 0.00000 0.00000 -0.00000 -0.00000 2.15007 A11 2.12112 0.00000 0.00000 0.00000 0.00000 2.12112 A12 1.92524 0.00000 0.00000 0.00000 0.00000 1.92524 A13 2.21875 0.00000 0.00000 0.00000 0.00000 2.21875 A14 2.13919 -0.00000 0.00000 -0.00000 -0.00000 2.13919 A15 1.93450 0.00000 0.00000 -0.00000 -0.00000 1.93450 A16 1.87756 -0.00000 0.00000 -0.00000 -0.00000 1.87756 A17 1.91910 0.00000 0.00000 0.00000 0.00000 1.91910 A18 1.92570 0.00000 0.00000 0.00000 0.00000 1.92570 A19 1.88581 -0.00000 0.00000 -0.00000 -0.00000 1.88581 A20 1.92151 -0.00000 0.00000 -0.00000 -0.00000 1.92151 A21 1.83263 -0.00000 0.00000 -0.00000 -0.00000 1.83263 A22 1.94308 0.00000 0.00000 0.00000 0.00000 1.94308 A23 1.95931 0.00000 0.00000 0.00000 0.00000 1.95931 A24 1.91532 0.00000 0.00000 0.00000 0.00000 1.91532 A25 1.97051 0.00000 0.00000 0.00000 0.00000 1.97051 A26 1.84495 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2.04357 A45 2.01020 0.00000 0.00000 -0.00000 -0.00000 2.01020 A46 1.96628 0.00000 0.00000 -0.00000 -0.00000 1.96628 A47 2.19193 -0.00000 0.00000 -0.00000 -0.00000 2.19193 A48 2.12377 -0.00000 0.00000 0.00000 0.00000 2.12377 A49 1.94757 0.00000 0.00000 0.00000 0.00000 1.94758 A50 2.10236 -0.00000 0.00000 -0.00000 -0.00000 2.10236 A51 2.23321 0.00000 0.00000 0.00000 0.00000 2.23321 A52 1.99908 -0.00000 0.00000 -0.00000 -0.00000 1.99908 A53 2.09328 -0.00000 0.00000 -0.00000 -0.00000 2.09328 A54 2.19076 0.00000 0.00000 0.00000 0.00000 2.19076 A55 2.12246 0.00000 0.00000 0.00000 0.00000 2.12246 A56 2.08037 0.00000 0.00000 -0.00000 -0.00000 2.08037 A57 2.08036 -0.00000 0.00000 -0.00000 -0.00000 2.08036 A58 2.10554 -0.00000 0.00000 0.00000 0.00000 2.10554 A59 2.10442 0.00000 0.00000 0.00000 0.00000 2.10442 A60 2.07321 -0.00000 0.00000 -0.00000 -0.00000 2.07321 A61 2.08986 0.00000 0.00000 0.00000 0.00000 2.08986 A62 2.10170 -0.00000 0.00000 -0.00000 -0.00000 2.10170 A63 2.09162 0.00000 0.00000 0.00000 0.00000 2.09162 A64 2.09527 0.00000 0.00000 -0.00000 -0.00000 2.09527 A65 2.09238 -0.00000 0.00000 -0.00000 -0.00000 2.09238 A66 2.09554 -0.00000 0.00000 0.00000 0.00000 2.09554 A67 2.09022 0.00000 0.00000 0.00000 0.00000 2.09022 A68 2.09117 0.00000 0.00000 0.00000 0.00000 2.09117 A69 2.10179 -0.00000 0.00000 -0.00000 -0.00000 2.10179 A70 2.10512 -0.00000 0.00000 0.00000 0.00000 2.10512 A71 2.07568 0.00000 0.00000 -0.00000 -0.00000 2.07568 A72 2.10239 -0.00000 0.00000 -0.00000 -0.00000 2.10239 A73 3.14039 0.00000 0.00000 0.00000 0.00000 3.14039 A74 3.14133 -0.00000 0.00000 0.00000 0.00000 3.14133 D1 -0.00331 0.00000 0.00000 0.00000 0.00000 -0.00331 D2 3.08612 0.00000 0.00000 0.00000 0.00000 3.08612 D3 -0.00231 -0.00000 0.00000 0.00000 0.00000 -0.00231 D4 3.13036 -0.00000 0.00000 0.00000 0.00000 3.13036 D5 -2.86312 0.00000 0.00000 0.00000 0.00000 -2.86312 D6 -0.79163 0.00000 0.00000 0.00000 0.00000 -0.79163 D7 1.27285 -0.00000 0.00000 -0.00000 -0.00000 1.27285 D8 0.00409 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0.00000 -0.00000 -0.00000 0.00822 D27 -3.08352 -0.00000 0.00000 -0.00000 -0.00000 -3.08352 D28 -0.01022 0.00000 0.00000 0.00000 0.00000 -0.01022 D29 -3.14069 0.00000 0.00000 -0.00000 -0.00000 -3.14069 D30 1.21083 0.00000 0.00000 0.00000 0.00000 1.21083 D31 -0.87924 -0.00000 0.00000 0.00000 0.00000 -0.87924 D32 -2.93236 0.00000 0.00000 0.00000 0.00000 -2.93236 D33 -2.99446 0.00000 0.00000 0.00000 0.00000 -2.99446 D34 1.19865 -0.00000 0.00000 0.00000 0.00000 1.19865 D35 -0.85447 0.00000 0.00000 0.00000 0.00000 -0.85447 D36 -0.89297 -0.00000 0.00000 0.00000 0.00000 -0.89297 D37 -2.98304 -0.00000 0.00000 0.00000 0.00000 -2.98304 D38 1.24702 0.00000 0.00000 0.00000 0.00000 1.24702 D39 -0.07081 -0.00000 0.00000 0.00000 0.00000 -0.07081 D40 -3.11477 -0.00000 0.00000 0.00000 0.00000 -3.11477 D41 1.95042 -0.00000 0.00000 0.00000 0.00000 1.95042 D42 -1.09354 -0.00000 0.00000 0.00000 0.00000 -1.09354 D43 -2.20289 0.00000 0.00000 0.00000 0.00000 -2.20289 D44 1.03634 0.00000 0.00000 0.00000 0.00000 1.03634 D45 0.08882 -0.00000 0.00000 -0.00000 -0.00000 0.08882 D46 -3.02962 -0.00000 0.00000 -0.00000 -0.00000 -3.02962 D47 -1.97870 -0.00000 0.00000 -0.00000 -0.00000 -1.97871 D48 1.18604 -0.00000 0.00000 -0.00000 -0.00000 1.18604 D49 2.21045 -0.00000 0.00000 -0.00000 -0.00000 2.21045 D50 -0.90800 -0.00000 0.00000 -0.00000 -0.00000 -0.90800 D51 -3.07612 -0.00000 0.00000 -0.00000 -0.00000 -3.07612 D52 -0.01163 -0.00000 0.00000 -0.00000 -0.00000 -0.01163 D53 -0.02989 -0.00000 0.00000 -0.00000 -0.00000 -0.02989 D54 3.03459 0.00000 0.00000 0.00000 0.00000 3.03459 D55 0.05172 0.00000 0.00000 0.00000 0.00000 0.05172 D56 3.13505 0.00000 0.00000 0.00000 0.00000 3.13505 D57 -2.99332 -0.00000 0.00000 0.00000 0.00000 -2.99332 D58 0.09000 0.00000 0.00000 0.00000 0.00000 0.09000 D59 3.13999 0.00000 0.00000 -0.00000 -0.00000 3.13999 D60 -0.06866 -0.00000 0.00000 -0.00000 -0.00000 -0.06866 D61 0.07263 -0.00000 0.00000 -0.00000 -0.00000 0.07263 D62 -3.13603 -0.00000 0.00000 -0.00000 -0.00000 -3.13603 D63 -3.10264 0.00000 0.00000 0.00000 0.00000 -3.10264 D64 0.10828 0.00000 0.00000 0.00000 0.00000 0.10828 D65 0.10687 0.00000 0.00000 0.00000 0.00000 0.10687 D66 -2.96539 0.00000 0.00000 0.00000 0.00000 -2.96539 D67 -0.04617 -0.00000 0.00000 -0.00000 -0.00000 -0.04617 D68 3.02264 -0.00000 0.00000 -0.00000 -0.00000 3.02264 D69 3.03001 0.00000 0.00000 -0.00000 -0.00000 3.03001 D70 -0.05150 -0.00000 0.00000 -0.00000 -0.00000 -0.05150 D71 0.09394 -0.00000 0.00000 0.00000 0.00000 0.09394 D72 -3.10423 -0.00000 0.00000 0.00000 0.00000 -3.10423 D73 -3.07043 -0.00000 0.00000 0.00000 0.00000 -3.07043 D74 0.01459 -0.00000 0.00000 0.00000 0.00000 0.01459 D75 0.00763 0.00000 0.00000 -0.00000 -0.00000 0.00762 D76 3.13737 -0.00000 0.00000 0.00000 0.00000 3.13738 D77 -3.12421 -0.00000 0.00000 -0.00001 -0.00001 -3.12421 D78 0.00554 -0.00000 0.00000 -0.00000 -0.00000 0.00554 D79 -3.06103 -0.00000 0.00000 -0.00005 -0.00005 -3.06107 D80 0.08041 -0.00000 0.00000 -0.00004 -0.00004 0.08037 D81 0.09300 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-0.00000 -0.00000 0.00142 D100 -3.14100 0.00000 0.00000 -0.00000 -0.00000 -3.14100 D101 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D102 -0.00054 0.00000 0.00000 0.00000 0.00000 -0.00054 D103 0.00073 -0.00000 0.00000 -0.00000 -0.00000 0.00073 D104 3.14114 0.00000 0.00000 -0.00000 -0.00000 3.14114 D105 -3.14003 -0.00000 0.00000 -0.00000 -0.00000 -3.14003 D106 0.00038 0.00000 0.00000 -0.00000 -0.00000 0.00038 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=-4.191397D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230423 5.330084 7.763597 2 9 0 -0.203580 7.355430 1.467817 3 9 0 3.054933 10.102380 4.835540 4 8 0 2.795744 5.892482 5.092401 5 1 0 1.848584 5.713661 5.056490 6 7 0 4.825375 6.250012 1.486283 7 7 0 4.794778 8.246446 2.543002 8 7 0 4.713262 7.233242 3.433530 9 7 0 1.924307 7.702738 8.770838 10 7 0 -0.168176 9.200036 15.905341 11 6 0 4.864256 7.603939 1.395708 12 6 0 4.719670 6.055153 2.783237 13 6 0 4.478086 7.503269 4.826039 14 6 0 2.992692 7.285280 5.184378 15 6 0 2.086294 8.055939 4.170265 16 6 0 1.291248 7.347093 3.270550 17 6 0 0.557314 8.048033 2.330702 18 6 0 0.529600 9.442643 2.312421 19 6 0 1.357716 10.111255 3.179560 20 6 0 2.140999 9.441473 4.067297 21 6 0 2.641612 7.810411 6.510102 22 6 0 2.259318 7.094469 7.629693 23 6 0 1.765550 5.490817 9.380488 24 6 0 1.654980 6.829082 9.751420 25 6 0 1.266452 7.316553 11.080809 26 6 0 1.070457 6.442317 12.152843 27 6 0 0.701234 6.922706 13.394986 28 6 0 0.523252 8.296111 13.582259 29 6 0 0.719716 9.179047 12.516711 30 6 0 1.088510 8.688658 11.278697 31 6 0 0.141665 8.795878 14.864533 32 1 0 4.952240 8.129954 0.460008 33 1 0 4.647785 5.110995 3.294408 34 1 0 1.281011 6.268622 3.235136 35 1 0 -0.185322 9.941263 1.667082 36 1 0 2.660963 8.883477 6.635186 37 1 0 1.585630 4.618594 9.986066 38 1 0 1.211405 5.378265 12.027260 39 1 0 0.551802 6.243776 14.221564 40 1 0 0.581634 10.239933 12.665840 41 1 0 1.242857 9.360576 10.447628 42 1 0 4.763424 8.531821 5.012634 43 1 0 5.075300 6.832095 5.440655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.047216 0.000000 3 F 5.659342 5.431870 0.000000 4 O 2.787682 4.926842 4.225684 0.000000 5 H 2.760682 4.448074 4.556857 0.964561 0.000000 6 N 6.854541 5.149047 5.403030 4.153471 4.679245 7 N 6.506589 5.189752 3.424512 4.004587 4.627383 8 N 5.341909 5.296631 3.598283 2.868164 3.626225 9 N 2.595714 7.614634 4.745858 4.191340 4.214088 10 N 9.328333 14.554928 11.564737 11.689500 11.572368 11 C 7.256550 5.074438 4.620423 4.568738 5.105757 12 C 5.614808 5.259224 4.833564 3.010015 3.677965 13 C 4.289985 5.763463 2.963247 2.344325 3.189057 14 C 3.325090 4.902439 2.839298 1.409658 1.948159 15 C 4.512549 3.610743 2.359825 2.456462 2.515585 16 C 5.013766 2.341886 3.626484 2.774625 2.483607 17 C 6.301023 1.342844 4.090558 4.157398 3.813999 18 C 7.037135 2.367988 3.630247 5.046518 4.814036 19 C 6.680915 3.600317 2.371265 4.850251 4.806522 20 C 5.529390 4.075037 1.364650 3.751648 3.867892 21 C 2.809333 5.807475 2.868469 2.389997 2.671749 22 C 1.769695 6.640985 4.181845 2.858387 2.949017 23 C 1.690052 8.364485 6.601937 4.428355 4.330532 24 C 2.555302 8.505844 6.069615 4.887230 4.829494 25 C 3.984870 9.724820 7.068442 6.342534 6.261035 26 C 4.674190 10.799385 8.418855 7.288948 7.175977 27 C 6.048752 11.969265 9.429440 8.624457 8.503453 28 C 6.750450 12.172628 9.283162 9.111495 9.006347 29 C 6.299908 11.236375 8.081223 8.380441 8.302900 30 C 4.993988 9.985007 6.883291 7.000250 6.938600 31 C 8.173000 13.478357 10.524960 10.534155 10.421677 32 H 8.281907 5.310183 5.160961 5.578155 6.049694 33 H 5.085793 5.648864 5.461336 2.696953 3.362092 34 H 4.721143 2.551192 4.517277 2.425970 1.986819 35 H 8.016626 2.593563 4.534792 6.083765 5.787700 36 H 3.753036 6.102642 2.208996 3.368145 3.633176 37 H 2.421021 9.124259 7.665421 5.199531 5.056583 38 H 4.384009 10.835737 8.799812 7.132098 7.007861 39 H 6.734830 12.824369 10.452365 9.407460 9.271529 40 H 7.131417 11.590196 8.212778 9.008862 8.943965 41 H 4.942082 9.313958 5.943856 6.566399 6.536916 42 H 4.922907 6.214560 2.327437 3.293059 4.054656 43 H 3.968050 6.627511 3.891376 2.490086 3.436593 6 7 8 9 10 6 N 0.000000 7 N 2.259058 0.000000 8 N 2.184281 1.351394 0.000000 9 N 7.974419 6.879038 6.040328 0.000000 10 N 15.541797 14.286089 13.536720 7.584294 0.000000 11 C 1.357510 1.316787 2.076760 7.940127 15.440284 12 C 1.315764 2.205701 1.345666 6.810283 14.351688 13 C 3.584025 2.421747 1.437812 4.703511 12.133330 14 C 4.255163 3.338894 2.455308 3.765424 11.340037 15 C 4.238832 3.165464 2.849662 4.616954 12.004316 16 C 4.108194 3.689565 3.427785 5.548010 12.853064 17 C 4.707682 4.247417 4.376302 6.592667 13.642737 18 C 5.415634 4.435742 4.862239 6.832542 13.612981 19 C 5.459033 3.961832 4.427996 6.114276 12.849288 20 C 4.904379 3.285439 3.448837 5.019308 12.063576 21 C 5.695825 4.534769 3.753685 2.374247 9.904367 22 C 6.711129 5.799140 4.863012 1.335828 8.877640 23 C 8.500434 7.970001 6.862315 2.299885 7.750569 24 C 8.871258 7.989276 7.030802 1.340654 6.842227 25 C 10.288750 9.284822 8.388582 2.432668 5.374177 26 C 11.309814 10.463005 9.482721 3.708864 4.818763 27 C 12.620550 11.673686 10.743529 4.846349 3.499141 28 C 13.000286 11.836959 11.030983 5.046268 2.586864 29 C 12.128728 10.814377 10.111318 4.202629 3.503085 30 C 10.761158 9.499701 8.763772 2.821338 4.821474 31 C 14.401256 13.182316 12.410043 6.442506 1.158718 32 H 2.145581 2.092183 3.114969 8.855551 16.307116 33 H 2.144345 3.227579 2.127810 6.642722 14.104941 34 H 3.952386 4.091136 3.570742 5.754521 13.085390 35 H 6.226163 5.333014 5.869399 7.741116 14.257551 36 H 6.175032 4.658856 4.145577 2.549081 9.697423 37 H 9.241417 8.880266 7.717136 3.332180 7.687865 38 H 11.177340 10.536516 9.463411 4.063949 5.616822 39 H 13.433200 12.585799 11.605105 5.807129 3.477492 40 H 12.606003 11.144345 10.552066 4.838509 3.483958 41 H 10.139811 8.737308 8.109676 2.454471 5.639452 42 H 4.200672 2.486263 2.045090 4.782474 11.975736 43 H 4.004790 3.236583 2.078591 4.666572 11.941978 11 12 13 14 15 11 C 0.000000 12 C 2.084437 0.000000 13 C 3.453467 2.515639 0.000000 14 C 4.237725 3.203302 1.543477 0.000000 15 C 3.952157 3.586316 2.540896 1.563297 0.000000 16 C 4.043191 3.696033 3.549630 2.561537 1.394291 17 C 4.429581 4.636978 4.679309 3.828358 2.392036 18 C 4.796920 5.408645 5.066556 4.355362 2.792459 19 C 4.665253 5.283159 4.387390 3.831263 2.395129 20 C 4.234389 4.445842 3.129584 2.573405 1.390431 21 C 5.580305 4.613976 2.510586 1.468524 2.417333 22 C 6.775532 5.533682 3.598684 2.560042 3.594719 23 C 8.821790 7.250450 5.670169 4.725814 5.816284 24 C 8.984307 7.651592 5.716978 4.780739 5.730664 25 C 10.335761 9.075546 7.033605 6.144004 6.998175 26 C 11.465523 10.062612 8.149822 7.277711 8.207146 27 C 12.719179 11.380232 9.382351 8.532077 9.396706 28 C 12.955132 11.800453 9.640576 8.811602 9.543920 29 C 11.972255 10.977198 8.722386 7.906699 8.531827 30 C 10.635147 9.606951 7.384522 6.537286 7.205949 31 C 14.322459 13.207097 11.011210 10.203709 10.894791 32 H 1.077018 3.123504 4.436190 5.183914 4.688830 33 H 3.141129 1.076057 2.845640 3.322474 4.000132 34 H 4.243373 3.474788 3.778440 2.786214 2.171969 35 H 5.570903 6.356618 6.137605 5.433727 3.870479 36 H 5.826135 5.203383 2.912030 2.183832 2.662874 37 H 9.667260 7.985402 6.581301 5.669855 6.774183 38 H 11.459792 9.910502 8.188066 7.323573 8.346720 39 H 13.599628 12.175468 10.260503 9.418780 10.327982 40 H 12.341200 11.502242 9.172467 8.397348 8.899923 41 H 9.906441 9.041955 6.746745 5.922042 6.466742 42 H 3.735410 3.332568 1.083584 2.172291 2.846590 43 H 4.123334 2.791412 1.088527 2.146697 3.470712 16 17 18 19 20 16 C 0.000000 17 C 1.383217 0.000000 18 C 2.426819 1.395005 0.000000 19 C 2.766458 2.370251 1.372861 0.000000 20 C 2.396520 2.732306 2.382478 1.360228 0.000000 21 C 3.540175 4.676339 4.974465 4.246738 2.979642 22 C 4.472483 5.646716 6.064588 5.451382 4.267680 23 C 6.403285 7.595964 8.191586 7.743790 6.631639 24 C 6.511706 7.599853 7.964665 7.351896 6.274556 25 C 7.810358 8.809217 9.052504 8.381433 7.380343 26 C 8.930985 9.965746 10.301863 9.698630 8.690054 27 C 10.150489 11.122296 11.366741 10.721602 9.768464 28 C 10.383727 11.254343 11.328011 10.592791 9.719231 29 C 9.443209 10.249895 10.209465 9.405236 8.572136 30 C 8.122272 8.986611 9.015264 8.227531 7.326578 31 C 11.740569 12.563000 12.574750 11.821489 10.999747 32 H 4.681333 4.777194 4.971351 4.923628 4.757697 33 H 4.033242 5.127073 6.056973 5.986680 5.063039 34 H 1.079101 2.123215 3.389754 3.843800 3.391025 35 H 3.388375 2.139210 1.084526 2.167361 3.379733 36 H 3.944283 4.863321 4.851977 3.891946 2.678764 37 H 7.254621 8.451218 9.125321 8.749274 7.655091 38 H 8.975668 10.078627 10.552825 10.035158 8.985255 39 H 11.031264 12.026968 12.331299 11.727436 10.763826 40 H 9.856143 10.565042 10.384203 9.518844 8.775198 41 H 7.454321 8.250893 8.166828 7.307635 6.443743 42 H 4.061335 5.011804 5.103530 4.177753 2.932276 43 H 4.392451 5.618052 6.104441 5.448474 4.159938 21 22 23 24 25 21 C 0.000000 22 C 1.382826 0.000000 23 C 3.793036 2.425034 0.000000 24 C 3.527406 2.222022 1.393115 0.000000 25 C 4.798575 3.597958 2.544308 1.468283 0.000000 26 C 6.015042 4.722031 3.012384 2.501616 1.397126 27 C 7.207962 5.974591 4.393093 3.767489 2.414540 28 C 7.398565 6.315926 5.202678 4.255386 2.787317 29 C 6.453387 5.531617 4.953050 3.747518 2.414461 30 C 5.091458 4.150598 3.779916 2.472142 1.397675 31 C 8.775956 7.728012 6.605693 5.683514 4.215462 32 H 6.484191 7.728417 9.833361 9.944572 11.271559 33 H 4.653199 5.332320 6.744769 7.321318 8.770743 34 H 3.867007 4.577251 6.213300 6.551024 7.915361 35 H 5.998910 7.045085 9.116414 8.856010 9.880030 36 H 1.080505 2.085884 4.455175 3.865677 4.915635 37 H 4.835817 3.483720 1.076972 2.223989 2.929048 38 H 6.196762 4.835501 2.706501 2.735155 2.157721 39 H 8.141763 6.862365 5.047390 4.641311 3.394985 40 H 6.931032 6.170199 5.894854 4.613006 3.395210 41 H 4.456865 3.756221 4.048090 2.657633 2.139977 42 H 2.695353 3.896861 6.108445 5.917587 7.108335 43 H 2.832606 3.576378 5.317495 5.502844 6.823001 26 27 28 29 30 26 C 0.000000 27 C 1.382035 0.000000 28 C 2.404001 1.397495 0.000000 29 C 2.783004 2.421319 1.397700 0.000000 30 C 2.410499 2.783389 2.404165 1.381727 0.000000 31 C 3.708796 2.445702 1.428146 2.448107 3.710288 32 H 12.435382 13.669021 13.850524 12.821035 11.501503 33 H 9.645805 10.994509 11.532416 10.818024 9.445474 34 H 8.921882 10.197378 10.571086 9.743370 8.401934 35 H 11.125232 12.142545 12.049068 10.913960 9.776237 36 H 6.239672 7.306166 7.292231 6.200657 4.906399 37 H 2.878592 4.208542 5.252179 5.286937 4.299238 38 H 1.080668 2.125146 3.377189 3.863581 3.396197 39 H 2.141969 1.080049 2.149792 3.398608 3.863415 40 H 3.863159 3.398522 2.149807 1.080178 2.141855 41 H 3.384334 3.863093 3.387746 2.141899 1.079801 42 H 8.305817 9.452749 9.564156 8.548781 7.265888 43 H 7.825864 9.078108 9.441938 8.634226 7.309175 31 32 33 34 35 31 C 0.000000 32 H 15.201165 0.000000 33 H 12.951883 4.152184 0.000000 34 H 11.955250 4.964253 3.560727 0.000000 35 H 13.251096 5.579642 7.024144 4.254083 0.000000 36 H 8.606782 6.629522 5.416629 4.505782 5.822569 37 H 6.582870 10.696237 7.375468 6.956323 10.033572 38 H 4.568866 12.464628 9.388442 8.837364 11.406361 39 H 2.663615 14.570585 11.724462 11.010629 13.108386 40 H 2.667043 13.135317 11.430806 10.256638 11.029511 41 H 4.586999 10.725041 8.990052 7.847399 8.914869 42 H 10.885325 4.574227 3.829846 4.517606 6.137535 43 H 10.816962 5.148439 2.784121 4.424753 7.181986 36 37 38 39 40 36 H 0.000000 37 H 5.529373 0.000000 38 H 6.592586 2.209891 0.000000 39 H 8.304800 4.652898 2.449317 0.000000 40 H 6.521685 6.307825 4.943704 4.288407 0.000000 41 H 4.095530 4.776707 4.284276 4.943136 2.476075 42 H 2.678932 7.081436 8.471524 10.381584 8.886877 43 H 3.385866 6.143138 7.773459 9.895075 9.165680 41 42 43 41 H 0.000000 42 H 6.528429 0.000000 43 H 6.793424 1.780319 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3366378 0.0584630 0.0557307 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.4822273466 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.4469813671 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-47478.chk" B after Tr= 0.000040 -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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3179. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2671 235. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3179. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3165 986. Error on total polarization charges = 0.00602 SCF Done: E(RPW6B95D3) = -1756.79213802 A.U. after 5 cycles NFock= 5 Conv=0.46D-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 -0.000000563 -0.000000069 -0.000000178 2 9 -0.000000986 0.000001130 0.000000390 3 9 0.000000459 -0.000000123 0.000000028 4 8 -0.000000821 -0.000000049 -0.000000220 5 1 -0.000000920 0.000000226 -0.000000080 6 7 -0.000001327 -0.000000478 -0.000000532 7 7 -0.000000523 -0.000000541 -0.000000394 8 7 -0.000000688 -0.000000565 -0.000000445 9 7 0.000000353 -0.000000041 0.000000042 10 7 0.000002026 0.000000128 0.000000501 11 6 -0.000000935 -0.000000485 -0.000000452 12 6 -0.000001193 -0.000000528 -0.000000538 13 6 -0.000000381 -0.000000600 -0.000000404 14 6 -0.000000380 -0.000000174 -0.000000141 15 6 -0.000000331 0.000000235 0.000000017 16 6 -0.000000698 0.000000521 0.000000135 17 6 -0.000000621 0.000000843 0.000000304 18 6 -0.000000172 0.000000826 0.000000407 19 6 0.000000157 0.000000471 0.000000292 20 6 0.000000095 0.000000191 0.000000117 21 6 0.000000010 -0.000000141 -0.000000063 22 6 -0.000000028 -0.000000075 -0.000000070 23 6 -0.000000265 -0.000000057 -0.000000058 24 6 0.000000227 -0.000000029 0.000000019 25 6 0.000000626 0.000000004 0.000000143 26 6 0.000000509 -0.000000010 0.000000127 27 6 0.000000890 0.000000054 0.000000204 28 6 0.000001342 0.000000076 0.000000345 29 6 0.000001432 0.000000053 0.000000369 30 6 0.000001082 0.000000060 0.000000258 31 6 0.000001726 0.000000091 0.000000390 32 1 -0.000000911 -0.000000445 -0.000000434 33 1 -0.000001396 -0.000000550 -0.000000585 34 1 -0.000001035 0.000000534 0.000000056 35 1 -0.000000129 0.000001097 0.000000558 36 1 0.000000370 -0.000000140 0.000000005 37 1 -0.000000427 -0.000000035 -0.000000092 38 1 0.000000170 -0.000000054 0.000000005 39 1 0.000000808 0.000000015 0.000000179 40 1 0.000001806 0.000000109 0.000000442 41 1 0.000001152 0.000000050 0.000000265 42 1 -0.000000021 -0.000000697 -0.000000372 43 1 -0.000000487 -0.000000826 -0.000000543 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002026 RMS 0.000000593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000041 RMS 0.000000011 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= 1.27D-11 DEPred=-4.19D-12 R=-3.04D+00 Trust test=-3.04D+00 RLast= 9.28D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 ITU= 0 -1 1 0 Eigenvalues --- 0.00091 0.00352 0.00555 0.00669 0.01096 Eigenvalues --- 0.01191 0.01469 0.01531 0.01617 0.01840 Eigenvalues --- 0.01849 0.01880 0.01964 0.02086 0.02120 Eigenvalues --- 0.02123 0.02142 0.02182 0.02188 0.02218 Eigenvalues --- 0.02226 0.02232 0.02254 0.02259 0.02271 Eigenvalues --- 0.02306 0.02365 0.02428 0.02508 0.02529 Eigenvalues --- 0.02600 0.03419 0.04304 0.05302 0.05439 Eigenvalues --- 0.05608 0.06225 0.06382 0.07192 0.07480 Eigenvalues --- 0.08120 0.08152 0.09307 0.12724 0.13094 Eigenvalues --- 0.15481 0.15726 0.15840 0.15918 0.15980 Eigenvalues --- 0.16001 0.16004 0.16012 0.16037 0.16122 Eigenvalues --- 0.16214 0.16564 0.19821 0.21632 0.22058 Eigenvalues --- 0.22861 0.23064 0.23309 0.23527 0.23682 Eigenvalues --- 0.23926 0.24315 0.24790 0.24912 0.24930 Eigenvalues --- 0.25137 0.25769 0.25865 0.26251 0.26575 Eigenvalues --- 0.27575 0.31028 0.32864 0.34225 0.34696 Eigenvalues --- 0.34914 0.35411 0.35515 0.35799 0.35862 Eigenvalues --- 0.35884 0.35936 0.35978 0.36061 0.36265 Eigenvalues --- 0.36434 0.36518 0.37048 0.38591 0.39833 Eigenvalues --- 0.40559 0.41176 0.41738 0.42362 0.43000 Eigenvalues --- 0.43825 0.44806 0.45059 0.46134 0.46267 Eigenvalues --- 0.46821 0.47260 0.47505 0.47630 0.49543 Eigenvalues --- 0.49817 0.51377 0.52325 0.52673 0.53722 Eigenvalues --- 0.53911 0.54477 0.54571 0.55998 0.57039 Eigenvalues --- 0.60954 0.67541 1.28708 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 64 63 62 61 60 59 58 57 56 55 RFO step: Lambda=-2.29570957D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.10209547D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002223 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34424 0.00000 0.00000 0.00000 0.00000 3.34424 R2 3.19374 0.00000 0.00000 0.00000 0.00000 3.19374 R3 2.53761 -0.00000 0.00000 -0.00000 -0.00000 2.53761 R4 2.57882 0.00000 0.00000 0.00000 0.00000 2.57882 R5 1.82276 0.00000 0.00000 0.00000 0.00000 1.82276 R6 2.66387 -0.00000 0.00000 -0.00000 -0.00000 2.66387 R7 2.56532 0.00000 0.00000 -0.00000 -0.00000 2.56532 R8 2.48643 -0.00000 0.00000 -0.00000 -0.00000 2.48643 R9 2.55376 -0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48837 -0.00000 0.00000 0.00000 0.00000 2.48837 R11 2.54294 0.00000 0.00000 0.00000 0.00000 2.54294 R12 2.71707 -0.00000 0.00000 -0.00000 -0.00000 2.71707 R13 2.52435 0.00000 0.00000 0.00000 0.00000 2.52435 R14 2.53347 0.00000 0.00000 -0.00000 -0.00000 2.53347 R15 2.18966 -0.00000 0.00000 -0.00000 -0.00000 2.18966 R16 2.03527 0.00000 0.00000 0.00000 0.00000 2.03527 R17 2.03345 0.00000 0.00000 0.00000 0.00000 2.03345 R18 2.91675 -0.00000 0.00000 0.00000 0.00000 2.91675 R19 2.04768 -0.00000 0.00000 0.00000 0.00000 2.04768 R20 2.05702 0.00000 0.00000 0.00000 0.00000 2.05702 R21 2.95420 0.00000 0.00000 0.00000 0.00000 2.95420 R22 2.77511 -0.00000 0.00000 -0.00000 -0.00000 2.77511 R23 2.63483 -0.00000 0.00000 -0.00000 -0.00000 2.63483 R24 2.62753 -0.00000 0.00000 -0.00000 -0.00000 2.62753 R25 2.61390 -0.00000 0.00000 0.00000 0.00000 2.61390 R26 2.03921 -0.00000 0.00000 -0.00000 -0.00000 2.03921 R27 2.63618 -0.00000 0.00000 -0.00000 -0.00000 2.63618 R28 2.59433 -0.00000 0.00000 -0.00000 -0.00000 2.59433 R29 2.04946 -0.00000 0.00000 -0.00000 -0.00000 2.04946 R30 2.57046 -0.00000 0.00000 0.00000 0.00000 2.57046 R31 2.61316 -0.00000 0.00000 -0.00000 -0.00000 2.61316 R32 2.04186 -0.00000 0.00000 -0.00000 -0.00000 2.04186 R33 2.63261 0.00000 0.00000 -0.00000 -0.00000 2.63261 R34 2.03518 0.00000 0.00000 0.00000 0.00000 2.03518 R35 2.77465 0.00000 0.00000 -0.00000 -0.00000 2.77465 R36 2.64018 0.00000 0.00000 -0.00000 -0.00000 2.64018 R37 2.64122 0.00000 0.00000 -0.00000 -0.00000 2.64122 R38 2.61167 0.00000 0.00000 0.00000 0.00000 2.61167 R39 2.04217 0.00000 0.00000 0.00000 0.00000 2.04217 R40 2.64088 -0.00000 0.00000 -0.00000 -0.00000 2.64088 R41 2.04100 -0.00000 0.00000 0.00000 0.00000 2.04100 R42 2.64127 -0.00000 0.00000 -0.00000 -0.00000 2.64127 R43 2.69881 -0.00000 0.00000 -0.00000 -0.00000 2.69881 R44 2.61109 0.00000 0.00000 0.00000 0.00000 2.61109 R45 2.04124 -0.00000 0.00000 0.00000 0.00000 2.04124 R46 2.04053 0.00000 0.00000 0.00000 0.00000 2.04053 A1 1.55286 0.00000 0.00000 0.00000 0.00000 1.55286 A2 1.89948 -0.00000 0.00000 -0.00000 -0.00000 1.89948 A3 1.78828 0.00000 0.00000 0.00000 0.00000 1.78828 A4 1.78391 -0.00000 0.00000 -0.00000 -0.00000 1.78391 A5 1.91521 0.00000 0.00000 -0.00000 -0.00000 1.91521 A6 2.10281 0.00000 0.00000 -0.00000 -0.00000 2.10281 A7 2.25650 -0.00000 0.00000 -0.00000 -0.00000 2.25650 A8 1.95894 0.00000 0.00000 -0.00000 -0.00000 1.95894 A9 2.01197 0.00000 0.00000 0.00000 0.00000 2.01197 A10 2.15007 0.00000 0.00000 0.00000 0.00000 2.15007 A11 2.12112 -0.00000 0.00000 -0.00000 -0.00000 2.12112 A12 1.92524 -0.00000 0.00000 -0.00000 -0.00000 1.92524 A13 2.21875 -0.00000 0.00000 -0.00000 -0.00000 2.21875 A14 2.13919 0.00000 0.00000 0.00000 0.00000 2.13919 A15 1.93450 -0.00000 0.00000 0.00000 0.00000 1.93450 A16 1.87756 0.00000 0.00000 0.00000 0.00000 1.87756 A17 1.91910 -0.00000 0.00000 -0.00000 -0.00000 1.91910 A18 1.92570 0.00000 0.00000 -0.00000 -0.00000 1.92570 A19 1.88581 -0.00000 0.00000 0.00000 0.00000 1.88581 A20 1.92151 -0.00000 0.00000 0.00000 0.00000 1.92151 A21 1.83263 -0.00000 0.00000 0.00000 0.00000 1.83263 A22 1.94308 0.00000 0.00000 -0.00000 -0.00000 1.94308 A23 1.95931 0.00000 0.00000 -0.00000 -0.00000 1.95931 A24 1.91532 0.00000 0.00000 -0.00000 -0.00000 1.91532 A25 1.97051 0.00000 0.00000 -0.00000 -0.00000 1.97051 A26 1.84494 -0.00000 0.00000 0.00000 0.00000 1.84494 A27 2.09276 0.00000 0.00000 -0.00000 -0.00000 2.09276 A28 2.11351 0.00000 0.00000 0.00000 0.00000 2.11351 A29 2.07288 -0.00000 0.00000 0.00000 0.00000 2.07288 A30 2.07531 -0.00000 0.00000 0.00000 0.00000 2.07531 A31 2.13493 0.00000 0.00000 -0.00000 -0.00000 2.13493 A32 2.07045 -0.00000 0.00000 0.00000 0.00000 2.07045 A33 2.06678 0.00000 0.00000 0.00000 0.00000 2.06678 A34 2.08972 -0.00000 0.00000 -0.00000 -0.00000 2.08972 A35 2.12474 0.00000 0.00000 0.00000 0.00000 2.12474 A36 2.05626 -0.00000 0.00000 -0.00000 -0.00000 2.05626 A37 2.07205 0.00000 0.00000 0.00000 0.00000 2.07205 A38 2.15264 0.00000 0.00000 -0.00000 -0.00000 2.15264 A39 2.11738 0.00000 0.00000 0.00000 0.00000 2.11738 A40 2.05698 0.00000 0.00000 0.00000 0.00000 2.05698 A41 2.11133 -0.00000 0.00000 0.00000 0.00000 2.11133 A42 2.11337 -0.00000 0.00000 -0.00000 -0.00000 2.11337 A43 2.22921 0.00000 0.00000 0.00000 0.00000 2.22921 A44 2.04357 -0.00000 0.00000 -0.00000 -0.00000 2.04357 A45 2.01020 -0.00000 0.00000 -0.00000 -0.00000 2.01020 A46 1.96628 -0.00000 0.00000 0.00000 0.00000 1.96628 A47 2.19193 0.00000 0.00000 0.00000 0.00000 2.19193 A48 2.12377 0.00000 0.00000 -0.00000 -0.00000 2.12377 A49 1.94758 -0.00000 0.00000 -0.00000 -0.00000 1.94758 A50 2.10236 0.00000 0.00000 0.00000 0.00000 2.10236 A51 2.23321 0.00000 0.00000 -0.00000 -0.00000 2.23321 A52 1.99908 0.00000 0.00000 0.00000 0.00000 1.99908 A53 2.09328 0.00000 0.00000 0.00000 0.00000 2.09328 A54 2.19076 -0.00000 0.00000 -0.00000 -0.00000 2.19076 A55 2.12246 0.00000 0.00000 -0.00000 -0.00000 2.12246 A56 2.08037 0.00000 0.00000 0.00000 0.00000 2.08037 A57 2.08036 -0.00000 0.00000 0.00000 0.00000 2.08036 A58 2.10554 -0.00000 0.00000 -0.00000 -0.00000 2.10554 A59 2.10442 -0.00000 0.00000 -0.00000 -0.00000 2.10442 A60 2.07321 0.00000 0.00000 0.00000 0.00000 2.07321 A61 2.08986 0.00000 0.00000 -0.00000 -0.00000 2.08986 A62 2.10170 -0.00000 0.00000 0.00000 0.00000 2.10170 A63 2.09162 -0.00000 0.00000 -0.00000 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0.00000 0.00822 D27 -3.08352 0.00000 0.00000 0.00000 0.00000 -3.08352 D28 -0.01022 -0.00000 0.00000 -0.00000 -0.00000 -0.01022 D29 -3.14069 -0.00000 0.00000 0.00000 0.00000 -3.14069 D30 1.21083 -0.00000 0.00000 -0.00000 -0.00000 1.21083 D31 -0.87924 -0.00000 0.00000 -0.00000 -0.00000 -0.87924 D32 -2.93236 -0.00000 0.00000 -0.00000 -0.00000 -2.93236 D33 -2.99446 0.00000 0.00000 -0.00000 -0.00000 -2.99446 D34 1.19865 0.00000 0.00000 -0.00000 -0.00000 1.19865 D35 -0.85447 -0.00000 0.00000 -0.00000 -0.00000 -0.85447 D36 -0.89297 0.00000 0.00000 -0.00000 -0.00000 -0.89297 D37 -2.98304 0.00000 0.00000 -0.00000 -0.00000 -2.98304 D38 1.24702 0.00000 0.00000 -0.00000 -0.00000 1.24702 D39 -0.07081 0.00000 0.00000 -0.00000 -0.00000 -0.07081 D40 -3.11477 0.00000 0.00000 0.00000 0.00000 -3.11477 D41 1.95042 -0.00000 0.00000 -0.00000 -0.00000 1.95042 D42 -1.09354 -0.00000 0.00000 -0.00000 -0.00000 -1.09354 D43 -2.20289 0.00000 0.00000 -0.00000 -0.00000 -2.20289 D44 1.03634 0.00000 0.00000 -0.00000 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0.00004 0.09299 D82 -3.04879 0.00000 0.00000 0.00004 0.00004 -3.04876 D83 -3.13844 -0.00000 0.00000 0.00000 0.00000 -3.13844 D84 0.01037 0.00000 0.00000 0.00000 0.00000 0.01038 D85 0.00330 -0.00000 0.00000 0.00000 0.00000 0.00331 D86 -3.13107 0.00000 0.00000 0.00000 0.00000 -3.13106 D87 3.13867 -0.00000 0.00000 -0.00000 -0.00000 3.13867 D88 -0.00176 0.00000 0.00000 -0.00000 -0.00000 -0.00176 D89 -0.00307 -0.00000 0.00000 -0.00000 -0.00000 -0.00307 D90 3.13969 0.00000 0.00000 -0.00000 -0.00000 3.13968 D91 -0.00119 0.00000 0.00000 -0.00000 -0.00000 -0.00119 D92 -3.14033 0.00000 0.00000 0.00000 0.00000 -3.14033 D93 3.13331 0.00000 0.00000 -0.00000 -0.00000 3.13330 D94 -0.00583 -0.00000 0.00000 -0.00000 -0.00000 -0.00583 D95 -0.00119 -0.00000 0.00000 -0.00000 -0.00000 -0.00119 D96 3.14154 -0.00000 0.00000 -0.00000 -0.00000 3.14154 D97 3.13796 -0.00000 0.00000 -0.00000 -0.00000 3.13796 D98 -0.00250 -0.00000 0.00000 -0.00000 -0.00000 -0.00250 D99 0.00142 -0.00000 0.00000 0.00000 0.00000 0.00142 D100 -3.14100 -0.00000 0.00000 0.00000 0.00000 -3.14100 D101 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D102 -0.00054 -0.00000 0.00000 -0.00000 -0.00000 -0.00054 D103 0.00073 0.00000 0.00000 0.00000 0.00000 0.00073 D104 3.14114 -0.00000 0.00000 0.00000 0.00000 3.14114 D105 -3.14003 0.00000 0.00000 0.00000 0.00000 -3.14003 D106 0.00038 -0.00000 0.00000 0.00000 0.00000 0.00038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000136 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-2.761115D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230411 5.330083 7.763595 2 9 0 -0.203577 7.355447 1.467812 3 9 0 3.054944 10.102379 4.835543 4 8 0 2.795735 5.892481 5.092399 5 1 0 1.848574 5.713666 5.056487 6 7 0 4.825371 6.250004 1.486284 7 7 0 4.794783 8.246437 2.543005 8 7 0 4.713261 7.233233 3.433531 9 7 0 1.924306 7.702738 8.770838 10 7 0 -0.168173 9.200033 15.905344 11 6 0 4.864259 7.603931 1.395710 12 6 0 4.719663 6.055145 2.783238 13 6 0 4.478085 7.503261 4.826040 14 6 0 2.992689 7.285279 5.184377 15 6 0 2.086296 8.055944 4.170264 16 6 0 1.291248 7.347102 3.270547 17 6 0 0.557319 8.048046 2.330699 18 6 0 0.529612 9.442656 2.312418 19 6 0 1.357730 10.111263 3.179559 20 6 0 2.141009 9.441476 4.067297 21 6 0 2.641611 7.810410 6.510102 22 6 0 2.259313 7.094468 7.629692 23 6 0 1.765540 5.490817 9.380486 24 6 0 1.654977 6.829082 9.751420 25 6 0 1.266451 7.316553 11.080809 26 6 0 1.070496 6.442320 12.152852 27 6 0 0.701274 6.922708 13.394997 28 6 0 0.523253 8.296110 13.582260 29 6 0 0.719678 9.179043 12.516703 30 6 0 1.088472 8.688655 11.278688 31 6 0 0.141667 8.795876 14.864535 32 1 0 4.952246 8.129947 0.460011 33 1 0 4.647772 5.110987 3.294408 34 1 0 1.281006 6.268631 3.235133 35 1 0 -0.185306 9.941280 1.667078 36 1 0 2.660967 8.883475 6.635187 37 1 0 1.585614 4.618595 9.986063 38 1 0 1.211477 5.378272 12.027277 39 1 0 0.551873 6.243781 14.221582 40 1 0 0.581566 10.239925 12.665825 41 1 0 1.242789 9.360570 10.447612 42 1 0 4.763428 8.531811 5.012637 43 1 0 5.075295 6.832083 5.440657 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.047218 0.000000 3 F 5.659342 5.431870 0.000000 4 O 2.787682 4.926842 4.225684 0.000000 5 H 2.760683 4.448074 4.556858 0.964561 0.000000 6 N 6.854540 5.149045 5.403031 4.153470 4.679245 7 N 6.506588 5.189751 3.424513 4.004587 4.627383 8 N 5.341908 5.296630 3.598284 2.868164 3.626225 9 N 2.595714 7.614637 4.745858 4.191340 4.214089 10 N 9.328332 14.554933 11.564740 11.689500 11.572368 11 C 7.256549 5.074437 4.620423 4.568738 5.105756 12 C 5.614806 5.259223 4.833565 3.010015 3.677965 13 C 4.289984 5.763463 2.963247 2.344325 3.189057 14 C 3.325090 4.902439 2.839298 1.409658 1.948159 15 C 4.512551 3.610743 2.359825 2.456462 2.515585 16 C 5.013768 2.341886 3.626484 2.774625 2.483607 17 C 6.301026 1.342844 4.090558 4.157398 3.814000 18 C 7.037138 2.367988 3.630247 5.046518 4.814036 19 C 6.680916 3.600317 2.371265 4.850251 4.806522 20 C 5.529391 4.075037 1.364651 3.751648 3.867892 21 C 2.809333 5.807476 2.868469 2.389997 2.671749 22 C 1.769695 6.640987 4.181845 2.858387 2.949018 23 C 1.690052 8.364489 6.601937 4.428355 4.330534 24 C 2.555302 8.505848 6.069615 4.887230 4.829495 25 C 3.984870 9.724824 7.068443 6.342534 6.261036 26 C 4.674190 10.799405 8.418853 7.288949 7.175984 27 C 6.048752 11.969284 9.429439 8.624457 8.503459 28 C 6.750449 12.172633 9.283164 9.111495 9.006348 29 C 6.299908 11.236365 8.081228 8.380441 8.302895 30 C 4.993987 9.984995 6.883295 7.000250 6.938595 31 C 8.172999 13.478361 10.524962 10.534155 10.421677 32 H 8.281906 5.310182 5.160961 5.578155 6.049693 33 H 5.085791 5.648863 5.461336 2.696952 3.362092 34 H 4.721145 2.551192 4.517277 2.425969 1.986819 35 H 8.016629 2.593563 4.534792 6.083765 5.787701 36 H 3.753036 6.102643 2.208996 3.368145 3.633176 37 H 2.421021 9.124263 7.665421 5.199532 5.056585 38 H 4.384009 10.835769 8.799807 7.132097 7.007874 39 H 6.734829 12.824397 10.452363 9.407460 9.271538 40 H 7.131416 11.590175 8.212785 9.008862 8.943957 41 H 4.942082 9.313931 5.943864 6.566399 6.536904 42 H 4.922906 6.214560 2.327437 3.293059 4.054656 43 H 3.968049 6.627511 3.891377 2.490086 3.436593 6 7 8 9 10 6 N 0.000000 7 N 2.259058 0.000000 8 N 2.184281 1.351394 0.000000 9 N 7.974419 6.879038 6.040327 0.000000 10 N 15.541797 14.286090 13.536720 7.584295 0.000000 11 C 1.357510 1.316787 2.076760 7.940126 15.440285 12 C 1.315764 2.205701 1.345666 6.810282 14.351687 13 C 3.584025 2.421747 1.437812 4.703510 12.133330 14 C 4.255163 3.338894 2.455308 3.765424 11.340038 15 C 4.238832 3.165464 2.849661 4.616956 12.004319 16 C 4.108193 3.689564 3.427784 5.548012 12.853067 17 C 4.707681 4.247416 4.376302 6.592669 13.642742 18 C 5.415632 4.435741 4.862239 6.832545 13.612986 19 C 5.459033 3.961832 4.427996 6.114279 12.849292 20 C 4.904379 3.285439 3.448837 5.019309 12.063580 21 C 5.695825 4.534769 3.753685 2.374247 9.904368 22 C 6.711128 5.799140 4.863011 1.335828 8.877641 23 C 8.500433 7.970001 6.862313 2.299885 7.750567 24 C 8.871257 7.989275 7.030800 1.340654 6.842227 25 C 10.288749 9.284821 8.388581 2.432668 5.374177 26 C 11.309808 10.462998 9.482713 3.708863 4.818763 27 C 12.620545 11.673680 10.743522 4.846349 3.499141 28 C 13.000285 11.836959 11.030982 5.046268 2.586864 29 C 12.128732 10.814384 10.111325 4.202631 3.503085 30 C 10.761162 9.499708 8.763779 2.821340 4.821474 31 C 14.401255 13.182317 12.410043 6.442507 1.158718 32 H 2.145581 2.092183 3.114969 8.855551 16.307118 33 H 2.144345 3.227579 2.127810 6.642721 14.104940 34 H 3.952384 4.091136 3.570742 5.754523 13.085392 35 H 6.226162 5.333013 5.869398 7.741120 14.257557 36 H 6.175032 4.658857 4.145577 2.549081 9.697425 37 H 9.241417 8.880266 7.717136 3.332180 7.687862 38 H 11.177329 10.536502 9.463395 4.063947 5.616822 39 H 13.433192 12.585789 11.605094 5.807128 3.477492 40 H 12.606011 11.144357 10.552078 4.838511 3.483958 41 H 10.139819 8.737321 8.109690 2.454474 5.639452 42 H 4.200672 2.486263 2.045090 4.782473 11.975737 43 H 4.004790 3.236583 2.078591 4.666570 11.941977 11 12 13 14 15 11 C 0.000000 12 C 2.084437 0.000000 13 C 3.453467 2.515639 0.000000 14 C 4.237725 3.203301 1.543477 0.000000 15 C 3.952157 3.586315 2.540896 1.563297 0.000000 16 C 4.043190 3.696032 3.549630 2.561537 1.394291 17 C 4.429580 4.636977 4.679308 3.828358 2.392036 18 C 4.796919 5.408644 5.066556 4.355362 2.792459 19 C 4.665252 5.283158 4.387390 3.831263 2.395129 20 C 4.234389 4.445842 3.129584 2.573405 1.390430 21 C 5.580305 4.613976 2.510585 1.468524 2.417334 22 C 6.775531 5.533682 3.598683 2.560042 3.594720 23 C 8.821789 7.250448 5.670168 4.725814 5.816285 24 C 8.984307 7.651591 5.716976 4.780739 5.730665 25 C 10.335761 9.075545 7.033603 6.144004 6.998177 26 C 11.465518 10.062604 8.149812 7.277709 8.207152 27 C 12.719174 11.380226 9.382343 8.532075 9.396712 28 C 12.955132 11.800452 9.640575 8.811602 9.543923 29 C 11.972260 10.977202 8.722394 7.906701 8.531825 30 C 10.635152 9.606956 7.384531 6.537288 7.205947 31 C 14.322460 13.207097 11.011210 10.203709 10.894793 32 H 1.077018 3.123504 4.436190 5.183914 4.688830 33 H 3.141129 1.076057 2.845640 3.322474 4.000132 34 H 4.243372 3.474787 3.778440 2.786214 2.171969 35 H 5.570902 6.356617 6.137605 5.433727 3.870479 36 H 5.826135 5.203383 2.912030 2.183832 2.662875 37 H 9.667260 7.985402 6.581301 5.669855 6.774184 38 H 11.459782 9.910489 8.188047 7.323569 8.346729 39 H 13.599621 12.175458 10.260489 9.418778 10.327990 40 H 12.341208 11.502251 9.172481 8.397352 8.899919 41 H 9.906451 9.041965 6.746763 5.922046 6.466735 42 H 3.735410 3.332568 1.083584 2.172291 2.846590 43 H 4.123334 2.791413 1.088527 2.146697 3.470712 16 17 18 19 20 16 C 0.000000 17 C 1.383217 0.000000 18 C 2.426819 1.395005 0.000000 19 C 2.766457 2.370251 1.372861 0.000000 20 C 2.396520 2.732306 2.382478 1.360228 0.000000 21 C 3.540176 4.676340 4.974466 4.246739 2.979643 22 C 4.472484 5.646718 6.064590 5.451384 4.267681 23 C 6.403288 7.595967 8.191589 7.743793 6.631641 24 C 6.511708 7.599857 7.964669 7.351899 6.274558 25 C 7.810360 8.809221 9.052509 8.381437 7.380345 26 C 8.930997 9.965762 10.301879 9.698641 8.690060 27 C 10.150500 11.122311 11.366756 10.721613 9.768470 28 C 10.383730 11.254347 11.328016 10.592796 9.719234 29 C 9.443203 10.249888 10.209459 9.405233 8.572135 30 C 8.122265 8.986602 9.015256 8.227527 7.326577 31 C 11.740572 12.563004 12.574755 11.821494 10.999750 32 H 4.681332 4.777193 4.971349 4.923627 4.757697 33 H 4.033242 5.127072 6.056972 5.986680 5.063039 34 H 1.079101 2.123215 3.389754 3.843800 3.391025 35 H 3.388375 2.139210 1.084526 2.167361 3.379733 36 H 3.944284 4.863322 4.851978 3.891947 2.678764 37 H 7.254623 8.451221 9.125324 8.749276 7.655092 38 H 8.975687 10.078653 10.552850 10.035174 8.985262 39 H 11.031280 12.026991 12.331321 11.727451 10.763833 40 H 9.856131 10.565025 10.384189 9.518836 8.775196 41 H 7.454305 8.250871 8.166807 7.307623 6.443738 42 H 4.061335 5.011803 5.103530 4.177753 2.932275 43 H 4.392451 5.618052 6.104441 5.448474 4.159938 21 22 23 24 25 21 C 0.000000 22 C 1.382826 0.000000 23 C 3.793036 2.425034 0.000000 24 C 3.527406 2.222022 1.393115 0.000000 25 C 4.798575 3.597958 2.544307 1.468283 0.000000 26 C 6.015040 4.722030 3.012384 2.501616 1.397126 27 C 7.207961 5.974590 4.393093 3.767488 2.414540 28 C 7.398565 6.315926 5.202677 4.255386 2.787317 29 C 6.453390 5.531619 4.953049 3.747518 2.414461 30 C 5.091460 4.150599 3.779915 2.472142 1.397675 31 C 8.775957 7.728012 6.605692 5.683514 4.215462 32 H 6.484192 7.728417 9.833361 9.944572 11.271559 33 H 4.653199 5.332319 6.744767 7.321317 8.770741 34 H 3.867008 4.577253 6.213303 6.551027 7.915364 35 H 5.998912 7.045088 9.116418 8.856015 9.880036 36 H 1.080505 2.085884 4.455175 3.865676 4.915636 37 H 4.835817 3.483720 1.076972 2.223988 2.929046 38 H 6.196757 4.835498 2.706502 2.735154 2.157721 39 H 8.141760 6.862364 5.047390 4.641311 3.394984 40 H 6.931036 6.170201 5.894852 4.613006 3.395210 41 H 4.456870 3.756224 4.048088 2.657633 2.139977 42 H 2.695353 3.896860 6.108443 5.917585 7.108333 43 H 2.832605 3.576377 5.317492 5.502841 6.822999 26 27 28 29 30 26 C 0.000000 27 C 1.382035 0.000000 28 C 2.404001 1.397495 0.000000 29 C 2.783004 2.421319 1.397700 0.000000 30 C 2.410499 2.783389 2.404165 1.381727 0.000000 31 C 3.708796 2.445702 1.428146 2.448107 3.710288 32 H 12.435378 13.669018 13.850524 12.821040 11.501508 33 H 9.645797 10.994502 11.532414 10.818028 9.445478 34 H 8.921895 10.197389 10.571088 9.743363 8.401926 35 H 11.125252 12.142564 12.049075 10.913953 9.776227 36 H 6.239669 7.306164 7.292232 6.200661 4.906404 37 H 2.878592 4.208541 5.252177 5.286934 4.299234 38 H 1.080668 2.125146 3.377189 3.863582 3.396197 39 H 2.141969 1.080049 2.149792 3.398608 3.863415 40 H 3.863159 3.398522 2.149807 1.080178 2.141855 41 H 3.384334 3.863093 3.387746 2.141900 1.079801 42 H 8.305805 9.452738 9.564156 8.548791 7.265899 43 H 7.825848 9.078094 9.441936 8.634237 7.309187 31 32 33 34 35 31 C 0.000000 32 H 15.201166 0.000000 33 H 12.951882 4.152184 0.000000 34 H 11.955252 4.964253 3.560726 0.000000 35 H 13.251103 5.579640 7.024143 4.254083 0.000000 36 H 8.606783 6.629522 5.416629 4.505782 5.822570 37 H 6.582867 10.696237 7.375467 6.956325 10.033576 38 H 4.568867 12.464619 9.388428 8.837385 11.406391 39 H 2.663615 14.570578 11.724451 11.010645 13.108413 40 H 2.667043 13.135325 11.430814 10.256625 11.029493 41 H 4.586999 10.725050 8.990062 7.847382 8.914845 42 H 10.885325 4.574227 3.829847 4.517606 6.137534 43 H 10.816961 5.148439 2.784122 4.424753 7.181985 36 37 38 39 40 36 H 0.000000 37 H 5.529373 0.000000 38 H 6.592580 2.209896 0.000000 39 H 8.304797 4.652899 2.449318 0.000000 40 H 6.521692 6.307820 4.943704 4.288407 0.000000 41 H 4.095538 4.776703 4.284276 4.943136 2.476075 42 H 2.678932 7.081436 8.471501 10.381568 8.886895 43 H 3.385866 6.143136 7.773430 9.895054 9.165699 41 42 43 41 H 0.000000 42 H 6.528453 0.000000 43 H 6.793449 1.780319 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3366379 0.0584630 0.0557306 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.4821712814 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.4469253014 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-47478.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= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 25. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 887 526. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3195. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 2570 1760. Error on total polarization charges = 0.00602 SCF Done: E(RPW6B95D3) = -1756.79213802 A.U. after 5 cycles NFock= 5 Conv=0.38D-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 -0.000000577 -0.000000086 -0.000000153 2 9 -0.000000987 0.000001114 0.000000381 3 9 0.000000472 -0.000000133 0.000000044 4 8 -0.000000871 -0.000000089 -0.000000216 5 1 -0.000000890 0.000000219 -0.000000072 6 7 -0.000001352 -0.000000474 -0.000000541 7 7 -0.000000538 -0.000000545 -0.000000404 8 7 -0.000000697 -0.000000566 -0.000000456 9 7 0.000000345 -0.000000044 0.000000033 10 7 0.000002024 0.000000131 0.000000502 11 6 -0.000000904 -0.000000476 -0.000000458 12 6 -0.000001172 -0.000000538 -0.000000532 13 6 -0.000000394 -0.000000590 -0.000000393 14 6 -0.000000351 -0.000000116 -0.000000186 15 6 -0.000000307 0.000000158 0.000000079 16 6 -0.000000679 0.000000528 0.000000135 17 6 -0.000000626 0.000000813 0.000000297 18 6 -0.000000190 0.000000840 0.000000404 19 6 0.000000158 0.000000544 0.000000286 20 6 0.000000091 0.000000183 0.000000119 21 6 -0.000000007 -0.000000106 -0.000000090 22 6 -0.000000059 -0.000000089 -0.000000008 23 6 -0.000000235 -0.000000035 -0.000000083 24 6 0.000000248 -0.000000051 0.000000037 25 6 0.000000605 -0.000000003 0.000000132 26 6 0.000000520 -0.000000022 0.000000093 27 6 0.000000869 -0.000000005 0.000000194 28 6 0.000001345 0.000000070 0.000000329 29 6 0.000001464 0.000000098 0.000000339 30 6 0.000001094 0.000000047 0.000000247 31 6 0.000001716 0.000000108 0.000000442 32 1 -0.000000915 -0.000000448 -0.000000430 33 1 -0.000001390 -0.000000537 -0.000000586 34 1 -0.000001040 0.000000530 0.000000059 35 1 -0.000000134 0.000001095 0.000000562 36 1 0.000000366 -0.000000136 0.000000005 37 1 -0.000000419 -0.000000012 -0.000000118 38 1 0.000000147 -0.000000033 0.000000013 39 1 0.000000798 0.000000013 0.000000178 40 1 0.000001815 0.000000116 0.000000447 41 1 0.000001165 0.000000052 0.000000282 42 1 -0.000000017 -0.000000703 -0.000000375 43 1 -0.000000488 -0.000000822 -0.000000537 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002024 RMS 0.000000593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000059 RMS 0.000000013 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= -6.05D-11 DEPred=-2.76D-12 R= 2.19D+01 Trust test= 2.19D+01 RLast= 7.44D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 ITU= 1 0 -1 1 0 Eigenvalues --- 0.00084 0.00367 0.00552 0.00672 0.01099 Eigenvalues --- 0.01194 0.01470 0.01529 0.01617 0.01840 Eigenvalues --- 0.01844 0.01880 0.01964 0.02086 0.02120 Eigenvalues --- 0.02123 0.02129 0.02182 0.02188 0.02217 Eigenvalues --- 0.02227 0.02232 0.02254 0.02259 0.02269 Eigenvalues --- 0.02306 0.02366 0.02428 0.02508 0.02529 Eigenvalues --- 0.02599 0.03419 0.04304 0.05311 0.05440 Eigenvalues --- 0.05608 0.06237 0.06384 0.07208 0.07486 Eigenvalues --- 0.08121 0.08154 0.09309 0.12723 0.13095 Eigenvalues --- 0.15482 0.15731 0.15844 0.15917 0.15980 Eigenvalues --- 0.16001 0.16004 0.16012 0.16038 0.16123 Eigenvalues --- 0.16216 0.16560 0.19823 0.21658 0.22058 Eigenvalues --- 0.22865 0.23065 0.23306 0.23522 0.23678 Eigenvalues --- 0.23926 0.24312 0.24791 0.24913 0.24931 Eigenvalues --- 0.25137 0.25772 0.25865 0.26252 0.26569 Eigenvalues --- 0.27577 0.31060 0.32863 0.34221 0.34693 Eigenvalues --- 0.34913 0.35412 0.35516 0.35799 0.35863 Eigenvalues --- 0.35884 0.35937 0.35978 0.36061 0.36265 Eigenvalues --- 0.36435 0.36521 0.37045 0.38606 0.39815 Eigenvalues --- 0.40574 0.41170 0.41737 0.42359 0.43000 Eigenvalues --- 0.43820 0.44803 0.45062 0.46135 0.46271 Eigenvalues --- 0.46814 0.47259 0.47509 0.47630 0.49535 Eigenvalues --- 0.49819 0.51377 0.52325 0.52672 0.53737 Eigenvalues --- 0.53908 0.54478 0.54572 0.55996 0.57041 Eigenvalues --- 0.60956 0.67509 1.28708 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 65 64 63 62 61 60 59 58 57 56 RFO step: Lambda=-4.48616101D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.39427645D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003514 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34424 -0.00000 0.00000 -0.00000 -0.00000 3.34424 R2 3.19374 -0.00000 0.00000 -0.00000 -0.00000 3.19374 R3 2.53761 0.00000 0.00000 0.00000 0.00000 2.53761 R4 2.57882 0.00000 0.00000 0.00000 0.00000 2.57882 R5 1.82276 -0.00000 0.00000 -0.00000 -0.00000 1.82276 R6 2.66387 0.00000 0.00000 0.00000 0.00000 2.66387 R7 2.56532 0.00000 0.00000 0.00000 0.00000 2.56532 R8 2.48643 0.00000 0.00000 0.00000 0.00000 2.48643 R9 2.55376 0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48837 -0.00000 0.00000 -0.00000 -0.00000 2.48837 R11 2.54294 0.00000 0.00000 -0.00000 -0.00000 2.54294 R12 2.71707 0.00000 0.00000 0.00000 0.00000 2.71707 R13 2.52435 -0.00000 0.00000 -0.00000 -0.00000 2.52435 R14 2.53347 -0.00000 0.00000 0.00000 0.00000 2.53347 R15 2.18966 0.00000 0.00000 0.00000 0.00000 2.18966 R16 2.03527 -0.00000 0.00000 -0.00000 -0.00000 2.03527 R17 2.03345 -0.00000 0.00000 -0.00000 -0.00000 2.03345 R18 2.91675 -0.00000 0.00000 -0.00000 -0.00000 2.91675 R19 2.04768 -0.00000 0.00000 -0.00000 -0.00000 2.04768 R20 2.05702 0.00000 0.00000 -0.00000 -0.00000 2.05702 R21 2.95420 -0.00000 0.00000 -0.00000 -0.00000 2.95420 R22 2.77511 -0.00000 0.00000 0.00000 0.00000 2.77511 R23 2.63483 -0.00000 0.00000 0.00000 0.00000 2.63483 R24 2.62753 0.00000 0.00000 0.00000 0.00000 2.62753 R25 2.61390 -0.00000 0.00000 -0.00000 -0.00000 2.61390 R26 2.03921 -0.00000 0.00000 0.00000 0.00000 2.03921 R27 2.63618 0.00000 0.00000 0.00000 0.00000 2.63618 R28 2.59433 0.00000 0.00000 0.00000 0.00000 2.59433 R29 2.04946 -0.00000 0.00000 -0.00000 -0.00000 2.04946 R30 2.57046 0.00000 0.00000 0.00000 0.00000 2.57046 R31 2.61316 0.00000 0.00000 0.00000 0.00000 2.61316 R32 2.04186 0.00000 0.00000 0.00000 0.00000 2.04186 R33 2.63261 -0.00000 0.00000 0.00000 0.00000 2.63261 R34 2.03518 -0.00000 0.00000 -0.00000 -0.00000 2.03518 R35 2.77465 -0.00000 0.00000 0.00000 0.00000 2.77465 R36 2.64018 -0.00000 0.00000 0.00000 0.00000 2.64018 R37 2.64122 0.00000 0.00000 0.00000 0.00000 2.64122 R38 2.61167 0.00000 0.00000 -0.00000 -0.00000 2.61167 R39 2.04217 -0.00000 0.00000 -0.00000 -0.00000 2.04217 R40 2.64088 0.00000 0.00000 0.00000 0.00000 2.64088 R41 2.04100 0.00000 0.00000 0.00000 0.00000 2.04100 R42 2.64127 0.00000 0.00000 -0.00000 -0.00000 2.64127 R43 2.69881 0.00000 0.00000 0.00000 0.00000 2.69881 R44 2.61109 0.00000 0.00000 0.00000 0.00000 2.61109 R45 2.04124 0.00000 0.00000 0.00000 0.00000 2.04124 R46 2.04053 -0.00000 0.00000 -0.00000 -0.00000 2.04053 A1 1.55286 -0.00000 0.00000 -0.00000 -0.00000 1.55286 A2 1.89948 0.00000 0.00000 0.00000 0.00000 1.89948 A3 1.78828 0.00000 0.00000 -0.00000 -0.00000 1.78828 A4 1.78391 0.00000 0.00000 0.00000 0.00000 1.78391 A5 1.91521 -0.00000 0.00000 0.00000 0.00000 1.91521 A6 2.10281 0.00000 0.00000 0.00000 0.00000 2.10281 A7 2.25650 0.00000 0.00000 -0.00000 -0.00000 2.25650 A8 1.95894 -0.00000 0.00000 0.00000 0.00000 1.95894 A9 2.01197 -0.00000 0.00000 -0.00000 -0.00000 2.01197 A10 2.15007 0.00000 0.00000 -0.00000 -0.00000 2.15007 A11 2.12112 0.00000 0.00000 0.00000 0.00000 2.12112 A12 1.92524 0.00000 0.00000 -0.00000 -0.00000 1.92524 A13 2.21875 0.00000 0.00000 0.00000 0.00000 2.21875 A14 2.13919 -0.00000 0.00000 -0.00000 -0.00000 2.13919 A15 1.93450 0.00000 0.00000 -0.00000 -0.00000 1.93450 A16 1.87756 -0.00000 0.00000 -0.00000 -0.00000 1.87756 A17 1.91910 0.00000 0.00000 0.00000 0.00000 1.91910 A18 1.92570 -0.00000 0.00000 0.00000 0.00000 1.92570 A19 1.88581 -0.00000 0.00000 -0.00000 -0.00000 1.88581 A20 1.92151 -0.00000 0.00000 -0.00000 -0.00000 1.92151 A21 1.83263 0.00000 0.00000 -0.00000 -0.00000 1.83263 A22 1.94308 -0.00000 0.00000 -0.00000 -0.00000 1.94308 A23 1.95931 0.00000 0.00000 -0.00000 -0.00000 1.95931 A24 1.91532 0.00000 0.00000 0.00000 0.00000 1.91532 A25 1.97051 0.00000 0.00000 0.00000 0.00000 1.97051 A26 1.84494 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.01020 A46 1.96628 0.00000 0.00000 -0.00000 -0.00000 1.96628 A47 2.19193 -0.00000 0.00000 0.00000 0.00000 2.19193 A48 2.12377 -0.00000 0.00000 0.00000 0.00000 2.12377 A49 1.94758 0.00000 0.00000 0.00000 0.00000 1.94758 A50 2.10236 -0.00000 0.00000 -0.00000 -0.00000 2.10236 A51 2.23321 -0.00000 0.00000 0.00000 0.00000 2.23321 A52 1.99908 0.00000 0.00000 -0.00000 -0.00000 1.99908 A53 2.09328 -0.00000 0.00000 -0.00000 -0.00000 2.09328 A54 2.19076 0.00000 0.00000 0.00000 0.00000 2.19076 A55 2.12246 -0.00000 0.00000 0.00000 0.00000 2.12246 A56 2.08037 -0.00000 0.00000 -0.00000 -0.00000 2.08037 A57 2.08036 0.00000 0.00000 -0.00000 -0.00000 2.08036 A58 2.10554 0.00000 0.00000 0.00000 0.00000 2.10554 A59 2.10442 0.00000 0.00000 0.00000 0.00000 2.10442 A60 2.07321 -0.00000 0.00000 -0.00000 -0.00000 2.07321 A61 2.08986 -0.00000 0.00000 0.00000 0.00000 2.08986 A62 2.10170 -0.00000 0.00000 -0.00000 -0.00000 2.10170 A63 2.09162 0.00000 0.00000 0.00000 0.00000 2.09162 A64 2.09527 -0.00000 0.00000 -0.00000 -0.00000 2.09527 A65 2.09238 0.00000 0.00000 0.00000 0.00000 2.09238 A66 2.09554 0.00000 0.00000 0.00000 0.00000 2.09554 A67 2.09022 -0.00000 0.00000 0.00000 0.00000 2.09022 A68 2.09117 0.00000 0.00000 0.00000 0.00000 2.09117 A69 2.10179 0.00000 0.00000 -0.00000 -0.00000 2.10179 A70 2.10512 0.00000 0.00000 0.00000 0.00000 2.10512 A71 2.07568 0.00000 0.00000 -0.00000 -0.00000 2.07568 A72 2.10239 -0.00000 0.00000 -0.00000 -0.00000 2.10239 A73 3.14039 0.00000 0.00000 0.00000 0.00000 3.14039 A74 3.14133 -0.00000 0.00000 0.00000 0.00000 3.14133 D1 -0.00331 0.00000 0.00000 0.00000 0.00000 -0.00331 D2 3.08612 0.00000 0.00000 0.00000 0.00000 3.08612 D3 -0.00231 -0.00000 0.00000 0.00000 0.00000 -0.00231 D4 3.13036 -0.00000 0.00000 0.00001 0.00001 3.13036 D5 -2.86312 -0.00000 0.00000 -0.00000 -0.00000 -2.86312 D6 -0.79163 0.00000 0.00000 -0.00000 -0.00000 -0.79163 D7 1.27285 -0.00000 0.00000 -0.00000 -0.00000 1.27285 D8 0.00408 -0.00000 0.00000 -0.00000 -0.00000 0.00408 D9 3.13865 0.00000 0.00000 0.00000 0.00000 3.13865 D10 -0.01312 0.00000 0.00000 0.00000 0.00000 -0.01312 D11 3.13016 0.00000 0.00000 0.00000 0.00000 3.13016 D12 -0.01427 -0.00000 0.00000 0.00000 0.00000 -0.01427 D13 -3.02741 -0.00000 0.00000 -0.00000 -0.00000 -3.02741 D14 0.00631 0.00000 0.00000 0.00000 0.00000 0.00631 D15 -3.12838 -0.00000 0.00000 -0.00000 -0.00000 -3.12838 D16 0.01816 -0.00000 0.00000 -0.00000 -0.00000 0.01816 D17 -3.12503 -0.00000 0.00000 0.00000 0.00000 -3.12503 D18 3.01664 -0.00000 0.00000 0.00000 0.00000 3.01664 D19 -0.12655 -0.00000 0.00000 0.00000 0.00000 -0.12655 D20 1.74106 -0.00000 0.00000 -0.00000 -0.00000 1.74106 D21 -0.36561 -0.00000 0.00000 -0.00000 -0.00000 -0.36561 D22 -2.45820 -0.00000 0.00000 -0.00000 -0.00000 -2.45820 D23 -1.24411 -0.00000 0.00000 -0.00000 -0.00000 -1.24411 D24 2.93240 -0.00000 0.00000 -0.00000 -0.00000 2.93240 D25 0.83981 -0.00000 0.00000 -0.00000 -0.00000 0.83981 D26 0.00822 -0.00000 0.00000 -0.00000 -0.00000 0.00822 D27 -3.08352 -0.00000 0.00000 -0.00000 -0.00000 -3.08352 D28 -0.01022 0.00000 0.00000 0.00000 0.00000 -0.01022 D29 -3.14069 0.00000 0.00000 -0.00000 -0.00000 -3.14069 D30 1.21083 0.00000 0.00000 0.00000 0.00000 1.21083 D31 -0.87924 0.00000 0.00000 0.00000 0.00000 -0.87924 D32 -2.93236 0.00000 0.00000 0.00000 0.00000 -2.93236 D33 -2.99446 -0.00000 0.00000 0.00000 0.00000 -2.99446 D34 1.19865 -0.00000 0.00000 0.00000 0.00000 1.19865 D35 -0.85447 0.00000 0.00000 0.00000 0.00000 -0.85447 D36 -0.89297 -0.00000 0.00000 0.00000 0.00000 -0.89297 D37 -2.98304 -0.00000 0.00000 0.00000 0.00000 -2.98304 D38 1.24702 0.00000 0.00000 0.00000 0.00000 1.24702 D39 -0.07081 -0.00000 0.00000 -0.00000 -0.00000 -0.07081 D40 -3.11477 -0.00000 0.00000 -0.00000 -0.00000 -3.11477 D41 1.95042 -0.00000 0.00000 -0.00000 -0.00000 1.95042 D42 -1.09354 -0.00000 0.00000 -0.00000 -0.00000 -1.09354 D43 -2.20289 0.00000 0.00000 0.00000 0.00000 -2.20289 D44 1.03634 -0.00000 0.00000 -0.00000 -0.00000 1.03634 D45 0.08882 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0.00000 0.00000 0.00000 -3.10264 D64 0.10828 0.00000 0.00000 0.00000 0.00000 0.10828 D65 0.10687 0.00000 0.00000 0.00000 0.00000 0.10687 D66 -2.96539 0.00000 0.00000 0.00000 0.00000 -2.96539 D67 -0.04617 -0.00000 0.00000 -0.00000 -0.00000 -0.04617 D68 3.02264 -0.00000 0.00000 -0.00000 -0.00000 3.02264 D69 3.03001 0.00000 0.00000 -0.00000 -0.00000 3.03001 D70 -0.05150 -0.00000 0.00000 -0.00000 -0.00000 -0.05150 D71 0.09394 -0.00000 0.00000 -0.00000 -0.00000 0.09394 D72 -3.10423 -0.00000 0.00000 0.00000 0.00000 -3.10423 D73 -3.07043 -0.00000 0.00000 -0.00000 -0.00000 -3.07043 D74 0.01459 -0.00000 0.00000 0.00000 0.00000 0.01459 D75 0.00763 0.00000 0.00000 -0.00000 -0.00000 0.00762 D76 3.13737 0.00000 0.00000 0.00000 0.00000 3.13738 D77 -3.12421 0.00000 0.00000 -0.00001 -0.00001 -3.12421 D78 0.00554 -0.00000 0.00000 -0.00000 -0.00000 0.00554 D79 -3.06104 -0.00000 0.00000 -0.00006 -0.00006 -3.06109 D80 0.08040 -0.00000 0.00000 -0.00006 -0.00006 0.08035 D81 0.09299 -0.00000 0.00000 -0.00006 -0.00006 0.09293 D82 -3.04876 -0.00000 0.00000 -0.00006 -0.00006 -3.04881 D83 -3.13844 0.00000 0.00000 -0.00000 -0.00000 -3.13844 D84 0.01038 -0.00000 0.00000 -0.00001 -0.00001 0.01037 D85 0.00331 0.00000 0.00000 -0.00000 -0.00000 0.00330 D86 -3.13106 -0.00000 0.00000 -0.00001 -0.00001 -3.13107 D87 3.13867 0.00000 0.00000 0.00000 0.00000 3.13867 D88 -0.00176 -0.00000 0.00000 0.00000 0.00000 -0.00176 D89 -0.00307 0.00000 0.00000 0.00000 0.00000 -0.00307 D90 3.13968 -0.00000 0.00000 0.00000 0.00000 3.13969 D91 -0.00119 -0.00000 0.00000 0.00000 0.00000 -0.00119 D92 -3.14033 -0.00000 0.00000 -0.00000 -0.00000 -3.14033 D93 3.13330 0.00000 0.00000 0.00001 0.00001 3.13331 D94 -0.00583 0.00000 0.00000 0.00000 0.00000 -0.00582 D95 -0.00119 0.00000 0.00000 0.00000 0.00000 -0.00119 D96 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 D97 3.13796 0.00000 0.00000 0.00000 0.00000 3.13796 D98 -0.00250 0.00000 0.00000 0.00000 0.00000 -0.00250 D99 0.00142 0.00000 0.00000 -0.00000 -0.00000 0.00142 D100 -3.14100 0.00000 0.00000 -0.00000 -0.00000 -3.14100 D101 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D102 -0.00054 0.00000 0.00000 0.00000 0.00000 -0.00054 D103 0.00073 -0.00000 0.00000 -0.00000 -0.00000 0.00073 D104 3.14114 0.00000 0.00000 -0.00000 -0.00000 3.14114 D105 -3.14003 -0.00000 0.00000 -0.00000 -0.00000 -3.14003 D106 0.00038 0.00000 0.00000 -0.00000 -0.00000 0.00038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000215 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-6.499770D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230429 5.330084 7.763598 2 9 0 -0.203580 7.355419 1.467817 3 9 0 3.054925 10.102381 4.835539 4 8 0 2.795749 5.892482 5.092402 5 1 0 1.848589 5.713659 5.056491 6 7 0 4.825378 6.250016 1.486283 7 7 0 4.794776 8.246451 2.543002 8 7 0 4.713263 7.233247 3.433530 9 7 0 1.924307 7.702738 8.770838 10 7 0 -0.168175 9.200037 15.905341 11 6 0 4.864255 7.603943 1.395707 12 6 0 4.719674 6.055158 2.783238 13 6 0 4.478086 7.503274 4.826039 14 6 0 2.992693 7.285282 5.184378 15 6 0 2.086292 8.055937 4.170264 16 6 0 1.291248 7.347088 3.270550 17 6 0 0.557312 8.048025 2.330702 18 6 0 0.529593 9.442635 2.312420 19 6 0 1.357708 10.111250 3.179558 20 6 0 2.140993 9.441471 4.067296 21 6 0 2.641611 7.810412 6.510102 22 6 0 2.259319 7.094469 7.629693 23 6 0 1.765555 5.490817 9.380489 24 6 0 1.654982 6.829081 9.751420 25 6 0 1.266453 7.316553 11.080809 26 6 0 1.070435 6.442315 12.152837 27 6 0 0.701212 6.922704 13.394980 28 6 0 0.523252 8.296112 13.582259 29 6 0 0.719739 9.179049 12.516717 30 6 0 1.088533 8.688660 11.278702 31 6 0 0.141666 8.795879 14.864533 32 1 0 4.952237 8.129959 0.460008 33 1 0 4.647791 5.111000 3.294409 34 1 0 1.281015 6.268617 3.235137 35 1 0 -0.185330 9.941252 1.667081 36 1 0 2.660959 8.883478 6.635185 37 1 0 1.585640 4.618593 9.986067 38 1 0 1.211363 5.378261 12.027250 39 1 0 0.551761 6.243773 14.221554 40 1 0 0.581675 10.239936 12.665850 41 1 0 1.242897 9.360579 10.447638 42 1 0 4.763421 8.531827 5.012634 43 1 0 5.075301 6.832102 5.440655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.047216 0.000000 3 F 5.659342 5.431870 0.000000 4 O 2.787682 4.926842 4.225684 0.000000 5 H 2.760681 4.448074 4.556857 0.964561 0.000000 6 N 6.854541 5.149046 5.403031 4.153471 4.679246 7 N 6.506589 5.189751 3.424513 4.004587 4.627384 8 N 5.341909 5.296631 3.598284 2.868165 3.626225 9 N 2.595714 7.614634 4.745858 4.191340 4.214088 10 N 9.328334 14.554930 11.564736 11.689500 11.572368 11 C 7.256550 5.074437 4.620423 4.568738 5.105757 12 C 5.614808 5.259224 4.833565 3.010015 3.677966 13 C 4.289985 5.763463 2.963247 2.344325 3.189057 14 C 3.325090 4.902438 2.839298 1.409658 1.948160 15 C 4.512549 3.610743 2.359825 2.456462 2.515585 16 C 5.013766 2.341886 3.626484 2.774625 2.483608 17 C 6.301023 1.342844 4.090558 4.157397 3.814000 18 C 7.037135 2.367988 3.630247 5.046518 4.814036 19 C 6.680914 3.600317 2.371265 4.850251 4.806522 20 C 5.529390 4.075037 1.364651 3.751648 3.867892 21 C 2.809333 5.807475 2.868468 2.389997 2.671748 22 C 1.769695 6.640985 4.181844 2.858387 2.949017 23 C 1.690052 8.364485 6.601937 4.428354 4.330532 24 C 2.555302 8.505844 6.069615 4.887230 4.829494 25 C 3.984870 9.724820 7.068441 6.342534 6.261034 26 C 4.674191 10.799377 8.418856 7.288948 7.175973 27 C 6.048752 11.969258 9.429440 8.624457 8.503450 28 C 6.750451 12.172629 9.283161 9.111495 9.006347 29 C 6.299909 11.236385 8.081220 8.380441 8.302903 30 C 4.993988 9.985017 6.883288 7.000251 6.938604 31 C 8.173001 13.478358 10.524958 10.534155 10.421677 32 H 8.281907 5.310182 5.160961 5.578155 6.049694 33 H 5.085793 5.648864 5.461336 2.696953 3.362092 34 H 4.721144 2.551192 4.517277 2.425970 1.986819 35 H 8.016626 2.593563 4.534792 6.083765 5.787700 36 H 3.753036 6.102642 2.208996 3.368145 3.633176 37 H 2.421020 9.124260 7.665421 5.199531 5.056583 38 H 4.384010 10.835721 8.799815 7.132098 7.007854 39 H 6.734830 12.824356 10.452366 9.407460 9.271524 40 H 7.131418 11.590212 8.212774 9.008863 8.943970 41 H 4.942083 9.313976 5.943852 6.566400 6.536922 42 H 4.922907 6.214560 2.327437 3.293059 4.054656 43 H 3.968050 6.627511 3.891377 2.490086 3.436593 6 7 8 9 10 6 N 0.000000 7 N 2.259058 0.000000 8 N 2.184281 1.351394 0.000000 9 N 7.974419 6.879038 6.040328 0.000000 10 N 15.541796 14.286088 13.536719 7.584294 0.000000 11 C 1.357510 1.316787 2.076760 7.940126 15.440283 12 C 1.315764 2.205701 1.345665 6.810283 14.351687 13 C 3.584025 2.421747 1.437812 4.703511 12.133329 14 C 4.255163 3.338894 2.455308 3.765424 11.340037 15 C 4.238832 3.165464 2.849661 4.616954 12.004316 16 C 4.108193 3.689564 3.427784 5.548010 12.853065 17 C 4.707682 4.247416 4.376302 6.592667 13.642738 18 C 5.415634 4.435742 4.862239 6.832542 13.612981 19 C 5.459034 3.961833 4.427996 6.114276 12.849287 20 C 4.904379 3.285439 3.448838 5.019308 12.063575 21 C 5.695825 4.534769 3.753685 2.374247 9.904367 22 C 6.711128 5.799140 4.863012 1.335828 8.877640 23 C 8.500434 7.970001 6.862315 2.299885 7.750570 24 C 8.871258 7.989276 7.030802 1.340654 6.842227 25 C 10.288750 9.284822 8.388582 2.432668 5.374177 26 C 11.309817 10.463009 9.482726 3.708865 4.818763 27 C 12.620552 11.673689 10.743532 4.846350 3.499141 28 C 13.000286 11.836958 11.030982 5.046268 2.586864 29 C 12.128725 10.814373 10.111314 4.202628 3.503085 30 C 10.761156 9.499697 8.763767 2.821337 4.821474 31 C 14.401255 13.182315 12.410042 6.442506 1.158718 32 H 2.145581 2.092183 3.114969 8.855551 16.307115 33 H 2.144345 3.227579 2.127810 6.642721 14.104941 34 H 3.952385 4.091136 3.570742 5.754521 13.085391 35 H 6.226163 5.333014 5.869399 7.741116 14.257551 36 H 6.175032 4.658856 4.145577 2.549081 9.697422 37 H 9.241416 8.880266 7.717136 3.332180 7.687867 38 H 11.177345 10.536523 9.463419 4.063951 5.616822 39 H 13.433204 12.585804 11.605111 5.807130 3.477492 40 H 12.605999 11.144338 10.552058 4.838508 3.483958 41 H 10.139806 8.737300 8.109667 2.454469 5.639452 42 H 4.200672 2.486263 2.045090 4.782474 11.975735 43 H 4.004790 3.236583 2.078591 4.666572 11.941977 11 12 13 14 15 11 C 0.000000 12 C 2.084437 0.000000 13 C 3.453467 2.515639 0.000000 14 C 4.237725 3.203302 1.543477 0.000000 15 C 3.952157 3.586316 2.540896 1.563297 0.000000 16 C 4.043190 3.696033 3.549630 2.561536 1.394291 17 C 4.429581 4.636978 4.679309 3.828358 2.392036 18 C 4.796920 5.408645 5.066556 4.355362 2.792459 19 C 4.665253 5.283159 4.387390 3.831263 2.395129 20 C 4.234389 4.445842 3.129584 2.573405 1.390431 21 C 5.580305 4.613976 2.510586 1.468524 2.417333 22 C 6.775532 5.533682 3.598684 2.560042 3.594719 23 C 8.821790 7.250450 5.670169 4.725814 5.816283 24 C 8.984308 7.651592 5.716978 4.780739 5.730664 25 C 10.335761 9.075546 7.033605 6.144004 6.998175 26 C 11.465526 10.062615 8.149828 7.277712 8.207144 27 C 12.719181 11.380235 9.382356 8.532077 9.396704 28 C 12.955132 11.800453 9.640575 8.811602 9.543920 29 C 11.972252 10.977194 8.722380 7.906698 8.531829 30 C 10.635143 9.606947 7.384516 6.537284 7.205952 31 C 14.322459 13.207097 11.011209 10.203708 10.894791 32 H 1.077018 3.123504 4.436190 5.183914 4.688830 33 H 3.141129 1.076057 2.845640 3.322474 4.000132 34 H 4.243372 3.474788 3.778440 2.786214 2.171969 35 H 5.570904 6.356618 6.137605 5.433727 3.870479 36 H 5.826135 5.203383 2.912030 2.183832 2.662874 37 H 9.667260 7.985402 6.581301 5.669854 6.774183 38 H 11.459798 9.910509 8.188077 7.323576 8.346716 39 H 13.599632 12.175473 10.260510 9.418781 10.327978 40 H 12.341194 11.502236 9.172458 8.397346 8.899927 41 H 9.906435 9.041948 6.746733 5.922040 6.466748 42 H 3.735410 3.332568 1.083584 2.172291 2.846590 43 H 4.123334 2.791412 1.088527 2.146697 3.470712 16 17 18 19 20 16 C 0.000000 17 C 1.383217 0.000000 18 C 2.426819 1.395005 0.000000 19 C 2.766458 2.370251 1.372861 0.000000 20 C 2.396520 2.732306 2.382478 1.360228 0.000000 21 C 3.540176 4.676339 4.974465 4.246738 2.979642 22 C 4.472483 5.646717 6.064588 5.451382 4.267680 23 C 6.403285 7.595964 8.191585 7.743790 6.631639 24 C 6.511706 7.599853 7.964665 7.351896 6.274556 25 C 7.810358 8.809217 9.052504 8.381433 7.380342 26 C 8.930980 9.965739 10.301856 9.698626 8.690052 27 C 10.150485 11.122289 11.366735 10.721598 9.768462 28 C 10.383728 11.254344 11.328011 10.592791 9.719231 29 C 9.443215 10.249903 10.209471 9.405239 8.572137 30 C 8.122279 8.986619 9.015271 8.227536 7.326580 31 C 11.740570 12.563000 12.574750 11.821489 10.999746 32 H 4.681332 4.777194 4.971351 4.923628 4.757698 33 H 4.033242 5.127073 6.056973 5.986680 5.063039 34 H 1.079101 2.123215 3.389754 3.843800 3.391025 35 H 3.388375 2.139210 1.084526 2.167361 3.379733 36 H 3.944283 4.863321 4.851977 3.891946 2.678764 37 H 7.254621 8.451218 9.125321 8.749274 7.655091 38 H 8.975659 10.078615 10.552813 10.035150 8.985252 39 H 11.031257 12.026958 12.331289 11.727429 10.763822 40 H 9.856152 10.565054 10.384215 9.518851 8.775201 41 H 7.454333 8.250908 8.166842 7.307645 6.443748 42 H 4.061335 5.011804 5.103531 4.177754 2.932276 43 H 4.392451 5.618052 6.104441 5.448474 4.159938 21 22 23 24 25 21 C 0.000000 22 C 1.382826 0.000000 23 C 3.793036 2.425034 0.000000 24 C 3.527406 2.222022 1.393115 0.000000 25 C 4.798575 3.597958 2.544308 1.468283 0.000000 26 C 6.015044 4.722032 3.012384 2.501617 1.397126 27 C 7.207963 5.974591 4.393094 3.767489 2.414540 28 C 7.398565 6.315926 5.202679 4.255386 2.787317 29 C 6.453386 5.531617 4.953051 3.747518 2.414461 30 C 5.091456 4.150597 3.779917 2.472142 1.397675 31 C 8.775956 7.728012 6.605694 5.683515 4.215462 32 H 6.484191 7.728417 9.833361 9.944573 11.271559 33 H 4.653199 5.332320 6.744769 7.321319 8.770743 34 H 3.867008 4.577252 6.213300 6.551025 7.915362 35 H 5.998910 7.045086 9.116413 8.856009 9.880030 36 H 1.080505 2.085884 4.455175 3.865676 4.915635 37 H 4.835816 3.483720 1.076972 2.223989 2.929049 38 H 6.196765 4.835503 2.706500 2.735156 2.157721 39 H 8.141764 6.862366 5.047390 4.641312 3.394985 40 H 6.931029 6.170198 5.894855 4.613006 3.395210 41 H 4.456862 3.756220 4.048091 2.657633 2.139977 42 H 2.695353 3.896861 6.108445 5.917587 7.108335 43 H 2.832605 3.576378 5.317495 5.502844 6.823001 26 27 28 29 30 26 C 0.000000 27 C 1.382035 0.000000 28 C 2.404001 1.397495 0.000000 29 C 2.783004 2.421319 1.397700 0.000000 30 C 2.410499 2.783389 2.404165 1.381727 0.000000 31 C 3.708796 2.445702 1.428146 2.448107 3.710288 32 H 12.435385 13.669023 13.850523 12.821032 11.501500 33 H 9.645809 10.994512 11.532416 10.818021 9.445470 34 H 8.921877 10.197373 10.571087 9.743376 8.401940 35 H 11.125223 12.142538 12.049068 10.913968 9.776246 36 H 6.239673 7.306167 7.292230 6.200654 4.906396 37 H 2.878591 4.208542 5.252181 5.286940 4.299240 38 H 1.080668 2.125146 3.377189 3.863581 3.396197 39 H 2.141969 1.080049 2.149792 3.398608 3.863415 40 H 3.863159 3.398522 2.149807 1.080178 2.141855 41 H 3.384334 3.863093 3.387746 2.141899 1.079801 42 H 8.305824 9.452754 9.564155 8.548773 7.265880 43 H 7.825872 9.078114 9.441938 8.634219 7.309167 31 32 33 34 35 31 C 0.000000 32 H 15.201164 0.000000 33 H 12.951883 4.152184 0.000000 34 H 11.955251 4.964253 3.560726 0.000000 35 H 13.251096 5.579642 7.024144 4.254083 0.000000 36 H 8.606781 6.629522 5.416630 4.505782 5.822569 37 H 6.582872 10.696237 7.375468 6.956323 10.033572 38 H 4.568866 12.464633 9.388449 8.837355 11.406347 39 H 2.663615 14.570588 11.724467 11.010621 13.108373 40 H 2.667043 13.135312 11.430801 10.256647 11.029526 41 H 4.586999 10.725036 8.990045 7.847411 8.914887 42 H 10.885323 4.574227 3.829846 4.517606 6.137535 43 H 10.816961 5.148439 2.784121 4.424753 7.181986 36 37 38 39 40 36 H 0.000000 37 H 5.529373 0.000000 38 H 6.592589 2.209888 0.000000 39 H 8.304802 4.652898 2.449317 0.000000 40 H 6.521681 6.307827 4.943704 4.288407 0.000000 41 H 4.095525 4.776709 4.284276 4.943136 2.476075 42 H 2.678932 7.081436 8.471537 10.381593 8.886865 43 H 3.385866 6.143137 7.773474 9.895086 9.165667 41 42 43 41 H 0.000000 42 H 6.528415 0.000000 43 H 6.793409 1.780319 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3366377 0.0584630 0.0557307 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.4822265520 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.4469805725 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-47478.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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1150. Iteration 1 A*A^-1 deviation from orthogonality is 1.97D-15 for 3057 2997. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1150. Iteration 1 A^-1*A deviation from orthogonality is 1.85D-15 for 2426 2203. Error on total polarization charges = 0.00602 SCF Done: E(RPW6B95D3) = -1756.79213802 A.U. after 5 cycles NFock= 5 Conv=0.82D-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 -0.000000554 -0.000000077 -0.000000212 2 9 -0.000000984 0.000001138 0.000000401 3 9 0.000000443 -0.000000132 0.000000012 4 8 -0.000000840 -0.000000054 -0.000000220 5 1 -0.000000896 0.000000235 -0.000000084 6 7 -0.000001325 -0.000000488 -0.000000517 7 7 -0.000000521 -0.000000534 -0.000000393 8 7 -0.000000691 -0.000000562 -0.000000434 9 7 0.000000352 -0.000000055 0.000000040 10 7 0.000002023 0.000000130 0.000000506 11 6 -0.000000937 -0.000000487 -0.000000449 12 6 -0.000001195 -0.000000534 -0.000000560 13 6 -0.000000372 -0.000000597 -0.000000412 14 6 -0.000000359 -0.000000216 -0.000000108 15 6 -0.000000358 0.000000307 -0.000000008 16 6 -0.000000716 0.000000513 0.000000133 17 6 -0.000000621 0.000000799 0.000000291 18 6 -0.000000169 0.000000842 0.000000402 19 6 0.000000194 0.000000447 0.000000333 20 6 0.000000094 0.000000208 0.000000113 21 6 0.000000007 -0.000000139 -0.000000044 22 6 -0.000000022 -0.000000048 -0.000000096 23 6 -0.000000275 -0.000000051 -0.000000023 24 6 0.000000224 -0.000000018 0.000000008 25 6 0.000000628 0.000000002 0.000000147 26 6 0.000000507 -0.000000001 0.000000143 27 6 0.000000896 0.000000055 0.000000206 28 6 0.000001342 0.000000080 0.000000339 29 6 0.000001428 0.000000042 0.000000361 30 6 0.000001073 0.000000068 0.000000275 31 6 0.000001734 0.000000082 0.000000372 32 1 -0.000000912 -0.000000445 -0.000000430 33 1 -0.000001397 -0.000000545 -0.000000588 34 1 -0.000001032 0.000000537 0.000000052 35 1 -0.000000136 0.000001103 0.000000552 36 1 0.000000378 -0.000000151 -0.000000001 37 1 -0.000000432 -0.000000044 -0.000000084 38 1 0.000000176 -0.000000056 0.000000006 39 1 0.000000810 0.000000020 0.000000177 40 1 0.000001804 0.000000102 0.000000442 41 1 0.000001147 0.000000046 0.000000267 42 1 -0.000000023 -0.000000703 -0.000000371 43 1 -0.000000492 -0.000000822 -0.000000544 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002023 RMS 0.000000593 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 0.000000018 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= 4.55D-11 DEPred=-6.50D-12 R=-7.00D+00 Trust test=-7.00D+00 RLast= 1.18D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 ITU= 1 1 0 -1 1 0 Eigenvalues --- 0.00091 0.00352 0.00555 0.00670 0.01093 Eigenvalues --- 0.01190 0.01467 0.01531 0.01617 0.01840 Eigenvalues --- 0.01848 0.01880 0.01965 0.02087 0.02120 Eigenvalues --- 0.02123 0.02142 0.02182 0.02188 0.02217 Eigenvalues --- 0.02227 0.02233 0.02254 0.02259 0.02272 Eigenvalues --- 0.02306 0.02366 0.02428 0.02508 0.02529 Eigenvalues --- 0.02599 0.03420 0.04304 0.05303 0.05441 Eigenvalues --- 0.05608 0.06225 0.06384 0.07189 0.07481 Eigenvalues --- 0.08119 0.08150 0.09307 0.12725 0.13095 Eigenvalues --- 0.15469 0.15726 0.15841 0.15917 0.15980 Eigenvalues --- 0.16001 0.16004 0.16012 0.16037 0.16121 Eigenvalues --- 0.16215 0.16564 0.19819 0.21616 0.22058 Eigenvalues --- 0.22863 0.23065 0.23309 0.23521 0.23679 Eigenvalues --- 0.23927 0.24318 0.24793 0.24912 0.24930 Eigenvalues --- 0.25140 0.25781 0.25866 0.26253 0.26586 Eigenvalues --- 0.27577 0.31060 0.32862 0.34240 0.34696 Eigenvalues --- 0.34915 0.35411 0.35514 0.35798 0.35862 Eigenvalues --- 0.35884 0.35936 0.35978 0.36061 0.36266 Eigenvalues --- 0.36436 0.36523 0.37055 0.38585 0.39829 Eigenvalues --- 0.40536 0.41174 0.41741 0.42353 0.43001 Eigenvalues --- 0.43821 0.44799 0.45056 0.46139 0.46280 Eigenvalues --- 0.46812 0.47259 0.47505 0.47633 0.49534 Eigenvalues --- 0.49825 0.51376 0.52324 0.52678 0.53699 Eigenvalues --- 0.53910 0.54479 0.54570 0.56005 0.57041 Eigenvalues --- 0.60949 0.67536 1.28706 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 66 65 64 63 62 61 60 59 58 57 RFO step: Lambda=-6.94198268D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.10845617D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003899 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34424 0.00000 0.00000 0.00000 0.00000 3.34424 R2 3.19374 0.00000 0.00000 0.00000 0.00000 3.19374 R3 2.53761 -0.00000 0.00000 -0.00000 -0.00000 2.53761 R4 2.57882 -0.00000 0.00000 -0.00000 -0.00000 2.57882 R5 1.82276 -0.00000 0.00000 0.00000 0.00000 1.82276 R6 2.66387 -0.00000 0.00000 -0.00000 -0.00000 2.66387 R7 2.56532 0.00000 0.00000 -0.00000 -0.00000 2.56532 R8 2.48643 -0.00000 0.00000 -0.00000 -0.00000 2.48643 R9 2.55376 -0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48837 0.00000 0.00000 0.00000 0.00000 2.48837 R11 2.54294 0.00000 0.00000 0.00000 0.00000 2.54294 R12 2.71707 -0.00000 0.00000 -0.00000 -0.00000 2.71707 R13 2.52435 0.00000 0.00000 0.00000 0.00000 2.52435 R14 2.53347 0.00000 0.00000 -0.00000 -0.00000 2.53347 R15 2.18966 0.00000 0.00000 -0.00000 -0.00000 2.18966 R16 2.03527 -0.00000 0.00000 0.00000 0.00000 2.03527 R17 2.03345 0.00000 0.00000 0.00000 0.00000 2.03345 R18 2.91675 -0.00000 0.00000 0.00000 0.00000 2.91675 R19 2.04768 -0.00000 0.00000 0.00000 0.00000 2.04768 R20 2.05702 -0.00000 0.00000 0.00000 0.00000 2.05702 R21 2.95420 0.00000 0.00000 0.00000 0.00000 2.95420 R22 2.77511 -0.00000 0.00000 -0.00000 -0.00000 2.77511 R23 2.63483 0.00000 0.00000 -0.00000 -0.00000 2.63483 R24 2.62753 -0.00000 0.00000 -0.00000 -0.00000 2.62753 R25 2.61390 -0.00000 0.00000 0.00000 0.00000 2.61390 R26 2.03921 -0.00000 0.00000 -0.00000 -0.00000 2.03921 R27 2.63618 -0.00000 0.00000 -0.00000 -0.00000 2.63618 R28 2.59433 -0.00000 0.00000 -0.00000 -0.00000 2.59433 R29 2.04946 0.00000 0.00000 0.00000 0.00000 2.04946 R30 2.57046 -0.00000 0.00000 -0.00000 -0.00000 2.57046 R31 2.61316 -0.00000 0.00000 -0.00000 -0.00000 2.61316 R32 2.04186 -0.00000 0.00000 -0.00000 -0.00000 2.04186 R33 2.63261 0.00000 0.00000 -0.00000 -0.00000 2.63261 R34 2.03518 0.00000 0.00000 0.00000 0.00000 2.03518 R35 2.77465 0.00000 0.00000 -0.00000 -0.00000 2.77465 R36 2.64018 0.00000 0.00000 -0.00000 -0.00000 2.64018 R37 2.64122 0.00000 0.00000 -0.00000 -0.00000 2.64122 R38 2.61167 -0.00000 0.00000 0.00000 0.00000 2.61167 R39 2.04217 0.00000 0.00000 0.00000 0.00000 2.04217 R40 2.64088 -0.00000 0.00000 -0.00000 -0.00000 2.64088 R41 2.04100 -0.00000 0.00000 0.00000 0.00000 2.04100 R42 2.64127 -0.00000 0.00000 -0.00000 -0.00000 2.64127 R43 2.69881 -0.00000 0.00000 -0.00000 -0.00000 2.69881 R44 2.61109 -0.00000 0.00000 0.00000 0.00000 2.61109 R45 2.04124 -0.00000 0.00000 -0.00000 -0.00000 2.04124 R46 2.04053 0.00000 0.00000 0.00000 0.00000 2.04053 A1 1.55286 0.00000 0.00000 0.00000 0.00000 1.55286 A2 1.89948 -0.00000 0.00000 -0.00000 -0.00000 1.89948 A3 1.78828 -0.00000 0.00000 0.00000 0.00000 1.78828 A4 1.78391 -0.00000 0.00000 -0.00000 -0.00000 1.78391 A5 1.91521 0.00000 0.00000 -0.00000 -0.00000 1.91521 A6 2.10281 0.00000 0.00000 -0.00000 -0.00000 2.10281 A7 2.25650 -0.00000 0.00000 -0.00000 -0.00000 2.25650 A8 1.95894 0.00000 0.00000 -0.00000 -0.00000 1.95894 A9 2.01197 0.00000 0.00000 0.00000 0.00000 2.01197 A10 2.15007 -0.00000 0.00000 0.00000 0.00000 2.15007 A11 2.12112 -0.00000 0.00000 -0.00000 -0.00000 2.12112 A12 1.92524 0.00000 0.00000 0.00000 0.00000 1.92524 A13 2.21875 -0.00000 0.00000 -0.00000 -0.00000 2.21875 A14 2.13919 0.00000 0.00000 0.00000 0.00000 2.13919 A15 1.93450 -0.00000 0.00000 0.00000 0.00000 1.93450 A16 1.87756 0.00000 0.00000 0.00000 0.00000 1.87756 A17 1.91910 0.00000 0.00000 -0.00000 -0.00000 1.91910 A18 1.92570 0.00000 0.00000 -0.00000 -0.00000 1.92570 A19 1.88581 -0.00000 0.00000 0.00000 0.00000 1.88581 A20 1.92151 -0.00000 0.00000 0.00000 0.00000 1.92151 A21 1.83263 -0.00000 0.00000 0.00000 0.00000 1.83263 A22 1.94308 0.00000 0.00000 -0.00000 -0.00000 1.94308 A23 1.95931 0.00000 0.00000 0.00000 0.00000 1.95931 A24 1.91532 -0.00000 0.00000 -0.00000 -0.00000 1.91532 A25 1.97051 0.00000 0.00000 -0.00000 -0.00000 1.97051 A26 1.84494 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2.04357 A45 2.01020 0.00000 0.00000 0.00000 0.00000 2.01020 A46 1.96628 -0.00000 0.00000 0.00000 0.00000 1.96628 A47 2.19193 0.00000 0.00000 -0.00000 -0.00000 2.19193 A48 2.12377 0.00000 0.00000 -0.00000 -0.00000 2.12377 A49 1.94758 -0.00000 0.00000 -0.00000 -0.00000 1.94757 A50 2.10236 0.00000 0.00000 0.00000 0.00000 2.10236 A51 2.23321 0.00000 0.00000 -0.00000 -0.00000 2.23321 A52 1.99908 0.00000 0.00000 0.00000 0.00000 1.99908 A53 2.09328 0.00000 0.00000 0.00000 0.00000 2.09328 A54 2.19076 -0.00000 0.00000 -0.00000 -0.00000 2.19076 A55 2.12246 0.00000 0.00000 -0.00000 -0.00000 2.12246 A56 2.08037 0.00000 0.00000 0.00000 0.00000 2.08037 A57 2.08036 -0.00000 0.00000 0.00000 0.00000 2.08036 A58 2.10554 -0.00000 0.00000 -0.00000 -0.00000 2.10554 A59 2.10442 -0.00000 0.00000 -0.00000 -0.00000 2.10442 A60 2.07321 0.00000 0.00000 0.00000 0.00000 2.07321 A61 2.08986 0.00000 0.00000 -0.00000 -0.00000 2.08986 A62 2.10170 -0.00000 0.00000 0.00000 0.00000 2.10170 A63 2.09162 -0.00000 0.00000 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0.00000 0.00000 0.00822 D27 -3.08352 0.00000 0.00000 0.00000 0.00000 -3.08352 D28 -0.01022 -0.00000 0.00000 -0.00000 -0.00000 -0.01022 D29 -3.14069 -0.00000 0.00000 0.00000 0.00000 -3.14069 D30 1.21083 -0.00000 0.00000 -0.00000 -0.00000 1.21083 D31 -0.87924 -0.00000 0.00000 -0.00000 -0.00000 -0.87924 D32 -2.93236 -0.00000 0.00000 -0.00000 -0.00000 -2.93236 D33 -2.99446 0.00000 0.00000 -0.00000 -0.00000 -2.99446 D34 1.19865 -0.00000 0.00000 -0.00000 -0.00000 1.19865 D35 -0.85447 0.00000 0.00000 -0.00000 -0.00000 -0.85447 D36 -0.89297 0.00000 0.00000 -0.00000 -0.00000 -0.89297 D37 -2.98304 -0.00000 0.00000 -0.00000 -0.00000 -2.98304 D38 1.24702 0.00000 0.00000 -0.00000 -0.00000 1.24702 D39 -0.07081 0.00000 0.00000 0.00000 0.00000 -0.07081 D40 -3.11477 0.00000 0.00000 0.00000 0.00000 -3.11477 D41 1.95042 -0.00000 0.00000 0.00000 0.00000 1.95042 D42 -1.09354 -0.00000 0.00000 0.00000 0.00000 -1.09354 D43 -2.20289 0.00000 0.00000 -0.00000 -0.00000 -2.20289 D44 1.03634 0.00000 0.00000 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0.00007 0.00007 0.09300 D82 -3.04881 0.00000 0.00000 0.00007 0.00007 -3.04875 D83 -3.13844 -0.00000 0.00000 0.00000 0.00000 -3.13844 D84 0.01037 0.00000 0.00000 0.00001 0.00001 0.01038 D85 0.00330 -0.00000 0.00000 0.00000 0.00000 0.00331 D86 -3.13107 0.00000 0.00000 0.00001 0.00001 -3.13106 D87 3.13867 -0.00000 0.00000 -0.00000 -0.00000 3.13867 D88 -0.00176 0.00000 0.00000 -0.00000 -0.00000 -0.00176 D89 -0.00307 -0.00000 0.00000 -0.00000 -0.00000 -0.00307 D90 3.13969 0.00000 0.00000 -0.00000 -0.00000 3.13968 D91 -0.00119 0.00000 0.00000 -0.00000 -0.00000 -0.00119 D92 -3.14033 0.00000 0.00000 0.00000 0.00000 -3.14033 D93 3.13331 0.00000 0.00000 -0.00001 -0.00001 3.13330 D94 -0.00582 -0.00000 0.00000 -0.00000 -0.00000 -0.00583 D95 -0.00119 -0.00000 0.00000 -0.00000 -0.00000 -0.00119 D96 3.14154 -0.00000 0.00000 -0.00000 -0.00000 3.14154 D97 3.13796 -0.00000 0.00000 -0.00000 -0.00000 3.13796 D98 -0.00250 -0.00000 0.00000 -0.00000 -0.00000 -0.00250 D99 0.00142 -0.00000 0.00000 0.00000 0.00000 0.00142 D100 -3.14100 -0.00000 0.00000 0.00000 0.00000 -3.14100 D101 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D102 -0.00054 -0.00000 0.00000 -0.00000 -0.00000 -0.00054 D103 0.00073 0.00000 0.00000 0.00000 0.00000 0.00073 D104 3.14114 -0.00000 0.00000 0.00000 0.00000 3.14114 D105 -3.14003 0.00000 0.00000 0.00000 0.00000 -3.14003 D106 0.00038 -0.00000 0.00000 0.00000 0.00000 0.00038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000238 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-8.554958D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230409 5.330083 7.763595 2 9 0 -0.203576 7.355450 1.467811 3 9 0 3.054946 10.102379 4.835543 4 8 0 2.795733 5.892481 5.092399 5 1 0 1.848571 5.713667 5.056487 6 7 0 4.825370 6.250003 1.486284 7 7 0 4.794784 8.246436 2.543006 8 7 0 4.713261 7.233232 3.433532 9 7 0 1.924306 7.702738 8.770838 10 7 0 -0.168173 9.200033 15.905344 11 6 0 4.864259 7.603929 1.395710 12 6 0 4.719662 6.055144 2.783238 13 6 0 4.478084 7.503259 4.826041 14 6 0 2.992689 7.285279 5.184377 15 6 0 2.086297 8.055944 4.170264 16 6 0 1.291248 7.347103 3.270547 17 6 0 0.557320 8.048048 2.330698 18 6 0 0.529614 9.442658 2.312417 19 6 0 1.357733 10.111265 3.179558 20 6 0 2.141010 9.441477 4.067297 21 6 0 2.641611 7.810410 6.510102 22 6 0 2.259313 7.094468 7.629692 23 6 0 1.765538 5.490817 9.380486 24 6 0 1.654977 6.829082 9.751420 25 6 0 1.266451 7.316553 11.080809 26 6 0 1.070503 6.442321 12.152854 27 6 0 0.701281 6.922708 13.394999 28 6 0 0.523253 8.296110 13.582261 29 6 0 0.719671 9.179042 12.516702 30 6 0 1.088465 8.688654 11.278686 31 6 0 0.141667 8.795875 14.864535 32 1 0 4.952247 8.129945 0.460011 33 1 0 4.647770 5.110985 3.294408 34 1 0 1.281006 6.268632 3.235132 35 1 0 -0.185303 9.941283 1.667077 36 1 0 2.660968 8.883475 6.635187 37 1 0 1.585610 4.618595 9.986063 38 1 0 1.211489 5.378273 12.027280 39 1 0 0.551885 6.243782 14.221585 40 1 0 0.581555 10.239924 12.665823 41 1 0 1.242777 9.360569 10.447609 42 1 0 4.763428 8.531809 5.012638 43 1 0 5.075293 6.832081 5.440657 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.047219 0.000000 3 F 5.659342 5.431870 0.000000 4 O 2.787682 4.926842 4.225684 0.000000 5 H 2.760683 4.448074 4.556858 0.964561 0.000000 6 N 6.854539 5.149045 5.403031 4.153470 4.679245 7 N 6.506588 5.189750 3.424513 4.004587 4.627383 8 N 5.341908 5.296630 3.598284 2.868164 3.626225 9 N 2.595714 7.614638 4.745858 4.191340 4.214089 10 N 9.328332 14.554934 11.564740 11.689500 11.572368 11 C 7.256549 5.074436 4.620424 4.568737 5.105757 12 C 5.614806 5.259223 4.833565 3.010014 3.677965 13 C 4.289984 5.763463 2.963248 2.344325 3.189057 14 C 3.325090 4.902439 2.839298 1.409658 1.948159 15 C 4.512551 3.610743 2.359825 2.456462 2.515585 16 C 5.013768 2.341886 3.626484 2.774625 2.483608 17 C 6.301026 1.342844 4.090558 4.157397 3.814000 18 C 7.037138 2.367988 3.630247 5.046518 4.814036 19 C 6.680917 3.600317 2.371265 4.850251 4.806522 20 C 5.529391 4.075037 1.364651 3.751648 3.867892 21 C 2.809333 5.807476 2.868469 2.389997 2.671749 22 C 1.769695 6.640988 4.181845 2.858387 2.949018 23 C 1.690052 8.364490 6.601938 4.428355 4.330534 24 C 2.555302 8.505849 6.069615 4.887230 4.829495 25 C 3.984870 9.724826 7.068443 6.342534 6.261036 26 C 4.674190 10.799409 8.418853 7.288949 7.175985 27 C 6.048751 11.969288 9.429439 8.624457 8.503460 28 C 6.750449 12.172634 9.283165 9.111495 9.006348 29 C 6.299908 11.236364 8.081229 8.380441 8.302894 30 C 4.993987 9.984993 6.883296 7.000250 6.938594 31 C 8.172999 13.478363 10.524962 10.534155 10.421677 32 H 8.281906 5.310181 5.160961 5.578155 6.049694 33 H 5.085791 5.648862 5.461337 2.696952 3.362092 34 H 4.721145 2.551193 4.517277 2.425969 1.986819 35 H 8.016630 2.593563 4.534792 6.083765 5.787701 36 H 3.753036 6.102643 2.208996 3.368145 3.633176 37 H 2.421021 9.124264 7.665422 5.199532 5.056585 38 H 4.384008 10.835776 8.799806 7.132097 7.007876 39 H 6.734829 12.824402 10.452362 9.407460 9.271540 40 H 7.131416 11.590172 8.212787 9.008862 8.943955 41 H 4.942082 9.313927 5.943865 6.566398 6.536902 42 H 4.922906 6.214560 2.327437 3.293059 4.054656 43 H 3.968048 6.627510 3.891377 2.490086 3.436593 6 7 8 9 10 6 N 0.000000 7 N 2.259058 0.000000 8 N 2.184281 1.351394 0.000000 9 N 7.974418 6.879037 6.040327 0.000000 10 N 15.541797 14.286090 13.536720 7.584295 0.000000 11 C 1.357510 1.316787 2.076760 7.940126 15.440285 12 C 1.315764 2.205701 1.345666 6.810282 14.351687 13 C 3.584025 2.421747 1.437812 4.703510 12.133330 14 C 4.255163 3.338894 2.455308 3.765424 11.340038 15 C 4.238832 3.165464 2.849661 4.616956 12.004319 16 C 4.108192 3.689564 3.427784 5.548013 12.853068 17 C 4.707681 4.247415 4.376302 6.592670 13.642743 18 C 5.415632 4.435741 4.862238 6.832546 13.612988 19 C 5.459032 3.961832 4.427995 6.114279 12.849294 20 C 4.904379 3.285439 3.448837 5.019310 12.063580 21 C 5.695825 4.534769 3.753685 2.374247 9.904368 22 C 6.711128 5.799140 4.863011 1.335828 8.877641 23 C 8.500433 7.970000 6.862313 2.299885 7.750567 24 C 8.871257 7.989275 7.030800 1.340654 6.842227 25 C 10.288749 9.284821 8.388581 2.432668 5.374177 26 C 11.309807 10.462997 9.482711 3.708863 4.818763 27 C 12.620544 11.673679 10.743520 4.846349 3.499141 28 C 13.000285 11.836959 11.030982 5.046268 2.586864 29 C 12.128732 10.814385 10.111326 4.202631 3.503085 30 C 10.761163 9.499709 8.763780 2.821340 4.821474 31 C 14.401255 13.182317 12.410043 6.442507 1.158718 32 H 2.145581 2.092183 3.114969 8.855551 16.307118 33 H 2.144345 3.227579 2.127810 6.642720 14.104940 34 H 3.952384 4.091135 3.570741 5.754523 13.085392 35 H 6.226161 5.333013 5.869397 7.741121 14.257559 36 H 6.175032 4.658857 4.145577 2.549081 9.697425 37 H 9.241417 8.880266 7.717136 3.332180 7.687862 38 H 11.177327 10.536500 9.463392 4.063946 5.616823 39 H 13.433191 12.585787 11.605092 5.807128 3.477492 40 H 12.606012 11.144359 10.552080 4.838512 3.483958 41 H 10.139820 8.737323 8.109692 2.454475 5.639452 42 H 4.200672 2.486263 2.045090 4.782473 11.975736 43 H 4.004790 3.236583 2.078591 4.666570 11.941976 11 12 13 14 15 11 C 0.000000 12 C 2.084437 0.000000 13 C 3.453467 2.515639 0.000000 14 C 4.237725 3.203301 1.543477 0.000000 15 C 3.952156 3.586315 2.540896 1.563297 0.000000 16 C 4.043189 3.696032 3.549630 2.561537 1.394291 17 C 4.429579 4.636977 4.679308 3.828358 2.392036 18 C 4.796918 5.408644 5.066556 4.355362 2.792459 19 C 4.665252 5.283158 4.387390 3.831263 2.395129 20 C 4.234388 4.445842 3.129584 2.573405 1.390430 21 C 5.580305 4.613976 2.510585 1.468524 2.417334 22 C 6.775531 5.533681 3.598683 2.560042 3.594720 23 C 8.821789 7.250448 5.670168 4.725814 5.816286 24 C 8.984306 7.651590 5.716975 4.780739 5.730666 25 C 10.335760 9.075544 7.033603 6.144004 6.998177 26 C 11.465517 10.062603 8.149810 7.277709 8.207154 27 C 12.719173 11.380225 9.382341 8.532075 9.396714 28 C 12.955132 11.800452 9.640575 8.811602 9.543923 29 C 11.972261 10.977203 8.722395 7.906701 8.531825 30 C 10.635152 9.606957 7.384532 6.537288 7.205946 31 C 14.322460 13.207096 11.011210 10.203709 10.894794 32 H 1.077018 3.123504 4.436190 5.183914 4.688829 33 H 3.141129 1.076057 2.845640 3.322474 4.000132 34 H 4.243371 3.474787 3.778440 2.786214 2.171969 35 H 5.570901 6.356616 6.137605 5.433727 3.870479 36 H 5.826135 5.203383 2.912030 2.183832 2.662875 37 H 9.667260 7.985402 6.581301 5.669855 6.774185 38 H 11.459780 9.910486 8.188043 7.323569 8.346731 39 H 13.599619 12.175456 10.260486 9.418777 10.327992 40 H 12.341210 11.502252 9.172484 8.397352 8.899918 41 H 9.906452 9.041967 6.746766 5.922047 6.466734 42 H 3.735410 3.332568 1.083584 2.172291 2.846590 43 H 4.123334 2.791413 1.088527 2.146697 3.470712 16 17 18 19 20 16 C 0.000000 17 C 1.383217 0.000000 18 C 2.426819 1.395005 0.000000 19 C 2.766457 2.370251 1.372861 0.000000 20 C 2.396520 2.732306 2.382478 1.360228 0.000000 21 C 3.540176 4.676340 4.974467 4.246739 2.979643 22 C 4.472485 5.646719 6.064591 5.451385 4.267681 23 C 6.403289 7.595968 8.191590 7.743794 6.631641 24 C 6.511709 7.599858 7.964671 7.351900 6.274558 25 C 7.810361 8.809222 9.052510 8.381438 7.380346 26 C 8.930999 9.965765 10.301883 9.698644 8.690061 27 C 10.150502 11.122314 11.366760 10.721615 9.768471 28 C 10.383731 11.254349 11.328018 10.592797 9.719235 29 C 9.443203 10.249887 10.209458 9.405233 8.572136 30 C 8.122264 8.986601 9.015255 8.227527 7.326577 31 C 11.740573 12.563005 12.574757 11.821495 10.999751 32 H 4.681331 4.777192 4.971348 4.923626 4.757697 33 H 4.033241 5.127071 6.056972 5.986679 5.063039 34 H 1.079101 2.123215 3.389754 3.843800 3.391025 35 H 3.388375 2.139210 1.084526 2.167361 3.379733 36 H 3.944284 4.863322 4.851978 3.891948 2.678765 37 H 7.254624 8.451222 9.125325 8.749277 7.655093 38 H 8.975691 10.078658 10.552855 10.035177 8.985263 39 H 11.031284 12.026995 12.331326 11.727454 10.763835 40 H 9.856129 10.565023 10.384187 9.518835 8.775196 41 H 7.454302 8.250868 8.166804 7.307621 6.443737 42 H 4.061335 5.011803 5.103530 4.177753 2.932275 43 H 4.392451 5.618052 6.104441 5.448474 4.159938 21 22 23 24 25 21 C 0.000000 22 C 1.382826 0.000000 23 C 3.793036 2.425034 0.000000 24 C 3.527406 2.222022 1.393115 0.000000 25 C 4.798575 3.597958 2.544307 1.468283 0.000000 26 C 6.015040 4.722030 3.012384 2.501616 1.397126 27 C 7.207961 5.974590 4.393093 3.767488 2.414540 28 C 7.398566 6.315926 5.202677 4.255386 2.787317 29 C 6.453390 5.531619 4.953048 3.747518 2.414460 30 C 5.091461 4.150599 3.779915 2.472142 1.397675 31 C 8.775957 7.728012 6.605692 5.683514 4.215462 32 H 6.484191 7.728417 9.833361 9.944572 11.271559 33 H 4.653199 5.332319 6.744767 7.321316 8.770741 34 H 3.867008 4.577253 6.213303 6.551027 7.915365 35 H 5.998912 7.045089 9.116419 8.856016 9.880038 36 H 1.080505 2.085884 4.455175 3.865676 4.915636 37 H 4.835817 3.483720 1.076972 2.223988 2.929046 38 H 6.196757 4.835498 2.706502 2.735154 2.157721 39 H 8.141760 6.862364 5.047391 4.641311 3.394984 40 H 6.931037 6.170201 5.894851 4.613006 3.395210 41 H 4.456871 3.756224 4.048088 2.657634 2.139977 42 H 2.695352 3.896860 6.108443 5.917584 7.108333 43 H 2.832605 3.576376 5.317492 5.502840 6.822998 26 27 28 29 30 26 C 0.000000 27 C 1.382035 0.000000 28 C 2.404001 1.397495 0.000000 29 C 2.783004 2.421319 1.397700 0.000000 30 C 2.410499 2.783389 2.404165 1.381727 0.000000 31 C 3.708796 2.445702 1.428146 2.448107 3.710288 32 H 12.435377 13.669017 13.850524 12.821041 11.501509 33 H 9.645795 10.994501 11.532414 10.818029 9.445479 34 H 8.921897 10.197391 10.571089 9.743363 8.401925 35 H 11.125256 12.142569 12.049077 10.913952 9.776226 36 H 6.239669 7.306164 7.292232 6.200661 4.906404 37 H 2.878593 4.208541 5.252176 5.286933 4.299234 38 H 1.080668 2.125146 3.377189 3.863582 3.396197 39 H 2.141969 1.080049 2.149792 3.398608 3.863415 40 H 3.863159 3.398522 2.149807 1.080178 2.141855 41 H 3.384334 3.863093 3.387746 2.141900 1.079801 42 H 8.305802 9.452736 9.564156 8.548793 7.265901 43 H 7.825845 9.078091 9.441936 8.634238 7.309189 31 32 33 34 35 31 C 0.000000 32 H 15.201166 0.000000 33 H 12.951881 4.152184 0.000000 34 H 11.955253 4.964252 3.560725 0.000000 35 H 13.251105 5.579639 7.024142 4.254083 0.000000 36 H 8.606783 6.629522 5.416629 4.505782 5.822571 37 H 6.582867 10.696237 7.375467 6.956326 10.033577 38 H 4.568867 12.464617 9.388425 8.837388 11.406397 39 H 2.663615 14.570577 11.724449 11.010649 13.108419 40 H 2.667043 13.135326 11.430815 10.256623 11.029491 41 H 4.586999 10.725051 8.990063 7.847380 8.914841 42 H 10.885325 4.574227 3.829847 4.517606 6.137534 43 H 10.816960 5.148439 2.784122 4.424753 7.181985 36 37 38 39 40 36 H 0.000000 37 H 5.529373 0.000000 38 H 6.592579 2.209897 0.000000 39 H 8.304797 4.652899 2.449318 0.000000 40 H 6.521693 6.307819 4.943704 4.288407 0.000000 41 H 4.095540 4.776702 4.284276 4.943136 2.476075 42 H 2.678932 7.081436 8.471497 10.381565 8.886898 43 H 3.385866 6.143136 7.773425 9.895050 9.165702 41 42 43 41 H 0.000000 42 H 6.528457 0.000000 43 H 6.793453 1.780319 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3366380 0.0584630 0.0557306 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.4821631066 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.4469171260 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-47478.chk" B after Tr= -0.000056 0.000032 -0.000018 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1741. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 2854 2708. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1741. Iteration 1 A^-1*A deviation from orthogonality is 1.69D-15 for 1691 217. Error on total polarization charges = 0.00602 SCF Done: E(RPW6B95D3) = -1756.79213802 A.U. after 5 cycles NFock= 5 Conv=0.59D-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 -0.000000582 -0.000000096 -0.000000142 2 9 -0.000000987 0.000001109 0.000000376 3 9 0.000000471 -0.000000140 0.000000049 4 8 -0.000000904 -0.000000107 -0.000000204 5 1 -0.000000862 0.000000218 -0.000000074 6 7 -0.000001366 -0.000000476 -0.000000537 7 7 -0.000000547 -0.000000544 -0.000000413 8 7 -0.000000702 -0.000000571 -0.000000453 9 7 0.000000344 -0.000000043 0.000000015 10 7 0.000002022 0.000000135 0.000000512 11 6 -0.000000885 -0.000000468 -0.000000465 12 6 -0.000001161 -0.000000547 -0.000000539 13 6 -0.000000404 -0.000000589 -0.000000386 14 6 -0.000000326 -0.000000088 -0.000000205 15 6 -0.000000310 0.000000144 0.000000093 16 6 -0.000000661 0.000000531 0.000000154 17 6 -0.000000638 0.000000801 0.000000286 18 6 -0.000000191 0.000000867 0.000000409 19 6 0.000000161 0.000000553 0.000000282 20 6 0.000000085 0.000000181 0.000000116 21 6 -0.000000016 -0.000000100 -0.000000097 22 6 -0.000000071 -0.000000080 0.000000006 23 6 -0.000000226 -0.000000034 -0.000000085 24 6 0.000000249 -0.000000066 0.000000041 25 6 0.000000602 -0.000000006 0.000000130 26 6 0.000000520 -0.000000033 0.000000087 27 6 0.000000861 -0.000000011 0.000000202 28 6 0.000001339 0.000000080 0.000000343 29 6 0.000001468 0.000000108 0.000000342 30 6 0.000001098 0.000000055 0.000000250 31 6 0.000001726 0.000000095 0.000000412 32 1 -0.000000916 -0.000000450 -0.000000425 33 1 -0.000001389 -0.000000528 -0.000000586 34 1 -0.000001042 0.000000531 0.000000057 35 1 -0.000000132 0.000001089 0.000000566 36 1 0.000000369 -0.000000136 0.000000003 37 1 -0.000000415 -0.000000003 -0.000000127 38 1 0.000000139 -0.000000025 0.000000016 39 1 0.000000797 0.000000014 0.000000172 40 1 0.000001819 0.000000111 0.000000445 41 1 0.000001167 0.000000052 0.000000286 42 1 -0.000000016 -0.000000712 -0.000000376 43 1 -0.000000489 -0.000000817 -0.000000537 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002022 RMS 0.000000593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000085 RMS 0.000000019 Search for a local minimum. Step number 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= 7.73D-12 DEPred=-8.55D-12 R=-9.04D-01 Trust test=-9.04D-01 RLast= 1.32D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 ITU= 0 1 1 0 -1 1 0 Eigenvalues --- 0.00081 0.00372 0.00552 0.00673 0.01100 Eigenvalues --- 0.01194 0.01470 0.01528 0.01617 0.01839 Eigenvalues --- 0.01842 0.01881 0.01964 0.02087 0.02120 Eigenvalues --- 0.02123 0.02125 0.02182 0.02188 0.02217 Eigenvalues --- 0.02227 0.02232 0.02254 0.02259 0.02269 Eigenvalues --- 0.02306 0.02367 0.02429 0.02508 0.02529 Eigenvalues --- 0.02597 0.03418 0.04305 0.05315 0.05441 Eigenvalues --- 0.05609 0.06238 0.06387 0.07213 0.07488 Eigenvalues --- 0.08121 0.08154 0.09309 0.12724 0.13094 Eigenvalues --- 0.15474 0.15733 0.15846 0.15917 0.15981 Eigenvalues --- 0.16001 0.16004 0.16012 0.16038 0.16123 Eigenvalues --- 0.16217 0.16561 0.19825 0.21668 0.22058 Eigenvalues --- 0.22865 0.23066 0.23305 0.23517 0.23676 Eigenvalues --- 0.23926 0.24312 0.24793 0.24914 0.24931 Eigenvalues --- 0.25140 0.25785 0.25865 0.26254 0.26577 Eigenvalues --- 0.27579 0.31097 0.32863 0.34219 0.34692 Eigenvalues --- 0.34914 0.35412 0.35516 0.35799 0.35863 Eigenvalues --- 0.35885 0.35937 0.35979 0.36062 0.36266 Eigenvalues --- 0.36438 0.36523 0.37057 0.38610 0.39818 Eigenvalues --- 0.40581 0.41171 0.41741 0.42349 0.43001 Eigenvalues --- 0.43821 0.44809 0.45062 0.46140 0.46283 Eigenvalues --- 0.46806 0.47258 0.47510 0.47633 0.49530 Eigenvalues --- 0.49825 0.51373 0.52325 0.52675 0.53737 Eigenvalues --- 0.53907 0.54479 0.54582 0.56001 0.57045 Eigenvalues --- 0.60956 0.67492 1.28707 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 67 66 65 64 63 62 61 60 59 58 RFO step: Lambda=-9.37209077D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.45262 0.54738 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002179 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34424 0.00000 -0.00000 0.00000 -0.00000 3.34424 R2 3.19374 -0.00000 -0.00000 0.00000 -0.00000 3.19374 R3 2.53761 0.00000 0.00000 -0.00000 -0.00000 2.53761 R4 2.57882 0.00000 0.00000 0.00000 0.00000 2.57882 R5 1.82276 -0.00000 -0.00000 -0.00000 -0.00000 1.82276 R6 2.66387 0.00000 0.00000 -0.00000 0.00000 2.66387 R7 2.56532 0.00000 0.00000 0.00000 0.00000 2.56532 R8 2.48643 0.00000 0.00000 -0.00000 0.00000 2.48643 R9 2.55376 0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48837 -0.00000 -0.00000 -0.00000 -0.00000 2.48837 R11 2.54294 0.00000 -0.00000 0.00000 -0.00000 2.54294 R12 2.71707 0.00000 0.00000 -0.00000 0.00000 2.71707 R13 2.52435 -0.00000 -0.00000 -0.00000 -0.00000 2.52435 R14 2.53347 0.00000 0.00000 0.00000 0.00000 2.53347 R15 2.18966 0.00000 0.00000 0.00000 0.00000 2.18966 R16 2.03527 -0.00000 -0.00000 -0.00000 -0.00000 2.03527 R17 2.03345 -0.00000 -0.00000 -0.00000 -0.00000 2.03345 R18 2.91675 -0.00000 -0.00000 -0.00000 -0.00000 2.91675 R19 2.04768 -0.00000 -0.00000 -0.00000 -0.00000 2.04768 R20 2.05702 -0.00000 -0.00000 -0.00000 -0.00000 2.05702 R21 2.95420 -0.00000 -0.00000 0.00000 -0.00000 2.95420 R22 2.77511 -0.00000 0.00000 -0.00000 0.00000 2.77511 R23 2.63483 -0.00000 0.00000 0.00000 0.00000 2.63483 R24 2.62753 0.00000 0.00000 0.00000 0.00000 2.62753 R25 2.61390 0.00000 -0.00000 -0.00000 -0.00000 2.61390 R26 2.03921 -0.00000 0.00000 -0.00000 0.00000 2.03921 R27 2.63618 0.00000 0.00000 0.00000 0.00000 2.63618 R28 2.59433 0.00000 0.00000 -0.00000 -0.00000 2.59433 R29 2.04946 -0.00000 -0.00000 -0.00000 -0.00000 2.04946 R30 2.57046 0.00000 0.00000 -0.00000 -0.00000 2.57046 R31 2.61316 0.00000 0.00000 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0.00000 -0.00583 D95 -0.00119 0.00000 0.00000 -0.00000 0.00000 -0.00119 D96 3.14154 0.00000 0.00000 -0.00000 0.00000 3.14154 D97 3.13796 0.00000 0.00000 0.00000 0.00000 3.13796 D98 -0.00250 0.00000 0.00000 0.00000 0.00000 -0.00250 D99 0.00142 0.00000 -0.00000 -0.00000 -0.00000 0.00142 D100 -3.14100 0.00000 -0.00000 0.00000 -0.00000 -3.14100 D101 -3.14131 0.00000 0.00000 -0.00000 0.00000 -3.14131 D102 -0.00054 0.00000 0.00000 0.00000 0.00000 -0.00054 D103 0.00073 -0.00000 -0.00000 0.00000 -0.00000 0.00073 D104 3.14114 0.00000 -0.00000 -0.00000 -0.00000 3.14114 D105 -3.14003 -0.00000 -0.00000 0.00000 -0.00000 -3.14003 D106 0.00038 0.00000 -0.00000 -0.00000 -0.00000 0.00038 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=-9.284439D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230421 5.330083 7.763597 2 9 0 -0.203581 7.355433 1.467818 3 9 0 3.054936 10.102380 4.835541 4 8 0 2.795743 5.892481 5.092401 5 1 0 1.848583 5.713662 5.056489 6 7 0 4.825374 6.250010 1.486282 7 7 0 4.794779 8.246444 2.543002 8 7 0 4.713262 7.233241 3.433530 9 7 0 1.924307 7.702738 8.770838 10 7 0 -0.168176 9.200036 15.905341 11 6 0 4.864256 7.603937 1.395708 12 6 0 4.719669 6.055152 2.783236 13 6 0 4.478087 7.503267 4.826039 14 6 0 2.992693 7.285280 5.184378 15 6 0 2.086295 8.055940 4.170265 16 6 0 1.291248 7.347095 3.270551 17 6 0 0.557314 8.048035 2.330703 18 6 0 0.529601 9.442646 2.312422 19 6 0 1.357719 10.111256 3.179560 20 6 0 2.141002 9.441473 4.067298 21 6 0 2.641613 7.810411 6.510102 22 6 0 2.259318 7.094468 7.629692 23 6 0 1.765547 5.490817 9.380487 24 6 0 1.654980 6.829082 9.751420 25 6 0 1.266452 7.316553 11.080808 26 6 0 1.070465 6.442318 12.152844 27 6 0 0.701242 6.922706 13.394988 28 6 0 0.523251 8.296111 13.582259 29 6 0 0.719708 9.179046 12.516709 30 6 0 1.088502 8.688658 11.278694 31 6 0 0.141665 8.795878 14.864533 32 1 0 4.952240 8.129953 0.460008 33 1 0 4.647783 5.110993 3.294407 34 1 0 1.281010 6.268623 3.235137 35 1 0 -0.185320 9.941266 1.667083 36 1 0 2.660966 8.883476 6.635186 37 1 0 1.585626 4.618594 9.986065 38 1 0 1.211419 5.378267 12.027263 39 1 0 0.551815 6.243777 14.221567 40 1 0 0.581620 10.239931 12.665837 41 1 0 1.242843 9.360575 10.447625 42 1 0 4.763426 8.531819 5.012635 43 1 0 5.075300 6.832093 5.440655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.047215 0.000000 3 F 5.659342 5.431870 0.000000 4 O 2.787682 4.926842 4.225684 0.000000 5 H 2.760682 4.448073 4.556858 0.964561 0.000000 6 N 6.854541 5.149047 5.403030 4.153471 4.679245 7 N 6.506589 5.189752 3.424512 4.004587 4.627383 8 N 5.341909 5.296631 3.598283 2.868164 3.626225 9 N 2.595714 7.614633 4.745858 4.191340 4.214089 10 N 9.328333 14.554927 11.564738 11.689500 11.572368 11 C 7.256550 5.074438 4.620422 4.568738 5.105756 12 C 5.614808 5.259225 4.833564 3.010015 3.677965 13 C 4.289986 5.763464 2.963247 2.344325 3.189057 14 C 3.325090 4.902439 2.839298 1.409658 1.948159 15 C 4.512549 3.610743 2.359825 2.456462 2.515585 16 C 5.013766 2.341886 3.626484 2.774625 2.483607 17 C 6.301023 1.342844 4.090558 4.157398 3.813999 18 C 7.037135 2.367988 3.630247 5.046518 4.814036 19 C 6.680914 3.600317 2.371265 4.850251 4.806521 20 C 5.529390 4.075037 1.364651 3.751648 3.867892 21 C 2.809333 5.807475 2.868469 2.389997 2.671749 22 C 1.769695 6.640984 4.181845 2.858387 2.949017 23 C 1.690052 8.364484 6.601937 4.428355 4.330533 24 C 2.555302 8.505843 6.069615 4.887231 4.829494 25 C 3.984870 9.724819 7.068442 6.342534 6.261035 26 C 4.674190 10.799387 8.418855 7.288949 7.175978 27 C 6.048752 11.969267 9.429440 8.624457 8.503455 28 C 6.750450 12.172627 9.283163 9.111495 9.006347 29 C 6.299908 11.236371 8.081224 8.380441 8.302899 30 C 4.993987 9.985002 6.883292 7.000250 6.938599 31 C 8.173000 13.478355 10.524960 10.534155 10.421677 32 H 8.281907 5.310183 5.160960 5.578155 6.049693 33 H 5.085793 5.648864 5.461336 2.696952 3.362092 34 H 4.721143 2.551192 4.517277 2.425970 1.986818 35 H 8.016626 2.593563 4.534792 6.083765 5.787700 36 H 3.753036 6.102642 2.208996 3.368145 3.633177 37 H 2.421021 9.124258 7.665421 5.199531 5.056583 38 H 4.384009 10.835742 8.799811 7.132098 7.007864 39 H 6.734830 12.824372 10.452365 9.407460 9.271531 40 H 7.131417 11.590190 8.212780 9.008862 8.943963 41 H 4.942082 9.313950 5.943858 6.566399 6.536913 42 H 4.922907 6.214561 2.327437 3.293059 4.054656 43 H 3.968051 6.627511 3.891376 2.490086 3.436593 6 7 8 9 10 6 N 0.000000 7 N 2.259058 0.000000 8 N 2.184281 1.351394 0.000000 9 N 7.974419 6.879038 6.040328 0.000000 10 N 15.541797 14.286090 13.536721 7.584294 0.000000 11 C 1.357510 1.316787 2.076760 7.940126 15.440284 12 C 1.315764 2.205701 1.345666 6.810283 14.351688 13 C 3.584025 2.421747 1.437812 4.703511 12.133331 14 C 4.255163 3.338894 2.455308 3.765424 11.340037 15 C 4.238832 3.165464 2.849662 4.616954 12.004316 16 C 4.108194 3.689565 3.427785 5.548009 12.853064 17 C 4.707683 4.247417 4.376303 6.592666 13.642736 18 C 5.415634 4.435742 4.862240 6.832541 13.612980 19 C 5.459033 3.961832 4.427996 6.114276 12.849287 20 C 4.904379 3.285438 3.448837 5.019307 12.063576 21 C 5.695825 4.534769 3.753685 2.374247 9.904368 22 C 6.711129 5.799140 4.863012 1.335828 8.877640 23 C 8.500435 7.970002 6.862315 2.299885 7.750568 24 C 8.871258 7.989276 7.030802 1.340654 6.842227 25 C 10.288750 9.284822 8.388582 2.432668 5.374177 26 C 11.309813 10.463004 9.482720 3.708864 4.818763 27 C 12.620549 11.673685 10.743528 4.846349 3.499141 28 C 13.000286 11.836959 11.030983 5.046268 2.586864 29 C 12.128729 10.814378 10.111320 4.202630 3.503085 30 C 10.761159 9.499703 8.763774 2.821339 4.821474 31 C 14.401256 13.182316 12.410043 6.442506 1.158718 32 H 2.145581 2.092183 3.114969 8.855551 16.307116 33 H 2.144345 3.227579 2.127810 6.642722 14.104942 34 H 3.952386 4.091137 3.570742 5.754520 13.085389 35 H 6.226163 5.333014 5.869399 7.741115 14.257549 36 H 6.175032 4.658856 4.145576 2.549081 9.697424 37 H 9.241417 8.880267 7.717137 3.332180 7.687864 38 H 11.177338 10.536513 9.463408 4.063949 5.616822 39 H 13.433199 12.585797 11.605104 5.807129 3.477492 40 H 12.606005 11.144347 10.552069 4.838510 3.483958 41 H 10.139813 8.737310 8.109679 2.454471 5.639452 42 H 4.200672 2.486263 2.045090 4.782474 11.975737 43 H 4.004790 3.236583 2.078591 4.666573 11.941979 11 12 13 14 15 11 C 0.000000 12 C 2.084437 0.000000 13 C 3.453467 2.515639 0.000000 14 C 4.237725 3.203301 1.543477 0.000000 15 C 3.952157 3.586316 2.540896 1.563297 0.000000 16 C 4.043191 3.696033 3.549630 2.561537 1.394291 17 C 4.429581 4.636978 4.679309 3.828358 2.392036 18 C 4.796920 5.408645 5.066556 4.355362 2.792459 19 C 4.665253 5.283159 4.387390 3.831263 2.395129 20 C 4.234388 4.445842 3.129584 2.573405 1.390431 21 C 5.580305 4.613976 2.510586 1.468524 2.417333 22 C 6.775532 5.533683 3.598684 2.560042 3.594719 23 C 8.821790 7.250450 5.670170 4.725814 5.816283 24 C 8.984307 7.651592 5.716978 4.780739 5.730663 25 C 10.335761 9.075546 7.033605 6.144004 6.998174 26 C 11.465522 10.062611 8.149821 7.277711 8.207147 27 C 12.719178 11.380232 9.382350 8.532076 9.396707 28 C 12.955132 11.800453 9.640576 8.811602 9.543920 29 C 11.972256 10.977199 8.722388 7.906699 8.531826 30 C 10.635148 9.606952 7.384524 6.537286 7.205948 31 C 14.322460 13.207098 11.011211 10.203709 10.894791 32 H 1.077018 3.123504 4.436190 5.183914 4.688830 33 H 3.141129 1.076057 2.845640 3.322474 4.000132 34 H 4.243373 3.474789 3.778440 2.786214 2.171969 35 H 5.570903 6.356618 6.137605 5.433727 3.870479 36 H 5.826135 5.203383 2.912030 2.183831 2.662874 37 H 9.667261 7.985403 6.581302 5.669855 6.774182 38 H 11.459791 9.910500 8.188063 7.323573 8.346722 39 H 13.599627 12.175467 10.260501 9.418779 10.327983 40 H 12.341201 11.502244 9.172470 8.397349 8.899922 41 H 9.906443 9.041957 6.746749 5.922043 6.466740 42 H 3.735410 3.332568 1.083584 2.172291 2.846590 43 H 4.123334 2.791412 1.088527 2.146697 3.470712 16 17 18 19 20 16 C 0.000000 17 C 1.383217 0.000000 18 C 2.426819 1.395005 0.000000 19 C 2.766457 2.370251 1.372861 0.000000 20 C 2.396520 2.732306 2.382478 1.360228 0.000000 21 C 3.540175 4.676339 4.974465 4.246738 2.979642 22 C 4.472482 5.646716 6.064588 5.451382 4.267679 23 C 6.403285 7.595963 8.191585 7.743790 6.631639 24 C 6.511705 7.599853 7.964665 7.351896 6.274556 25 C 7.810357 8.809216 9.052504 8.381433 7.380342 26 C 8.930986 9.965747 10.301865 9.698631 8.690055 27 C 10.150490 11.122297 11.366742 10.721603 9.768465 28 C 10.383727 11.254342 11.328010 10.592791 9.719231 29 C 9.443207 10.249892 10.209462 9.405234 8.572135 30 C 8.122270 8.986607 9.015260 8.227529 7.326577 31 C 11.740568 12.562999 12.574749 11.821489 10.999747 32 H 4.681333 4.777194 4.971351 4.923627 4.757697 33 H 4.033242 5.127073 6.056973 5.986680 5.063039 34 H 1.079101 2.123215 3.389754 3.843800 3.391025 35 H 3.388375 2.139210 1.084526 2.167361 3.379733 36 H 3.944283 4.863321 4.851977 3.891947 2.678764 37 H 7.254620 8.451217 9.125320 8.749274 7.655091 38 H 8.975671 10.078631 10.552829 10.035160 8.985256 39 H 11.031266 12.026971 12.331302 11.727437 10.763827 40 H 9.856139 10.565037 10.384198 9.518841 8.775197 41 H 7.454317 8.250887 8.166822 7.307631 6.443742 42 H 4.061336 5.011804 5.103531 4.177754 2.932276 43 H 4.392451 5.618053 6.104441 5.448474 4.159938 21 22 23 24 25 21 C 0.000000 22 C 1.382826 0.000000 23 C 3.793036 2.425034 0.000000 24 C 3.527406 2.222022 1.393115 0.000000 25 C 4.798575 3.597958 2.544308 1.468283 0.000000 26 C 6.015042 4.722031 3.012384 2.501616 1.397126 27 C 7.207962 5.974591 4.393093 3.767489 2.414540 28 C 7.398565 6.315926 5.202678 4.255386 2.787317 29 C 6.453388 5.531618 4.953050 3.747518 2.414461 30 C 5.091458 4.150598 3.779916 2.472142 1.397675 31 C 8.775956 7.728012 6.605693 5.683514 4.215462 32 H 6.484191 7.728417 9.833361 9.944572 11.271559 33 H 4.653199 5.332320 6.744769 7.321319 8.770743 34 H 3.867007 4.577251 6.213300 6.551024 7.915361 35 H 5.998910 7.045085 9.116413 8.856009 9.880029 36 H 1.080505 2.085884 4.455175 3.865676 4.915635 37 H 4.835817 3.483720 1.076972 2.223989 2.929048 38 H 6.196761 4.835501 2.706501 2.735155 2.157721 39 H 8.141762 6.862365 5.047390 4.641311 3.394984 40 H 6.931033 6.170199 5.894853 4.613006 3.395210 41 H 4.456866 3.756222 4.048090 2.657633 2.139977 42 H 2.695353 3.896861 6.108445 5.917587 7.108335 43 H 2.832606 3.576379 5.317496 5.502844 6.823002 26 27 28 29 30 26 C 0.000000 27 C 1.382035 0.000000 28 C 2.404001 1.397495 0.000000 29 C 2.783004 2.421319 1.397700 0.000000 30 C 2.410499 2.783389 2.404165 1.381727 0.000000 31 C 3.708796 2.445702 1.428146 2.448107 3.710288 32 H 12.435381 13.669021 13.850524 12.821036 11.501504 33 H 9.645804 10.994509 11.532416 10.818026 9.445475 34 H 8.921884 10.197379 10.571085 9.743367 8.401931 35 H 11.125234 12.142547 12.049067 10.913956 9.776233 36 H 6.239671 7.306165 7.292231 6.200658 4.906400 37 H 2.878592 4.208542 5.252179 5.286937 4.299237 38 H 1.080668 2.125146 3.377189 3.863581 3.396197 39 H 2.141969 1.080049 2.149792 3.398608 3.863415 40 H 3.863159 3.398522 2.149807 1.080178 2.141855 41 H 3.384334 3.863093 3.387746 2.141900 1.079801 42 H 8.305816 9.452747 9.564157 8.548783 7.265891 43 H 7.825862 9.078106 9.441939 8.634229 7.309179 31 32 33 34 35 31 C 0.000000 32 H 15.201165 0.000000 33 H 12.951883 4.152184 0.000000 34 H 11.955249 4.964254 3.560727 0.000000 35 H 13.251095 5.579642 7.024144 4.254083 0.000000 36 H 8.606782 6.629522 5.416629 4.505782 5.822569 37 H 6.582870 10.696237 7.375469 6.956322 10.033571 38 H 4.568866 12.464626 9.388440 8.837367 11.406365 39 H 2.663615 14.570583 11.724460 11.010631 13.108389 40 H 2.667043 13.135318 11.430808 10.256634 11.029505 41 H 4.586999 10.725043 8.990054 7.847395 8.914862 42 H 10.885325 4.574227 3.829846 4.517607 6.137535 43 H 10.816963 5.148439 2.784121 4.424753 7.181986 36 37 38 39 40 36 H 0.000000 37 H 5.529373 0.000000 38 H 6.592585 2.209892 0.000000 39 H 8.304800 4.652898 2.449317 0.000000 40 H 6.521686 6.307824 4.943704 4.288407 0.000000 41 H 4.095532 4.776706 4.284276 4.943136 2.476075 42 H 2.678932 7.081437 8.471520 10.381582 8.886881 43 H 3.385866 6.143139 7.773455 9.895072 9.165685 41 42 43 41 H 0.000000 42 H 6.528435 0.000000 43 H 6.793430 1.780319 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3366377 0.0584630 0.0557307 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.4822343223 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.4469883428 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-47478.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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2998. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1765 237. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1135. Iteration 1 A^-1*A deviation from orthogonality is 1.64D-15 for 3416 2619. Error on total polarization charges = 0.00602 SCF Done: E(RPW6B95D3) = -1756.79213802 A.U. after 5 cycles NFock= 5 Conv=0.82D-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 -0.000000578 -0.000000074 -0.000000149 2 9 -0.000000994 0.000001115 0.000000375 3 9 0.000000420 -0.000000161 0.000000001 4 8 -0.000000852 -0.000000090 -0.000000224 5 1 -0.000000896 0.000000233 -0.000000074 6 7 -0.000001336 -0.000000481 -0.000000536 7 7 -0.000000523 -0.000000528 -0.000000393 8 7 -0.000000700 -0.000000581 -0.000000453 9 7 0.000000343 -0.000000087 0.000000079 10 7 0.000002023 0.000000130 0.000000505 11 6 -0.000000924 -0.000000486 -0.000000457 12 6 -0.000001184 -0.000000532 -0.000000534 13 6 -0.000000362 -0.000000591 -0.000000396 14 6 -0.000000405 -0.000000172 -0.000000132 15 6 -0.000000298 0.000000238 0.000000050 16 6 -0.000000695 0.000000517 0.000000120 17 6 -0.000000642 0.000000770 0.000000296 18 6 -0.000000213 0.000000788 0.000000365 19 6 0.000000216 0.000000619 0.000000354 20 6 0.000000158 0.000000187 0.000000163 21 6 -0.000000004 -0.000000124 -0.000000036 22 6 -0.000000028 -0.000000075 -0.000000071 23 6 -0.000000251 -0.000000012 -0.000000085 24 6 0.000000240 -0.000000020 0.000000028 25 6 0.000000619 -0.000000003 0.000000119 26 6 0.000000526 0.000000002 0.000000094 27 6 0.000000887 0.000000020 0.000000197 28 6 0.000001351 0.000000064 0.000000311 29 6 0.000001445 0.000000075 0.000000339 30 6 0.000001077 0.000000030 0.000000260 31 6 0.000001719 0.000000105 0.000000429 32 1 -0.000000913 -0.000000445 -0.000000435 33 1 -0.000001395 -0.000000540 -0.000000587 34 1 -0.000001037 0.000000523 0.000000059 35 1 -0.000000153 0.000001118 0.000000535 36 1 0.000000366 -0.000000146 -0.000000000 37 1 -0.000000421 -0.000000011 -0.000000115 38 1 0.000000163 -0.000000038 0.000000014 39 1 0.000000808 0.000000017 0.000000181 40 1 0.000001805 0.000000109 0.000000446 41 1 0.000001151 0.000000049 0.000000280 42 1 -0.000000021 -0.000000691 -0.000000374 43 1 -0.000000492 -0.000000821 -0.000000543 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002023 RMS 0.000000593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000107 RMS 0.000000014 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= 2.36D-11 DEPred=-9.28D-12 R=-2.55D+00 Trust test=-2.55D+00 RLast= 7.24D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 0 0 0 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 0 0 1 1 0 -1 1 0 Eigenvalues --- 0.00089 0.00354 0.00557 0.00670 0.01092 Eigenvalues --- 0.01190 0.01466 0.01532 0.01617 0.01840 Eigenvalues --- 0.01849 0.01881 0.01965 0.02087 0.02120 Eigenvalues --- 0.02123 0.02141 0.02182 0.02188 0.02217 Eigenvalues --- 0.02227 0.02232 0.02254 0.02259 0.02273 Eigenvalues --- 0.02306 0.02366 0.02428 0.02508 0.02528 Eigenvalues --- 0.02598 0.03420 0.04305 0.05306 0.05443 Eigenvalues --- 0.05609 0.06234 0.06387 0.07189 0.07481 Eigenvalues --- 0.08119 0.08150 0.09307 0.12724 0.13096 Eigenvalues --- 0.15470 0.15723 0.15842 0.15916 0.15980 Eigenvalues --- 0.16001 0.16004 0.16011 0.16036 0.16122 Eigenvalues --- 0.16214 0.16573 0.19815 0.21605 0.22058 Eigenvalues --- 0.22862 0.23067 0.23312 0.23521 0.23679 Eigenvalues --- 0.23927 0.24323 0.24793 0.24912 0.24930 Eigenvalues --- 0.25144 0.25797 0.25867 0.26254 0.26594 Eigenvalues --- 0.27579 0.31090 0.32867 0.34252 0.34681 Eigenvalues --- 0.34917 0.35410 0.35515 0.35798 0.35862 Eigenvalues --- 0.35884 0.35936 0.35979 0.36060 0.36266 Eigenvalues --- 0.36438 0.36526 0.37058 0.38578 0.39836 Eigenvalues --- 0.40535 0.41168 0.41750 0.42341 0.43001 Eigenvalues --- 0.43818 0.44828 0.45058 0.46145 0.46292 Eigenvalues --- 0.46807 0.47259 0.47504 0.47651 0.49550 Eigenvalues --- 0.49818 0.51355 0.52325 0.52677 0.53701 Eigenvalues --- 0.53906 0.54477 0.54585 0.56008 0.57043 Eigenvalues --- 0.60946 0.67536 1.28706 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 68 67 66 65 64 63 62 61 60 59 RFO step: Lambda=-2.37722328D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.89953897D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002003 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34424 -0.00000 0.00000 0.00000 0.00000 3.34424 R2 3.19374 -0.00000 0.00000 -0.00000 -0.00000 3.19374 R3 2.53761 0.00000 0.00000 0.00000 0.00000 2.53761 R4 2.57882 -0.00000 0.00000 0.00000 0.00000 2.57882 R5 1.82276 -0.00000 0.00000 0.00000 0.00000 1.82276 R6 2.66387 0.00000 0.00000 -0.00000 -0.00000 2.66387 R7 2.56532 0.00000 0.00000 -0.00000 -0.00000 2.56532 R8 2.48643 -0.00000 0.00000 -0.00000 -0.00000 2.48643 R9 2.55376 0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48837 0.00000 0.00000 0.00000 0.00000 2.48837 R11 2.54294 -0.00000 0.00000 0.00000 0.00000 2.54294 R12 2.71707 0.00000 0.00000 -0.00000 -0.00000 2.71707 R13 2.52435 -0.00000 0.00000 0.00000 0.00000 2.52435 R14 2.53347 -0.00000 0.00000 -0.00000 -0.00000 2.53347 R15 2.18966 0.00000 0.00000 -0.00000 -0.00000 2.18966 R16 2.03527 0.00000 0.00000 0.00000 0.00000 2.03527 R17 2.03345 -0.00000 0.00000 -0.00000 -0.00000 2.03345 R18 2.91675 0.00000 0.00000 0.00000 0.00000 2.91675 R19 2.04768 0.00000 0.00000 0.00000 0.00000 2.04768 R20 2.05702 -0.00000 0.00000 0.00000 0.00000 2.05702 R21 2.95420 0.00000 0.00000 0.00000 0.00000 2.95420 R22 2.77511 -0.00000 0.00000 0.00000 0.00000 2.77511 R23 2.63483 0.00000 0.00000 -0.00000 -0.00000 2.63483 R24 2.62753 0.00000 0.00000 -0.00000 -0.00000 2.62753 R25 2.61390 0.00000 0.00000 0.00000 0.00000 2.61390 R26 2.03921 0.00000 0.00000 0.00000 0.00000 2.03921 R27 2.63618 0.00000 0.00000 -0.00000 -0.00000 2.63618 R28 2.59433 0.00000 0.00000 0.00000 0.00000 2.59433 R29 2.04946 0.00000 0.00000 0.00000 0.00000 2.04946 R30 2.57046 0.00000 0.00000 0.00000 0.00000 2.57046 R31 2.61316 -0.00000 0.00000 -0.00000 -0.00000 2.61316 R32 2.04186 -0.00000 0.00000 -0.00000 -0.00000 2.04186 R33 2.63261 -0.00000 0.00000 -0.00000 -0.00000 2.63261 R34 2.03518 -0.00000 0.00000 -0.00000 -0.00000 2.03518 R35 2.77465 -0.00000 0.00000 -0.00000 -0.00000 2.77465 R36 2.64018 -0.00000 0.00000 -0.00000 -0.00000 2.64018 R37 2.64122 -0.00000 0.00000 -0.00000 -0.00000 2.64122 R38 2.61167 -0.00000 0.00000 0.00000 0.00000 2.61167 R39 2.04217 -0.00000 0.00000 0.00000 0.00000 2.04217 R40 2.64088 -0.00000 0.00000 -0.00000 -0.00000 2.64088 R41 2.04100 -0.00000 0.00000 0.00000 0.00000 2.04100 R42 2.64127 -0.00000 0.00000 0.00000 0.00000 2.64127 R43 2.69881 0.00000 0.00000 0.00000 0.00000 2.69881 R44 2.61109 -0.00000 0.00000 -0.00000 -0.00000 2.61109 R45 2.04124 -0.00000 0.00000 0.00000 0.00000 2.04124 R46 2.04053 -0.00000 0.00000 0.00000 0.00000 2.04053 A1 1.55286 -0.00000 0.00000 -0.00000 -0.00000 1.55286 A2 1.89948 -0.00000 0.00000 -0.00000 -0.00000 1.89948 A3 1.78828 -0.00000 0.00000 -0.00000 -0.00000 1.78828 A4 1.78391 -0.00000 0.00000 -0.00000 -0.00000 1.78391 A5 1.91521 0.00000 0.00000 0.00000 0.00000 1.91521 A6 2.10281 0.00000 0.00000 -0.00000 -0.00000 2.10281 A7 2.25650 -0.00000 0.00000 0.00000 0.00000 2.25650 A8 1.95894 -0.00000 0.00000 -0.00000 -0.00000 1.95894 A9 2.01197 0.00000 0.00000 0.00000 0.00000 2.01197 A10 2.15007 0.00000 0.00000 -0.00000 -0.00000 2.15007 A11 2.12112 -0.00000 0.00000 -0.00000 -0.00000 2.12112 A12 1.92524 0.00000 0.00000 0.00000 0.00000 1.92524 A13 2.21875 -0.00000 0.00000 -0.00000 -0.00000 2.21875 A14 2.13919 -0.00000 0.00000 0.00000 0.00000 2.13919 A15 1.93450 -0.00000 0.00000 0.00000 0.00000 1.93450 A16 1.87756 0.00000 0.00000 -0.00000 -0.00000 1.87756 A17 1.91910 0.00000 0.00000 0.00000 0.00000 1.91910 A18 1.92570 0.00000 0.00000 -0.00000 -0.00000 1.92570 A19 1.88581 -0.00000 0.00000 0.00000 0.00000 1.88581 A20 1.92151 0.00000 0.00000 0.00000 0.00000 1.92151 A21 1.83263 -0.00000 0.00000 0.00000 0.00000 1.83263 A22 1.94308 0.00000 0.00000 0.00000 0.00000 1.94308 A23 1.95931 -0.00000 0.00000 -0.00000 -0.00000 1.95931 A24 1.91532 -0.00000 0.00000 -0.00000 -0.00000 1.91532 A25 1.97051 0.00000 0.00000 -0.00000 -0.00000 1.97051 A26 1.84494 0.00000 0.00000 0.00000 0.00000 1.84495 A27 2.09276 0.00000 0.00000 -0.00000 -0.00000 2.09276 A28 2.11351 -0.00000 0.00000 0.00000 0.00000 2.11351 A29 2.07288 0.00000 0.00000 0.00000 0.00000 2.07288 A30 2.07531 0.00000 0.00000 -0.00000 -0.00000 2.07531 A31 2.13493 -0.00000 0.00000 -0.00000 -0.00000 2.13493 A32 2.07045 -0.00000 0.00000 0.00000 0.00000 2.07045 A33 2.06678 0.00000 0.00000 0.00000 0.00000 2.06678 A34 2.08972 0.00000 0.00000 -0.00000 -0.00000 2.08972 A35 2.12474 -0.00000 0.00000 0.00000 0.00000 2.12474 A36 2.05626 0.00000 0.00000 0.00000 0.00000 2.05626 A37 2.07205 -0.00000 0.00000 0.00000 0.00000 2.07205 A38 2.15264 -0.00000 0.00000 -0.00000 -0.00000 2.15264 A39 2.11738 -0.00000 0.00000 -0.00000 -0.00000 2.11738 A40 2.05698 -0.00000 0.00000 -0.00000 -0.00000 2.05698 A41 2.11133 -0.00000 0.00000 -0.00000 -0.00000 2.11133 A42 2.11337 0.00000 0.00000 0.00000 0.00000 2.11337 A43 2.22921 -0.00000 0.00000 -0.00000 -0.00000 2.22921 A44 2.04357 0.00000 0.00000 0.00000 0.00000 2.04357 A45 2.01020 0.00000 0.00000 0.00000 0.00000 2.01020 A46 1.96628 0.00000 0.00000 0.00000 0.00000 1.96628 A47 2.19193 -0.00000 0.00000 -0.00000 -0.00000 2.19193 A48 2.12377 0.00000 0.00000 -0.00000 -0.00000 2.12377 A49 1.94758 0.00000 0.00000 -0.00000 -0.00000 1.94758 A50 2.10236 -0.00000 0.00000 0.00000 0.00000 2.10236 A51 2.23321 -0.00000 0.00000 -0.00000 -0.00000 2.23321 A52 1.99908 0.00000 0.00000 0.00000 0.00000 1.99908 A53 2.09328 0.00000 0.00000 0.00000 0.00000 2.09328 A54 2.19076 -0.00000 0.00000 -0.00000 -0.00000 2.19076 A55 2.12246 -0.00000 0.00000 -0.00000 -0.00000 2.12246 A56 2.08037 0.00000 0.00000 0.00000 0.00000 2.08037 A57 2.08036 0.00000 0.00000 0.00000 0.00000 2.08036 A58 2.10554 0.00000 0.00000 -0.00000 -0.00000 2.10554 A59 2.10442 0.00000 0.00000 -0.00000 -0.00000 2.10442 A60 2.07321 -0.00000 0.00000 0.00000 0.00000 2.07321 A61 2.08986 -0.00000 0.00000 -0.00000 -0.00000 2.08986 A62 2.10170 0.00000 0.00000 0.00000 0.00000 2.10170 A63 2.09162 0.00000 0.00000 -0.00000 -0.00000 2.09162 A64 2.09527 -0.00000 0.00000 0.00000 0.00000 2.09527 A65 2.09238 -0.00000 0.00000 -0.00000 -0.00000 2.09238 A66 2.09554 0.00000 0.00000 -0.00000 -0.00000 2.09554 A67 2.09022 -0.00000 0.00000 -0.00000 -0.00000 2.09022 A68 2.09117 -0.00000 0.00000 -0.00000 -0.00000 2.09117 A69 2.10179 0.00000 0.00000 0.00000 0.00000 2.10179 A70 2.10512 0.00000 0.00000 -0.00000 -0.00000 2.10512 A71 2.07568 0.00000 0.00000 0.00000 0.00000 2.07568 A72 2.10239 -0.00000 0.00000 0.00000 0.00000 2.10239 A73 3.14039 -0.00000 0.00000 -0.00000 -0.00000 3.14039 A74 3.14133 0.00000 0.00000 -0.00000 -0.00000 3.14133 D1 -0.00331 -0.00000 0.00000 -0.00000 -0.00000 -0.00331 D2 3.08612 -0.00000 0.00000 -0.00000 -0.00000 3.08612 D3 -0.00231 0.00000 0.00000 -0.00000 -0.00000 -0.00231 D4 3.13036 0.00000 0.00000 -0.00000 -0.00000 3.13036 D5 -2.86312 0.00000 0.00000 -0.00000 -0.00000 -2.86312 D6 -0.79163 -0.00000 0.00000 -0.00000 -0.00000 -0.79163 D7 1.27285 0.00000 0.00000 0.00000 0.00000 1.27285 D8 0.00408 0.00000 0.00000 0.00000 0.00000 0.00408 D9 3.13865 -0.00000 0.00000 0.00000 0.00000 3.13865 D10 -0.01312 -0.00000 0.00000 -0.00000 -0.00000 -0.01312 D11 3.13016 -0.00000 0.00000 -0.00000 -0.00000 3.13016 D12 -0.01427 -0.00000 0.00000 0.00000 0.00000 -0.01427 D13 -3.02741 0.00000 0.00000 0.00000 0.00000 -3.02741 D14 0.00631 -0.00000 0.00000 -0.00000 -0.00000 0.00631 D15 -3.12838 0.00000 0.00000 0.00000 0.00000 -3.12838 D16 0.01816 0.00000 0.00000 0.00000 0.00000 0.01816 D17 -3.12503 0.00000 0.00000 -0.00000 -0.00000 -3.12503 D18 3.01664 0.00000 0.00000 0.00000 0.00000 3.01664 D19 -0.12655 0.00000 0.00000 -0.00000 -0.00000 -0.12655 D20 1.74106 0.00000 0.00000 0.00000 0.00000 1.74106 D21 -0.36561 0.00000 0.00000 0.00000 0.00000 -0.36561 D22 -2.45820 -0.00000 0.00000 0.00000 0.00000 -2.45820 D23 -1.24411 0.00000 0.00000 0.00000 0.00000 -1.24411 D24 2.93240 0.00000 0.00000 0.00000 0.00000 2.93240 D25 0.83981 -0.00000 0.00000 0.00000 0.00000 0.83981 D26 0.00822 0.00000 0.00000 0.00000 0.00000 0.00822 D27 -3.08352 0.00000 0.00000 0.00000 0.00000 -3.08352 D28 -0.01022 -0.00000 0.00000 -0.00000 -0.00000 -0.01022 D29 -3.14069 -0.00000 0.00000 0.00000 0.00000 -3.14069 D30 1.21083 -0.00000 0.00000 -0.00000 -0.00000 1.21083 D31 -0.87924 -0.00000 0.00000 -0.00000 -0.00000 -0.87924 D32 -2.93236 -0.00000 0.00000 -0.00000 -0.00000 -2.93236 D33 -2.99446 0.00000 0.00000 -0.00000 -0.00000 -2.99446 D34 1.19865 -0.00000 0.00000 -0.00000 -0.00000 1.19865 D35 -0.85447 0.00000 0.00000 -0.00000 -0.00000 -0.85447 D36 -0.89297 0.00000 0.00000 -0.00000 -0.00000 -0.89297 D37 -2.98304 -0.00000 0.00000 -0.00000 -0.00000 -2.98304 D38 1.24702 0.00000 0.00000 -0.00000 -0.00000 1.24702 D39 -0.07081 0.00000 0.00000 -0.00000 -0.00000 -0.07081 D40 -3.11477 0.00000 0.00000 -0.00000 -0.00000 -3.11477 D41 1.95042 -0.00000 0.00000 -0.00000 -0.00000 1.95042 D42 -1.09354 0.00000 0.00000 -0.00000 -0.00000 -1.09354 D43 -2.20289 -0.00000 0.00000 -0.00000 -0.00000 -2.20289 D44 1.03634 0.00000 0.00000 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-3.10264 0.00000 0.00000 -0.00000 -0.00000 -3.10264 D64 0.10828 0.00000 0.00000 -0.00000 -0.00000 0.10828 D65 0.10687 -0.00000 0.00000 -0.00000 -0.00000 0.10687 D66 -2.96539 -0.00000 0.00000 -0.00000 -0.00000 -2.96539 D67 -0.04617 0.00000 0.00000 0.00000 0.00000 -0.04617 D68 3.02264 0.00000 0.00000 0.00000 0.00000 3.02264 D69 3.03001 0.00000 0.00000 0.00000 0.00000 3.03001 D70 -0.05150 -0.00000 0.00000 0.00000 0.00000 -0.05150 D71 0.09394 0.00000 0.00000 -0.00000 -0.00000 0.09394 D72 -3.10423 0.00000 0.00000 -0.00000 -0.00000 -3.10423 D73 -3.07043 0.00000 0.00000 0.00000 0.00000 -3.07043 D74 0.01459 0.00000 0.00000 -0.00000 -0.00000 0.01459 D75 0.00762 -0.00000 0.00000 0.00000 0.00000 0.00763 D76 3.13738 -0.00000 0.00000 -0.00000 -0.00000 3.13737 D77 -3.12421 -0.00000 0.00000 0.00000 0.00000 -3.12421 D78 0.00554 0.00000 0.00000 0.00000 0.00000 0.00554 D79 -3.06106 0.00000 0.00000 0.00003 0.00003 -3.06103 D80 0.08038 0.00000 0.00000 0.00003 0.00003 0.08041 D81 0.09296 0.00000 0.00000 0.00003 0.00003 0.09299 D82 -3.04878 0.00000 0.00000 0.00003 0.00003 -3.04875 D83 -3.13844 -0.00000 0.00000 0.00000 0.00000 -3.13844 D84 0.01037 0.00000 0.00000 0.00000 0.00000 0.01038 D85 0.00330 -0.00000 0.00000 0.00000 0.00000 0.00331 D86 -3.13107 0.00000 0.00000 0.00000 0.00000 -3.13106 D87 3.13867 -0.00000 0.00000 -0.00000 -0.00000 3.13867 D88 -0.00176 0.00000 0.00000 -0.00000 -0.00000 -0.00176 D89 -0.00307 -0.00000 0.00000 -0.00000 -0.00000 -0.00307 D90 3.13969 0.00000 0.00000 -0.00000 -0.00000 3.13968 D91 -0.00119 0.00000 0.00000 -0.00000 -0.00000 -0.00119 D92 -3.14033 0.00000 0.00000 0.00000 0.00000 -3.14033 D93 3.13331 -0.00000 0.00000 -0.00000 -0.00000 3.13330 D94 -0.00583 -0.00000 0.00000 -0.00000 -0.00000 -0.00583 D95 -0.00119 -0.00000 0.00000 -0.00000 -0.00000 -0.00119 D96 3.14154 -0.00000 0.00000 0.00000 0.00000 3.14154 D97 3.13796 -0.00000 0.00000 -0.00000 -0.00000 3.13796 D98 -0.00250 -0.00000 0.00000 -0.00000 -0.00000 -0.00250 D99 0.00142 -0.00000 0.00000 0.00000 0.00000 0.00142 D100 -3.14100 -0.00000 0.00000 0.00000 0.00000 -3.14100 D101 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D102 -0.00054 -0.00000 0.00000 -0.00000 -0.00000 -0.00054 D103 0.00073 0.00000 0.00000 0.00000 0.00000 0.00073 D104 3.14114 0.00000 0.00000 0.00000 0.00000 3.14114 D105 -3.14003 0.00000 0.00000 0.00000 0.00000 -3.14003 D106 0.00038 -0.00000 0.00000 0.00000 0.00000 0.00038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000122 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-2.194871D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230410 5.330083 7.763595 2 9 0 -0.203577 7.355449 1.467811 3 9 0 3.054945 10.102379 4.835543 4 8 0 2.795733 5.892481 5.092399 5 1 0 1.848572 5.713666 5.056487 6 7 0 4.825371 6.250003 1.486284 7 7 0 4.794784 8.246436 2.543005 8 7 0 4.713261 7.233233 3.433532 9 7 0 1.924305 7.702739 8.770838 10 7 0 -0.168173 9.200032 15.905344 11 6 0 4.864259 7.603930 1.395710 12 6 0 4.719662 6.055144 2.783238 13 6 0 4.478084 7.503260 4.826041 14 6 0 2.992689 7.285279 5.184377 15 6 0 2.086296 8.055944 4.170264 16 6 0 1.291248 7.347103 3.270547 17 6 0 0.557319 8.048047 2.330698 18 6 0 0.529613 9.442657 2.312417 19 6 0 1.357732 10.111264 3.179558 20 6 0 2.141009 9.441477 4.067297 21 6 0 2.641610 7.810410 6.510102 22 6 0 2.259313 7.094468 7.629692 23 6 0 1.765539 5.490817 9.380486 24 6 0 1.654977 6.829082 9.751420 25 6 0 1.266451 7.316553 11.080809 26 6 0 1.070500 6.442320 12.152853 27 6 0 0.701278 6.922708 13.394998 28 6 0 0.523253 8.296110 13.582260 29 6 0 0.719674 9.179042 12.516702 30 6 0 1.088468 8.688655 11.278687 31 6 0 0.141667 8.795875 14.864535 32 1 0 4.952247 8.129946 0.460011 33 1 0 4.647771 5.110986 3.294408 34 1 0 1.281006 6.268631 3.235132 35 1 0 -0.185304 9.941281 1.667077 36 1 0 2.660967 8.883476 6.635187 37 1 0 1.585612 4.618595 9.986063 38 1 0 1.211483 5.378272 12.027278 39 1 0 0.551879 6.243781 14.221584 40 1 0 0.581560 10.239925 12.665824 41 1 0 1.242782 9.360570 10.447611 42 1 0 4.763427 8.531810 5.012637 43 1 0 5.075294 6.832083 5.440657 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.047219 0.000000 3 F 5.659342 5.431870 0.000000 4 O 2.787682 4.926842 4.225684 0.000000 5 H 2.760683 4.448074 4.556857 0.964561 0.000000 6 N 6.854539 5.149045 5.403031 4.153470 4.679245 7 N 6.506588 5.189751 3.424513 4.004587 4.627383 8 N 5.341907 5.296630 3.598284 2.868164 3.626225 9 N 2.595714 7.614637 4.745858 4.191340 4.214089 10 N 9.328332 14.554934 11.564740 11.689500 11.572368 11 C 7.256548 5.074436 4.620424 4.568738 5.105756 12 C 5.614806 5.259223 4.833565 3.010015 3.677965 13 C 4.289984 5.763463 2.963247 2.344325 3.189057 14 C 3.325090 4.902439 2.839298 1.409658 1.948159 15 C 4.512551 3.610743 2.359825 2.456462 2.515585 16 C 5.013768 2.341886 3.626484 2.774625 2.483607 17 C 6.301026 1.342844 4.090558 4.157397 3.814000 18 C 7.037138 2.367988 3.630247 5.046518 4.814036 19 C 6.680917 3.600317 2.371265 4.850251 4.806522 20 C 5.529391 4.075037 1.364651 3.751648 3.867892 21 C 2.809333 5.807476 2.868469 2.389997 2.671749 22 C 1.769695 6.640987 4.181845 2.858387 2.949018 23 C 1.690052 8.364490 6.601937 4.428354 4.330534 24 C 2.555302 8.505848 6.069615 4.887230 4.829495 25 C 3.984870 9.724825 7.068443 6.342534 6.261036 26 C 4.674190 10.799408 8.418853 7.288948 7.175984 27 C 6.048751 11.969286 9.429439 8.624457 8.503460 28 C 6.750449 12.172634 9.283164 9.111495 9.006348 29 C 6.299908 11.236365 8.081228 8.380440 8.302894 30 C 4.993987 9.984994 6.883295 7.000250 6.938594 31 C 8.172999 13.478362 10.524962 10.534154 10.421677 32 H 8.281906 5.310181 5.160962 5.578155 6.049694 33 H 5.085791 5.648863 5.461336 2.696952 3.362092 34 H 4.721145 2.551193 4.517277 2.425969 1.986819 35 H 8.016630 2.593563 4.534792 6.083765 5.787701 36 H 3.753036 6.102643 2.208996 3.368145 3.633176 37 H 2.421021 9.124264 7.665421 5.199531 5.056585 38 H 4.384008 10.835773 8.799806 7.132097 7.007874 39 H 6.734829 12.824400 10.452362 9.407460 9.271539 40 H 7.131416 11.590174 8.212786 9.008862 8.943956 41 H 4.942082 9.313929 5.943864 6.566398 6.536903 42 H 4.922906 6.214560 2.327437 3.293059 4.054656 43 H 3.968048 6.627510 3.891376 2.490086 3.436593 6 7 8 9 10 6 N 0.000000 7 N 2.259058 0.000000 8 N 2.184281 1.351394 0.000000 9 N 7.974418 6.879037 6.040327 0.000000 10 N 15.541797 14.286090 13.536720 7.584295 0.000000 11 C 1.357510 1.316787 2.076760 7.940126 15.440285 12 C 1.315764 2.205701 1.345666 6.810282 14.351687 13 C 3.584025 2.421747 1.437812 4.703510 12.133330 14 C 4.255163 3.338895 2.455308 3.765424 11.340038 15 C 4.238832 3.165464 2.849661 4.616956 12.004319 16 C 4.108193 3.689564 3.427784 5.548012 12.853068 17 C 4.707681 4.247416 4.376302 6.592670 13.642743 18 C 5.415632 4.435741 4.862238 6.832546 13.612988 19 C 5.459033 3.961832 4.427995 6.114279 12.849294 20 C 4.904379 3.285439 3.448837 5.019310 12.063580 21 C 5.695825 4.534769 3.753685 2.374247 9.904368 22 C 6.711128 5.799140 4.863011 1.335828 8.877641 23 C 8.500433 7.970000 6.862313 2.299885 7.750567 24 C 8.871257 7.989275 7.030800 1.340654 6.842227 25 C 10.288748 9.284821 8.388581 2.432668 5.374177 26 C 11.309807 10.462997 9.482711 3.708863 4.818763 27 C 12.620544 11.673679 10.743520 4.846349 3.499141 28 C 13.000285 11.836959 11.030982 5.046268 2.586864 29 C 12.128732 10.814384 10.111325 4.202631 3.503085 30 C 10.761163 9.499709 8.763780 2.821340 4.821474 31 C 14.401255 13.182317 12.410043 6.442507 1.158718 32 H 2.145581 2.092183 3.114969 8.855551 16.307118 33 H 2.144345 3.227579 2.127810 6.642720 14.104939 34 H 3.952384 4.091136 3.570741 5.754523 13.085392 35 H 6.226161 5.333013 5.869397 7.741121 14.257560 36 H 6.175032 4.658857 4.145577 2.549081 9.697425 37 H 9.241416 8.880266 7.717135 3.332180 7.687862 38 H 11.177328 10.536500 9.463393 4.063946 5.616822 39 H 13.433191 12.585788 11.605092 5.807128 3.477492 40 H 12.606011 11.144358 10.552079 4.838511 3.483958 41 H 10.139820 8.737322 8.109691 2.454475 5.639452 42 H 4.200672 2.486263 2.045090 4.782473 11.975736 43 H 4.004790 3.236583 2.078591 4.666570 11.941976 11 12 13 14 15 11 C 0.000000 12 C 2.084437 0.000000 13 C 3.453467 2.515639 0.000000 14 C 4.237725 3.203301 1.543477 0.000000 15 C 3.952156 3.586315 2.540896 1.563297 0.000000 16 C 4.043190 3.696032 3.549630 2.561537 1.394291 17 C 4.429579 4.636977 4.679308 3.828358 2.392036 18 C 4.796918 5.408644 5.066556 4.355362 2.792459 19 C 4.665252 5.283158 4.387390 3.831263 2.395129 20 C 4.234389 4.445842 3.129584 2.573405 1.390430 21 C 5.580305 4.613976 2.510585 1.468524 2.417334 22 C 6.775531 5.533681 3.598683 2.560041 3.594720 23 C 8.821789 7.250448 5.670167 4.725814 5.816286 24 C 8.984306 7.651590 5.716975 4.780739 5.730666 25 C 10.335760 9.075544 7.033603 6.144003 6.998177 26 C 11.465517 10.062603 8.149810 7.277709 8.207153 27 C 12.719173 11.380225 9.382341 8.532075 9.396713 28 C 12.955132 11.800452 9.640575 8.811602 9.543923 29 C 11.972261 10.977202 8.722395 7.906701 8.531825 30 C 10.635152 9.606956 7.384531 6.537288 7.205947 31 C 14.322460 13.207096 11.011210 10.203709 10.894794 32 H 1.077018 3.123504 4.436190 5.183914 4.688830 33 H 3.141129 1.076057 2.845640 3.322474 4.000132 34 H 4.243372 3.474787 3.778440 2.786214 2.171969 35 H 5.570901 6.356616 6.137604 5.433727 3.870479 36 H 5.826135 5.203383 2.912030 2.183832 2.662875 37 H 9.667260 7.985401 6.581300 5.669855 6.774185 38 H 11.459780 9.910487 8.188045 7.323569 8.346730 39 H 13.599619 12.175457 10.260487 9.418777 10.327991 40 H 12.341209 11.502251 9.172483 8.397352 8.899919 41 H 9.906452 9.041966 6.746764 5.922046 6.466734 42 H 3.735410 3.332568 1.083584 2.172291 2.846590 43 H 4.123334 2.791413 1.088527 2.146697 3.470712 16 17 18 19 20 16 C 0.000000 17 C 1.383217 0.000000 18 C 2.426819 1.395005 0.000000 19 C 2.766458 2.370251 1.372862 0.000000 20 C 2.396520 2.732306 2.382478 1.360228 0.000000 21 C 3.540176 4.676340 4.974466 4.246739 2.979643 22 C 4.472485 5.646719 6.064591 5.451384 4.267681 23 C 6.403288 7.595968 8.191590 7.743794 6.631641 24 C 6.511709 7.599858 7.964670 7.351900 6.274558 25 C 7.810361 8.809222 9.052510 8.381438 7.380345 26 C 8.930998 9.965764 10.301882 9.698643 8.690060 27 C 10.150501 11.122313 11.366759 10.721615 9.768471 28 C 10.383731 11.254348 11.328017 10.592797 9.719235 29 C 9.443203 10.249888 10.209459 9.405233 8.572136 30 C 8.122265 8.986602 9.015256 8.227527 7.326577 31 C 11.740573 12.563005 12.574756 11.821495 10.999751 32 H 4.681332 4.777192 4.971349 4.923627 4.757697 33 H 4.033241 5.127072 6.056972 5.986680 5.063039 34 H 1.079101 2.123215 3.389754 3.843800 3.391025 35 H 3.388375 2.139210 1.084526 2.167361 3.379733 36 H 3.944284 4.863322 4.851978 3.891947 2.678764 37 H 7.254623 8.451221 9.125325 8.749277 7.655093 38 H 8.975689 10.078656 10.552853 10.035175 8.985263 39 H 11.031282 12.026993 12.331324 11.727453 10.763834 40 H 9.856131 10.565025 10.384188 9.518836 8.775196 41 H 7.454304 8.250870 8.166806 7.307622 6.443738 42 H 4.061335 5.011803 5.103529 4.177753 2.932275 43 H 4.392451 5.618052 6.104441 5.448474 4.159938 21 22 23 24 25 21 C 0.000000 22 C 1.382826 0.000000 23 C 3.793035 2.425034 0.000000 24 C 3.527406 2.222022 1.393115 0.000000 25 C 4.798575 3.597958 2.544307 1.468283 0.000000 26 C 6.015040 4.722030 3.012384 2.501616 1.397126 27 C 7.207961 5.974590 4.393093 3.767488 2.414540 28 C 7.398565 6.315926 5.202677 4.255386 2.787317 29 C 6.453390 5.531619 4.953048 3.747518 2.414460 30 C 5.091461 4.150599 3.779915 2.472142 1.397675 31 C 8.775957 7.728012 6.605692 5.683514 4.215462 32 H 6.484192 7.728417 9.833360 9.944572 11.271559 33 H 4.653199 5.332319 6.744767 7.321316 8.770740 34 H 3.867008 4.577253 6.213303 6.551027 7.915364 35 H 5.998912 7.045089 9.116419 8.856016 9.880038 36 H 1.080505 2.085884 4.455175 3.865676 4.915636 37 H 4.835817 3.483720 1.076972 2.223988 2.929046 38 H 6.196757 4.835498 2.706502 2.735154 2.157721 39 H 8.141760 6.862364 5.047390 4.641311 3.394984 40 H 6.931036 6.170201 5.894851 4.613006 3.395210 41 H 4.456870 3.756224 4.048088 2.657633 2.139977 42 H 2.695352 3.896860 6.108443 5.917584 7.108333 43 H 2.832605 3.576376 5.317492 5.502840 6.822998 26 27 28 29 30 26 C 0.000000 27 C 1.382035 0.000000 28 C 2.404001 1.397495 0.000000 29 C 2.783004 2.421319 1.397700 0.000000 30 C 2.410499 2.783389 2.404165 1.381727 0.000000 31 C 3.708796 2.445702 1.428146 2.448107 3.710288 32 H 12.435377 13.669017 13.850524 12.821040 11.501508 33 H 9.645795 10.994501 11.532414 10.818028 9.445478 34 H 8.921896 10.197390 10.571089 9.743363 8.401926 35 H 11.125254 12.142567 12.049077 10.913953 9.776227 36 H 6.239669 7.306164 7.292232 6.200661 4.906404 37 H 2.878592 4.208541 5.252176 5.286933 4.299234 38 H 1.080668 2.125146 3.377189 3.863582 3.396197 39 H 2.141969 1.080049 2.149792 3.398608 3.863415 40 H 3.863159 3.398522 2.149807 1.080178 2.141855 41 H 3.384334 3.863093 3.387746 2.141900 1.079801 42 H 8.305803 9.452737 9.564156 8.548792 7.265900 43 H 7.825846 9.078092 9.441936 8.634237 7.309188 31 32 33 34 35 31 C 0.000000 32 H 15.201166 0.000000 33 H 12.951881 4.152184 0.000000 34 H 11.955253 4.964252 3.560726 0.000000 35 H 13.251105 5.579639 7.024142 4.254083 0.000000 36 H 8.606783 6.629522 5.416629 4.505782 5.822571 37 H 6.582867 10.696237 7.375467 6.956326 10.033577 38 H 4.568867 12.464617 9.388426 8.837386 11.406395 39 H 2.663615 14.570577 11.724449 11.010647 13.108417 40 H 2.667043 13.135326 11.430814 10.256624 11.029493 41 H 4.586999 10.725051 8.990062 7.847381 8.914844 42 H 10.885325 4.574227 3.829847 4.517606 6.137534 43 H 10.816960 5.148439 2.784122 4.424753 7.181985 36 37 38 39 40 36 H 0.000000 37 H 5.529373 0.000000 38 H 6.592579 2.209896 0.000000 39 H 8.304797 4.652899 2.449318 0.000000 40 H 6.521692 6.307819 4.943704 4.288407 0.000000 41 H 4.095539 4.776702 4.284276 4.943136 2.476075 42 H 2.678932 7.081435 8.471499 10.381566 8.886897 43 H 3.385866 6.143136 7.773427 9.895051 9.165700 41 42 43 41 H 0.000000 42 H 6.528455 0.000000 43 H 6.793451 1.780319 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3366380 0.0584630 0.0557306 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.4821844254 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.4469384448 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-47478.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= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1268. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2640 615. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1268. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 1929 1813. Error on total polarization charges = 0.00602 SCF Done: E(RPW6B95D3) = -1756.79213802 A.U. after 5 cycles NFock= 5 Conv=0.32D-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 -0.000000578 -0.000000096 -0.000000157 2 9 -0.000000979 0.000001124 0.000000392 3 9 0.000000473 -0.000000129 0.000000040 4 8 -0.000000858 -0.000000083 -0.000000210 5 1 -0.000000900 0.000000215 -0.000000074 6 7 -0.000001359 -0.000000468 -0.000000542 7 7 -0.000000536 -0.000000553 -0.000000414 8 7 -0.000000699 -0.000000573 -0.000000444 9 7 0.000000353 -0.000000012 -0.000000000 10 7 0.000002025 0.000000130 0.000000500 11 6 -0.000000901 -0.000000467 -0.000000462 12 6 -0.000001165 -0.000000537 -0.000000531 13 6 -0.000000404 -0.000000599 -0.000000395 14 6 -0.000000333 -0.000000090 -0.000000209 15 6 -0.000000332 0.000000144 0.000000064 16 6 -0.000000674 0.000000538 0.000000145 17 6 -0.000000616 0.000000856 0.000000295 18 6 -0.000000159 0.000000874 0.000000445 19 6 0.000000118 0.000000441 0.000000239 20 6 0.000000066 0.000000211 0.000000106 21 6 0.000000001 -0.000000109 -0.000000119 22 6 -0.000000061 -0.000000088 0.000000006 23 6 -0.000000234 -0.000000060 -0.000000081 24 6 0.000000237 -0.000000068 0.000000052 25 6 0.000000607 0.000000003 0.000000141 26 6 0.000000514 -0.000000029 0.000000109 27 6 0.000000867 0.000000009 0.000000206 28 6 0.000001342 0.000000073 0.000000341 29 6 0.000001458 0.000000097 0.000000355 30 6 0.000001094 0.000000061 0.000000250 31 6 0.000001723 0.000000100 0.000000421 32 1 -0.000000915 -0.000000450 -0.000000428 33 1 -0.000001390 -0.000000540 -0.000000582 34 1 -0.000001040 0.000000534 0.000000059 35 1 -0.000000116 0.000001080 0.000000581 36 1 0.000000365 -0.000000127 0.000000008 37 1 -0.000000422 -0.000000028 -0.000000106 38 1 0.000000147 -0.000000042 0.000000012 39 1 0.000000798 0.000000014 0.000000176 40 1 0.000001816 0.000000115 0.000000446 41 1 0.000001165 0.000000056 0.000000276 42 1 -0.000000016 -0.000000704 -0.000000372 43 1 -0.000000483 -0.000000823 -0.000000538 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002025 RMS 0.000000593 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 0.000000017 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= -6.41D-11 DEPred=-2.19D-12 R= 2.92D+01 Trust test= 2.92D+01 RLast= 6.55D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 0 0 ITU= 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 0 0 1 1 0 -1 1 0 Eigenvalues --- 0.00084 0.00366 0.00551 0.00672 0.01099 Eigenvalues --- 0.01194 0.01469 0.01529 0.01617 0.01839 Eigenvalues --- 0.01843 0.01881 0.01966 0.02087 0.02120 Eigenvalues --- 0.02123 0.02130 0.02182 0.02188 0.02217 Eigenvalues --- 0.02227 0.02232 0.02254 0.02259 0.02270 Eigenvalues --- 0.02306 0.02367 0.02428 0.02508 0.02528 Eigenvalues --- 0.02596 0.03419 0.04306 0.05313 0.05443 Eigenvalues --- 0.05609 0.06237 0.06387 0.07212 0.07488 Eigenvalues --- 0.08120 0.08152 0.09309 0.12724 0.13094 Eigenvalues --- 0.15471 0.15733 0.15845 0.15916 0.15981 Eigenvalues --- 0.16001 0.16004 0.16011 0.16038 0.16123 Eigenvalues --- 0.16217 0.16575 0.19830 0.21669 0.22058 Eigenvalues --- 0.22864 0.23067 0.23307 0.23515 0.23677 Eigenvalues --- 0.23926 0.24313 0.24792 0.24914 0.24931 Eigenvalues --- 0.25143 0.25794 0.25866 0.26255 0.26585 Eigenvalues --- 0.27580 0.31122 0.32867 0.34218 0.34689 Eigenvalues --- 0.34915 0.35413 0.35515 0.35800 0.35863 Eigenvalues --- 0.35884 0.35938 0.35979 0.36062 0.36266 Eigenvalues --- 0.36440 0.36525 0.37048 0.38604 0.39800 Eigenvalues --- 0.40587 0.41165 0.41752 0.42336 0.43002 Eigenvalues --- 0.43823 0.44817 0.45059 0.46142 0.46282 Eigenvalues --- 0.46801 0.47259 0.47512 0.47633 0.49523 Eigenvalues --- 0.49819 0.51356 0.52326 0.52674 0.53730 Eigenvalues --- 0.53906 0.54478 0.54593 0.56009 0.57049 Eigenvalues --- 0.60950 0.67476 1.28706 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 69 68 67 66 65 64 63 62 61 60 RFO step: Lambda=-5.40727548D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.41093049D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003642 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34424 0.00000 0.00000 -0.00000 -0.00000 3.34424 R2 3.19374 -0.00000 0.00000 -0.00000 -0.00000 3.19374 R3 2.53761 -0.00000 0.00000 -0.00000 -0.00000 2.53761 R4 2.57882 0.00000 0.00000 -0.00000 -0.00000 2.57882 R5 1.82276 -0.00000 0.00000 -0.00000 -0.00000 1.82276 R6 2.66387 0.00000 0.00000 0.00000 0.00000 2.66387 R7 2.56532 -0.00000 0.00000 0.00000 0.00000 2.56532 R8 2.48643 0.00000 0.00000 0.00000 0.00000 2.48643 R9 2.55376 0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48837 -0.00000 0.00000 -0.00000 -0.00000 2.48837 R11 2.54294 -0.00000 0.00000 -0.00000 -0.00000 2.54294 R12 2.71707 0.00000 0.00000 0.00000 0.00000 2.71707 R13 2.52435 -0.00000 0.00000 -0.00000 -0.00000 2.52435 R14 2.53347 0.00000 0.00000 0.00000 0.00000 2.53347 R15 2.18966 -0.00000 0.00000 0.00000 0.00000 2.18966 R16 2.03527 -0.00000 0.00000 -0.00000 -0.00000 2.03527 R17 2.03345 -0.00000 0.00000 0.00000 0.00000 2.03345 R18 2.91675 -0.00000 0.00000 -0.00000 -0.00000 2.91675 R19 2.04768 -0.00000 0.00000 -0.00000 -0.00000 2.04768 R20 2.05702 0.00000 0.00000 -0.00000 -0.00000 2.05702 R21 2.95420 -0.00000 0.00000 -0.00000 -0.00000 2.95420 R22 2.77511 0.00000 0.00000 0.00000 0.00000 2.77511 R23 2.63483 -0.00000 0.00000 -0.00000 -0.00000 2.63483 R24 2.62753 0.00000 0.00000 0.00000 0.00000 2.62753 R25 2.61390 -0.00000 0.00000 -0.00000 -0.00000 2.61390 R26 2.03921 -0.00000 0.00000 -0.00000 -0.00000 2.03921 R27 2.63618 -0.00000 0.00000 -0.00000 -0.00000 2.63618 R28 2.59433 -0.00000 0.00000 -0.00000 -0.00000 2.59433 R29 2.04946 -0.00000 0.00000 -0.00000 -0.00000 2.04946 R30 2.57046 -0.00000 0.00000 -0.00000 -0.00000 2.57046 R31 2.61316 0.00000 0.00000 0.00000 0.00000 2.61316 R32 2.04186 0.00000 0.00000 0.00000 0.00000 2.04186 R33 2.63261 0.00000 0.00000 0.00000 0.00000 2.63261 R34 2.03518 0.00000 0.00000 -0.00000 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-0.00000 2.25650 A8 1.95894 -0.00000 0.00000 0.00000 0.00000 1.95894 A9 2.01197 -0.00000 0.00000 -0.00000 -0.00000 2.01197 A10 2.15007 0.00000 0.00000 -0.00000 -0.00000 2.15007 A11 2.12112 0.00000 0.00000 0.00000 0.00000 2.12112 A12 1.92524 -0.00000 0.00000 -0.00000 -0.00000 1.92524 A13 2.21875 0.00000 0.00000 0.00000 0.00000 2.21875 A14 2.13919 -0.00000 0.00000 -0.00000 -0.00000 2.13919 A15 1.93450 0.00000 0.00000 0.00000 0.00000 1.93450 A16 1.87756 -0.00000 0.00000 -0.00000 -0.00000 1.87756 A17 1.91910 -0.00000 0.00000 -0.00000 -0.00000 1.91910 A18 1.92570 -0.00000 0.00000 0.00000 0.00000 1.92570 A19 1.88581 0.00000 0.00000 -0.00000 -0.00000 1.88581 A20 1.92151 -0.00000 0.00000 -0.00000 -0.00000 1.92151 A21 1.83263 -0.00000 0.00000 -0.00000 -0.00000 1.83263 A22 1.94308 -0.00000 0.00000 -0.00000 -0.00000 1.94308 A23 1.95931 0.00000 0.00000 -0.00000 -0.00000 1.95931 A24 1.91532 0.00000 0.00000 0.00000 0.00000 1.91532 A25 1.97051 0.00000 0.00000 0.00000 0.00000 1.97051 A26 1.84495 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2.04357 A45 2.01020 -0.00000 0.00000 -0.00000 -0.00000 2.01020 A46 1.96628 -0.00000 0.00000 -0.00000 -0.00000 1.96628 A47 2.19193 0.00000 0.00000 0.00000 0.00000 2.19193 A48 2.12377 -0.00000 0.00000 0.00000 0.00000 2.12377 A49 1.94758 -0.00000 0.00000 0.00000 0.00000 1.94758 A50 2.10236 -0.00000 0.00000 -0.00000 -0.00000 2.10236 A51 2.23321 0.00000 0.00000 0.00000 0.00000 2.23321 A52 1.99908 -0.00000 0.00000 -0.00000 -0.00000 1.99908 A53 2.09328 -0.00000 0.00000 -0.00000 -0.00000 2.09328 A54 2.19076 0.00000 0.00000 0.00000 0.00000 2.19076 A55 2.12246 0.00000 0.00000 0.00000 0.00000 2.12246 A56 2.08037 -0.00000 0.00000 -0.00000 -0.00000 2.08037 A57 2.08036 -0.00000 0.00000 -0.00000 -0.00000 2.08036 A58 2.10554 -0.00000 0.00000 0.00000 0.00000 2.10554 A59 2.10442 0.00000 0.00000 0.00000 0.00000 2.10442 A60 2.07321 -0.00000 0.00000 -0.00000 -0.00000 2.07321 A61 2.08986 0.00000 0.00000 0.00000 0.00000 2.08986 A62 2.10170 -0.00000 0.00000 -0.00000 -0.00000 2.10170 A63 2.09162 0.00000 0.00000 0.00000 0.00000 2.09162 A64 2.09527 0.00000 0.00000 -0.00000 -0.00000 2.09527 A65 2.09238 0.00000 0.00000 0.00000 0.00000 2.09238 A66 2.09554 -0.00000 0.00000 0.00000 0.00000 2.09554 A67 2.09022 -0.00000 0.00000 0.00000 0.00000 2.09022 A68 2.09117 0.00000 0.00000 0.00000 0.00000 2.09117 A69 2.10179 -0.00000 0.00000 -0.00000 -0.00000 2.10179 A70 2.10512 0.00000 0.00000 0.00000 0.00000 2.10512 A71 2.07568 0.00000 0.00000 -0.00000 -0.00000 2.07568 A72 2.10239 -0.00000 0.00000 -0.00000 -0.00000 2.10239 A73 3.14039 0.00000 0.00000 0.00000 0.00000 3.14039 A74 3.14133 -0.00000 0.00000 0.00000 0.00000 3.14133 D1 -0.00331 0.00000 0.00000 0.00000 0.00000 -0.00331 D2 3.08612 0.00000 0.00000 0.00000 0.00000 3.08612 D3 -0.00231 -0.00000 0.00000 0.00000 0.00000 -0.00231 D4 3.13036 -0.00000 0.00000 0.00001 0.00001 3.13036 D5 -2.86312 -0.00000 0.00000 -0.00000 -0.00000 -2.86312 D6 -0.79163 0.00000 0.00000 0.00000 0.00000 -0.79163 D7 1.27285 -0.00000 0.00000 -0.00000 -0.00000 1.27285 D8 0.00408 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0.00000 -0.00000 -0.00000 0.00822 D27 -3.08352 -0.00000 0.00000 -0.00000 -0.00000 -3.08352 D28 -0.01022 0.00000 0.00000 0.00000 0.00000 -0.01022 D29 -3.14069 0.00000 0.00000 -0.00000 -0.00000 -3.14069 D30 1.21083 0.00000 0.00000 0.00000 0.00000 1.21083 D31 -0.87924 -0.00000 0.00000 0.00000 0.00000 -0.87924 D32 -2.93236 0.00000 0.00000 0.00000 0.00000 -2.93236 D33 -2.99446 0.00000 0.00000 0.00000 0.00000 -2.99446 D34 1.19865 -0.00000 0.00000 0.00000 0.00000 1.19865 D35 -0.85447 0.00000 0.00000 0.00000 0.00000 -0.85447 D36 -0.89297 -0.00000 0.00000 0.00000 0.00000 -0.89297 D37 -2.98304 -0.00000 0.00000 0.00000 0.00000 -2.98304 D38 1.24702 0.00000 0.00000 0.00000 0.00000 1.24702 D39 -0.07081 -0.00000 0.00000 -0.00000 -0.00000 -0.07081 D40 -3.11477 -0.00000 0.00000 -0.00000 -0.00000 -3.11477 D41 1.95042 -0.00000 0.00000 -0.00000 -0.00000 1.95042 D42 -1.09354 -0.00000 0.00000 -0.00000 -0.00000 -1.09354 D43 -2.20289 0.00000 0.00000 0.00000 0.00000 -2.20289 D44 1.03634 0.00000 0.00000 0.00000 0.00000 1.03634 D45 0.08882 -0.00000 0.00000 -0.00000 -0.00000 0.08882 D46 -3.02962 -0.00000 0.00000 -0.00000 -0.00000 -3.02962 D47 -1.97870 -0.00000 0.00000 -0.00000 -0.00000 -1.97871 D48 1.18604 -0.00000 0.00000 -0.00000 -0.00000 1.18604 D49 2.21045 -0.00000 0.00000 -0.00000 -0.00000 2.21045 D50 -0.90800 -0.00000 0.00000 -0.00000 -0.00000 -0.90800 D51 -3.07612 -0.00000 0.00000 -0.00000 -0.00000 -3.07612 D52 -0.01163 -0.00000 0.00000 -0.00000 -0.00000 -0.01163 D53 -0.02989 -0.00000 0.00000 -0.00000 -0.00000 -0.02989 D54 3.03459 0.00000 0.00000 0.00000 0.00000 3.03459 D55 0.05172 0.00000 0.00000 0.00000 0.00000 0.05172 D56 3.13505 0.00000 0.00000 0.00000 0.00000 3.13505 D57 -2.99332 0.00000 0.00000 0.00000 0.00000 -2.99332 D58 0.09000 0.00000 0.00000 0.00000 0.00000 0.09000 D59 3.13999 0.00000 0.00000 -0.00000 -0.00000 3.13999 D60 -0.06866 -0.00000 0.00000 -0.00000 -0.00000 -0.06866 D61 0.07263 -0.00000 0.00000 -0.00000 -0.00000 0.07263 D62 -3.13603 -0.00000 0.00000 -0.00000 -0.00000 -3.13603 D63 -3.10264 0.00000 0.00000 0.00000 0.00000 -3.10264 D64 0.10828 0.00000 0.00000 0.00000 0.00000 0.10828 D65 0.10687 0.00000 0.00000 0.00000 0.00000 0.10687 D66 -2.96539 0.00000 0.00000 0.00000 0.00000 -2.96539 D67 -0.04617 -0.00000 0.00000 -0.00000 -0.00000 -0.04617 D68 3.02264 -0.00000 0.00000 -0.00000 -0.00000 3.02264 D69 3.03001 0.00000 0.00000 -0.00000 -0.00000 3.03001 D70 -0.05150 0.00000 0.00000 -0.00000 -0.00000 -0.05150 D71 0.09394 -0.00000 0.00000 -0.00000 -0.00000 0.09394 D72 -3.10423 -0.00000 0.00000 0.00000 0.00000 -3.10423 D73 -3.07043 -0.00000 0.00000 -0.00000 -0.00000 -3.07043 D74 0.01459 -0.00000 0.00000 0.00000 0.00000 0.01459 D75 0.00763 0.00000 0.00000 -0.00000 -0.00000 0.00762 D76 3.13737 0.00000 0.00000 0.00000 0.00000 3.13738 D77 -3.12421 -0.00000 0.00000 -0.00001 -0.00001 -3.12421 D78 0.00554 -0.00000 0.00000 -0.00000 -0.00000 0.00554 D79 -3.06103 -0.00000 0.00000 -0.00006 -0.00006 -3.06109 D80 0.08041 -0.00000 0.00000 -0.00006 -0.00006 0.08035 D81 0.09299 -0.00000 0.00000 -0.00006 -0.00006 0.09293 D82 -3.04875 -0.00000 0.00000 -0.00006 -0.00006 -3.04881 D83 -3.13844 0.00000 0.00000 -0.00000 -0.00000 -3.13844 D84 0.01038 -0.00000 0.00000 -0.00001 -0.00001 0.01037 D85 0.00331 0.00000 0.00000 -0.00000 -0.00000 0.00330 D86 -3.13106 -0.00000 0.00000 -0.00001 -0.00001 -3.13107 D87 3.13867 0.00000 0.00000 0.00000 0.00000 3.13867 D88 -0.00176 -0.00000 0.00000 0.00000 0.00000 -0.00176 D89 -0.00307 0.00000 0.00000 0.00000 0.00000 -0.00307 D90 3.13968 -0.00000 0.00000 0.00000 0.00000 3.13969 D91 -0.00119 -0.00000 0.00000 0.00000 0.00000 -0.00119 D92 -3.14033 -0.00000 0.00000 -0.00000 -0.00000 -3.14033 D93 3.13330 0.00000 0.00000 0.00001 0.00001 3.13331 D94 -0.00583 0.00000 0.00000 0.00000 0.00000 -0.00582 D95 -0.00119 0.00000 0.00000 0.00000 0.00000 -0.00119 D96 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 D97 3.13796 0.00000 0.00000 0.00000 0.00000 3.13796 D98 -0.00250 0.00000 0.00000 0.00000 0.00000 -0.00250 D99 0.00142 0.00000 0.00000 -0.00000 -0.00000 0.00142 D100 -3.14100 0.00000 0.00000 -0.00000 -0.00000 -3.14100 D101 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D102 -0.00054 0.00000 0.00000 0.00000 0.00000 -0.00054 D103 0.00073 -0.00000 0.00000 -0.00000 -0.00000 0.00073 D104 3.14114 0.00000 0.00000 -0.00000 -0.00000 3.14114 D105 -3.14003 -0.00000 0.00000 -0.00000 -0.00000 -3.14003 D106 0.00038 0.00000 0.00000 -0.00000 -0.00000 0.00038 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 0.000036 0.000004 NO Predicted change in Energy=-6.992536D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230429 5.330084 7.763598 2 9 0 -0.203580 7.355420 1.467817 3 9 0 3.054925 10.102381 4.835539 4 8 0 2.795749 5.892482 5.092402 5 1 0 1.848589 5.713659 5.056491 6 7 0 4.825378 6.250016 1.486283 7 7 0 4.794776 8.246450 2.543002 8 7 0 4.713263 7.233247 3.433530 9 7 0 1.924307 7.702738 8.770838 10 7 0 -0.168175 9.200037 15.905341 11 6 0 4.864255 7.603943 1.395707 12 6 0 4.719673 6.055158 2.783237 13 6 0 4.478086 7.503274 4.826039 14 6 0 2.992693 7.285281 5.184378 15 6 0 2.086292 8.055937 4.170265 16 6 0 1.291248 7.347088 3.270550 17 6 0 0.557312 8.048026 2.330702 18 6 0 0.529593 9.442636 2.312420 19 6 0 1.357708 10.111250 3.179559 20 6 0 2.140993 9.441471 4.067297 21 6 0 2.641611 7.810412 6.510102 22 6 0 2.259319 7.094469 7.629693 23 6 0 1.765555 5.490817 9.380489 24 6 0 1.654982 6.829081 9.751420 25 6 0 1.266453 7.316553 11.080809 26 6 0 1.070437 6.442315 12.152838 27 6 0 0.701213 6.922704 13.394981 28 6 0 0.523252 8.296112 13.582259 29 6 0 0.719737 9.179049 12.516716 30 6 0 1.088531 8.688660 11.278702 31 6 0 0.141666 8.795879 14.864533 32 1 0 4.952237 8.129959 0.460008 33 1 0 4.647791 5.111000 3.294409 34 1 0 1.281015 6.268617 3.235137 35 1 0 -0.185330 9.941253 1.667081 36 1 0 2.660960 8.883477 6.635185 37 1 0 1.585639 4.618593 9.986067 38 1 0 1.211366 5.378261 12.027251 39 1 0 0.551764 6.243773 14.221554 40 1 0 0.581672 10.239936 12.665849 41 1 0 1.242894 9.360579 10.447637 42 1 0 4.763421 8.531826 5.012634 43 1 0 5.075302 6.832102 5.440655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.047216 0.000000 3 F 5.659342 5.431869 0.000000 4 O 2.787682 4.926842 4.225684 0.000000 5 H 2.760681 4.448074 4.556857 0.964561 0.000000 6 N 6.854541 5.149046 5.403031 4.153471 4.679246 7 N 6.506589 5.189751 3.424513 4.004587 4.627384 8 N 5.341909 5.296631 3.598284 2.868165 3.626225 9 N 2.595714 7.614634 4.745858 4.191340 4.214088 10 N 9.328334 14.554929 11.564736 11.689500 11.572368 11 C 7.256550 5.074437 4.620423 4.568738 5.105757 12 C 5.614808 5.259224 4.833565 3.010015 3.677966 13 C 4.289986 5.763463 2.963247 2.344325 3.189057 14 C 3.325090 4.902438 2.839298 1.409658 1.948160 15 C 4.512549 3.610743 2.359825 2.456462 2.515585 16 C 5.013766 2.341886 3.626484 2.774625 2.483608 17 C 6.301023 1.342844 4.090558 4.157398 3.814000 18 C 7.037135 2.367988 3.630247 5.046518 4.814036 19 C 6.680914 3.600317 2.371265 4.850251 4.806522 20 C 5.529390 4.075037 1.364651 3.751648 3.867892 21 C 2.809333 5.807475 2.868468 2.389997 2.671748 22 C 1.769695 6.640985 4.181844 2.858387 2.949017 23 C 1.690052 8.364485 6.601937 4.428355 4.330532 24 C 2.555302 8.505843 6.069615 4.887231 4.829494 25 C 3.984870 9.724820 7.068441 6.342534 6.261034 26 C 4.674191 10.799377 8.418856 7.288949 7.175973 27 C 6.048753 11.969258 9.429440 8.624457 8.503451 28 C 6.750451 12.172629 9.283161 9.111496 9.006347 29 C 6.299909 11.236384 8.081220 8.380441 8.302903 30 C 4.993988 9.985016 6.883288 7.000251 6.938604 31 C 8.173001 13.478357 10.524958 10.534155 10.421677 32 H 8.281907 5.310182 5.160961 5.578156 6.049694 33 H 5.085793 5.648864 5.461336 2.696953 3.362092 34 H 4.721144 2.551192 4.517277 2.425970 1.986819 35 H 8.016626 2.593563 4.534792 6.083765 5.787700 36 H 3.753036 6.102642 2.208996 3.368145 3.633176 37 H 2.421020 9.124260 7.665421 5.199531 5.056583 38 H 4.384010 10.835722 8.799814 7.132098 7.007855 39 H 6.734830 12.824357 10.452366 9.407460 9.271524 40 H 7.131418 11.590211 8.212774 9.008862 8.943970 41 H 4.942083 9.313975 5.943852 6.566400 6.536922 42 H 4.922907 6.214560 2.327437 3.293059 4.054656 43 H 3.968051 6.627511 3.891377 2.490086 3.436593 6 7 8 9 10 6 N 0.000000 7 N 2.259058 0.000000 8 N 2.184281 1.351394 0.000000 9 N 7.974419 6.879038 6.040328 0.000000 10 N 15.541796 14.286088 13.536720 7.584294 0.000000 11 C 1.357510 1.316787 2.076760 7.940127 15.440283 12 C 1.315764 2.205701 1.345665 6.810283 14.351688 13 C 3.584025 2.421747 1.437812 4.703511 12.133330 14 C 4.255163 3.338894 2.455308 3.765424 11.340037 15 C 4.238832 3.165464 2.849662 4.616954 12.004316 16 C 4.108193 3.689564 3.427784 5.548010 12.853065 17 C 4.707682 4.247417 4.376302 6.592667 13.642737 18 C 5.415634 4.435742 4.862240 6.832542 13.612980 19 C 5.459034 3.961833 4.427996 6.114276 12.849286 20 C 4.904379 3.285439 3.448838 5.019308 12.063575 21 C 5.695825 4.534769 3.753685 2.374247 9.904367 22 C 6.711129 5.799140 4.863012 1.335828 8.877640 23 C 8.500435 7.970002 6.862315 2.299885 7.750569 24 C 8.871259 7.989277 7.030802 1.340654 6.842227 25 C 10.288750 9.284822 8.388582 2.432668 5.374177 26 C 11.309817 10.463009 9.482726 3.708865 4.818763 27 C 12.620552 11.673689 10.743532 4.846350 3.499141 28 C 13.000286 11.836958 11.030982 5.046268 2.586864 29 C 12.128726 10.814373 10.111314 4.202628 3.503085 30 C 10.761156 9.499697 8.763768 2.821337 4.821474 31 C 14.401255 13.182315 12.410042 6.442506 1.158718 32 H 2.145581 2.092183 3.114969 8.855551 16.307115 33 H 2.144345 3.227579 2.127810 6.642722 14.104941 34 H 3.952385 4.091136 3.570742 5.754521 13.085391 35 H 6.226163 5.333015 5.869399 7.741116 14.257550 36 H 6.175032 4.658856 4.145577 2.549081 9.697422 37 H 9.241417 8.880266 7.717136 3.332180 7.687867 38 H 11.177345 10.536523 9.463419 4.063951 5.616822 39 H 13.433204 12.585804 11.605111 5.807130 3.477492 40 H 12.605999 11.144338 10.552059 4.838508 3.483958 41 H 10.139806 8.737300 8.109667 2.454469 5.639452 42 H 4.200672 2.486263 2.045090 4.782474 11.975735 43 H 4.004790 3.236583 2.078591 4.666572 11.941977 11 12 13 14 15 11 C 0.000000 12 C 2.084437 0.000000 13 C 3.453467 2.515639 0.000000 14 C 4.237725 3.203302 1.543477 0.000000 15 C 3.952157 3.586316 2.540896 1.563297 0.000000 16 C 4.043190 3.696033 3.549630 2.561537 1.394291 17 C 4.429581 4.636978 4.679309 3.828358 2.392036 18 C 4.796920 5.408646 5.066556 4.355362 2.792459 19 C 4.665253 5.283159 4.387390 3.831263 2.395129 20 C 4.234389 4.445842 3.129584 2.573405 1.390431 21 C 5.580305 4.613976 2.510586 1.468524 2.417333 22 C 6.775532 5.533683 3.598684 2.560042 3.594719 23 C 8.821790 7.250450 5.670170 4.725814 5.816283 24 C 8.984308 7.651593 5.716978 4.780739 5.730664 25 C 10.335761 9.075546 7.033605 6.144004 6.998174 26 C 11.465526 10.062615 8.149828 7.277712 8.207144 27 C 12.719181 11.380236 9.382356 8.532077 9.396704 28 C 12.955132 11.800453 9.640575 8.811602 9.543920 29 C 11.972252 10.977194 8.722381 7.906698 8.531829 30 C 10.635143 9.606948 7.384516 6.537284 7.205952 31 C 14.322459 13.207097 11.011210 10.203709 10.894791 32 H 1.077018 3.123504 4.436190 5.183914 4.688830 33 H 3.141129 1.076057 2.845640 3.322474 4.000132 34 H 4.243372 3.474788 3.778440 2.786214 2.171969 35 H 5.570904 6.356618 6.137605 5.433727 3.870479 36 H 5.826135 5.203383 2.912030 2.183832 2.662874 37 H 9.667260 7.985402 6.581301 5.669855 6.774183 38 H 11.459798 9.910509 8.188076 7.323576 8.346716 39 H 13.599632 12.175473 10.260510 9.418781 10.327979 40 H 12.341194 11.502237 9.172458 8.397346 8.899927 41 H 9.906435 9.041949 6.746734 5.922040 6.466747 42 H 3.735410 3.332568 1.083584 2.172291 2.846590 43 H 4.123334 2.791412 1.088527 2.146697 3.470712 16 17 18 19 20 16 C 0.000000 17 C 1.383217 0.000000 18 C 2.426819 1.395005 0.000000 19 C 2.766457 2.370251 1.372861 0.000000 20 C 2.396520 2.732306 2.382478 1.360228 0.000000 21 C 3.540176 4.676339 4.974465 4.246738 2.979642 22 C 4.472483 5.646717 6.064588 5.451382 4.267679 23 C 6.403285 7.595964 8.191585 7.743790 6.631639 24 C 6.511706 7.599853 7.964665 7.351896 6.274556 25 C 7.810358 8.809217 9.052504 8.381432 7.380342 26 C 8.930980 9.965739 10.301856 9.698626 8.690052 27 C 10.150485 11.122290 11.366735 10.721598 9.768462 28 C 10.383728 11.254343 11.328010 10.592790 9.719230 29 C 9.443214 10.249902 10.209470 9.405239 8.572137 30 C 8.122278 8.986618 9.015270 8.227535 7.326579 31 C 11.740569 12.563000 12.574749 11.821488 10.999746 32 H 4.681332 4.777194 4.971351 4.923628 4.757698 33 H 4.033242 5.127073 6.056973 5.986681 5.063039 34 H 1.079101 2.123215 3.389754 3.843800 3.391025 35 H 3.388375 2.139210 1.084526 2.167361 3.379733 36 H 3.944283 4.863321 4.851977 3.891946 2.678764 37 H 7.254621 8.451218 9.125321 8.749274 7.655091 38 H 8.975660 10.078615 10.552814 10.035151 8.985252 39 H 11.031257 12.026958 12.331289 11.727429 10.763822 40 H 9.856151 10.565053 10.384214 9.518850 8.775200 41 H 7.454332 8.250907 8.166841 7.307644 6.443747 42 H 4.061335 5.011804 5.103531 4.177754 2.932276 43 H 4.392451 5.618052 6.104441 5.448474 4.159938 21 22 23 24 25 21 C 0.000000 22 C 1.382826 0.000000 23 C 3.793036 2.425034 0.000000 24 C 3.527406 2.222022 1.393115 0.000000 25 C 4.798575 3.597958 2.544308 1.468283 0.000000 26 C 6.015044 4.722032 3.012384 2.501617 1.397126 27 C 7.207963 5.974591 4.393094 3.767489 2.414540 28 C 7.398565 6.315926 5.202679 4.255386 2.787317 29 C 6.453386 5.531617 4.953051 3.747518 2.414461 30 C 5.091456 4.150597 3.779917 2.472142 1.397675 31 C 8.775956 7.728012 6.605694 5.683515 4.215462 32 H 6.484191 7.728417 9.833361 9.944573 11.271559 33 H 4.653199 5.332320 6.744769 7.321319 8.770743 34 H 3.867008 4.577252 6.213300 6.551025 7.915362 35 H 5.998910 7.045085 9.116413 8.856009 9.880030 36 H 1.080505 2.085884 4.455175 3.865676 4.915635 37 H 4.835817 3.483720 1.076972 2.223989 2.929049 38 H 6.196765 4.835503 2.706500 2.735156 2.157721 39 H 8.141764 6.862366 5.047390 4.641312 3.394985 40 H 6.931030 6.170198 5.894855 4.613006 3.395210 41 H 4.456862 3.756220 4.048091 2.657633 2.139977 42 H 2.695353 3.896861 6.108445 5.917587 7.108335 43 H 2.832605 3.576378 5.317496 5.502844 6.823002 26 27 28 29 30 26 C 0.000000 27 C 1.382035 0.000000 28 C 2.404001 1.397495 0.000000 29 C 2.783004 2.421319 1.397700 0.000000 30 C 2.410499 2.783389 2.404165 1.381727 0.000000 31 C 3.708796 2.445702 1.428146 2.448107 3.710288 32 H 12.435385 13.669023 13.850523 12.821032 11.501500 33 H 9.645809 10.994512 11.532416 10.818021 9.445471 34 H 8.921878 10.197374 10.571087 9.743375 8.401940 35 H 11.125224 12.142538 12.049068 10.913967 9.776245 36 H 6.239673 7.306167 7.292230 6.200654 4.906397 37 H 2.878592 4.208542 5.252181 5.286940 4.299240 38 H 1.080668 2.125146 3.377189 3.863581 3.396197 39 H 2.141969 1.080049 2.149792 3.398608 3.863415 40 H 3.863159 3.398522 2.149807 1.080178 2.141855 41 H 3.384334 3.863093 3.387746 2.141899 1.079801 42 H 8.305824 9.452754 9.564156 8.548774 7.265881 43 H 7.825872 9.078114 9.441938 8.634219 7.309168 31 32 33 34 35 31 C 0.000000 32 H 15.201164 0.000000 33 H 12.951883 4.152184 0.000000 34 H 11.955251 4.964253 3.560726 0.000000 35 H 13.251096 5.579642 7.024144 4.254083 0.000000 36 H 8.606781 6.629522 5.416629 4.505782 5.822569 37 H 6.582872 10.696237 7.375468 6.956323 10.033572 38 H 4.568866 12.464633 9.388449 8.837355 11.406347 39 H 2.663615 14.570588 11.724467 11.010622 13.108373 40 H 2.667043 13.135312 11.430801 10.256646 11.029524 41 H 4.586999 10.725036 8.990046 7.847410 8.914885 42 H 10.885324 4.574227 3.829846 4.517606 6.137535 43 H 10.816962 5.148439 2.784121 4.424753 7.181986 36 37 38 39 40 36 H 0.000000 37 H 5.529373 0.000000 38 H 6.592589 2.209888 0.000000 39 H 8.304802 4.652898 2.449317 0.000000 40 H 6.521681 6.307827 4.943704 4.288407 0.000000 41 H 4.095525 4.776709 4.284276 4.943136 2.476075 42 H 2.678932 7.081436 8.471536 10.381593 8.886865 43 H 3.385866 6.143138 7.773474 9.895085 9.165668 41 42 43 41 H 0.000000 42 H 6.528416 0.000000 43 H 6.793410 1.780319 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3366377 0.0584630 0.0557307 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.4822132150 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.4469672359 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-47478.chk" B after Tr= 0.000053 -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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1113. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 1217 919. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1113. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 2426 2203. Error on total polarization charges = 0.00602 SCF Done: E(RPW6B95D3) = -1756.79213802 A.U. after 3 cycles NFock= 3 Conv=0.96D-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 -0.000000559 -0.000000119 -0.000000195 2 9 -0.000000985 0.000001148 0.000000402 3 9 0.000000299 -0.000000255 -0.000000108 4 8 -0.000000792 -0.000000088 -0.000000234 5 1 -0.000000922 0.000000263 -0.000000075 6 7 -0.000001324 -0.000000454 -0.000000466 7 7 -0.000000521 -0.000000442 -0.000000423 8 7 -0.000000694 -0.000000594 -0.000000396 9 7 0.000000282 -0.000000061 0.000000315 10 7 0.000002016 0.000000140 0.000000531 11 6 -0.000000940 -0.000000553 -0.000000464 12 6 -0.000001203 -0.000000571 -0.000000643 13 6 -0.000000357 -0.000000572 -0.000000421 14 6 -0.000000350 -0.000000386 -0.000000233 15 6 -0.000000320 0.000000529 0.000000024 16 6 -0.000000770 0.000000413 0.000000089 17 6 -0.000000685 0.000000699 0.000000229 18 6 -0.000000115 0.000001021 0.000000433 19 6 0.000000315 0.000000154 0.000000486 20 6 0.000000181 0.000000506 0.000000127 21 6 0.000000035 -0.000000064 -0.000000063 22 6 -0.000000035 -0.000000179 -0.000000102 23 6 -0.000000303 0.000000126 0.000000042 24 6 0.000000209 -0.000000119 0.000000059 25 6 0.000000652 -0.000000033 0.000000081 26 6 0.000000569 0.000000073 -0.000000060 27 6 0.000000964 -0.000000236 0.000000135 28 6 0.000001375 0.000000047 0.000000222 29 6 0.000001458 0.000000201 0.000000112 30 6 0.000001089 -0.000000111 0.000000220 31 6 0.000001623 0.000000226 0.000000740 32 1 -0.000000911 -0.000000443 -0.000000415 33 1 -0.000001401 -0.000000543 -0.000000578 34 1 -0.000001031 0.000000501 0.000000053 35 1 -0.000000171 0.000001106 0.000000519 36 1 0.000000376 -0.000000055 0.000000005 37 1 -0.000000415 0.000000020 -0.000000146 38 1 0.000000189 -0.000000013 0.000000044 39 1 0.000000819 0.000000009 0.000000260 40 1 0.000001760 0.000000158 0.000000481 41 1 0.000001112 0.000000058 0.000000288 42 1 -0.000000028 -0.000000660 -0.000000362 43 1 -0.000000486 -0.000000847 -0.000000514 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002016 RMS 0.000000600 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000388 RMS 0.000000074 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= 2.41D-11 DEPred=-6.99D-12 R=-3.45D+00 Trust test=-3.45D+00 RLast= 1.22D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 0 ITU= 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 0 0 1 1 0 -1 1 0 Eigenvalues --- 0.00119 0.00305 0.00555 0.00664 0.01090 Eigenvalues --- 0.01187 0.01465 0.01536 0.01617 0.01839 Eigenvalues --- 0.01853 0.01881 0.01980 0.02088 0.02120 Eigenvalues --- 0.02123 0.02163 0.02182 0.02189 0.02221 Eigenvalues --- 0.02227 0.02238 0.02254 0.02259 0.02301 Eigenvalues --- 0.02307 0.02369 0.02427 0.02508 0.02528 Eigenvalues --- 0.02600 0.03423 0.04307 0.05284 0.05443 Eigenvalues --- 0.05606 0.06209 0.06374 0.07176 0.07466 Eigenvalues --- 0.08115 0.08146 0.09309 0.12732 0.13096 Eigenvalues --- 0.15443 0.15719 0.15837 0.15915 0.15978 Eigenvalues --- 0.16001 0.16004 0.16011 0.16036 0.16117 Eigenvalues --- 0.16218 0.16583 0.19787 0.21578 0.22058 Eigenvalues --- 0.22859 0.23072 0.23317 0.23509 0.23675 Eigenvalues --- 0.23924 0.24312 0.24784 0.24912 0.24927 Eigenvalues --- 0.25146 0.25793 0.25867 0.26255 0.26590 Eigenvalues --- 0.27578 0.31103 0.32889 0.34230 0.34677 Eigenvalues --- 0.34915 0.35412 0.35516 0.35799 0.35863 Eigenvalues --- 0.35884 0.35941 0.35979 0.36055 0.36268 Eigenvalues --- 0.36439 0.36515 0.36995 0.38583 0.39799 Eigenvalues --- 0.40533 0.41108 0.41751 0.42351 0.43001 Eigenvalues --- 0.43882 0.44799 0.45060 0.46147 0.46317 Eigenvalues --- 0.46799 0.47258 0.47506 0.47626 0.49501 Eigenvalues --- 0.49824 0.51363 0.52339 0.52682 0.53602 Eigenvalues --- 0.53906 0.54471 0.54588 0.56050 0.57047 Eigenvalues --- 0.60945 0.67525 1.28705 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 70 69 68 67 66 65 64 63 62 61 RFO step: Lambda=-8.19137704D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.22294 0.77706 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002838 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34424 0.00000 0.00000 0.00000 0.00000 3.34424 R2 3.19374 0.00000 0.00000 0.00000 0.00000 3.19374 R3 2.53761 -0.00000 0.00000 -0.00000 -0.00000 2.53761 R4 2.57882 -0.00000 0.00000 -0.00000 -0.00000 2.57882 R5 1.82276 0.00000 0.00000 -0.00000 0.00000 1.82276 R6 2.66387 -0.00000 -0.00000 0.00000 -0.00000 2.66387 R7 2.56532 -0.00000 -0.00000 -0.00000 -0.00000 2.56532 R8 2.48643 -0.00000 -0.00000 -0.00000 -0.00000 2.48643 R9 2.55376 0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48837 0.00000 0.00000 -0.00000 0.00000 2.48837 R11 2.54294 0.00000 0.00000 0.00000 0.00000 2.54294 R12 2.71707 -0.00000 -0.00000 0.00000 -0.00000 2.71707 R13 2.52435 0.00000 0.00000 -0.00000 0.00000 2.52435 R14 2.53347 -0.00000 -0.00000 0.00000 -0.00000 2.53347 R15 2.18966 0.00000 -0.00000 0.00000 0.00000 2.18966 R16 2.03527 -0.00000 0.00000 -0.00000 -0.00000 2.03527 R17 2.03345 0.00000 -0.00000 0.00000 0.00000 2.03345 R18 2.91675 -0.00000 0.00000 -0.00000 -0.00000 2.91675 R19 2.04768 0.00000 0.00000 0.00000 0.00000 2.04768 R20 2.05702 0.00000 0.00000 0.00000 0.00000 2.05702 R21 2.95420 0.00000 0.00000 0.00000 0.00000 2.95420 R22 2.77511 0.00000 -0.00000 0.00000 -0.00000 2.77511 R23 2.63483 0.00000 0.00000 0.00000 0.00000 2.63483 R24 2.62753 -0.00000 -0.00000 0.00000 -0.00000 2.62753 R25 2.61390 0.00000 0.00000 0.00000 0.00000 2.61390 R26 2.03921 0.00000 0.00000 0.00000 0.00000 2.03921 R27 2.63618 0.00000 0.00000 0.00000 0.00000 2.63618 R28 2.59433 -0.00000 0.00000 -0.00000 -0.00000 2.59433 R29 2.04946 0.00000 0.00000 -0.00000 0.00000 2.04946 R30 2.57046 -0.00000 0.00000 -0.00000 -0.00000 2.57046 R31 2.61316 0.00000 -0.00000 0.00000 0.00000 2.61316 R32 2.04186 0.00000 -0.00000 0.00000 0.00000 2.04186 R33 2.63261 -0.00000 -0.00000 -0.00000 -0.00000 2.63261 R34 2.03518 -0.00000 0.00000 -0.00000 -0.00000 2.03518 R35 2.77465 -0.00000 -0.00000 -0.00000 -0.00000 2.77465 R36 2.64018 -0.00000 -0.00000 -0.00000 -0.00000 2.64018 R37 2.64122 -0.00000 -0.00000 0.00000 -0.00000 2.64122 R38 2.61167 0.00000 0.00000 0.00000 0.00000 2.61167 R39 2.04217 -0.00000 0.00000 -0.00000 0.00000 2.04217 R40 2.64088 0.00000 -0.00000 0.00000 0.00000 2.64088 R41 2.04100 0.00000 -0.00000 0.00000 0.00000 2.04100 R42 2.64127 0.00000 0.00000 0.00000 0.00000 2.64127 R43 2.69881 0.00000 0.00000 0.00000 0.00000 2.69881 R44 2.61109 0.00000 -0.00000 0.00000 0.00000 2.61109 R45 2.04124 0.00000 -0.00000 0.00000 0.00000 2.04124 R46 2.04053 -0.00000 0.00000 -0.00000 0.00000 2.04053 A1 1.55286 -0.00000 -0.00000 -0.00000 -0.00000 1.55286 A2 1.89948 -0.00000 -0.00000 0.00000 -0.00000 1.89948 A3 1.78828 0.00000 -0.00000 0.00000 0.00000 1.78828 A4 1.78391 -0.00000 -0.00000 0.00000 -0.00000 1.78391 A5 1.91521 0.00000 0.00000 -0.00000 -0.00000 1.91521 A6 2.10281 0.00000 -0.00000 0.00000 -0.00000 2.10281 A7 2.25650 -0.00000 0.00000 0.00000 0.00000 2.25650 A8 1.95894 -0.00000 -0.00000 -0.00000 -0.00000 1.95894 A9 2.01197 0.00000 0.00000 -0.00000 0.00000 2.01197 A10 2.15007 -0.00000 0.00000 0.00000 0.00000 2.15007 A11 2.12112 -0.00000 -0.00000 -0.00000 -0.00000 2.12112 A12 1.92524 -0.00000 0.00000 0.00000 0.00000 1.92524 A13 2.21875 0.00000 -0.00000 0.00000 -0.00000 2.21875 A14 2.13919 -0.00000 0.00000 -0.00000 0.00000 2.13919 A15 1.93450 -0.00000 -0.00000 -0.00000 -0.00000 1.93450 A16 1.87756 0.00000 0.00000 0.00000 0.00000 1.87756 A17 1.91910 0.00000 0.00000 0.00000 0.00000 1.91910 A18 1.92570 0.00000 -0.00000 0.00000 -0.00000 1.92570 A19 1.88581 -0.00000 0.00000 -0.00000 -0.00000 1.88581 A20 1.92151 -0.00000 0.00000 -0.00000 0.00000 1.92151 A21 1.83263 -0.00000 0.00000 0.00000 0.00000 1.83263 A22 1.94308 0.00000 0.00000 0.00000 0.00000 1.94308 A23 1.95931 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0.00000 0.00001 -3.12421 D78 0.00554 0.00000 0.00000 0.00000 0.00000 0.00554 D79 -3.06109 0.00000 0.00005 0.00000 0.00005 -3.06105 D80 0.08035 0.00000 0.00005 0.00000 0.00005 0.08039 D81 0.09293 0.00000 0.00005 0.00000 0.00005 0.09298 D82 -3.04881 0.00000 0.00005 0.00000 0.00005 -3.04877 D83 -3.13844 -0.00000 0.00000 -0.00000 0.00000 -3.13844 D84 0.01037 0.00000 0.00000 0.00000 0.00000 0.01037 D85 0.00330 -0.00000 0.00000 -0.00000 0.00000 0.00331 D86 -3.13107 0.00000 0.00001 0.00000 0.00001 -3.13107 D87 3.13867 -0.00000 -0.00000 -0.00000 -0.00000 3.13867 D88 -0.00176 0.00000 -0.00000 0.00000 -0.00000 -0.00176 D89 -0.00307 -0.00000 -0.00000 -0.00000 -0.00000 -0.00307 D90 3.13969 0.00000 -0.00000 0.00000 -0.00000 3.13968 D91 -0.00119 0.00000 -0.00000 0.00000 -0.00000 -0.00119 D92 -3.14033 0.00000 0.00000 0.00000 0.00000 -3.14033 D93 3.13331 -0.00000 -0.00000 -0.00000 -0.00000 3.13330 D94 -0.00582 -0.00000 -0.00000 0.00000 -0.00000 -0.00583 D95 -0.00119 -0.00000 -0.00000 -0.00000 -0.00000 -0.00119 D96 3.14154 -0.00000 -0.00000 -0.00000 -0.00000 3.14154 D97 3.13796 -0.00000 -0.00000 -0.00000 -0.00000 3.13796 D98 -0.00250 -0.00000 -0.00000 -0.00000 -0.00000 -0.00250 D99 0.00142 -0.00000 0.00000 -0.00000 0.00000 0.00142 D100 -3.14100 -0.00000 0.00000 -0.00000 0.00000 -3.14100 D101 -3.14131 -0.00000 -0.00000 -0.00000 -0.00000 -3.14131 D102 -0.00054 -0.00000 -0.00000 -0.00000 -0.00000 -0.00054 D103 0.00073 0.00000 0.00000 0.00000 0.00000 0.00073 D104 3.14114 -0.00000 0.00000 -0.00000 0.00000 3.14114 D105 -3.14003 0.00000 0.00000 0.00000 0.00000 -3.14003 D106 0.00038 -0.00000 0.00000 -0.00000 0.00000 0.00038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000173 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-3.315150D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230415 5.330083 7.763596 2 9 0 -0.203580 7.355443 1.467815 3 9 0 3.054943 10.102379 4.835542 4 8 0 2.795738 5.892481 5.092400 5 1 0 1.848577 5.713664 5.056488 6 7 0 4.825372 6.250006 1.486282 7 7 0 4.794782 8.246439 2.543004 8 7 0 4.713262 7.233236 3.433530 9 7 0 1.924306 7.702738 8.770838 10 7 0 -0.168175 9.200034 15.905342 11 6 0 4.864258 7.603933 1.395709 12 6 0 4.719665 6.055147 2.783237 13 6 0 4.478086 7.503263 4.826039 14 6 0 2.992691 7.285279 5.184377 15 6 0 2.086296 8.055942 4.170265 16 6 0 1.291248 7.347100 3.270549 17 6 0 0.557316 8.048043 2.330701 18 6 0 0.529608 9.442653 2.312421 19 6 0 1.357727 10.111261 3.179560 20 6 0 2.141007 9.441475 4.067298 21 6 0 2.641612 7.810410 6.510102 22 6 0 2.259315 7.094468 7.629692 23 6 0 1.765543 5.490817 9.380487 24 6 0 1.654978 6.829082 9.751420 25 6 0 1.266451 7.316553 11.080808 26 6 0 1.070485 6.442319 12.152850 27 6 0 0.701263 6.922707 13.394993 28 6 0 0.523252 8.296111 13.582259 29 6 0 0.719687 9.179044 12.516705 30 6 0 1.088482 8.688656 11.278690 31 6 0 0.141665 8.795877 14.864534 32 1 0 4.952243 8.129949 0.460009 33 1 0 4.647776 5.110989 3.294407 34 1 0 1.281007 6.268628 3.235135 35 1 0 -0.185311 9.941276 1.667082 36 1 0 2.660967 8.883476 6.635187 37 1 0 1.585618 4.618594 9.986064 38 1 0 1.211457 5.378270 12.027272 39 1 0 0.551853 6.243780 14.221577 40 1 0 0.581584 10.239928 12.665829 41 1 0 1.242807 9.360572 10.447616 42 1 0 4.763428 8.531813 5.012636 43 1 0 5.075297 6.832086 5.440656 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.047217 0.000000 3 F 5.659342 5.431870 0.000000 4 O 2.787682 4.926842 4.225684 0.000000 5 H 2.760682 4.448074 4.556858 0.964561 0.000000 6 N 6.854540 5.149047 5.403030 4.153470 4.679245 7 N 6.506589 5.189752 3.424512 4.004587 4.627383 8 N 5.341908 5.296631 3.598283 2.868164 3.626225 9 N 2.595714 7.614634 4.745858 4.191340 4.214089 10 N 9.328333 14.554929 11.564740 11.689500 11.572368 11 C 7.256549 5.074438 4.620423 4.568738 5.105757 12 C 5.614807 5.259224 4.833564 3.010015 3.677965 13 C 4.289985 5.763464 2.963247 2.344325 3.189057 14 C 3.325090 4.902439 2.839298 1.409658 1.948159 15 C 4.512550 3.610743 2.359825 2.456462 2.515585 16 C 5.013767 2.341886 3.626484 2.774625 2.483607 17 C 6.301024 1.342844 4.090558 4.157398 3.814000 18 C 7.037136 2.367988 3.630247 5.046519 4.814036 19 C 6.680915 3.600317 2.371265 4.850251 4.806522 20 C 5.529390 4.075037 1.364650 3.751648 3.867892 21 C 2.809333 5.807475 2.868469 2.389997 2.671748 22 C 1.769695 6.640985 4.181845 2.858387 2.949017 23 C 1.690052 8.364487 6.601938 4.428355 4.330533 24 C 2.555302 8.505845 6.069615 4.887230 4.829495 25 C 3.984870 9.724821 7.068443 6.342534 6.261035 26 C 4.674190 10.799398 8.418854 7.288949 7.175981 27 C 6.048752 11.969276 9.429440 8.624457 8.503457 28 C 6.750450 12.172629 9.283164 9.111495 9.006347 29 C 6.299908 11.236365 8.081227 8.380441 8.302896 30 C 4.993987 9.984995 6.883294 7.000250 6.938596 31 C 8.173000 13.478357 10.524962 10.534155 10.421677 32 H 8.281906 5.310183 5.160960 5.578155 6.049694 33 H 5.085792 5.648864 5.461336 2.696952 3.362092 34 H 4.721144 2.551192 4.517277 2.425970 1.986819 35 H 8.016628 2.593563 4.534792 6.083765 5.787701 36 H 3.753036 6.102642 2.208996 3.368145 3.633176 37 H 2.421021 9.124261 7.665422 5.199531 5.056584 38 H 4.384009 10.835759 8.799809 7.132098 7.007870 39 H 6.734830 12.824387 10.452364 9.407460 9.271535 40 H 7.131417 11.590178 8.212784 9.008862 8.943958 41 H 4.942082 9.313935 5.943862 6.566399 6.536907 42 H 4.922907 6.214560 2.327436 3.293059 4.054656 43 H 3.968050 6.627511 3.891376 2.490086 3.436593 6 7 8 9 10 6 N 0.000000 7 N 2.259058 0.000000 8 N 2.184281 1.351394 0.000000 9 N 7.974419 6.879038 6.040328 0.000000 10 N 15.541797 14.286091 13.536721 7.584295 0.000000 11 C 1.357510 1.316787 2.076760 7.940127 15.440285 12 C 1.315764 2.205701 1.345666 6.810283 14.351688 13 C 3.584025 2.421747 1.437812 4.703511 12.133331 14 C 4.255163 3.338894 2.455308 3.765424 11.340038 15 C 4.238832 3.165464 2.849662 4.616955 12.004317 16 C 4.108194 3.689565 3.427785 5.548010 12.853065 17 C 4.707682 4.247417 4.376303 6.592667 13.642738 18 C 5.415633 4.435742 4.862239 6.832543 13.612982 19 C 5.459033 3.961832 4.427996 6.114277 12.849290 20 C 4.904379 3.285438 3.448837 5.019308 12.063578 21 C 5.695825 4.534769 3.753685 2.374247 9.904368 22 C 6.711128 5.799140 4.863012 1.335828 8.877641 23 C 8.500434 7.970001 6.862314 2.299885 7.750568 24 C 8.871258 7.989276 7.030801 1.340654 6.842227 25 C 10.288749 9.284822 8.388582 2.432668 5.374177 26 C 11.309810 10.463000 9.482716 3.708863 4.818763 27 C 12.620547 11.673682 10.743524 4.846349 3.499142 28 C 13.000286 11.836959 11.030983 5.046268 2.586864 29 C 12.128731 10.814382 10.111323 4.202630 3.503085 30 C 10.761161 9.499707 8.763778 2.821339 4.821474 31 C 14.401256 13.182317 12.410044 6.442507 1.158718 32 H 2.145581 2.092183 3.114969 8.855551 16.307118 33 H 2.144345 3.227579 2.127810 6.642721 14.104941 34 H 3.952386 4.091137 3.570742 5.754521 13.085390 35 H 6.226163 5.333014 5.869399 7.741117 14.257552 36 H 6.175032 4.658856 4.145577 2.549082 9.697425 37 H 9.241417 8.880267 7.717137 3.332180 7.687863 38 H 11.177333 10.536506 9.463400 4.063947 5.616822 39 H 13.433195 12.585792 11.605098 5.807128 3.477492 40 H 12.606009 11.144354 10.552075 4.838511 3.483958 41 H 10.139817 8.737317 8.109686 2.454473 5.639452 42 H 4.200672 2.486263 2.045090 4.782474 11.975737 43 H 4.004790 3.236583 2.078591 4.666572 11.941978 11 12 13 14 15 11 C 0.000000 12 C 2.084437 0.000000 13 C 3.453467 2.515639 0.000000 14 C 4.237725 3.203301 1.543477 0.000000 15 C 3.952157 3.586315 2.540896 1.563297 0.000000 16 C 4.043191 3.696033 3.549630 2.561537 1.394291 17 C 4.429581 4.636978 4.679309 3.828358 2.392036 18 C 4.796920 5.408645 5.066556 4.355362 2.792459 19 C 4.665252 5.283158 4.387390 3.831263 2.395129 20 C 4.234388 4.445842 3.129584 2.573405 1.390431 21 C 5.580305 4.613976 2.510586 1.468524 2.417333 22 C 6.775532 5.533682 3.598684 2.560042 3.594719 23 C 8.821790 7.250449 5.670169 4.725814 5.816284 24 C 8.984307 7.651592 5.716977 4.780739 5.730664 25 C 10.335761 9.075546 7.033604 6.144004 6.998175 26 C 11.465519 10.062607 8.149815 7.277710 8.207150 27 C 12.719176 11.380228 9.382346 8.532076 9.396710 28 C 12.955133 11.800453 9.640576 8.811602 9.543921 29 C 11.972259 10.977201 8.722393 7.906701 8.531825 30 C 10.635150 9.606955 7.384529 6.537287 7.205947 31 C 14.322460 13.207097 11.011211 10.203709 10.894792 32 H 1.077018 3.123504 4.436190 5.183914 4.688830 33 H 3.141129 1.076057 2.845640 3.322474 4.000132 34 H 4.243373 3.474788 3.778440 2.786214 2.171969 35 H 5.570903 6.356618 6.137605 5.433727 3.870479 36 H 5.826135 5.203383 2.912030 2.183832 2.662874 37 H 9.667261 7.985402 6.581302 5.669855 6.774183 38 H 11.459785 9.910493 8.188053 7.323571 8.346726 39 H 13.599623 12.175462 10.260493 9.418778 10.327987 40 H 12.341206 11.502249 9.172478 8.397351 8.899919 41 H 9.906448 9.041963 6.746759 5.922045 6.466736 42 H 3.735410 3.332568 1.083584 2.172291 2.846590 43 H 4.123334 2.791413 1.088527 2.146697 3.470712 16 17 18 19 20 16 C 0.000000 17 C 1.383217 0.000000 18 C 2.426819 1.395005 0.000000 19 C 2.766457 2.370251 1.372861 0.000000 20 C 2.396520 2.732307 2.382478 1.360228 0.000000 21 C 3.540175 4.676339 4.974465 4.246738 2.979643 22 C 4.472483 5.646717 6.064589 5.451383 4.267680 23 C 6.403286 7.595965 8.191587 7.743791 6.631640 24 C 6.511707 7.599855 7.964667 7.351897 6.274557 25 C 7.810358 8.809218 9.052506 8.381435 7.380344 26 C 8.930992 9.965756 10.301873 9.698637 8.690058 27 C 10.150496 11.122305 11.366750 10.721609 9.768468 28 C 10.383728 11.254344 11.328012 10.592793 9.719233 29 C 9.443203 10.249887 10.209458 9.405232 8.572135 30 C 8.122266 8.986602 9.015256 8.227527 7.326576 31 C 11.740570 12.563001 12.574751 11.821491 10.999749 32 H 4.681333 4.777194 4.971350 4.923627 4.757697 33 H 4.033242 5.127073 6.056973 5.986680 5.063039 34 H 1.079101 2.123215 3.389754 3.843800 3.391025 35 H 3.388375 2.139210 1.084526 2.167361 3.379733 36 H 3.944283 4.863321 4.851977 3.891947 2.678764 37 H 7.254621 8.451219 9.125322 8.749275 7.655092 38 H 8.975681 10.078644 10.552842 10.035168 8.985260 39 H 11.031275 12.026983 12.331313 11.727445 10.763831 40 H 9.856132 10.565027 10.384190 9.518836 8.775196 41 H 7.454308 8.250875 8.166810 7.307625 6.443739 42 H 4.061335 5.011804 5.103530 4.177753 2.932275 43 H 4.392451 5.618053 6.104441 5.448474 4.159938 21 22 23 24 25 21 C 0.000000 22 C 1.382826 0.000000 23 C 3.793036 2.425034 0.000000 24 C 3.527406 2.222022 1.393115 0.000000 25 C 4.798575 3.597958 2.544307 1.468283 0.000000 26 C 6.015041 4.722030 3.012384 2.501616 1.397126 27 C 7.207961 5.974590 4.393093 3.767488 2.414540 28 C 7.398565 6.315926 5.202678 4.255386 2.787317 29 C 6.453389 5.531618 4.953049 3.747518 2.414461 30 C 5.091460 4.150598 3.779915 2.472142 1.397675 31 C 8.775957 7.728012 6.605692 5.683514 4.215462 32 H 6.484191 7.728417 9.833361 9.944572 11.271559 33 H 4.653199 5.332319 6.744768 7.321318 8.770742 34 H 3.867007 4.577251 6.213301 6.551025 7.915362 35 H 5.998911 7.045086 9.116416 8.856011 9.880032 36 H 1.080505 2.085884 4.455175 3.865676 4.915636 37 H 4.835817 3.483720 1.076972 2.223988 2.929047 38 H 6.196759 4.835499 2.706502 2.735155 2.157721 39 H 8.141761 6.862364 5.047390 4.641311 3.394985 40 H 6.931035 6.170200 5.894852 4.613006 3.395210 41 H 4.456869 3.756223 4.048088 2.657633 2.139977 42 H 2.695353 3.896861 6.108444 5.917586 7.108335 43 H 2.832605 3.576378 5.317494 5.502843 6.823001 26 27 28 29 30 26 C 0.000000 27 C 1.382035 0.000000 28 C 2.404001 1.397495 0.000000 29 C 2.783004 2.421319 1.397700 0.000000 30 C 2.410499 2.783389 2.404165 1.381727 0.000000 31 C 3.708796 2.445703 1.428146 2.448107 3.710288 32 H 12.435379 13.669019 13.850524 12.821039 11.501507 33 H 9.645800 10.994505 11.532415 10.818028 9.445477 34 H 8.921890 10.197384 10.571086 9.743363 8.401926 35 H 11.125244 12.142557 12.049070 10.913952 9.776227 36 H 6.239670 7.306165 7.292232 6.200660 4.906403 37 H 2.878592 4.208541 5.252178 5.286935 4.299235 38 H 1.080668 2.125146 3.377189 3.863582 3.396197 39 H 2.141969 1.080049 2.149792 3.398608 3.863415 40 H 3.863159 3.398522 2.149807 1.080178 2.141855 41 H 3.384334 3.863093 3.387746 2.141900 1.079801 42 H 8.305809 9.452742 9.564157 8.548789 7.265897 43 H 7.825854 9.078099 9.441938 8.634235 7.309185 31 32 33 34 35 31 C 0.000000 32 H 15.201166 0.000000 33 H 12.951883 4.152184 0.000000 34 H 11.955250 4.964254 3.560727 0.000000 35 H 13.251098 5.579641 7.024143 4.254083 0.000000 36 H 8.606783 6.629522 5.416629 4.505782 5.822569 37 H 6.582868 10.696237 7.375468 6.956324 10.033573 38 H 4.568867 12.464621 9.388432 8.837378 11.406381 39 H 2.663615 14.570580 11.724455 11.010640 13.108403 40 H 2.667043 13.135323 11.430812 10.256627 11.029495 41 H 4.586999 10.725047 8.990059 7.847385 8.914848 42 H 10.885326 4.574227 3.829846 4.517606 6.137535 43 H 10.816963 5.148439 2.784122 4.424753 7.181986 36 37 38 39 40 36 H 0.000000 37 H 5.529373 0.000000 38 H 6.592581 2.209895 0.000000 39 H 8.304798 4.652899 2.449318 0.000000 40 H 6.521690 6.307821 4.943704 4.288407 0.000000 41 H 4.095536 4.776704 4.284276 4.943136 2.476075 42 H 2.678932 7.081436 8.471508 10.381573 8.886891 43 H 3.385866 6.143138 7.773439 9.895061 9.165695 41 42 43 41 H 0.000000 42 H 6.528447 0.000000 43 H 6.793443 1.780319 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3366378 0.0584630 0.0557306 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.4821893106 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.4469433312 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-47478.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= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1279. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 2467 2415. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1279. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2817 1302. Error on total polarization charges = 0.00602 SCF Done: E(RPW6B95D3) = -1756.79213802 A.U. after 5 cycles NFock= 5 Conv=0.38D-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 -0.000000570 -0.000000080 -0.000000155 2 9 -0.000000971 0.000001129 0.000000403 3 9 0.000000575 -0.000000045 0.000000128 4 8 -0.000000838 -0.000000045 -0.000000218 5 1 -0.000000921 0.000000209 -0.000000077 6 7 -0.000001333 -0.000000482 -0.000000563 7 7 -0.000000530 -0.000000561 -0.000000389 8 7 -0.000000694 -0.000000546 -0.000000470 9 7 0.000000361 -0.000000029 -0.000000013 10 7 0.000002037 0.000000114 0.000000463 11 6 -0.000000924 -0.000000474 -0.000000439 12 6 -0.000001180 -0.000000523 -0.000000512 13 6 -0.000000400 -0.000000611 -0.000000395 14 6 -0.000000375 -0.000000091 -0.000000187 15 6 -0.000000305 0.000000043 0.000000066 16 6 -0.000000698 0.000000565 0.000000109 17 6 -0.000000581 0.000000934 0.000000340 18 6 -0.000000191 0.000000759 0.000000412 19 6 0.000000059 0.000000539 0.000000177 20 6 0.000000011 0.000000106 0.000000071 21 6 0.000000001 -0.000000144 -0.000000070 22 6 -0.000000049 -0.000000061 -0.000000009 23 6 -0.000000243 -0.000000092 -0.000000090 24 6 0.000000253 -0.000000019 -0.000000020 25 6 0.000000605 -0.000000002 0.000000165 26 6 0.000000502 -0.000000025 0.000000143 27 6 0.000000867 0.000000033 0.000000199 28 6 0.000001351 0.000000046 0.000000315 29 6 0.000001454 0.000000082 0.000000375 30 6 0.000001092 0.000000081 0.000000245 31 6 0.000001707 0.000000122 0.000000468 32 1 -0.000000914 -0.000000448 -0.000000435 33 1 -0.000001392 -0.000000550 -0.000000586 34 1 -0.000001034 0.000000543 0.000000066 35 1 -0.000000102 0.000001080 0.000000590 36 1 0.000000361 -0.000000139 0.000000009 37 1 -0.000000425 -0.000000034 -0.000000095 38 1 0.000000148 -0.000000051 0.000000002 39 1 0.000000790 0.000000019 0.000000173 40 1 0.000001823 0.000000114 0.000000449 41 1 0.000001173 0.000000054 0.000000271 42 1 -0.000000015 -0.000000697 -0.000000373 43 1 -0.000000484 -0.000000824 -0.000000541 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002037 RMS 0.000000594 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 0.000000029 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= -1.36D-11 DEPred=-3.32D-11 R= 4.12D-01 Trust test= 4.12D-01 RLast= 9.52D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 ITU= 0 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 0 0 1 1 0 -1 1 0 Eigenvalues --- 0.00081 0.00365 0.00546 0.00676 0.01102 Eigenvalues --- 0.01199 0.01471 0.01527 0.01617 0.01837 Eigenvalues --- 0.01842 0.01881 0.01976 0.02089 0.02119 Eigenvalues --- 0.02123 0.02124 0.02182 0.02188 0.02218 Eigenvalues --- 0.02227 0.02233 0.02254 0.02259 0.02274 Eigenvalues --- 0.02306 0.02370 0.02429 0.02507 0.02528 Eigenvalues --- 0.02594 0.03417 0.04304 0.05312 0.05442 Eigenvalues --- 0.05604 0.06245 0.06375 0.07227 0.07486 Eigenvalues --- 0.08121 0.08155 0.09312 0.12724 0.13092 Eigenvalues --- 0.15446 0.15741 0.15855 0.15915 0.15985 Eigenvalues --- 0.16001 0.16006 0.16012 0.16041 0.16123 Eigenvalues --- 0.16218 0.16572 0.19839 0.21723 0.22058 Eigenvalues --- 0.22871 0.23068 0.23301 0.23491 0.23667 Eigenvalues --- 0.23928 0.24293 0.24799 0.24915 0.24933 Eigenvalues --- 0.25145 0.25788 0.25867 0.26257 0.26577 Eigenvalues --- 0.27582 0.31178 0.32866 0.34156 0.34716 Eigenvalues --- 0.34914 0.35417 0.35516 0.35805 0.35860 Eigenvalues --- 0.35883 0.35948 0.35980 0.36066 0.36269 Eigenvalues --- 0.36442 0.36517 0.37066 0.38648 0.39792 Eigenvalues --- 0.40652 0.41157 0.41752 0.42328 0.43004 Eigenvalues --- 0.43760 0.44777 0.45069 0.46141 0.46298 Eigenvalues --- 0.46790 0.47257 0.47518 0.47620 0.49511 Eigenvalues --- 0.49818 0.51380 0.52337 0.52680 0.53706 Eigenvalues --- 0.53913 0.54486 0.54618 0.55997 0.57070 Eigenvalues --- 0.60965 0.67436 1.28702 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 71 70 69 68 67 66 65 64 63 62 RFO step: Lambda=-1.24958779D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.72184 0.27816 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000805 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34424 0.00000 -0.00000 0.00000 -0.00000 3.34424 R2 3.19374 -0.00000 -0.00000 0.00000 -0.00000 3.19374 R3 2.53761 -0.00000 0.00000 -0.00000 -0.00000 2.53761 R4 2.57882 0.00000 0.00000 0.00000 0.00000 2.57882 R5 1.82276 0.00000 -0.00000 0.00000 0.00000 1.82276 R6 2.66387 -0.00000 0.00000 -0.00000 0.00000 2.66387 R7 2.56532 0.00000 0.00000 -0.00000 -0.00000 2.56532 R8 2.48643 0.00000 0.00000 -0.00000 0.00000 2.48643 R9 2.55376 -0.00000 -0.00000 0.00000 -0.00000 2.55376 R10 2.48837 -0.00000 -0.00000 0.00000 -0.00000 2.48837 R11 2.54294 -0.00000 -0.00000 0.00000 0.00000 2.54294 R12 2.71707 -0.00000 0.00000 -0.00000 0.00000 2.71707 R13 2.52435 -0.00000 -0.00000 0.00000 -0.00000 2.52435 R14 2.53347 0.00000 0.00000 -0.00000 0.00000 2.53347 R15 2.18966 -0.00000 -0.00000 -0.00000 -0.00000 2.18966 R16 2.03527 0.00000 0.00000 -0.00000 -0.00000 2.03527 R17 2.03345 0.00000 -0.00000 0.00000 0.00000 2.03345 R18 2.91675 -0.00000 0.00000 -0.00000 -0.00000 2.91675 R19 2.04768 0.00000 -0.00000 0.00000 0.00000 2.04768 R20 2.05702 0.00000 -0.00000 0.00000 0.00000 2.05702 R21 2.95420 -0.00000 -0.00000 0.00000 -0.00000 2.95420 R22 2.77511 -0.00000 0.00000 0.00000 0.00000 2.77511 R23 2.63483 -0.00000 -0.00000 0.00000 0.00000 2.63483 R24 2.62753 0.00000 0.00000 0.00000 0.00000 2.62753 R25 2.61390 -0.00000 -0.00000 -0.00000 -0.00000 2.61390 R26 2.03921 -0.00000 -0.00000 -0.00000 -0.00000 2.03921 R27 2.63618 -0.00000 -0.00000 -0.00000 -0.00000 2.63618 R28 2.59433 -0.00000 0.00000 -0.00000 -0.00000 2.59433 R29 2.04946 -0.00000 -0.00000 -0.00000 -0.00000 2.04946 R30 2.57046 0.00000 0.00000 -0.00000 0.00000 2.57046 R31 2.61316 -0.00000 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0.00000 0.00000 -0.00000 0.00000 -0.00583 D95 -0.00119 0.00000 0.00000 -0.00000 0.00000 -0.00119 D96 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 D97 3.13796 0.00000 0.00000 0.00000 0.00000 3.13796 D98 -0.00250 0.00000 0.00000 0.00000 0.00000 -0.00250 D99 0.00142 0.00000 -0.00000 -0.00000 -0.00000 0.00142 D100 -3.14100 0.00000 -0.00000 0.00000 0.00000 -3.14100 D101 -3.14131 0.00000 0.00000 -0.00000 0.00000 -3.14131 D102 -0.00054 0.00000 0.00000 0.00000 0.00000 -0.00054 D103 0.00073 -0.00000 -0.00000 0.00000 -0.00000 0.00073 D104 3.14114 0.00000 -0.00000 0.00000 -0.00000 3.14114 D105 -3.14003 -0.00000 -0.00000 -0.00000 -0.00000 -3.14003 D106 0.00038 0.00000 -0.00000 -0.00000 -0.00000 0.00038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000049 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-4.047958D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230419 5.330083 7.763597 2 9 0 -0.203580 7.355436 1.467816 3 9 0 3.054938 10.102380 4.835541 4 8 0 2.795742 5.892481 5.092400 5 1 0 1.848581 5.713663 5.056489 6 7 0 4.825373 6.250009 1.486282 7 7 0 4.794780 8.246443 2.543003 8 7 0 4.713262 7.233239 3.433530 9 7 0 1.924306 7.702738 8.770838 10 7 0 -0.168175 9.200035 15.905342 11 6 0 4.864257 7.603936 1.395708 12 6 0 4.719668 6.055150 2.783237 13 6 0 4.478086 7.503266 4.826039 14 6 0 2.992692 7.285280 5.184377 15 6 0 2.086295 8.055941 4.170265 16 6 0 1.291248 7.347096 3.270550 17 6 0 0.557315 8.048038 2.330702 18 6 0 0.529604 9.442648 2.312421 19 6 0 1.357721 10.111258 3.179560 20 6 0 2.141003 9.441474 4.067298 21 6 0 2.641612 7.810411 6.510102 22 6 0 2.259316 7.094468 7.629692 23 6 0 1.765546 5.490817 9.380487 24 6 0 1.654979 6.829082 9.751420 25 6 0 1.266452 7.316553 11.080808 26 6 0 1.070471 6.442318 12.152846 27 6 0 0.701249 6.922707 13.394990 28 6 0 0.523252 8.296111 13.582259 29 6 0 0.719701 9.179045 12.516708 30 6 0 1.088496 8.688657 11.278693 31 6 0 0.141666 8.795877 14.864534 32 1 0 4.952241 8.129952 0.460009 33 1 0 4.647781 5.110992 3.294408 34 1 0 1.281009 6.268625 3.235136 35 1 0 -0.185317 9.941269 1.667082 36 1 0 2.660966 8.883476 6.635186 37 1 0 1.585623 4.618594 9.986065 38 1 0 1.211431 5.378268 12.027266 39 1 0 0.551828 6.243778 14.221570 40 1 0 0.581609 10.239930 12.665834 41 1 0 1.242831 9.360574 10.447622 42 1 0 4.763426 8.531817 5.012635 43 1 0 5.075299 6.832091 5.440655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.047216 0.000000 3 F 5.659342 5.431870 0.000000 4 O 2.787682 4.926842 4.225684 0.000000 5 H 2.760682 4.448074 4.556858 0.964561 0.000000 6 N 6.854541 5.149047 5.403030 4.153470 4.679245 7 N 6.506589 5.189752 3.424512 4.004587 4.627383 8 N 5.341909 5.296631 3.598283 2.868164 3.626225 9 N 2.595714 7.614634 4.745858 4.191340 4.214089 10 N 9.328333 14.554929 11.564739 11.689501 11.572369 11 C 7.256550 5.074438 4.620423 4.568738 5.105756 12 C 5.614808 5.259224 4.833564 3.010015 3.677965 13 C 4.289986 5.763464 2.963247 2.344325 3.189057 14 C 3.325090 4.902439 2.839298 1.409658 1.948159 15 C 4.512550 3.610743 2.359825 2.456462 2.515585 16 C 5.013766 2.341886 3.626484 2.774625 2.483607 17 C 6.301024 1.342844 4.090558 4.157398 3.813999 18 C 7.037135 2.367988 3.630247 5.046518 4.814036 19 C 6.680915 3.600317 2.371265 4.850251 4.806521 20 C 5.529390 4.075037 1.364651 3.751648 3.867892 21 C 2.809333 5.807475 2.868469 2.389997 2.671749 22 C 1.769695 6.640985 4.181845 2.858387 2.949017 23 C 1.690052 8.364486 6.601938 4.428355 4.330533 24 C 2.555302 8.505844 6.069615 4.887231 4.829494 25 C 3.984870 9.724820 7.068443 6.342534 6.261035 26 C 4.674190 10.799391 8.418855 7.288949 7.175979 27 C 6.048752 11.969271 9.429440 8.624457 8.503455 28 C 6.750450 12.172628 9.283163 9.111496 9.006347 29 C 6.299908 11.236370 8.081225 8.380441 8.302898 30 C 4.993987 9.985001 6.883293 7.000250 6.938598 31 C 8.173000 13.478357 10.524961 10.534155 10.421677 32 H 8.281907 5.310183 5.160961 5.578155 6.049693 33 H 5.085793 5.648864 5.461336 2.696952 3.362092 34 H 4.721144 2.551192 4.517277 2.425970 1.986819 35 H 8.016627 2.593563 4.534792 6.083765 5.787700 36 H 3.753036 6.102642 2.208996 3.368145 3.633176 37 H 2.421021 9.124259 7.665421 5.199531 5.056584 38 H 4.384009 10.835748 8.799810 7.132098 7.007866 39 H 6.734830 12.824378 10.452364 9.407460 9.271532 40 H 7.131417 11.590187 8.212781 9.008862 8.943962 41 H 4.942082 9.313946 5.943859 6.566399 6.536911 42 H 4.922907 6.214560 2.327437 3.293059 4.054656 43 H 3.968051 6.627511 3.891377 2.490086 3.436593 6 7 8 9 10 6 N 0.000000 7 N 2.259058 0.000000 8 N 2.184281 1.351394 0.000000 9 N 7.974419 6.879038 6.040328 0.000000 10 N 15.541797 14.286090 13.536721 7.584295 0.000000 11 C 1.357510 1.316787 2.076760 7.940127 15.440284 12 C 1.315764 2.205701 1.345666 6.810283 14.351688 13 C 3.584025 2.421747 1.437812 4.703511 12.133331 14 C 4.255163 3.338894 2.455308 3.765424 11.340038 15 C 4.238832 3.165464 2.849662 4.616954 12.004317 16 C 4.108194 3.689565 3.427785 5.548010 12.853065 17 C 4.707683 4.247417 4.376303 6.592667 13.642738 18 C 5.415634 4.435742 4.862240 6.832542 13.612981 19 C 5.459033 3.961832 4.427996 6.114276 12.849288 20 C 4.904379 3.285439 3.448838 5.019308 12.063577 21 C 5.695825 4.534769 3.753685 2.374247 9.904368 22 C 6.711128 5.799141 4.863012 1.335828 8.877641 23 C 8.500434 7.970001 6.862315 2.299885 7.750568 24 C 8.871258 7.989276 7.030801 1.340654 6.842227 25 C 10.288750 9.284822 8.388582 2.432668 5.374178 26 C 11.309812 10.463003 9.482719 3.708864 4.818763 27 C 12.620548 11.673684 10.743527 4.846349 3.499142 28 C 13.000286 11.836959 11.030983 5.046268 2.586864 29 C 12.128730 10.814379 10.111321 4.202630 3.503085 30 C 10.761160 9.499704 8.763775 2.821339 4.821474 31 C 14.401256 13.182317 12.410044 6.442507 1.158718 32 H 2.145581 2.092183 3.114969 8.855551 16.307117 33 H 2.144345 3.227579 2.127810 6.642722 14.104941 34 H 3.952385 4.091136 3.570742 5.754521 13.085390 35 H 6.226163 5.333014 5.869399 7.741116 14.257551 36 H 6.175032 4.658856 4.145577 2.549082 9.697424 37 H 9.241417 8.880267 7.717137 3.332180 7.687864 38 H 11.177336 10.536511 9.463405 4.063948 5.616822 39 H 13.433197 12.585796 11.605102 5.807129 3.477492 40 H 12.606006 11.144349 10.552071 4.838510 3.483959 41 H 10.139814 8.737313 8.109681 2.454472 5.639452 42 H 4.200672 2.486263 2.045090 4.782474 11.975737 43 H 4.004790 3.236583 2.078591 4.666572 11.941978 11 12 13 14 15 11 C 0.000000 12 C 2.084437 0.000000 13 C 3.453467 2.515639 0.000000 14 C 4.237725 3.203301 1.543477 0.000000 15 C 3.952157 3.586316 2.540896 1.563297 0.000000 16 C 4.043190 3.696033 3.549630 2.561537 1.394291 17 C 4.429581 4.636978 4.679309 3.828358 2.392036 18 C 4.796920 5.408645 5.066556 4.355362 2.792459 19 C 4.665253 5.283159 4.387390 3.831263 2.395129 20 C 4.234389 4.445842 3.129584 2.573405 1.390431 21 C 5.580305 4.613976 2.510586 1.468524 2.417333 22 C 6.775532 5.533682 3.598684 2.560042 3.594719 23 C 8.821790 7.250450 5.670170 4.725814 5.816284 24 C 8.984307 7.651592 5.716978 4.780739 5.730664 25 C 10.335761 9.075546 7.033605 6.144004 6.998175 26 C 11.465521 10.062610 8.149819 7.277711 8.207148 27 C 12.719177 11.380231 9.382349 8.532076 9.396708 28 C 12.955133 11.800453 9.640576 8.811602 9.543921 29 C 11.972257 10.977199 8.722389 7.906700 8.531826 30 C 10.635148 9.606953 7.384526 6.537286 7.205948 31 C 14.322460 13.207098 11.011211 10.203709 10.894792 32 H 1.077018 3.123504 4.436190 5.183914 4.688830 33 H 3.141129 1.076057 2.845640 3.322474 4.000132 34 H 4.243372 3.474788 3.778440 2.786214 2.171969 35 H 5.570904 6.356618 6.137605 5.433727 3.870479 36 H 5.826135 5.203383 2.912030 2.183832 2.662874 37 H 9.667261 7.985403 6.581302 5.669855 6.774183 38 H 11.459789 9.910498 8.188060 7.323572 8.346723 39 H 13.599626 12.175465 10.260498 9.418779 10.327985 40 H 12.341203 11.502245 9.172473 8.397350 8.899921 41 H 9.906445 9.041959 6.746752 5.922044 6.466739 42 H 3.735410 3.332568 1.083584 2.172291 2.846590 43 H 4.123334 2.791412 1.088527 2.146697 3.470712 16 17 18 19 20 16 C 0.000000 17 C 1.383217 0.000000 18 C 2.426819 1.395005 0.000000 19 C 2.766457 2.370251 1.372861 0.000000 20 C 2.396520 2.732306 2.382478 1.360228 0.000000 21 C 3.540175 4.676339 4.974465 4.246738 2.979643 22 C 4.472483 5.646716 6.064588 5.451382 4.267680 23 C 6.403286 7.595964 8.191586 7.743790 6.631639 24 C 6.511706 7.599854 7.964666 7.351896 6.274556 25 C 7.810358 8.809217 9.052505 8.381434 7.380343 26 C 8.930988 9.965751 10.301868 9.698634 8.690056 27 C 10.150492 11.122300 11.366745 10.721605 9.768466 28 C 10.383728 11.254343 11.328011 10.592792 9.719232 29 C 9.443206 10.249891 10.209461 9.405233 8.572135 30 C 8.122269 8.986606 9.015259 8.227529 7.326577 31 C 11.740570 12.563000 12.574750 11.821490 10.999748 32 H 4.681333 4.777194 4.971351 4.923628 4.757697 33 H 4.033242 5.127073 6.056973 5.986680 5.063039 34 H 1.079101 2.123215 3.389754 3.843800 3.391025 35 H 3.388375 2.139210 1.084526 2.167361 3.379733 36 H 3.944283 4.863321 4.851977 3.891947 2.678764 37 H 7.254621 8.451218 9.125321 8.749274 7.655091 38 H 8.975675 10.078636 10.552833 10.035163 8.985257 39 H 11.031270 12.026976 12.331306 11.727440 10.763828 40 H 9.856138 10.565034 10.384196 9.518840 8.775197 41 H 7.454314 8.250883 8.166819 7.307630 6.443741 42 H 4.061335 5.011804 5.103530 4.177753 2.932276 43 H 4.392451 5.618053 6.104441 5.448474 4.159938 21 22 23 24 25 21 C 0.000000 22 C 1.382826 0.000000 23 C 3.793036 2.425034 0.000000 24 C 3.527406 2.222022 1.393115 0.000000 25 C 4.798575 3.597958 2.544307 1.468283 0.000000 26 C 6.015042 4.722030 3.012384 2.501616 1.397126 27 C 7.207962 5.974590 4.393093 3.767489 2.414540 28 C 7.398565 6.315926 5.202678 4.255386 2.787317 29 C 6.453388 5.531618 4.953050 3.747518 2.414461 30 C 5.091459 4.150598 3.779916 2.472142 1.397675 31 C 8.775957 7.728012 6.605693 5.683515 4.215462 32 H 6.484191 7.728417 9.833361 9.944572 11.271559 33 H 4.653199 5.332320 6.744769 7.321318 8.770743 34 H 3.867007 4.577251 6.213301 6.551025 7.915361 35 H 5.998910 7.045085 9.116414 8.856010 9.880031 36 H 1.080505 2.085884 4.455175 3.865677 4.915635 37 H 4.835817 3.483720 1.076972 2.223988 2.929047 38 H 6.196760 4.835500 2.706501 2.735155 2.157721 39 H 8.141762 6.862365 5.047390 4.641311 3.394985 40 H 6.931033 6.170199 5.894853 4.613006 3.395210 41 H 4.456867 3.756222 4.048089 2.657633 2.139977 42 H 2.695353 3.896861 6.108445 5.917587 7.108335 43 H 2.832605 3.576378 5.317495 5.502843 6.823001 26 27 28 29 30 26 C 0.000000 27 C 1.382035 0.000000 28 C 2.404001 1.397495 0.000000 29 C 2.783004 2.421319 1.397700 0.000000 30 C 2.410499 2.783389 2.404165 1.381727 0.000000 31 C 3.708797 2.445703 1.428147 2.448108 3.710288 32 H 12.435381 13.669020 13.850524 12.821037 11.501505 33 H 9.645802 10.994507 11.532416 10.818026 9.445476 34 H 8.921886 10.197381 10.571086 9.743367 8.401930 35 H 11.125237 12.142551 12.049069 10.913955 9.776231 36 H 6.239671 7.306165 7.292231 6.200658 4.906401 37 H 2.878592 4.208542 5.252179 5.286936 4.299237 38 H 1.080668 2.125146 3.377189 3.863582 3.396197 39 H 2.141969 1.080049 2.149792 3.398608 3.863415 40 H 3.863159 3.398522 2.149807 1.080178 2.141855 41 H 3.384334 3.863093 3.387746 2.141900 1.079801 42 H 8.305813 9.452745 9.564157 8.548785 7.265893 43 H 7.825859 9.078103 9.441938 8.634231 7.309181 31 32 33 34 35 31 C 0.000000 32 H 15.201166 0.000000 33 H 12.951883 4.152184 0.000000 34 H 11.955250 4.964253 3.560727 0.000000 35 H 13.251097 5.579642 7.024144 4.254083 0.000000 36 H 8.606783 6.629522 5.416629 4.505782 5.822569 37 H 6.582870 10.696237 7.375469 6.956323 10.033572 38 H 4.568867 12.464625 9.388437 8.837371 11.406371 39 H 2.663615 14.570582 11.724458 11.010634 13.108394 40 H 2.667043 13.135320 11.430809 10.256632 11.029502 41 H 4.586999 10.725044 8.990056 7.847392 8.914858 42 H 10.885325 4.574227 3.829846 4.517606 6.137535 43 H 10.816963 5.148439 2.784121 4.424753 7.181986 36 37 38 39 40 36 H 0.000000 37 H 5.529373 0.000000 38 H 6.592584 2.209893 0.000000 39 H 8.304799 4.652898 2.449317 0.000000 40 H 6.521687 6.307823 4.943704 4.288407 0.000000 41 H 4.095533 4.776705 4.284276 4.943136 2.476075 42 H 2.678932 7.081437 8.471516 10.381579 8.886884 43 H 3.385866 6.143138 7.773449 9.895068 9.165688 41 42 43 41 H 0.000000 42 H 6.528438 0.000000 43 H 6.793434 1.780319 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3366378 0.0584630 0.0557306 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.4821790329 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.4469330541 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-47478.chk" B after Tr= 0.000011 -0.000007 0.000004 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2308. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2673 235. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2308. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-15 for 3364 2669. Error on total polarization charges = 0.00602 SCF Done: E(RPW6B95D3) = -1756.79213802 A.U. after 5 cycles NFock= 5 Conv=0.15D-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 -0.000000574 -0.000000055 -0.000000166 2 9 -0.000001009 0.000001100 0.000000356 3 9 0.000000411 -0.000000172 -0.000000006 4 8 -0.000000875 -0.000000083 -0.000000222 5 1 -0.000000877 0.000000233 -0.000000075 6 7 -0.000001337 -0.000000482 -0.000000533 7 7 -0.000000524 -0.000000535 -0.000000388 8 7 -0.000000697 -0.000000582 -0.000000456 9 7 0.000000358 -0.000000097 0.000000025 10 7 0.000002020 0.000000133 0.000000512 11 6 -0.000000923 -0.000000486 -0.000000458 12 6 -0.000001182 -0.000000528 -0.000000530 13 6 -0.000000363 -0.000000582 -0.000000384 14 6 -0.000000411 -0.000000167 -0.000000106 15 6 -0.000000294 0.000000257 0.000000058 16 6 -0.000000674 0.000000512 0.000000146 17 6 -0.000000650 0.000000735 0.000000293 18 6 -0.000000224 0.000000801 0.000000347 19 6 0.000000251 0.000000665 0.000000391 20 6 0.000000159 0.000000158 0.000000163 21 6 -0.000000019 -0.000000127 -0.000000009 22 6 -0.000000016 -0.000000044 -0.000000098 23 6 -0.000000244 -0.000000036 -0.000000090 24 6 0.000000238 0.000000007 0.000000031 25 6 0.000000614 0.000000012 0.000000132 26 6 0.000000518 0.000000003 0.000000115 27 6 0.000000873 0.000000080 0.000000220 28 6 0.000001345 0.000000077 0.000000328 29 6 0.000001438 0.000000042 0.000000386 30 6 0.000001074 0.000000044 0.000000279 31 6 0.000001750 0.000000064 0.000000328 32 1 -0.000000913 -0.000000443 -0.000000437 33 1 -0.000001394 -0.000000535 -0.000000590 34 1 -0.000001038 0.000000527 0.000000057 35 1 -0.000000167 0.000001124 0.000000524 36 1 0.000000367 -0.000000178 -0.000000005 37 1 -0.000000427 -0.000000029 -0.000000101 38 1 0.000000163 -0.000000050 0.000000010 39 1 0.000000809 0.000000022 0.000000167 40 1 0.000001809 0.000000091 0.000000440 41 1 0.000001153 0.000000046 0.000000280 42 1 -0.000000023 -0.000000706 -0.000000379 43 1 -0.000000495 -0.000000814 -0.000000554 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002020 RMS 0.000000593 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 0.000000021 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= 2.27D-12 DEPred=-4.05D-12 R=-5.62D-01 Trust test=-5.62D-01 RLast= 2.65D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 ITU= 0 0 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 0 0 1 1 0 -1 1 0 Eigenvalues --- 0.00085 0.00357 0.00558 0.00671 0.01089 Eigenvalues --- 0.01189 0.01464 0.01532 0.01617 0.01840 Eigenvalues --- 0.01848 0.01881 0.01966 0.02088 0.02120 Eigenvalues --- 0.02123 0.02139 0.02182 0.02188 0.02217 Eigenvalues --- 0.02227 0.02233 0.02254 0.02259 0.02276 Eigenvalues --- 0.02306 0.02367 0.02430 0.02508 0.02528 Eigenvalues --- 0.02596 0.03421 0.04306 0.05305 0.05446 Eigenvalues --- 0.05610 0.06238 0.06382 0.07188 0.07483 Eigenvalues --- 0.08118 0.08148 0.09305 0.12725 0.13094 Eigenvalues --- 0.15462 0.15720 0.15843 0.15916 0.15979 Eigenvalues --- 0.16001 0.16004 0.16011 0.16036 0.16121 Eigenvalues --- 0.16215 0.16578 0.19815 0.21583 0.22058 Eigenvalues --- 0.22862 0.23069 0.23309 0.23507 0.23674 Eigenvalues --- 0.23928 0.24323 0.24797 0.24912 0.24931 Eigenvalues --- 0.25150 0.25818 0.25868 0.26258 0.26609 Eigenvalues --- 0.27584 0.31143 0.32866 0.34258 0.34687 Eigenvalues --- 0.34920 0.35414 0.35516 0.35797 0.35860 Eigenvalues --- 0.35885 0.35939 0.35979 0.36061 0.36269 Eigenvalues --- 0.36442 0.36530 0.37088 0.38579 0.39877 Eigenvalues --- 0.40510 0.41177 0.41751 0.42342 0.43004 Eigenvalues --- 0.43813 0.44820 0.45056 0.46147 0.46306 Eigenvalues --- 0.46793 0.47257 0.47505 0.47653 0.49553 Eigenvalues --- 0.49822 0.51381 0.52327 0.52690 0.53684 Eigenvalues --- 0.53909 0.54488 0.54591 0.56012 0.57047 Eigenvalues --- 0.60949 0.67564 1.28699 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 72 71 70 69 68 67 66 65 64 63 RFO step: Lambda=-2.83242004D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.53556145D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001233 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34424 -0.00000 0.00000 -0.00000 -0.00000 3.34424 R2 3.19374 -0.00000 0.00000 -0.00000 -0.00000 3.19374 R3 2.53761 0.00000 0.00000 0.00000 0.00000 2.53761 R4 2.57882 -0.00000 0.00000 0.00000 0.00000 2.57882 R5 1.82276 -0.00000 0.00000 -0.00000 -0.00000 1.82276 R6 2.66387 -0.00000 0.00000 -0.00000 -0.00000 2.66387 R7 2.56532 0.00000 0.00000 -0.00000 -0.00000 2.56532 R8 2.48643 -0.00000 0.00000 -0.00000 -0.00000 2.48643 R9 2.55376 -0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48837 0.00000 0.00000 0.00000 0.00000 2.48837 R11 2.54294 -0.00000 0.00000 -0.00000 -0.00000 2.54294 R12 2.71707 -0.00000 0.00000 -0.00000 -0.00000 2.71707 R13 2.52435 -0.00000 0.00000 0.00000 0.00000 2.52435 R14 2.53347 -0.00000 0.00000 -0.00000 -0.00000 2.53347 R15 2.18966 0.00000 0.00000 0.00000 0.00000 2.18966 R16 2.03527 0.00000 0.00000 0.00000 0.00000 2.03527 R17 2.03345 -0.00000 0.00000 -0.00000 -0.00000 2.03345 R18 2.91675 0.00000 0.00000 0.00000 0.00000 2.91675 R19 2.04768 -0.00000 0.00000 -0.00000 -0.00000 2.04768 R20 2.05702 -0.00000 0.00000 -0.00000 -0.00000 2.05702 R21 2.95420 -0.00000 0.00000 -0.00000 -0.00000 2.95420 R22 2.77511 -0.00000 0.00000 -0.00000 -0.00000 2.77511 R23 2.63483 0.00000 0.00000 -0.00000 -0.00000 2.63483 R24 2.62753 -0.00000 0.00000 -0.00000 -0.00000 2.62753 R25 2.61390 0.00000 0.00000 0.00000 0.00000 2.61390 R26 2.03921 0.00000 0.00000 0.00000 0.00000 2.03921 R27 2.63618 0.00000 0.00000 0.00000 0.00000 2.63618 R28 2.59433 0.00000 0.00000 0.00000 0.00000 2.59433 R29 2.04946 0.00000 0.00000 0.00000 0.00000 2.04946 R30 2.57046 0.00000 0.00000 0.00000 0.00000 2.57046 R31 2.61316 -0.00000 0.00000 -0.00000 -0.00000 2.61316 R32 2.04186 -0.00000 0.00000 -0.00000 -0.00000 2.04186 R33 2.63261 0.00000 0.00000 0.00000 0.00000 2.63261 R34 2.03518 0.00000 0.00000 0.00000 0.00000 2.03518 R35 2.77465 -0.00000 0.00000 -0.00000 -0.00000 2.77465 R36 2.64018 -0.00000 0.00000 -0.00000 -0.00000 2.64018 R37 2.64122 -0.00000 0.00000 -0.00000 -0.00000 2.64122 R38 2.61167 -0.00000 0.00000 -0.00000 -0.00000 2.61167 R39 2.04217 0.00000 0.00000 0.00000 0.00000 2.04217 R40 2.64088 -0.00000 0.00000 -0.00000 -0.00000 2.64088 R41 2.04100 -0.00000 0.00000 -0.00000 -0.00000 2.04100 R42 2.64127 -0.00000 0.00000 -0.00000 -0.00000 2.64127 R43 2.69881 -0.00000 0.00000 -0.00000 -0.00000 2.69881 R44 2.61109 -0.00000 0.00000 -0.00000 -0.00000 2.61109 R45 2.04124 -0.00000 0.00000 -0.00000 -0.00000 2.04124 R46 2.04053 -0.00000 0.00000 0.00000 0.00000 2.04053 A1 1.55286 -0.00000 0.00000 -0.00000 -0.00000 1.55286 A2 1.89948 -0.00000 0.00000 -0.00000 -0.00000 1.89948 A3 1.78828 -0.00000 0.00000 -0.00000 -0.00000 1.78828 A4 1.78391 -0.00000 0.00000 -0.00000 -0.00000 1.78391 A5 1.91521 0.00000 0.00000 0.00000 0.00000 1.91521 A6 2.10281 -0.00000 0.00000 -0.00000 -0.00000 2.10281 A7 2.25650 -0.00000 0.00000 0.00000 0.00000 2.25650 A8 1.95894 0.00000 0.00000 -0.00000 -0.00000 1.95894 A9 2.01197 -0.00000 0.00000 0.00000 0.00000 2.01197 A10 2.15007 0.00000 0.00000 0.00000 0.00000 2.15007 A11 2.12112 0.00000 0.00000 -0.00000 -0.00000 2.12112 A12 1.92524 0.00000 0.00000 0.00000 0.00000 1.92524 A13 2.21875 -0.00000 0.00000 -0.00000 -0.00000 2.21875 A14 2.13919 -0.00000 0.00000 0.00000 0.00000 2.13919 A15 1.93450 -0.00000 0.00000 0.00000 0.00000 1.93450 A16 1.87756 -0.00000 0.00000 -0.00000 -0.00000 1.87756 A17 1.91910 -0.00000 0.00000 -0.00000 -0.00000 1.91910 A18 1.92570 0.00000 0.00000 -0.00000 -0.00000 1.92570 A19 1.88581 0.00000 0.00000 0.00000 0.00000 1.88581 A20 1.92151 0.00000 0.00000 0.00000 0.00000 1.92151 A21 1.83263 0.00000 0.00000 0.00000 0.00000 1.83263 A22 1.94308 0.00000 0.00000 -0.00000 -0.00000 1.94308 A23 1.95931 -0.00000 0.00000 0.00000 0.00000 1.95931 A24 1.91532 -0.00000 0.00000 -0.00000 -0.00000 1.91532 A25 1.97051 0.00000 0.00000 -0.00000 -0.00000 1.97051 A26 1.84494 0.00000 0.00000 0.00000 0.00000 1.84494 A27 2.09276 -0.00000 0.00000 -0.00000 -0.00000 2.09276 A28 2.11351 -0.00000 0.00000 0.00000 0.00000 2.11351 A29 2.07288 0.00000 0.00000 0.00000 0.00000 2.07288 A30 2.07531 0.00000 0.00000 -0.00000 -0.00000 2.07531 A31 2.13493 -0.00000 0.00000 -0.00000 -0.00000 2.13493 A32 2.07045 -0.00000 0.00000 0.00000 0.00000 2.07045 A33 2.06678 0.00000 0.00000 0.00000 0.00000 2.06678 A34 2.08972 0.00000 0.00000 0.00000 0.00000 2.08972 A35 2.12474 -0.00000 0.00000 -0.00000 -0.00000 2.12474 A36 2.05626 0.00000 0.00000 0.00000 0.00000 2.05626 A37 2.07205 -0.00000 0.00000 -0.00000 -0.00000 2.07205 A38 2.15264 -0.00000 0.00000 -0.00000 -0.00000 2.15264 A39 2.11738 -0.00000 0.00000 -0.00000 -0.00000 2.11738 A40 2.05698 -0.00000 0.00000 -0.00000 -0.00000 2.05698 A41 2.11133 -0.00000 0.00000 -0.00000 -0.00000 2.11133 A42 2.11337 0.00000 0.00000 0.00000 0.00000 2.11337 A43 2.22921 -0.00000 0.00000 -0.00000 -0.00000 2.22921 A44 2.04357 0.00000 0.00000 0.00000 0.00000 2.04357 A45 2.01020 0.00000 0.00000 0.00000 0.00000 2.01020 A46 1.96628 0.00000 0.00000 0.00000 0.00000 1.96628 A47 2.19193 -0.00000 0.00000 -0.00000 -0.00000 2.19193 A48 2.12377 0.00000 0.00000 -0.00000 -0.00000 2.12377 A49 1.94758 0.00000 0.00000 -0.00000 -0.00000 1.94758 A50 2.10236 0.00000 0.00000 0.00000 0.00000 2.10236 A51 2.23321 -0.00000 0.00000 -0.00000 -0.00000 2.23321 A52 1.99908 -0.00000 0.00000 0.00000 0.00000 1.99908 A53 2.09328 0.00000 0.00000 0.00000 0.00000 2.09328 A54 2.19076 -0.00000 0.00000 -0.00000 -0.00000 2.19076 A55 2.12246 -0.00000 0.00000 -0.00000 -0.00000 2.12246 A56 2.08037 0.00000 0.00000 0.00000 0.00000 2.08037 A57 2.08036 -0.00000 0.00000 0.00000 0.00000 2.08036 A58 2.10554 -0.00000 0.00000 -0.00000 -0.00000 2.10554 A59 2.10442 0.00000 0.00000 -0.00000 -0.00000 2.10442 A60 2.07321 0.00000 0.00000 0.00000 0.00000 2.07321 A61 2.08986 -0.00000 0.00000 -0.00000 -0.00000 2.08986 A62 2.10170 -0.00000 0.00000 0.00000 0.00000 2.10170 A63 2.09162 0.00000 0.00000 0.00000 0.00000 2.09162 A64 2.09527 0.00000 0.00000 0.00000 0.00000 2.09527 A65 2.09238 -0.00000 0.00000 -0.00000 -0.00000 2.09238 A66 2.09554 -0.00000 0.00000 -0.00000 -0.00000 2.09554 A67 2.09022 0.00000 0.00000 -0.00000 -0.00000 2.09022 A68 2.09117 -0.00000 0.00000 0.00000 0.00000 2.09117 A69 2.10179 -0.00000 0.00000 0.00000 0.00000 2.10179 A70 2.10512 -0.00000 0.00000 -0.00000 -0.00000 2.10512 A71 2.07568 0.00000 0.00000 0.00000 0.00000 2.07568 A72 2.10239 0.00000 0.00000 0.00000 0.00000 2.10239 A73 3.14039 -0.00000 0.00000 -0.00000 -0.00000 3.14039 A74 3.14133 -0.00000 0.00000 -0.00000 -0.00000 3.14133 D1 -0.00331 -0.00000 0.00000 -0.00000 -0.00000 -0.00331 D2 3.08612 -0.00000 0.00000 -0.00000 -0.00000 3.08612 D3 -0.00231 0.00000 0.00000 -0.00000 -0.00000 -0.00231 D4 3.13036 0.00000 0.00000 -0.00000 -0.00000 3.13036 D5 -2.86312 0.00000 0.00000 0.00000 0.00000 -2.86312 D6 -0.79163 -0.00000 0.00000 -0.00000 -0.00000 -0.79163 D7 1.27285 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00822 D27 -3.08352 0.00000 0.00000 0.00000 0.00000 -3.08352 D28 -0.01022 0.00000 0.00000 -0.00000 -0.00000 -0.01022 D29 -3.14069 -0.00000 0.00000 0.00000 0.00000 -3.14069 D30 1.21083 0.00000 0.00000 -0.00000 -0.00000 1.21083 D31 -0.87924 -0.00000 0.00000 -0.00000 -0.00000 -0.87924 D32 -2.93236 0.00000 0.00000 -0.00000 -0.00000 -2.93236 D33 -2.99446 -0.00000 0.00000 -0.00000 -0.00000 -2.99446 D34 1.19865 -0.00000 0.00000 -0.00000 -0.00000 1.19865 D35 -0.85447 0.00000 0.00000 -0.00000 -0.00000 -0.85447 D36 -0.89297 0.00000 0.00000 -0.00000 -0.00000 -0.89297 D37 -2.98304 -0.00000 0.00000 -0.00000 -0.00000 -2.98304 D38 1.24702 0.00000 0.00000 -0.00000 -0.00000 1.24702 D39 -0.07081 0.00000 0.00000 0.00000 0.00000 -0.07081 D40 -3.11477 0.00000 0.00000 0.00000 0.00000 -3.11477 D41 1.95042 0.00000 0.00000 0.00000 0.00000 1.95042 D42 -1.09354 0.00000 0.00000 0.00000 0.00000 -1.09354 D43 -2.20289 0.00000 0.00000 -0.00000 -0.00000 -2.20289 D44 1.03634 0.00000 0.00000 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-3.10264 0.00000 0.00000 -0.00000 -0.00000 -3.10264 D64 0.10828 0.00000 0.00000 -0.00000 -0.00000 0.10828 D65 0.10687 -0.00000 0.00000 -0.00000 -0.00000 0.10687 D66 -2.96539 -0.00000 0.00000 -0.00000 -0.00000 -2.96539 D67 -0.04617 0.00000 0.00000 0.00000 0.00000 -0.04617 D68 3.02264 0.00000 0.00000 0.00000 0.00000 3.02264 D69 3.03001 0.00000 0.00000 0.00000 0.00000 3.03001 D70 -0.05150 -0.00000 0.00000 0.00000 0.00000 -0.05150 D71 0.09394 0.00000 0.00000 -0.00000 -0.00000 0.09394 D72 -3.10423 0.00000 0.00000 -0.00000 -0.00000 -3.10423 D73 -3.07043 0.00000 0.00000 0.00000 0.00000 -3.07043 D74 0.01459 0.00000 0.00000 -0.00000 -0.00000 0.01459 D75 0.00762 -0.00000 0.00000 0.00000 0.00000 0.00763 D76 3.13737 -0.00000 0.00000 -0.00000 -0.00000 3.13737 D77 -3.12421 0.00000 0.00000 0.00000 0.00000 -3.12421 D78 0.00554 0.00000 0.00000 0.00000 0.00000 0.00554 D79 -3.06106 0.00000 0.00000 0.00002 0.00002 -3.06104 D80 0.08038 0.00000 0.00000 0.00002 0.00002 0.08040 D81 0.09297 0.00000 0.00000 0.00002 0.00002 0.09299 D82 -3.04878 0.00000 0.00000 0.00002 0.00002 -3.04876 D83 -3.13844 -0.00000 0.00000 0.00000 0.00000 -3.13844 D84 0.01037 0.00000 0.00000 0.00000 0.00000 0.01038 D85 0.00330 -0.00000 0.00000 0.00000 0.00000 0.00331 D86 -3.13107 0.00000 0.00000 0.00000 0.00000 -3.13106 D87 3.13867 -0.00000 0.00000 -0.00000 -0.00000 3.13867 D88 -0.00176 0.00000 0.00000 -0.00000 -0.00000 -0.00176 D89 -0.00307 -0.00000 0.00000 -0.00000 -0.00000 -0.00307 D90 3.13969 0.00000 0.00000 -0.00000 -0.00000 3.13968 D91 -0.00119 0.00000 0.00000 -0.00000 -0.00000 -0.00119 D92 -3.14033 0.00000 0.00000 0.00000 0.00000 -3.14033 D93 3.13331 0.00000 0.00000 -0.00000 -0.00000 3.13330 D94 -0.00583 -0.00000 0.00000 -0.00000 -0.00000 -0.00583 D95 -0.00119 -0.00000 0.00000 -0.00000 -0.00000 -0.00119 D96 3.14154 -0.00000 0.00000 0.00000 0.00000 3.14154 D97 3.13796 -0.00000 0.00000 -0.00000 -0.00000 3.13796 D98 -0.00250 -0.00000 0.00000 -0.00000 -0.00000 -0.00250 D99 0.00142 -0.00000 0.00000 0.00000 0.00000 0.00142 D100 -3.14100 -0.00000 0.00000 0.00000 0.00000 -3.14100 D101 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D102 -0.00054 -0.00000 0.00000 -0.00000 -0.00000 -0.00054 D103 0.00073 0.00000 0.00000 0.00000 0.00000 0.00073 D104 3.14114 -0.00000 0.00000 0.00000 0.00000 3.14114 D105 -3.14003 0.00000 0.00000 0.00000 0.00000 -3.14003 D106 0.00038 -0.00000 0.00000 0.00000 0.00000 0.00038 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 0.000012 0.000004 NO Predicted change in Energy=-9.340393D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230412 5.330083 7.763595 2 9 0 -0.203579 7.355446 1.467813 3 9 0 3.054944 10.102379 4.835542 4 8 0 2.795736 5.892481 5.092399 5 1 0 1.848575 5.713665 5.056488 6 7 0 4.825371 6.250004 1.486283 7 7 0 4.794783 8.246438 2.543004 8 7 0 4.713261 7.233234 3.433531 9 7 0 1.924306 7.702738 8.770838 10 7 0 -0.168174 9.200033 15.905343 11 6 0 4.864258 7.603931 1.395709 12 6 0 4.719664 6.055146 2.783237 13 6 0 4.478085 7.503261 4.826040 14 6 0 2.992690 7.285279 5.184377 15 6 0 2.086297 8.055943 4.170264 16 6 0 1.291248 7.347101 3.270548 17 6 0 0.557318 8.048045 2.330700 18 6 0 0.529611 9.442655 2.312419 19 6 0 1.357729 10.111263 3.179559 20 6 0 2.141008 9.441476 4.067298 21 6 0 2.641612 7.810410 6.510102 22 6 0 2.259314 7.094468 7.629692 23 6 0 1.765541 5.490817 9.380486 24 6 0 1.654978 6.829082 9.751420 25 6 0 1.266451 7.316553 11.080809 26 6 0 1.070493 6.442320 12.152851 27 6 0 0.701271 6.922708 13.394995 28 6 0 0.523252 8.296110 13.582260 29 6 0 0.719680 9.179043 12.516703 30 6 0 1.088474 8.688655 11.278688 31 6 0 0.141666 8.795876 14.864535 32 1 0 4.952245 8.129947 0.460010 33 1 0 4.647773 5.110987 3.294408 34 1 0 1.281006 6.268630 3.235134 35 1 0 -0.185307 9.941279 1.667079 36 1 0 2.660967 8.883476 6.635187 37 1 0 1.585615 4.618595 9.986063 38 1 0 1.211471 5.378271 12.027275 39 1 0 0.551867 6.243780 14.221580 40 1 0 0.581571 10.239926 12.665826 41 1 0 1.242794 9.360571 10.447613 42 1 0 4.763428 8.531811 5.012636 43 1 0 5.075295 6.832084 5.440656 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.047218 0.000000 3 F 5.659342 5.431870 0.000000 4 O 2.787682 4.926842 4.225684 0.000000 5 H 2.760682 4.448074 4.556857 0.964561 0.000000 6 N 6.854540 5.149046 5.403030 4.153470 4.679245 7 N 6.506588 5.189752 3.424512 4.004587 4.627383 8 N 5.341908 5.296631 3.598283 2.868164 3.626225 9 N 2.595714 7.614635 4.745858 4.191340 4.214089 10 N 9.328332 14.554931 11.564740 11.689500 11.572368 11 C 7.256549 5.074437 4.620423 4.568738 5.105756 12 C 5.614807 5.259224 4.833564 3.010015 3.677965 13 C 4.289984 5.763463 2.963247 2.344325 3.189057 14 C 3.325090 4.902439 2.839298 1.409658 1.948159 15 C 4.512550 3.610743 2.359825 2.456462 2.515585 16 C 5.013767 2.341886 3.626484 2.774625 2.483607 17 C 6.301025 1.342844 4.090558 4.157398 3.813999 18 C 7.037137 2.367988 3.630247 5.046518 4.814036 19 C 6.680916 3.600317 2.371265 4.850251 4.806522 20 C 5.529391 4.075037 1.364651 3.751648 3.867892 21 C 2.809333 5.807475 2.868469 2.389997 2.671749 22 C 1.769695 6.640986 4.181845 2.858387 2.949018 23 C 1.690052 8.364488 6.601937 4.428354 4.330533 24 C 2.555302 8.505846 6.069615 4.887230 4.829495 25 C 3.984870 9.724823 7.068443 6.342534 6.261035 26 C 4.674190 10.799402 8.418853 7.288948 7.175983 27 C 6.048751 11.969281 9.429439 8.624457 8.503458 28 C 6.750449 12.172631 9.283164 9.111495 9.006347 29 C 6.299908 11.236364 8.081228 8.380440 8.302895 30 C 4.993987 9.984994 6.883295 7.000250 6.938595 31 C 8.172999 13.478359 10.524962 10.534155 10.421677 32 H 8.281906 5.310183 5.160961 5.578155 6.049694 33 H 5.085792 5.648863 5.461336 2.696952 3.362092 34 H 4.721144 2.551193 4.517277 2.425969 1.986819 35 H 8.016628 2.593563 4.534792 6.083765 5.787701 36 H 3.753036 6.102642 2.208996 3.368145 3.633176 37 H 2.421021 9.124262 7.665421 5.199531 5.056584 38 H 4.384008 10.835766 8.799807 7.132097 7.007872 39 H 6.734829 12.824393 10.452363 9.407460 9.271537 40 H 7.131416 11.590176 8.212785 9.008862 8.943957 41 H 4.942082 9.313932 5.943863 6.566399 6.536905 42 H 4.922906 6.214560 2.327436 3.293059 4.054656 43 H 3.968049 6.627511 3.891376 2.490086 3.436593 6 7 8 9 10 6 N 0.000000 7 N 2.259058 0.000000 8 N 2.184281 1.351394 0.000000 9 N 7.974419 6.879038 6.040327 0.000000 10 N 15.541797 14.286091 13.536721 7.584295 0.000000 11 C 1.357510 1.316787 2.076760 7.940126 15.440285 12 C 1.315764 2.205701 1.345666 6.810283 14.351688 13 C 3.584025 2.421747 1.437812 4.703510 12.133331 14 C 4.255163 3.338894 2.455308 3.765424 11.340038 15 C 4.238832 3.165464 2.849661 4.616955 12.004318 16 C 4.108193 3.689564 3.427784 5.548011 12.853066 17 C 4.707682 4.247416 4.376302 6.592668 13.642740 18 C 5.415633 4.435741 4.862239 6.832544 13.612985 19 C 5.459033 3.961832 4.427995 6.114278 12.849292 20 C 4.904379 3.285438 3.448837 5.019309 12.063579 21 C 5.695825 4.534769 3.753685 2.374247 9.904368 22 C 6.711128 5.799140 4.863011 1.335828 8.877641 23 C 8.500433 7.970001 6.862314 2.299885 7.750567 24 C 8.871257 7.989275 7.030800 1.340654 6.842227 25 C 10.288749 9.284821 8.388581 2.432668 5.374177 26 C 11.309809 10.462998 9.482713 3.708863 4.818763 27 C 12.620545 11.673680 10.743522 4.846349 3.499141 28 C 13.000286 11.836959 11.030983 5.046268 2.586864 29 C 12.128732 10.814383 10.111324 4.202631 3.503085 30 C 10.761162 9.499708 8.763779 2.821340 4.821474 31 C 14.401256 13.182317 12.410043 6.442507 1.158718 32 H 2.145581 2.092183 3.114969 8.855551 16.307118 33 H 2.144345 3.227579 2.127810 6.642721 14.104940 34 H 3.952385 4.091136 3.570742 5.754522 13.085391 35 H 6.226162 5.333013 5.869398 7.741119 14.257556 36 H 6.175032 4.658856 4.145577 2.549081 9.697425 37 H 9.241417 8.880266 7.717136 3.332180 7.687862 38 H 11.177330 10.536503 9.463396 4.063947 5.616822 39 H 13.433193 12.585790 11.605095 5.807128 3.477492 40 H 12.606010 11.144356 10.552077 4.838511 3.483958 41 H 10.139819 8.737320 8.109689 2.454474 5.639452 42 H 4.200672 2.486263 2.045090 4.782474 11.975737 43 H 4.004790 3.236583 2.078591 4.666571 11.941977 11 12 13 14 15 11 C 0.000000 12 C 2.084437 0.000000 13 C 3.453467 2.515639 0.000000 14 C 4.237725 3.203301 1.543477 0.000000 15 C 3.952157 3.586315 2.540896 1.563297 0.000000 16 C 4.043190 3.696033 3.549630 2.561537 1.394291 17 C 4.429580 4.636978 4.679309 3.828358 2.392036 18 C 4.796919 5.408644 5.066556 4.355362 2.792459 19 C 4.665252 5.283158 4.387390 3.831263 2.395129 20 C 4.234388 4.445842 3.129584 2.573405 1.390431 21 C 5.580305 4.613976 2.510585 1.468524 2.417333 22 C 6.775531 5.533682 3.598683 2.560042 3.594720 23 C 8.821789 7.250448 5.670168 4.725814 5.816285 24 C 8.984307 7.651591 5.716976 4.780739 5.730665 25 C 10.335761 9.075545 7.033604 6.144004 6.998176 26 C 11.465518 10.062605 8.149813 7.277709 8.207151 27 C 12.719174 11.380227 9.382343 8.532075 9.396711 28 C 12.955133 11.800452 9.640576 8.811602 9.543922 29 C 11.972260 10.977202 8.722394 7.906701 8.531825 30 C 10.635151 9.606956 7.384530 6.537287 7.205947 31 C 14.322460 13.207097 11.011210 10.203709 10.894793 32 H 1.077018 3.123504 4.436190 5.183914 4.688830 33 H 3.141129 1.076057 2.845640 3.322474 4.000132 34 H 4.243372 3.474788 3.778440 2.786214 2.171969 35 H 5.570902 6.356617 6.137605 5.433727 3.870479 36 H 5.826135 5.203383 2.912030 2.183832 2.662874 37 H 9.667260 7.985402 6.581301 5.669855 6.774184 38 H 11.459782 9.910490 8.188048 7.323569 8.346728 39 H 13.599621 12.175459 10.260490 9.418778 10.327989 40 H 12.341208 11.502250 9.172481 8.397351 8.899919 41 H 9.906450 9.041964 6.746762 5.922046 6.466735 42 H 3.735410 3.332568 1.083584 2.172291 2.846590 43 H 4.123334 2.791413 1.088527 2.146697 3.470712 16 17 18 19 20 16 C 0.000000 17 C 1.383217 0.000000 18 C 2.426819 1.395005 0.000000 19 C 2.766458 2.370251 1.372862 0.000000 20 C 2.396520 2.732307 2.382478 1.360228 0.000000 21 C 3.540176 4.676340 4.974466 4.246738 2.979643 22 C 4.472484 5.646717 6.064590 5.451384 4.267680 23 C 6.403287 7.595966 8.191588 7.743792 6.631640 24 C 6.511707 7.599856 7.964668 7.351898 6.274557 25 C 7.810359 8.809220 9.052508 8.381436 7.380344 26 C 8.930995 9.965760 10.301877 9.698640 8.690059 27 C 10.150498 11.122308 11.366754 10.721612 9.768469 28 C 10.383729 11.254346 11.328015 10.592795 9.719234 29 C 9.443203 10.249887 10.209458 9.405233 8.572135 30 C 8.122265 8.986602 9.015255 8.227527 7.326577 31 C 11.740571 12.563003 12.574754 11.821493 10.999750 32 H 4.681333 4.777193 4.971350 4.923627 4.757697 33 H 4.033242 5.127072 6.056972 5.986680 5.063039 34 H 1.079101 2.123215 3.389754 3.843800 3.391025 35 H 3.388375 2.139210 1.084526 2.167361 3.379733 36 H 3.944283 4.863321 4.851977 3.891947 2.678764 37 H 7.254622 8.451220 9.125323 8.749276 7.655092 38 H 8.975685 10.078650 10.552847 10.035172 8.985261 39 H 11.031278 12.026988 12.331319 11.727449 10.763832 40 H 9.856131 10.565026 10.384189 9.518836 8.775196 41 H 7.454305 8.250872 8.166808 7.307623 6.443738 42 H 4.061335 5.011804 5.103530 4.177753 2.932275 43 H 4.392451 5.618052 6.104441 5.448474 4.159938 21 22 23 24 25 21 C 0.000000 22 C 1.382826 0.000000 23 C 3.793035 2.425034 0.000000 24 C 3.527406 2.222022 1.393115 0.000000 25 C 4.798575 3.597958 2.544307 1.468283 0.000000 26 C 6.015040 4.722030 3.012384 2.501616 1.397126 27 C 7.207961 5.974590 4.393093 3.767488 2.414540 28 C 7.398565 6.315926 5.202677 4.255386 2.787317 29 C 6.453390 5.531618 4.953049 3.747518 2.414461 30 C 5.091460 4.150599 3.779915 2.472142 1.397675 31 C 8.775957 7.728012 6.605692 5.683514 4.215462 32 H 6.484191 7.728417 9.833361 9.944572 11.271559 33 H 4.653199 5.332319 6.744767 7.321317 8.770741 34 H 3.867008 4.577252 6.213302 6.551026 7.915363 35 H 5.998911 7.045087 9.116417 8.856013 9.880035 36 H 1.080505 2.085884 4.455175 3.865676 4.915636 37 H 4.835817 3.483720 1.076972 2.223988 2.929046 38 H 6.196758 4.835498 2.706502 2.735154 2.157721 39 H 8.141760 6.862364 5.047390 4.641311 3.394985 40 H 6.931036 6.170200 5.894852 4.613006 3.395210 41 H 4.456870 3.756223 4.048088 2.657633 2.139977 42 H 2.695353 3.896860 6.108443 5.917585 7.108334 43 H 2.832605 3.576377 5.317493 5.502841 6.822999 26 27 28 29 30 26 C 0.000000 27 C 1.382035 0.000000 28 C 2.404001 1.397495 0.000000 29 C 2.783004 2.421319 1.397700 0.000000 30 C 2.410499 2.783389 2.404165 1.381727 0.000000 31 C 3.708796 2.445703 1.428146 2.448107 3.710288 32 H 12.435378 13.669018 13.850524 12.821040 11.501507 33 H 9.645797 10.994503 11.532415 10.818028 9.445478 34 H 8.921893 10.197387 10.571087 9.743363 8.401926 35 H 11.125249 12.142562 12.049073 10.913952 9.776227 36 H 6.239669 7.306164 7.292232 6.200661 4.906403 37 H 2.878592 4.208541 5.252177 5.286934 4.299235 38 H 1.080668 2.125146 3.377189 3.863582 3.396197 39 H 2.141969 1.080049 2.149792 3.398608 3.863415 40 H 3.863159 3.398522 2.149807 1.080178 2.141855 41 H 3.384334 3.863093 3.387746 2.141900 1.079801 42 H 8.305806 9.452739 9.564156 8.548791 7.265899 43 H 7.825849 9.078095 9.441937 8.634236 7.309187 31 32 33 34 35 31 C 0.000000 32 H 15.201166 0.000000 33 H 12.951882 4.152184 0.000000 34 H 11.955251 4.964253 3.560726 0.000000 35 H 13.251101 5.579640 7.024143 4.254083 0.000000 36 H 8.606783 6.629522 5.416629 4.505782 5.822570 37 H 6.582868 10.696237 7.375468 6.956324 10.033575 38 H 4.568867 12.464619 9.388429 8.837382 11.406388 39 H 2.663615 14.570579 11.724452 11.010643 13.108410 40 H 2.667043 13.135324 11.430814 10.256625 11.029494 41 H 4.586999 10.725049 8.990061 7.847383 8.914846 42 H 10.885325 4.574227 3.829847 4.517606 6.137534 43 H 10.816961 5.148439 2.784122 4.424753 7.181986 36 37 38 39 40 36 H 0.000000 37 H 5.529373 0.000000 38 H 6.592580 2.209895 0.000000 39 H 8.304798 4.652899 2.449318 0.000000 40 H 6.521691 6.307820 4.943704 4.288407 0.000000 41 H 4.095538 4.776703 4.284276 4.943136 2.476075 42 H 2.678932 7.081436 8.471503 10.381569 8.886894 43 H 3.385866 6.143137 7.773433 9.895056 9.165698 41 42 43 41 H 0.000000 42 H 6.528451 0.000000 43 H 6.793448 1.780319 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3366379 0.0584630 0.0557306 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.4822011532 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.4469551731 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-47478.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= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1382. Iteration 1 A*A^-1 deviation from orthogonality is 3.04D-15 for 1217 919. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1382. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 1929 1813. Error on total polarization charges = 0.00602 SCF Done: E(RPW6B95D3) = -1756.79213802 A.U. after 5 cycles NFock= 5 Conv=0.31D-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 -0.000000576 -0.000000091 -0.000000156 2 9 -0.000000982 0.000001124 0.000000390 3 9 0.000000461 -0.000000129 0.000000031 4 8 -0.000000839 -0.000000079 -0.000000214 5 1 -0.000000909 0.000000217 -0.000000074 6 7 -0.000001352 -0.000000470 -0.000000546 7 7 -0.000000533 -0.000000559 -0.000000409 8 7 -0.000000697 -0.000000574 -0.000000449 9 7 0.000000348 -0.000000028 0.000000025 10 7 0.000002026 0.000000130 0.000000502 11 6 -0.000000908 -0.000000461 -0.000000465 12 6 -0.000001171 -0.000000531 -0.000000518 13 6 -0.000000393 -0.000000601 -0.000000396 14 6 -0.000000359 -0.000000103 -0.000000182 15 6 -0.000000333 0.000000161 0.000000044 16 6 -0.000000681 0.000000548 0.000000136 17 6 -0.000000607 0.000000860 0.000000309 18 6 -0.000000171 0.000000832 0.000000431 19 6 0.000000126 0.000000480 0.000000249 20 6 0.000000085 0.000000192 0.000000122 21 6 0.000000007 -0.000000119 -0.000000110 22 6 -0.000000053 -0.000000088 -0.000000013 23 6 -0.000000241 -0.000000058 -0.000000081 24 6 0.000000236 -0.000000046 0.000000048 25 6 0.000000612 0.000000000 0.000000134 26 6 0.000000513 -0.000000028 0.000000116 27 6 0.000000873 0.000000017 0.000000201 28 6 0.000001343 0.000000071 0.000000342 29 6 0.000001452 0.000000089 0.000000356 30 6 0.000001092 0.000000062 0.000000249 31 6 0.000001719 0.000000100 0.000000419 32 1 -0.000000914 -0.000000449 -0.000000432 33 1 -0.000001392 -0.000000544 -0.000000583 34 1 -0.000001040 0.000000532 0.000000055 35 1 -0.000000118 0.000001088 0.000000575 36 1 0.000000366 -0.000000132 0.000000007 37 1 -0.000000421 -0.000000028 -0.000000105 38 1 0.000000151 -0.000000043 0.000000009 39 1 0.000000800 0.000000013 0.000000175 40 1 0.000001815 0.000000115 0.000000444 41 1 0.000001164 0.000000055 0.000000273 42 1 -0.000000016 -0.000000701 -0.000000372 43 1 -0.000000484 -0.000000825 -0.000000538 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002026 RMS 0.000000593 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 0.000000013 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 Trust test= 0.00D+00 RLast= 4.09D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 ITU= -1 0 0 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 0 0 1 1 0 -1 1 0 Eigenvalues --- 0.00085 0.00362 0.00550 0.00671 0.01097 Eigenvalues --- 0.01194 0.01468 0.01529 0.01617 0.01839 Eigenvalues --- 0.01842 0.01881 0.01970 0.02089 0.02120 Eigenvalues --- 0.02123 0.02130 0.02182 0.02188 0.02217 Eigenvalues --- 0.02227 0.02232 0.02254 0.02259 0.02274 Eigenvalues --- 0.02306 0.02368 0.02429 0.02508 0.02528 Eigenvalues --- 0.02594 0.03419 0.04307 0.05312 0.05445 Eigenvalues --- 0.05609 0.06237 0.06389 0.07211 0.07488 Eigenvalues --- 0.08119 0.08149 0.09308 0.12724 0.13094 Eigenvalues --- 0.15467 0.15733 0.15847 0.15915 0.15983 Eigenvalues --- 0.16001 0.16005 0.16011 0.16038 0.16121 Eigenvalues --- 0.16218 0.16585 0.19831 0.21666 0.22058 Eigenvalues --- 0.22863 0.23065 0.23306 0.23504 0.23673 Eigenvalues --- 0.23927 0.24316 0.24798 0.24914 0.24931 Eigenvalues --- 0.25150 0.25813 0.25868 0.26259 0.26597 Eigenvalues --- 0.27584 0.31175 0.32860 0.34231 0.34690 Eigenvalues --- 0.34916 0.35415 0.35514 0.35800 0.35861 Eigenvalues --- 0.35884 0.35942 0.35980 0.36063 0.36269 Eigenvalues --- 0.36443 0.36531 0.37047 0.38597 0.39782 Eigenvalues --- 0.40578 0.41166 0.41759 0.42328 0.43003 Eigenvalues --- 0.43816 0.44826 0.45061 0.46146 0.46289 Eigenvalues --- 0.46787 0.47258 0.47510 0.47638 0.49509 Eigenvalues --- 0.49825 0.51367 0.52330 0.52676 0.53709 Eigenvalues --- 0.53903 0.54482 0.54608 0.56017 0.57057 Eigenvalues --- 0.60942 0.67460 1.28702 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 73 72 71 70 69 68 67 66 65 64 RFO step: Lambda=-2.91177197D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.50947337D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002675 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34424 0.00000 0.00000 -0.00000 -0.00000 3.34424 R2 3.19374 0.00000 0.00000 -0.00000 -0.00000 3.19374 R3 2.53761 -0.00000 0.00000 -0.00000 -0.00000 2.53761 R4 2.57882 0.00000 0.00000 0.00000 0.00000 2.57882 R5 1.82276 0.00000 0.00000 -0.00000 -0.00000 1.82276 R6 2.66387 0.00000 0.00000 0.00000 0.00000 2.66387 R7 2.56532 0.00000 0.00000 0.00000 0.00000 2.56532 R8 2.48643 0.00000 0.00000 0.00000 0.00000 2.48643 R9 2.55376 0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48837 -0.00000 0.00000 -0.00000 -0.00000 2.48837 R11 2.54294 -0.00000 0.00000 -0.00000 -0.00000 2.54294 R12 2.71707 0.00000 0.00000 0.00000 0.00000 2.71707 R13 2.52435 -0.00000 0.00000 -0.00000 -0.00000 2.52435 R14 2.53347 0.00000 0.00000 0.00000 0.00000 2.53347 R15 2.18966 -0.00000 0.00000 0.00000 0.00000 2.18966 R16 2.03527 -0.00000 0.00000 -0.00000 -0.00000 2.03527 R17 2.03345 0.00000 0.00000 0.00000 0.00000 2.03345 R18 2.91675 -0.00000 0.00000 -0.00000 -0.00000 2.91675 R19 2.04768 -0.00000 0.00000 -0.00000 -0.00000 2.04768 R20 2.05702 0.00000 0.00000 -0.00000 -0.00000 2.05702 R21 2.95420 -0.00000 0.00000 -0.00000 -0.00000 2.95420 R22 2.77511 0.00000 0.00000 0.00000 0.00000 2.77511 R23 2.63483 -0.00000 0.00000 -0.00000 -0.00000 2.63483 R24 2.62753 0.00000 0.00000 0.00000 0.00000 2.62753 R25 2.61390 -0.00000 0.00000 -0.00000 -0.00000 2.61390 R26 2.03921 -0.00000 0.00000 -0.00000 -0.00000 2.03921 R27 2.63618 -0.00000 0.00000 -0.00000 -0.00000 2.63618 R28 2.59433 -0.00000 0.00000 -0.00000 -0.00000 2.59433 R29 2.04946 -0.00000 0.00000 -0.00000 -0.00000 2.04946 R30 2.57046 0.00000 0.00000 -0.00000 -0.00000 2.57046 R31 2.61316 0.00000 0.00000 0.00000 0.00000 2.61316 R32 2.04186 0.00000 0.00000 0.00000 0.00000 2.04186 R33 2.63261 0.00000 0.00000 0.00000 0.00000 2.63261 R34 2.03518 0.00000 0.00000 -0.00000 -0.00000 2.03518 R35 2.77465 0.00000 0.00000 0.00000 0.00000 2.77465 R36 2.64018 0.00000 0.00000 0.00000 0.00000 2.64018 R37 2.64122 0.00000 0.00000 0.00000 0.00000 2.64122 R38 2.61167 0.00000 0.00000 -0.00000 -0.00000 2.61167 R39 2.04217 -0.00000 0.00000 -0.00000 -0.00000 2.04217 R40 2.64088 0.00000 0.00000 0.00000 0.00000 2.64088 R41 2.04100 -0.00000 0.00000 -0.00000 -0.00000 2.04100 R42 2.64127 0.00000 0.00000 -0.00000 -0.00000 2.64127 R43 2.69881 -0.00000 0.00000 -0.00000 -0.00000 2.69881 R44 2.61109 0.00000 0.00000 0.00000 0.00000 2.61109 R45 2.04124 0.00000 0.00000 0.00000 0.00000 2.04124 R46 2.04053 0.00000 0.00000 -0.00000 -0.00000 2.04053 A1 1.55286 0.00000 0.00000 0.00000 0.00000 1.55286 A2 1.89948 0.00000 0.00000 0.00000 0.00000 1.89948 A3 1.78828 0.00000 0.00000 0.00000 0.00000 1.78828 A4 1.78391 0.00000 0.00000 0.00000 0.00000 1.78391 A5 1.91521 -0.00000 0.00000 -0.00000 -0.00000 1.91521 A6 2.10281 0.00000 0.00000 0.00000 0.00000 2.10281 A7 2.25650 0.00000 0.00000 -0.00000 -0.00000 2.25650 A8 1.95894 0.00000 0.00000 0.00000 0.00000 1.95894 A9 2.01197 -0.00000 0.00000 -0.00000 -0.00000 2.01197 A10 2.15007 0.00000 0.00000 -0.00000 -0.00000 2.15007 A11 2.12112 0.00000 0.00000 0.00000 0.00000 2.12112 A12 1.92524 -0.00000 0.00000 -0.00000 -0.00000 1.92524 A13 2.21875 0.00000 0.00000 0.00000 0.00000 2.21875 A14 2.13919 -0.00000 0.00000 -0.00000 -0.00000 2.13919 A15 1.93450 0.00000 0.00000 0.00000 0.00000 1.93450 A16 1.87756 -0.00000 0.00000 -0.00000 -0.00000 1.87756 A17 1.91910 -0.00000 0.00000 -0.00000 -0.00000 1.91910 A18 1.92570 -0.00000 0.00000 0.00000 0.00000 1.92570 A19 1.88581 -0.00000 0.00000 -0.00000 -0.00000 1.88581 A20 1.92151 -0.00000 0.00000 -0.00000 -0.00000 1.92151 A21 1.83263 -0.00000 0.00000 -0.00000 -0.00000 1.83263 A22 1.94308 -0.00000 0.00000 -0.00000 -0.00000 1.94308 A23 1.95931 0.00000 0.00000 -0.00000 -0.00000 1.95931 A24 1.91532 0.00000 0.00000 0.00000 0.00000 1.91532 A25 1.97051 0.00000 0.00000 0.00000 0.00000 1.97051 A26 1.84494 -0.00000 0.00000 -0.00000 -0.00000 1.84494 A27 2.09276 0.00000 0.00000 0.00000 0.00000 2.09276 A28 2.11351 0.00000 0.00000 -0.00000 -0.00000 2.11351 A29 2.07288 -0.00000 0.00000 -0.00000 -0.00000 2.07288 A30 2.07531 0.00000 0.00000 0.00000 0.00000 2.07531 A31 2.13493 0.00000 0.00000 0.00000 0.00000 2.13493 A32 2.07045 -0.00000 0.00000 -0.00000 -0.00000 2.07045 A33 2.06678 -0.00000 0.00000 -0.00000 -0.00000 2.06678 A34 2.08972 -0.00000 0.00000 0.00000 0.00000 2.08972 A35 2.12474 0.00000 0.00000 0.00000 0.00000 2.12474 A36 2.05626 0.00000 0.00000 -0.00000 -0.00000 2.05626 A37 2.07205 0.00000 0.00000 -0.00000 -0.00000 2.07205 A38 2.15264 -0.00000 0.00000 0.00000 0.00000 2.15264 A39 2.11738 0.00000 0.00000 -0.00000 -0.00000 2.11738 A40 2.05698 0.00000 0.00000 -0.00000 -0.00000 2.05698 A41 2.11133 -0.00000 0.00000 -0.00000 -0.00000 2.11133 A42 2.11337 0.00000 0.00000 0.00000 0.00000 2.11337 A43 2.22921 0.00000 0.00000 0.00000 0.00000 2.22921 A44 2.04357 -0.00000 0.00000 -0.00000 -0.00000 2.04357 A45 2.01020 -0.00000 0.00000 -0.00000 -0.00000 2.01020 A46 1.96628 -0.00000 0.00000 -0.00000 -0.00000 1.96628 A47 2.19193 0.00000 0.00000 0.00000 0.00000 2.19193 A48 2.12377 -0.00000 0.00000 -0.00000 -0.00000 2.12377 A49 1.94758 -0.00000 0.00000 0.00000 0.00000 1.94758 A50 2.10236 -0.00000 0.00000 -0.00000 -0.00000 2.10236 A51 2.23321 0.00000 0.00000 0.00000 0.00000 2.23321 A52 1.99908 -0.00000 0.00000 -0.00000 -0.00000 1.99908 A53 2.09328 -0.00000 0.00000 -0.00000 -0.00000 2.09328 A54 2.19076 0.00000 0.00000 0.00000 0.00000 2.19076 A55 2.12246 0.00000 0.00000 0.00000 0.00000 2.12246 A56 2.08037 -0.00000 0.00000 -0.00000 -0.00000 2.08037 A57 2.08036 0.00000 0.00000 -0.00000 -0.00000 2.08036 A58 2.10554 -0.00000 0.00000 0.00000 0.00000 2.10554 A59 2.10442 0.00000 0.00000 0.00000 0.00000 2.10442 A60 2.07321 0.00000 0.00000 -0.00000 -0.00000 2.07321 A61 2.08986 0.00000 0.00000 0.00000 0.00000 2.08986 A62 2.10170 -0.00000 0.00000 -0.00000 -0.00000 2.10170 A63 2.09162 0.00000 0.00000 0.00000 0.00000 2.09162 A64 2.09527 -0.00000 0.00000 -0.00000 -0.00000 2.09527 A65 2.09238 0.00000 0.00000 0.00000 0.00000 2.09238 A66 2.09554 -0.00000 0.00000 0.00000 0.00000 2.09554 A67 2.09022 -0.00000 0.00000 0.00000 0.00000 2.09022 A68 2.09117 0.00000 0.00000 0.00000 0.00000 2.09117 A69 2.10179 -0.00000 0.00000 -0.00000 -0.00000 2.10179 A70 2.10512 -0.00000 0.00000 0.00000 0.00000 2.10512 A71 2.07568 -0.00000 0.00000 -0.00000 -0.00000 2.07568 A72 2.10239 0.00000 0.00000 -0.00000 -0.00000 2.10239 A73 3.14039 0.00000 0.00000 -0.00000 -0.00000 3.14039 A74 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D1 -0.00331 0.00000 0.00000 0.00000 0.00000 -0.00331 D2 3.08612 0.00000 0.00000 0.00000 0.00000 3.08612 D3 -0.00231 -0.00000 0.00000 0.00000 0.00000 -0.00231 D4 3.13036 -0.00000 0.00000 0.00000 0.00000 3.13036 D5 -2.86312 -0.00000 0.00000 -0.00000 -0.00000 -2.86312 D6 -0.79163 0.00000 0.00000 0.00000 0.00000 -0.79163 D7 1.27285 -0.00000 0.00000 -0.00000 -0.00000 1.27285 D8 0.00408 -0.00000 0.00000 -0.00000 -0.00000 0.00408 D9 3.13865 -0.00000 0.00000 -0.00000 -0.00000 3.13865 D10 -0.01312 0.00000 0.00000 0.00000 0.00000 -0.01312 D11 3.13016 0.00000 0.00000 0.00000 0.00000 3.13016 D12 -0.01427 -0.00000 0.00000 0.00000 0.00000 -0.01427 D13 -3.02741 -0.00000 0.00000 -0.00000 -0.00000 -3.02741 D14 0.00631 0.00000 0.00000 0.00000 0.00000 0.00631 D15 -3.12838 -0.00000 0.00000 -0.00000 -0.00000 -3.12838 D16 0.01816 -0.00000 0.00000 -0.00000 -0.00000 0.01816 D17 -3.12503 -0.00000 0.00000 0.00000 0.00000 -3.12503 D18 3.01664 -0.00000 0.00000 -0.00000 -0.00000 3.01664 D19 -0.12655 -0.00000 0.00000 0.00000 0.00000 -0.12655 D20 1.74106 -0.00000 0.00000 -0.00000 -0.00000 1.74106 D21 -0.36561 -0.00000 0.00000 -0.00000 -0.00000 -0.36561 D22 -2.45820 0.00000 0.00000 -0.00000 -0.00000 -2.45820 D23 -1.24411 -0.00000 0.00000 -0.00000 -0.00000 -1.24411 D24 2.93240 -0.00000 0.00000 -0.00000 -0.00000 2.93240 D25 0.83981 0.00000 0.00000 -0.00000 -0.00000 0.83981 D26 0.00822 -0.00000 0.00000 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0.08036 D81 0.09299 -0.00000 0.00000 -0.00005 -0.00005 0.09294 D82 -3.04876 -0.00000 0.00000 -0.00004 -0.00004 -3.04880 D83 -3.13844 0.00000 0.00000 -0.00000 -0.00000 -3.13844 D84 0.01038 -0.00000 0.00000 -0.00000 -0.00000 0.01037 D85 0.00331 0.00000 0.00000 -0.00000 -0.00000 0.00330 D86 -3.13106 -0.00000 0.00000 -0.00000 -0.00000 -3.13107 D87 3.13867 0.00000 0.00000 0.00000 0.00000 3.13867 D88 -0.00176 -0.00000 0.00000 0.00000 0.00000 -0.00176 D89 -0.00307 0.00000 0.00000 0.00000 0.00000 -0.00307 D90 3.13968 -0.00000 0.00000 0.00000 0.00000 3.13969 D91 -0.00119 -0.00000 0.00000 0.00000 0.00000 -0.00119 D92 -3.14033 -0.00000 0.00000 -0.00000 -0.00000 -3.14033 D93 3.13330 0.00000 0.00000 0.00000 0.00000 3.13331 D94 -0.00583 0.00000 0.00000 0.00000 0.00000 -0.00583 D95 -0.00119 0.00000 0.00000 0.00000 0.00000 -0.00119 D96 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 D97 3.13796 0.00000 0.00000 0.00000 0.00000 3.13796 D98 -0.00250 0.00000 0.00000 0.00000 0.00000 -0.00250 D99 0.00142 0.00000 0.00000 -0.00000 -0.00000 0.00142 D100 -3.14100 0.00000 0.00000 -0.00000 -0.00000 -3.14100 D101 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D102 -0.00054 0.00000 0.00000 0.00000 0.00000 -0.00054 D103 0.00073 -0.00000 0.00000 -0.00000 -0.00000 0.00073 D104 3.14114 0.00000 0.00000 -0.00000 -0.00000 3.14114 D105 -3.14003 -0.00000 0.00000 -0.00000 -0.00000 -3.14003 D106 0.00038 0.00000 0.00000 -0.00000 -0.00000 0.00038 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=-3.775303D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230426 5.330083 7.763598 2 9 0 -0.203580 7.355425 1.467817 3 9 0 3.054929 10.102381 4.835540 4 8 0 2.795747 5.892482 5.092401 5 1 0 1.848587 5.713660 5.056490 6 7 0 4.825377 6.250014 1.486283 7 7 0 4.794777 8.246448 2.543002 8 7 0 4.713263 7.233245 3.433530 9 7 0 1.924307 7.702738 8.770838 10 7 0 -0.168175 9.200037 15.905341 11 6 0 4.864256 7.603941 1.395707 12 6 0 4.719672 6.055156 2.783237 13 6 0 4.478086 7.503272 4.826039 14 6 0 2.992693 7.285281 5.184378 15 6 0 2.086293 8.055938 4.170265 16 6 0 1.291248 7.347091 3.270550 17 6 0 0.557313 8.048029 2.330702 18 6 0 0.529596 9.442639 2.312421 19 6 0 1.357712 10.111253 3.179559 20 6 0 2.140996 9.441472 4.067297 21 6 0 2.641612 7.810411 6.510102 22 6 0 2.259319 7.094468 7.629693 23 6 0 1.765552 5.490817 9.380488 24 6 0 1.654981 6.829081 9.751420 25 6 0 1.266452 7.316553 11.080809 26 6 0 1.070447 6.442316 12.152840 27 6 0 0.701224 6.922705 13.394983 28 6 0 0.523252 8.296112 13.582259 29 6 0 0.719727 9.179048 12.516714 30 6 0 1.088521 8.688659 11.278699 31 6 0 0.141666 8.795878 14.864533 32 1 0 4.952238 8.129957 0.460008 33 1 0 4.647788 5.110997 3.294408 34 1 0 1.281013 6.268619 3.235136 35 1 0 -0.185326 9.941257 1.667082 36 1 0 2.660962 8.883477 6.635186 37 1 0 1.585634 4.618593 9.986066 38 1 0 1.211384 5.378263 12.027255 39 1 0 0.551782 6.243774 14.221559 40 1 0 0.581654 10.239935 12.665845 41 1 0 1.242876 9.360577 10.447633 42 1 0 4.763423 8.531824 5.012634 43 1 0 5.075301 6.832099 5.440655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.047216 0.000000 3 F 5.659342 5.431869 0.000000 4 O 2.787682 4.926842 4.225684 0.000000 5 H 2.760682 4.448074 4.556858 0.964561 0.000000 6 N 6.854541 5.149047 5.403031 4.153471 4.679245 7 N 6.506589 5.189752 3.424513 4.004587 4.627383 8 N 5.341909 5.296631 3.598284 2.868164 3.626225 9 N 2.595714 7.614634 4.745858 4.191340 4.214089 10 N 9.328334 14.554929 11.564736 11.689501 11.572369 11 C 7.256550 5.074438 4.620423 4.568738 5.105757 12 C 5.614808 5.259224 4.833565 3.010015 3.677965 13 C 4.289986 5.763463 2.963247 2.344325 3.189057 14 C 3.325090 4.902438 2.839298 1.409658 1.948160 15 C 4.512549 3.610743 2.359825 2.456462 2.515585 16 C 5.013766 2.341886 3.626484 2.774625 2.483607 17 C 6.301023 1.342844 4.090558 4.157398 3.813999 18 C 7.037135 2.367988 3.630247 5.046518 4.814036 19 C 6.680914 3.600317 2.371265 4.850251 4.806521 20 C 5.529390 4.075037 1.364651 3.751648 3.867892 21 C 2.809333 5.807475 2.868469 2.389997 2.671749 22 C 1.769695 6.640985 4.181844 2.858387 2.949017 23 C 1.690052 8.364485 6.601937 4.428355 4.330532 24 C 2.555302 8.505843 6.069615 4.887231 4.829494 25 C 3.984870 9.724820 7.068442 6.342534 6.261035 26 C 4.674191 10.799381 8.418855 7.288949 7.175975 27 C 6.048752 11.969261 9.429440 8.624457 8.503452 28 C 6.750450 12.172628 9.283162 9.111496 9.006348 29 C 6.299909 11.236379 8.081222 8.380441 8.302901 30 C 4.993988 9.985011 6.883289 7.000251 6.938602 31 C 8.173000 13.478357 10.524959 10.534155 10.421677 32 H 8.281907 5.310183 5.160961 5.578155 6.049694 33 H 5.085793 5.648864 5.461336 2.696953 3.362092 34 H 4.721143 2.551192 4.517277 2.425970 1.986819 35 H 8.016626 2.593563 4.534792 6.083765 5.787700 36 H 3.753036 6.102642 2.208996 3.368145 3.633176 37 H 2.421021 9.124259 7.665421 5.199531 5.056583 38 H 4.384009 10.835729 8.799813 7.132098 7.007858 39 H 6.734830 12.824363 10.452365 9.407460 9.271527 40 H 7.131417 11.590204 8.212776 9.008863 8.943968 41 H 4.942083 9.313966 5.943854 6.566399 6.536919 42 H 4.922907 6.214560 2.327437 3.293059 4.054656 43 H 3.968051 6.627511 3.891377 2.490086 3.436593 6 7 8 9 10 6 N 0.000000 7 N 2.259058 0.000000 8 N 2.184281 1.351394 0.000000 9 N 7.974419 6.879038 6.040328 0.000000 10 N 15.541797 14.286089 13.536720 7.584294 0.000000 11 C 1.357510 1.316787 2.076760 7.940127 15.440283 12 C 1.315764 2.205701 1.345666 6.810283 14.351688 13 C 3.584025 2.421747 1.437812 4.703511 12.133330 14 C 4.255163 3.338894 2.455308 3.765424 11.340037 15 C 4.238833 3.165464 2.849662 4.616954 12.004316 16 C 4.108193 3.689564 3.427784 5.548010 12.853065 17 C 4.707683 4.247417 4.376303 6.592666 13.642737 18 C 5.415634 4.435742 4.862240 6.832542 13.612980 19 C 5.459034 3.961833 4.427997 6.114276 12.849287 20 C 4.904379 3.285439 3.448838 5.019307 12.063575 21 C 5.695825 4.534769 3.753685 2.374247 9.904367 22 C 6.711129 5.799140 4.863012 1.335828 8.877640 23 C 8.500435 7.970002 6.862315 2.299885 7.750569 24 C 8.871258 7.989277 7.030802 1.340654 6.842227 25 C 10.288750 9.284822 8.388582 2.432668 5.374177 26 C 11.309815 10.463007 9.482724 3.708865 4.818763 27 C 12.620551 11.673687 10.743531 4.846350 3.499141 28 C 13.000286 11.836958 11.030983 5.046268 2.586864 29 C 12.128727 10.814375 10.111316 4.202629 3.503085 30 C 10.761157 9.499699 8.763770 2.821338 4.821474 31 C 14.401256 13.182316 12.410043 6.442506 1.158718 32 H 2.145581 2.092183 3.114969 8.855551 16.307116 33 H 2.144345 3.227579 2.127810 6.642722 14.104941 34 H 3.952385 4.091136 3.570742 5.754521 13.085390 35 H 6.226164 5.333015 5.869399 7.741116 14.257550 36 H 6.175032 4.658856 4.145577 2.549081 9.697423 37 H 9.241417 8.880267 7.717137 3.332180 7.687866 38 H 11.177343 10.536519 9.463415 4.063950 5.616822 39 H 13.433202 12.585801 11.605109 5.807130 3.477492 40 H 12.606001 11.144341 10.552062 4.838508 3.483958 41 H 10.139809 8.737304 8.109672 2.454470 5.639452 42 H 4.200672 2.486263 2.045090 4.782474 11.975735 43 H 4.004790 3.236583 2.078591 4.666572 11.941978 11 12 13 14 15 11 C 0.000000 12 C 2.084437 0.000000 13 C 3.453467 2.515639 0.000000 14 C 4.237725 3.203302 1.543477 0.000000 15 C 3.952157 3.586316 2.540896 1.563297 0.000000 16 C 4.043190 3.696033 3.549630 2.561537 1.394291 17 C 4.429581 4.636978 4.679309 3.828358 2.392036 18 C 4.796921 5.408646 5.066557 4.355362 2.792459 19 C 4.665254 5.283159 4.387391 3.831263 2.395129 20 C 4.234389 4.445842 3.129584 2.573405 1.390431 21 C 5.580305 4.613976 2.510586 1.468524 2.417333 22 C 6.775532 5.533683 3.598684 2.560042 3.594719 23 C 8.821790 7.250450 5.670170 4.725814 5.816283 24 C 8.984308 7.651592 5.716978 4.780739 5.730663 25 C 10.335761 9.075546 7.033605 6.144004 6.998174 26 C 11.465525 10.062614 8.149825 7.277712 8.207145 27 C 12.719180 11.380234 9.382354 8.532077 9.396705 28 C 12.955132 11.800453 9.640576 8.811602 9.543920 29 C 11.972254 10.977196 8.722383 7.906698 8.531828 30 C 10.635145 9.606949 7.384519 6.537285 7.205951 31 C 14.322459 13.207097 11.011210 10.203709 10.894791 32 H 1.077018 3.123504 4.436190 5.183914 4.688830 33 H 3.141129 1.076057 2.845640 3.322474 4.000132 34 H 4.243372 3.474788 3.778440 2.786214 2.171969 35 H 5.570904 6.356618 6.137605 5.433727 3.870479 36 H 5.826135 5.203383 2.912030 2.183832 2.662874 37 H 9.667260 7.985403 6.581302 5.669855 6.774183 38 H 11.459795 9.910506 8.188072 7.323575 8.346718 39 H 13.599630 12.175471 10.260507 9.418781 10.327980 40 H 12.341197 11.502239 9.172463 8.397347 8.899925 41 H 9.906438 9.041952 6.746739 5.922041 6.466745 42 H 3.735410 3.332568 1.083584 2.172291 2.846590 43 H 4.123334 2.791412 1.088527 2.146697 3.470712 16 17 18 19 20 16 C 0.000000 17 C 1.383217 0.000000 18 C 2.426819 1.395005 0.000000 19 C 2.766458 2.370251 1.372861 0.000000 20 C 2.396520 2.732306 2.382478 1.360228 0.000000 21 C 3.540175 4.676339 4.974465 4.246738 2.979642 22 C 4.472483 5.646716 6.064588 5.451382 4.267679 23 C 6.403285 7.595964 8.191585 7.743790 6.631639 24 C 6.511706 7.599853 7.964665 7.351896 6.274556 25 C 7.810358 8.809217 9.052504 8.381433 7.380342 26 C 8.930982 9.965742 10.301859 9.698628 8.690053 27 C 10.150487 11.122292 11.366737 10.721600 9.768463 28 C 10.383728 11.254343 11.328010 10.592791 9.719231 29 C 9.443212 10.249898 10.209467 9.405237 8.572136 30 C 8.122275 8.986615 9.015266 8.227533 7.326578 31 C 11.740569 12.563000 12.574749 11.821488 10.999746 32 H 4.681333 4.777194 4.971351 4.923628 4.757698 33 H 4.033242 5.127073 6.056973 5.986681 5.063040 34 H 1.079101 2.123215 3.389754 3.843800 3.391025 35 H 3.388375 2.139210 1.084526 2.167361 3.379733 36 H 3.944283 4.863321 4.851977 3.891946 2.678764 37 H 7.254621 8.451218 9.125320 8.749274 7.655091 38 H 8.975664 10.078621 10.552819 10.035154 8.985253 39 H 11.031261 12.026963 12.331294 11.727432 10.763824 40 H 9.856147 10.565047 10.384208 9.518846 8.775199 41 H 7.454327 8.250900 8.166834 7.307639 6.443745 42 H 4.061335 5.011804 5.103531 4.177754 2.932276 43 H 4.392451 5.618052 6.104441 5.448474 4.159938 21 22 23 24 25 21 C 0.000000 22 C 1.382826 0.000000 23 C 3.793036 2.425034 0.000000 24 C 3.527406 2.222022 1.393115 0.000000 25 C 4.798575 3.597958 2.544308 1.468283 0.000000 26 C 6.015043 4.722031 3.012384 2.501616 1.397126 27 C 7.207963 5.974591 4.393094 3.767489 2.414540 28 C 7.398565 6.315926 5.202679 4.255386 2.787317 29 C 6.453386 5.531617 4.953051 3.747518 2.414461 30 C 5.091457 4.150597 3.779917 2.472142 1.397675 31 C 8.775956 7.728012 6.605694 5.683515 4.215462 32 H 6.484191 7.728417 9.833361 9.944573 11.271559 33 H 4.653199 5.332320 6.744769 7.321319 8.770743 34 H 3.867008 4.577252 6.213300 6.551025 7.915361 35 H 5.998910 7.045085 9.116413 8.856009 9.880030 36 H 1.080505 2.085884 4.455175 3.865676 4.915635 37 H 4.835817 3.483720 1.076972 2.223989 2.929048 38 H 6.196763 4.835502 2.706501 2.735156 2.157721 39 H 8.141763 6.862365 5.047390 4.641311 3.394985 40 H 6.931031 6.170198 5.894854 4.613006 3.395210 41 H 4.456863 3.756220 4.048091 2.657633 2.139977 42 H 2.695353 3.896861 6.108445 5.917587 7.108335 43 H 2.832605 3.576378 5.317496 5.502844 6.823002 26 27 28 29 30 26 C 0.000000 27 C 1.382035 0.000000 28 C 2.404001 1.397495 0.000000 29 C 2.783004 2.421319 1.397700 0.000000 30 C 2.410499 2.783389 2.404165 1.381727 0.000000 31 C 3.708796 2.445703 1.428146 2.448107 3.710288 32 H 12.435383 13.669022 13.850523 12.821034 11.501502 33 H 9.645807 10.994511 11.532416 10.818023 9.445472 34 H 8.921880 10.197376 10.571086 9.743373 8.401937 35 H 11.125227 12.142541 12.049068 10.913963 9.776240 36 H 6.239673 7.306166 7.292230 6.200655 4.906398 37 H 2.878592 4.208542 5.252180 5.286938 4.299239 38 H 1.080668 2.125146 3.377189 3.863581 3.396197 39 H 2.141969 1.080049 2.149792 3.398608 3.863415 40 H 3.863159 3.398522 2.149807 1.080178 2.141855 41 H 3.384334 3.863093 3.387746 2.141899 1.079801 42 H 8.305821 9.452751 9.564156 8.548777 7.265884 43 H 7.825868 9.078111 9.441938 8.634223 7.309172 31 32 33 34 35 31 C 0.000000 32 H 15.201165 0.000000 33 H 12.951883 4.152184 0.000000 34 H 11.955251 4.964253 3.560727 0.000000 35 H 13.251096 5.579642 7.024144 4.254083 0.000000 36 H 8.606781 6.629522 5.416629 4.505782 5.822569 37 H 6.582871 10.696237 7.375469 6.956323 10.033571 38 H 4.568866 12.464630 9.388446 8.837360 11.406354 39 H 2.663615 14.570586 11.724464 11.010625 13.108379 40 H 2.667043 13.135314 11.430803 10.256642 11.029517 41 H 4.586999 10.725039 8.990049 7.847405 8.914877 42 H 10.885324 4.574227 3.829846 4.517606 6.137535 43 H 10.816962 5.148439 2.784121 4.424753 7.181986 36 37 38 39 40 36 H 0.000000 37 H 5.529373 0.000000 38 H 6.592587 2.209890 0.000000 39 H 8.304801 4.652898 2.449317 0.000000 40 H 6.521683 6.307826 4.943704 4.288407 0.000000 41 H 4.095527 4.776708 4.284276 4.943136 2.476075 42 H 2.678932 7.081436 8.471530 10.381589 8.886871 43 H 3.385866 6.143138 7.773467 9.895081 9.165674 41 42 43 41 H 0.000000 42 H 6.528422 0.000000 43 H 6.793417 1.780319 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3366377 0.0584630 0.0557307 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.4822005750 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.4469545962 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-47478.chk" B after Tr= 0.000038 -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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2101. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3178 1049. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2101. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2331 1491. Error on total polarization charges = 0.00602 SCF Done: E(RPW6B95D3) = -1756.79213802 A.U. after 3 cycles NFock= 3 Conv=0.77D-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 -0.000000592 -0.000000023 -0.000000090 2 9 -0.000001034 0.000001083 0.000000326 3 9 0.000000335 -0.000000211 -0.000000057 4 8 -0.000000885 -0.000000092 -0.000000219 5 1 -0.000000856 0.000000254 -0.000000085 6 7 -0.000001323 -0.000000484 -0.000000489 7 7 -0.000000515 -0.000000489 -0.000000380 8 7 -0.000000698 -0.000000601 -0.000000428 9 7 0.000000349 -0.000000183 0.000000097 10 7 0.000002009 0.000000149 0.000000557 11 6 -0.000000938 -0.000000528 -0.000000466 12 6 -0.000001201 -0.000000538 -0.000000580 13 6 -0.000000339 -0.000000559 -0.000000382 14 6 -0.000000442 -0.000000255 -0.000000021 15 6 -0.000000273 0.000000346 0.000000056 16 6 -0.000000663 0.000000472 0.000000182 17 6 -0.000000716 0.000000565 0.000000252 18 6 -0.000000303 0.000000688 0.000000226 19 6 0.000000354 0.000001074 0.000000508 20 6 0.000000322 0.000000042 0.000000288 21 6 -0.000000034 -0.000000142 0.000000057 22 6 0.000000010 -0.000000032 -0.000000174 23 6 -0.000000254 0.000000037 -0.000000110 24 6 0.000000231 -0.000000016 -0.000000013 25 6 0.000000637 -0.000000002 0.000000111 26 6 0.000000525 0.000000021 0.000000109 27 6 0.000000889 0.000000183 0.000000225 28 6 0.000001324 0.000000115 0.000000400 29 6 0.000001404 -0.000000044 0.000000446 30 6 0.000001057 0.000000035 0.000000313 31 6 0.000001811 -0.000000022 0.000000106 32 1 -0.000000911 -0.000000435 -0.000000439 33 1 -0.000001399 -0.000000527 -0.000000594 34 1 -0.000001041 0.000000523 0.000000046 35 1 -0.000000218 0.000001176 0.000000466 36 1 0.000000379 -0.000000200 -0.000000016 37 1 -0.000000413 0.000000036 -0.000000142 38 1 0.000000186 -0.000000023 0.000000016 39 1 0.000000837 0.000000030 0.000000147 40 1 0.000001794 0.000000064 0.000000419 41 1 0.000001126 0.000000034 0.000000279 42 1 -0.000000027 -0.000000708 -0.000000383 43 1 -0.000000504 -0.000000811 -0.000000563 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002009 RMS 0.000000599 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000499 RMS 0.000000070 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 21 74 DE= -1.36D-12 DEPred=-3.78D-12 R= 3.61D-01 Trust test= 3.61D-01 RLast= 8.94D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 ITU= -1 -1 0 0 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 0 0 1 1 0 -1 1 0 Eigenvalues --- 0.00125 0.00286 0.00556 0.00646 0.01095 Eigenvalues --- 0.01187 0.01463 0.01539 0.01616 0.01840 Eigenvalues --- 0.01856 0.01881 0.01979 0.02088 0.02120 Eigenvalues --- 0.02123 0.02150 0.02182 0.02189 0.02220 Eigenvalues --- 0.02227 0.02238 0.02254 0.02259 0.02298 Eigenvalues --- 0.02307 0.02375 0.02427 0.02508 0.02527 Eigenvalues --- 0.02596 0.03438 0.04291 0.05291 0.05447 Eigenvalues --- 0.05602 0.06219 0.06374 0.07153 0.07434 Eigenvalues --- 0.08116 0.08146 0.09306 0.12715 0.13119 Eigenvalues --- 0.15415 0.15727 0.15838 0.15910 0.15979 Eigenvalues --- 0.16000 0.16005 0.16011 0.16042 0.16124 Eigenvalues --- 0.16217 0.16550 0.19717 0.21605 0.22057 Eigenvalues --- 0.22857 0.23062 0.23333 0.23537 0.23687 Eigenvalues --- 0.23921 0.24312 0.24787 0.24917 0.24927 Eigenvalues --- 0.25156 0.25827 0.25869 0.26256 0.26678 Eigenvalues --- 0.27561 0.31174 0.32925 0.34188 0.34676 Eigenvalues --- 0.34919 0.35411 0.35517 0.35803 0.35866 Eigenvalues --- 0.35888 0.35936 0.35983 0.36061 0.36269 Eigenvalues --- 0.36443 0.36508 0.37044 0.38641 0.39890 Eigenvalues --- 0.40585 0.41265 0.41775 0.42341 0.43005 Eigenvalues --- 0.43813 0.44946 0.45056 0.46158 0.46253 Eigenvalues --- 0.46805 0.47266 0.47493 0.47789 0.49540 Eigenvalues --- 0.49819 0.51258 0.52344 0.52662 0.53690 Eigenvalues --- 0.53987 0.54452 0.54617 0.56081 0.57052 Eigenvalues --- 0.60957 0.67500 1.28706 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 74 73 72 71 70 69 68 67 66 65 RFO step: Lambda=-5.46854446D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.24846860D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007616 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34424 -0.00000 0.00000 -0.00000 -0.00000 3.34424 R2 3.19374 -0.00000 0.00000 -0.00000 -0.00000 3.19374 R3 2.53761 0.00000 0.00000 0.00000 0.00000 2.53761 R4 2.57882 -0.00000 0.00000 -0.00000 -0.00000 2.57882 R5 1.82276 -0.00000 0.00000 0.00000 0.00000 1.82276 R6 2.66387 -0.00000 0.00000 0.00000 0.00000 2.66387 R7 2.56532 -0.00000 0.00000 -0.00000 -0.00000 2.56532 R8 2.48643 -0.00000 0.00000 0.00000 0.00000 2.48643 R9 2.55376 0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48837 0.00000 0.00000 0.00000 0.00000 2.48837 R11 2.54294 0.00000 0.00000 -0.00000 -0.00000 2.54294 R12 2.71707 -0.00000 0.00000 -0.00000 -0.00000 2.71707 R13 2.52435 -0.00000 0.00000 0.00000 0.00000 2.52435 R14 2.53347 -0.00000 0.00000 -0.00000 -0.00000 2.53347 R15 2.18966 0.00000 0.00000 -0.00000 -0.00000 2.18966 R16 2.03527 0.00000 0.00000 0.00000 0.00000 2.03527 R17 2.03345 -0.00000 0.00000 0.00000 0.00000 2.03345 R18 2.91675 0.00000 0.00000 0.00000 0.00000 2.91675 R19 2.04768 -0.00000 0.00000 0.00000 0.00000 2.04768 R20 2.05702 -0.00000 0.00000 0.00000 0.00000 2.05702 R21 2.95420 0.00000 0.00000 -0.00000 -0.00000 2.95420 R22 2.77511 -0.00000 0.00000 0.00000 0.00000 2.77511 R23 2.63483 0.00000 0.00000 -0.00000 -0.00000 2.63483 R24 2.62753 -0.00000 0.00000 -0.00000 -0.00000 2.62753 R25 2.61390 0.00000 0.00000 0.00000 0.00000 2.61390 R26 2.03921 0.00000 0.00000 0.00000 0.00000 2.03921 R27 2.63618 0.00000 0.00000 -0.00000 -0.00000 2.63618 R28 2.59433 0.00000 0.00000 0.00000 0.00000 2.59433 R29 2.04946 0.00000 0.00000 0.00000 0.00000 2.04946 R30 2.57046 0.00000 0.00000 0.00000 0.00000 2.57046 R31 2.61316 -0.00000 0.00000 -0.00000 -0.00000 2.61316 R32 2.04186 -0.00000 0.00000 -0.00000 -0.00000 2.04186 R33 2.63261 -0.00000 0.00000 0.00000 0.00000 2.63261 R34 2.03518 -0.00000 0.00000 0.00000 0.00000 2.03518 R35 2.77465 -0.00000 0.00000 -0.00000 -0.00000 2.77465 R36 2.64018 -0.00000 0.00000 -0.00000 -0.00000 2.64018 R37 2.64122 -0.00000 0.00000 -0.00000 -0.00000 2.64122 R38 2.61167 -0.00000 0.00000 0.00000 0.00000 2.61167 R39 2.04217 -0.00000 0.00000 0.00000 0.00000 2.04217 R40 2.64088 -0.00000 0.00000 -0.00000 -0.00000 2.64088 R41 2.04100 -0.00000 0.00000 0.00000 0.00000 2.04100 R42 2.64127 -0.00000 0.00000 -0.00000 -0.00000 2.64127 R43 2.69881 -0.00000 0.00000 -0.00000 -0.00000 2.69881 R44 2.61109 -0.00000 0.00000 0.00000 0.00000 2.61109 R45 2.04124 -0.00000 0.00000 0.00000 0.00000 2.04124 R46 2.04053 -0.00000 0.00000 0.00000 0.00000 2.04053 A1 1.55286 -0.00000 0.00000 0.00000 0.00000 1.55286 A2 1.89948 -0.00000 0.00000 -0.00000 -0.00000 1.89948 A3 1.78828 0.00000 0.00000 -0.00000 -0.00000 1.78828 A4 1.78391 -0.00000 0.00000 -0.00000 -0.00000 1.78391 A5 1.91521 0.00000 0.00000 0.00000 0.00000 1.91521 A6 2.10281 0.00000 0.00000 -0.00000 -0.00000 2.10281 A7 2.25650 -0.00000 0.00000 -0.00000 -0.00000 2.25650 A8 1.95894 -0.00000 0.00000 -0.00000 -0.00000 1.95894 A9 2.01197 0.00000 0.00000 0.00000 0.00000 2.01197 A10 2.15007 0.00000 0.00000 -0.00000 -0.00000 2.15007 A11 2.12112 -0.00000 0.00000 0.00000 0.00000 2.12112 A12 1.92524 0.00000 0.00000 -0.00000 -0.00000 1.92524 A13 2.21875 -0.00000 0.00000 -0.00000 -0.00000 2.21875 A14 2.13919 -0.00000 0.00000 0.00000 0.00000 2.13919 A15 1.93450 -0.00000 0.00000 0.00000 0.00000 1.93450 A16 1.87756 0.00000 0.00000 -0.00000 -0.00000 1.87756 A17 1.91910 0.00000 0.00000 -0.00000 -0.00000 1.91910 A18 1.92570 0.00000 0.00000 -0.00000 -0.00000 1.92570 A19 1.88581 -0.00000 0.00000 0.00000 0.00000 1.88581 A20 1.92151 -0.00000 0.00000 0.00000 0.00000 1.92151 A21 1.83263 -0.00000 0.00000 -0.00000 -0.00000 1.83263 A22 1.94308 0.00000 0.00000 -0.00000 -0.00000 1.94308 A23 1.95931 -0.00000 0.00000 -0.00000 -0.00000 1.95931 A24 1.91532 -0.00000 0.00000 -0.00000 -0.00000 1.91532 A25 1.97051 0.00000 0.00000 -0.00001 -0.00001 1.97051 A26 1.84494 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2.04357 A45 2.01020 0.00000 0.00000 -0.00000 -0.00000 2.01020 A46 1.96628 0.00000 0.00000 0.00000 0.00000 1.96628 A47 2.19193 -0.00000 0.00000 0.00000 0.00000 2.19194 A48 2.12377 0.00000 0.00000 -0.00000 -0.00000 2.12377 A49 1.94758 0.00000 0.00000 -0.00000 -0.00000 1.94757 A50 2.10236 -0.00000 0.00000 0.00000 0.00000 2.10236 A51 2.23321 -0.00000 0.00000 -0.00000 -0.00000 2.23321 A52 1.99908 0.00000 0.00000 0.00000 0.00000 1.99908 A53 2.09328 0.00000 0.00000 0.00000 0.00000 2.09328 A54 2.19076 -0.00000 0.00000 -0.00000 -0.00000 2.19076 A55 2.12246 -0.00000 0.00000 -0.00000 -0.00000 2.12246 A56 2.08037 0.00000 0.00000 0.00000 0.00000 2.08037 A57 2.08036 -0.00000 0.00000 0.00000 0.00000 2.08036 A58 2.10554 -0.00000 0.00000 -0.00000 -0.00000 2.10554 A59 2.10442 0.00000 0.00000 -0.00000 -0.00000 2.10441 A60 2.07321 0.00000 0.00000 0.00000 0.00000 2.07321 A61 2.08986 0.00000 0.00000 -0.00000 -0.00000 2.08986 A62 2.10170 -0.00000 0.00000 0.00000 0.00000 2.10170 A63 2.09162 0.00000 0.00000 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0.00000 0.00000 0.00822 D27 -3.08352 0.00000 0.00000 0.00000 0.00000 -3.08352 D28 -0.01022 -0.00000 0.00000 -0.00000 -0.00000 -0.01023 D29 -3.14069 -0.00000 0.00000 0.00000 0.00000 -3.14069 D30 1.21083 -0.00000 0.00000 -0.00000 -0.00000 1.21083 D31 -0.87924 -0.00000 0.00000 -0.00000 -0.00000 -0.87924 D32 -2.93236 -0.00000 0.00000 -0.00001 -0.00001 -2.93237 D33 -2.99446 0.00000 0.00000 -0.00000 -0.00000 -2.99446 D34 1.19865 -0.00000 0.00000 -0.00000 -0.00000 1.19865 D35 -0.85447 0.00000 0.00000 -0.00001 -0.00001 -0.85448 D36 -0.89297 0.00000 0.00000 -0.00000 -0.00000 -0.89297 D37 -2.98304 -0.00000 0.00000 -0.00000 -0.00000 -2.98304 D38 1.24702 0.00000 0.00000 -0.00001 -0.00001 1.24701 D39 -0.07081 0.00000 0.00000 -0.00001 -0.00001 -0.07082 D40 -3.11477 0.00000 0.00000 -0.00001 -0.00001 -3.11478 D41 1.95042 0.00000 0.00000 -0.00001 -0.00001 1.95041 D42 -1.09354 0.00000 0.00000 -0.00001 -0.00001 -1.09355 D43 -2.20289 0.00000 0.00000 -0.00001 -0.00001 -2.20290 D44 1.03634 0.00000 0.00000 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D63 -3.10264 -0.00000 0.00000 -0.00000 -0.00000 -3.10265 D64 0.10828 0.00000 0.00000 -0.00001 -0.00001 0.10828 D65 0.10687 -0.00000 0.00000 -0.00001 -0.00001 0.10687 D66 -2.96539 -0.00000 0.00000 -0.00001 -0.00001 -2.96540 D67 -0.04617 0.00000 0.00000 0.00000 0.00000 -0.04616 D68 3.02264 0.00000 0.00000 0.00001 0.00001 3.02265 D69 3.03001 0.00000 0.00000 0.00000 0.00000 3.03001 D70 -0.05150 -0.00000 0.00000 0.00000 0.00000 -0.05150 D71 0.09394 0.00000 0.00000 -0.00001 -0.00001 0.09393 D72 -3.10423 0.00000 0.00000 -0.00001 -0.00001 -3.10424 D73 -3.07043 0.00000 0.00000 -0.00000 -0.00000 -3.07043 D74 0.01459 0.00000 0.00000 -0.00001 -0.00001 0.01459 D75 0.00762 -0.00000 0.00000 0.00000 0.00000 0.00763 D76 3.13738 -0.00000 0.00000 -0.00000 -0.00000 3.13737 D77 -3.12421 -0.00000 0.00000 0.00001 0.00001 -3.12420 D78 0.00554 0.00000 0.00000 0.00001 0.00001 0.00555 D79 -3.06108 0.00000 0.00000 0.00011 0.00011 -3.06097 D80 0.08036 0.00000 0.00000 0.00011 0.00011 0.08046 D81 0.09294 0.00000 0.00000 0.00011 0.00011 0.09305 D82 -3.04880 0.00000 0.00000 0.00011 0.00011 -3.04869 D83 -3.13844 -0.00000 0.00000 0.00000 0.00000 -3.13844 D84 0.01037 0.00000 0.00000 0.00001 0.00001 0.01038 D85 0.00330 -0.00000 0.00000 0.00000 0.00000 0.00331 D86 -3.13107 0.00000 0.00000 0.00001 0.00001 -3.13106 D87 3.13867 -0.00000 0.00000 -0.00000 -0.00000 3.13867 D88 -0.00176 0.00000 0.00000 -0.00000 -0.00000 -0.00176 D89 -0.00307 -0.00000 0.00000 -0.00000 -0.00000 -0.00307 D90 3.13969 0.00000 0.00000 -0.00000 -0.00000 3.13968 D91 -0.00119 0.00000 0.00000 -0.00000 -0.00000 -0.00119 D92 -3.14033 0.00000 0.00000 0.00000 0.00000 -3.14032 D93 3.13331 -0.00000 0.00000 -0.00001 -0.00001 3.13330 D94 -0.00583 -0.00000 0.00000 -0.00001 -0.00001 -0.00583 D95 -0.00119 -0.00000 0.00000 -0.00000 -0.00000 -0.00119 D96 3.14154 -0.00000 0.00000 -0.00000 -0.00000 3.14154 D97 3.13796 -0.00000 0.00000 -0.00000 -0.00000 3.13796 D98 -0.00250 -0.00000 0.00000 -0.00000 -0.00000 -0.00250 D99 0.00142 -0.00000 0.00000 0.00000 0.00000 0.00142 D100 -3.14100 -0.00000 0.00000 0.00000 0.00000 -3.14100 D101 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D102 -0.00054 -0.00000 0.00000 -0.00000 -0.00000 -0.00055 D103 0.00073 0.00000 0.00000 0.00000 0.00000 0.00073 D104 3.14114 -0.00000 0.00000 0.00000 0.00000 3.14114 D105 -3.14003 0.00000 0.00000 0.00000 0.00000 -3.14003 D106 0.00038 -0.00000 0.00000 0.00000 0.00000 0.00038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000459 0.000006 NO RMS Displacement 0.000076 0.000004 NO Predicted change in Energy=-3.740308D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230382 5.330086 7.763592 2 9 0 -0.203536 7.355478 1.467749 3 9 0 3.054934 10.102384 4.835552 4 8 0 2.795690 5.892487 5.092395 5 1 0 1.848527 5.713682 5.056476 6 7 0 4.825374 6.249983 1.486306 7 7 0 4.794795 8.246419 2.543024 8 7 0 4.713252 7.233217 3.433551 9 7 0 1.924289 7.702741 8.770841 10 7 0 -0.168139 9.200020 15.905364 11 6 0 4.864277 7.603909 1.395731 12 6 0 4.719650 6.055128 2.783260 13 6 0 4.478060 7.503250 4.826057 14 6 0 2.992657 7.285283 5.184376 15 6 0 2.086289 8.055955 4.170248 16 6 0 1.291255 7.347120 3.270514 17 6 0 0.557347 8.048071 2.330652 18 6 0 0.529651 9.442681 2.312371 19 6 0 1.357755 10.111281 3.179532 20 6 0 2.141011 9.441488 4.067286 21 6 0 2.641577 7.810414 6.510100 22 6 0 2.259287 7.094471 7.629691 23 6 0 1.765526 5.490819 9.380487 24 6 0 1.654969 6.829084 9.751423 25 6 0 1.266454 7.316552 11.080816 26 6 0 1.070578 6.442323 12.152877 27 6 0 0.701364 6.922708 13.395025 28 6 0 0.523271 8.296102 13.582274 29 6 0 0.719618 9.179031 12.516700 30 6 0 1.088405 8.688647 11.278681 31 6 0 0.141693 8.795865 14.864553 32 1 0 4.952280 8.129923 0.460032 33 1 0 4.647743 5.110971 3.294430 34 1 0 1.281007 6.268649 3.235098 35 1 0 -0.185246 9.941311 1.667013 36 1 0 2.660931 8.883479 6.635186 37 1 0 1.585597 4.618597 9.986064 38 1 0 1.211620 5.378281 12.027313 39 1 0 0.552025 6.243784 14.221625 40 1 0 0.581451 10.239908 12.665811 41 1 0 1.242662 9.360559 10.447592 42 1 0 4.763410 8.531798 5.012654 43 1 0 5.075256 6.832068 5.440682 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.047255 0.000000 3 F 5.659340 5.431870 0.000000 4 O 2.787680 4.926840 4.225684 0.000000 5 H 2.760695 4.448080 4.556855 0.964562 0.000000 6 N 6.854525 5.149020 5.403045 4.153468 4.679247 7 N 6.506577 5.189731 3.424531 4.004586 4.627385 8 N 5.341892 5.296615 3.598297 2.868164 3.626227 9 N 2.595714 7.614682 4.745855 4.191339 4.214096 10 N 9.328330 14.555010 11.564740 11.689498 11.572376 11 C 7.256537 5.074410 4.620440 4.568735 5.105758 12 C 5.614788 5.259205 4.833577 3.010013 3.677967 13 C 4.289966 5.763455 2.963255 2.344326 3.189058 14 C 3.325089 4.902437 2.839298 1.409658 1.948159 15 C 4.512566 3.610743 2.359825 2.456461 2.515586 16 C 5.013795 2.341886 3.626484 2.774623 2.483613 17 C 6.301057 1.342844 4.090558 4.157396 3.814004 18 C 7.037167 2.367988 3.630248 5.046517 4.814039 19 C 6.680936 3.600317 2.371265 4.850250 4.806522 20 C 5.529402 4.075038 1.364651 3.751647 3.867891 21 C 2.809333 5.807490 2.868466 2.389996 2.671748 22 C 1.769695 6.641020 4.181842 2.858385 2.949023 23 C 1.690052 8.364543 6.601934 4.428353 4.330546 24 C 2.555302 8.505903 6.069611 4.887229 4.829505 25 C 3.984869 9.724888 7.068440 6.342532 6.261045 26 C 4.674189 10.799499 8.418845 7.288947 7.176004 27 C 6.048750 11.969380 9.429433 8.624455 8.503478 28 C 6.750447 12.172705 9.283163 9.111493 9.006356 29 C 6.299906 11.236408 8.081232 8.380438 8.302892 30 C 4.993985 9.985031 6.883298 7.000248 6.938591 31 C 8.172997 13.478437 10.524961 10.534153 10.421684 32 H 8.281896 5.310151 5.160979 5.578153 6.049695 33 H 5.085770 5.648849 5.461346 2.696951 3.362094 34 H 4.721172 2.551194 4.517277 2.425966 1.986827 35 H 8.016665 2.593564 4.534793 6.083764 5.787705 36 H 3.753035 6.102653 2.208993 3.368145 3.633173 37 H 2.421022 9.124320 7.665419 5.199531 5.056598 38 H 4.384007 10.835883 8.799794 7.132095 7.007904 39 H 6.734828 12.824511 10.452354 9.407459 9.271563 40 H 7.131415 11.590200 8.212794 9.008860 8.943947 41 H 4.942081 9.313937 5.943873 6.566396 6.536889 42 H 4.922890 6.214550 2.327444 3.293060 4.054657 43 H 3.968018 6.627503 3.891382 2.490088 3.436595 6 7 8 9 10 6 N 0.000000 7 N 2.259058 0.000000 8 N 2.184281 1.351394 0.000000 9 N 7.974412 6.879033 6.040317 0.000000 10 N 15.541786 14.286085 13.536706 7.584295 0.000000 11 C 1.357510 1.316787 2.076760 7.940122 15.440280 12 C 1.315764 2.205701 1.345665 6.810271 14.351671 13 C 3.584025 2.421747 1.437812 4.703495 12.133312 14 C 4.255163 3.338895 2.455309 3.765424 11.340038 15 C 4.238828 3.165460 2.849659 4.616976 12.004345 16 C 4.108176 3.689550 3.427772 5.548045 12.853113 17 C 4.707664 4.247401 4.376291 6.592709 13.642805 18 C 5.415620 4.435730 4.862231 6.832586 13.613055 19 C 5.459031 3.961830 4.427995 6.114308 12.849341 20 C 4.904382 3.285443 3.448841 5.019327 12.063606 21 C 5.695824 4.534770 3.753684 2.374247 9.904368 22 C 6.711120 5.799135 4.863002 1.335829 8.877641 23 C 8.500417 7.969988 6.862295 2.299885 7.750565 24 C 8.871245 7.989266 7.030784 1.340653 6.842226 25 C 10.288737 9.284812 8.388565 2.432668 5.374176 26 C 11.309784 10.462974 9.482681 3.708860 4.818762 27 C 12.620523 11.673659 10.743492 4.846347 3.499141 28 C 13.000274 11.836952 11.030967 5.046268 2.586864 29 C 12.128732 10.814391 10.111325 4.202633 3.503085 30 C 10.761163 9.499716 8.763781 2.821343 4.821473 31 C 14.401245 13.182311 12.410029 6.442507 1.158718 32 H 2.145581 2.092183 3.114969 8.855550 16.307118 33 H 2.144345 3.227580 2.127810 6.642706 14.104918 34 H 3.952361 4.091118 3.570726 5.754553 13.085435 35 H 6.226144 5.332998 5.869388 7.741170 14.257646 36 H 6.175036 4.658864 4.145582 2.549080 9.697425 37 H 9.241399 8.880253 7.717117 3.332180 7.687857 38 H 11.177294 10.536465 9.463348 4.063941 5.616823 39 H 13.433163 12.585760 11.605056 5.807125 3.477492 40 H 12.606019 11.144375 10.552089 4.838515 3.483957 41 H 10.139830 8.737342 8.109707 2.454480 5.639452 42 H 4.200672 2.486262 2.045090 4.782458 11.975718 43 H 4.004791 3.236583 2.078591 4.666543 11.941942 11 12 13 14 15 11 C 0.000000 12 C 2.084437 0.000000 13 C 3.453466 2.515639 0.000000 14 C 4.237725 3.203302 1.543478 0.000000 15 C 3.952152 3.586312 2.540893 1.563296 0.000000 16 C 4.043172 3.696019 3.549623 2.561535 1.394291 17 C 4.429560 4.636964 4.679302 3.828357 2.392036 18 C 4.796904 5.408636 5.066551 4.355361 2.792460 19 C 4.665249 5.283157 4.387388 3.831262 2.395129 20 C 4.234392 4.445844 3.129585 2.573404 1.390430 21 C 5.580305 4.613974 2.510582 1.468525 2.417342 22 C 6.775526 5.533671 3.598669 2.560041 3.594736 23 C 8.821777 7.250427 5.670146 4.725813 5.816305 24 C 8.984298 7.651573 5.716956 4.780738 5.730687 25 C 10.335753 9.075527 7.033583 6.144003 6.998200 26 C 11.465497 10.062573 8.149773 7.277705 8.207183 27 C 12.719156 11.380197 9.382307 8.532072 9.396743 28 C 12.955126 11.800435 9.640556 8.811602 9.543948 29 C 11.972266 10.977198 8.722392 7.906704 8.531843 30 C 10.635157 9.606953 7.384531 6.537290 7.205963 31 C 14.322455 13.207080 11.011191 10.203709 10.894819 32 H 1.077018 3.123505 4.436189 5.183914 4.688825 33 H 3.141129 1.076057 2.845640 3.322475 4.000130 34 H 4.243349 3.474768 3.778430 2.786211 2.171968 35 H 5.570881 6.356605 6.137599 5.433727 3.870481 36 H 5.826141 5.203386 2.912034 2.183832 2.662880 37 H 9.667247 7.985380 6.581280 5.669854 6.774205 38 H 11.459749 9.910444 8.187992 7.323560 8.346763 39 H 13.599596 12.175421 10.260444 9.418772 10.328025 40 H 12.341223 11.502256 9.172492 8.397357 8.899932 41 H 9.906468 9.041975 6.746782 5.922052 6.466742 42 H 3.735410 3.332568 1.083584 2.172292 2.846586 43 H 4.123334 2.791413 1.088527 2.146699 3.470710 16 17 18 19 20 16 C 0.000000 17 C 1.383218 0.000000 18 C 2.426819 1.395005 0.000000 19 C 2.766457 2.370250 1.372862 0.000000 20 C 2.396520 2.732307 2.382479 1.360228 0.000000 21 C 3.540188 4.676353 4.974480 4.246748 2.979649 22 C 4.472510 5.646748 6.064620 5.451405 4.267693 23 C 6.403324 7.596012 8.191633 7.743823 6.631658 24 C 6.511746 7.599904 7.964717 7.351933 6.274577 25 C 7.810402 8.809275 9.052565 8.381476 7.380367 26 C 8.931055 9.965838 10.301956 9.698694 8.690087 27 C 10.150558 11.122388 11.366836 10.721668 9.768498 28 C 10.383774 11.254407 11.328080 10.592842 9.719259 29 C 9.443231 10.249925 10.209501 9.405265 8.572155 30 C 8.122289 8.986633 9.015292 8.227555 7.326594 31 C 11.740617 12.563066 12.574822 11.821542 10.999776 32 H 4.681314 4.777171 4.971333 4.923624 4.757701 33 H 4.033231 5.127062 6.056966 5.986679 5.063042 34 H 1.079101 2.123216 3.389755 3.843800 3.391025 35 H 3.388376 2.139210 1.084526 2.167361 3.379734 36 H 3.944291 4.863331 4.851988 3.891955 2.678769 37 H 7.254660 8.451267 9.125369 8.749307 7.655109 38 H 8.975756 10.078743 10.552938 10.035231 8.985290 39 H 11.031348 12.027082 12.331413 11.727513 10.763865 40 H 9.856148 10.565048 10.384217 9.518860 8.775212 41 H 7.454311 8.250878 8.166820 7.307635 6.443748 42 H 4.061327 5.011795 5.103523 4.177749 2.932274 43 H 4.392445 5.618047 6.104437 5.448472 4.159938 21 22 23 24 25 21 C 0.000000 22 C 1.382825 0.000000 23 C 3.793035 2.425034 0.000000 24 C 3.527405 2.222021 1.393115 0.000000 25 C 4.798574 3.597958 2.544306 1.468283 0.000000 26 C 6.015035 4.722027 3.012384 2.501615 1.397125 27 C 7.207957 5.974588 4.393093 3.767488 2.414540 28 C 7.398565 6.315926 5.202675 4.255385 2.787316 29 C 6.453393 5.531621 4.953046 3.747517 2.414460 30 C 5.091464 4.150601 3.779912 2.472142 1.397675 31 C 8.775957 7.728012 6.605690 5.683513 4.215461 32 H 6.484193 7.728414 9.833351 9.944566 11.271555 33 H 4.653196 5.332306 6.744742 7.321296 8.770719 34 H 3.867018 4.577276 6.213339 6.551063 7.915403 35 H 5.998928 7.045124 9.116472 8.856074 9.880105 36 H 1.080504 2.085883 4.455174 3.865674 4.915634 37 H 4.835816 3.483720 1.076972 2.223988 2.929044 38 H 6.196748 4.835493 2.706504 2.735153 2.157720 39 H 8.141755 6.862361 5.047391 4.641310 3.394984 40 H 6.931042 6.170204 5.894848 4.613006 3.395209 41 H 4.456878 3.756228 4.048085 2.657634 2.139977 42 H 2.695350 3.896847 6.108422 5.917564 7.108313 43 H 2.832598 3.576353 5.317455 5.502805 6.822962 26 27 28 29 30 26 C 0.000000 27 C 1.382035 0.000000 28 C 2.404000 1.397495 0.000000 29 C 2.783004 2.421319 1.397700 0.000000 30 C 2.410499 2.783389 2.404165 1.381727 0.000000 31 C 3.708796 2.445702 1.428146 2.448107 3.710288 32 H 12.435363 13.669006 13.850523 12.821049 11.501516 33 H 9.645760 10.994468 11.532392 10.818019 9.445471 34 H 8.921952 10.197445 10.571130 9.743388 8.401947 35 H 11.125348 12.142665 12.049156 10.914007 9.776273 36 H 6.239662 7.306159 7.292231 6.200665 4.906409 37 H 2.878593 4.208540 5.252172 5.286927 4.299228 38 H 1.080668 2.125147 3.377189 3.863582 3.396196 39 H 2.141969 1.080049 2.149792 3.398608 3.863415 40 H 3.863159 3.398522 2.149807 1.080178 2.141855 41 H 3.384334 3.863093 3.387746 2.141900 1.079801 42 H 8.305763 9.452699 9.564137 8.548793 7.265903 43 H 7.825785 9.078035 9.441901 8.634225 7.309179 31 32 33 34 35 31 C 0.000000 32 H 15.201166 0.000000 33 H 12.951859 4.152184 0.000000 34 H 11.955295 4.964230 3.560710 0.000000 35 H 13.251189 5.579615 7.024134 4.254084 0.000000 36 H 8.606783 6.629529 5.416631 4.505788 5.822583 37 H 6.582862 10.696226 7.375441 6.956363 10.033633 38 H 4.568867 12.464592 9.388378 8.837455 11.406502 39 H 2.663615 14.570560 11.724408 11.010713 13.108530 40 H 2.667042 13.135343 11.430814 10.256638 11.029531 41 H 4.586999 10.725068 8.990067 7.847385 8.914862 42 H 10.885306 4.574227 3.829848 4.517597 6.137527 43 H 10.816926 5.148439 2.784123 4.424745 7.181981 36 37 38 39 40 36 H 0.000000 37 H 5.529372 0.000000 38 H 6.592568 2.209904 0.000000 39 H 8.304789 4.652900 2.449319 0.000000 40 H 6.521701 6.307812 4.943704 4.288407 0.000000 41 H 4.095550 4.776696 4.284276 4.943136 2.476076 42 H 2.678937 7.081415 8.471441 10.381517 8.886913 43 H 3.385867 6.143100 7.773345 9.894981 9.165705 41 42 43 41 H 0.000000 42 H 6.528480 0.000000 43 H 6.793467 1.780320 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3366395 0.0584629 0.0557304 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.4816787851 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.4464327956 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-47478.chk" B after Tr= -0.000103 0.000060 -0.000035 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= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3043. Iteration 1 A*A^-1 deviation from orthogonality is 2.63D-15 for 3308 2647. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3043. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3154 1081. Error on total polarization charges = 0.00602 SCF Done: E(RPW6B95D3) = -1756.79213802 A.U. after 6 cycles NFock= 6 Conv=0.29D-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 -0.000000497 -0.000000323 -0.000000338 2 9 -0.000000867 0.000001235 0.000000550 3 9 0.000000513 -0.000000154 0.000000086 4 8 -0.000001185 -0.000000231 -0.000000118 5 1 -0.000000576 0.000000230 -0.000000063 6 7 -0.000001422 -0.000000499 -0.000000389 7 7 -0.000000621 -0.000000552 -0.000000568 8 7 -0.000000728 -0.000000562 -0.000000242 9 7 0.000000354 -0.000000039 -0.000000241 10 7 0.000001977 0.000000154 0.000000559 11 6 -0.000000777 -0.000000363 -0.000000541 12 6 -0.000001156 -0.000000667 -0.000000782 13 6 -0.000000552 -0.000000665 -0.000000448 14 6 0.000000364 -0.000000153 -0.000000261 15 6 -0.000000608 0.000000332 0.000000121 16 6 -0.000000759 0.000000550 0.000000147 17 6 -0.000000675 0.000000514 0.000000071 18 6 -0.000000031 0.000001172 0.000000610 19 6 0.000000179 0.000000239 0.000000225 20 6 -0.000000139 0.000000336 -0.000000050 21 6 -0.000000135 0.000000039 -0.000000295 22 6 -0.000000275 0.000000140 0.000000256 23 6 -0.000000266 0.000000074 0.000000143 24 6 0.000000276 -0.000000248 0.000000086 25 6 0.000000579 -0.000000053 0.000000154 26 6 0.000000536 -0.000000094 0.000000102 27 6 0.000000872 -0.000000243 0.000000204 28 6 0.000001291 0.000000149 0.000000413 29 6 0.000001512 0.000000221 0.000000153 30 6 0.000001079 0.000000158 0.000000280 31 6 0.000001769 0.000000098 0.000000470 32 1 -0.000000929 -0.000000461 -0.000000366 33 1 -0.000001379 -0.000000455 -0.000000570 34 1 -0.000001039 0.000000573 0.000000037 35 1 -0.000000115 0.000001017 0.000000649 36 1 0.000000454 -0.000000120 -0.000000027 37 1 -0.000000420 -0.000000020 -0.000000137 38 1 0.000000119 0.000000020 0.000000051 39 1 0.000000793 0.000000021 0.000000160 40 1 0.000001824 0.000000109 0.000000446 41 1 0.000001170 0.000000034 0.000000320 42 1 -0.000000008 -0.000000757 -0.000000364 43 1 -0.000000506 -0.000000757 -0.000000493 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001977 RMS 0.000000610 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000326 RMS 0.000000081 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 21 75 DE= 9.55D-12 DEPred=-3.74D-11 R=-2.55D-01 Trust test=-2.55D-01 RLast= 2.29D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 ITU= 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 ITU= -1 -1 -1 0 0 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 0 0 1 1 0 -1 1 0 Eigenvalues --- 0.00089 0.00318 0.00537 0.00668 0.01100 Eigenvalues --- 0.01198 0.01462 0.01530 0.01616 0.01840 Eigenvalues --- 0.01847 0.01881 0.01982 0.02091 0.02120 Eigenvalues --- 0.02124 0.02129 0.02182 0.02188 0.02217 Eigenvalues --- 0.02227 0.02234 0.02254 0.02259 0.02279 Eigenvalues --- 0.02307 0.02374 0.02432 0.02507 0.02528 Eigenvalues --- 0.02592 0.03459 0.04298 0.05284 0.05447 Eigenvalues --- 0.05599 0.06259 0.06362 0.07204 0.07465 Eigenvalues --- 0.08118 0.08155 0.09312 0.12720 0.13082 Eigenvalues --- 0.15419 0.15727 0.15867 0.15913 0.15984 Eigenvalues --- 0.16001 0.16005 0.16011 0.16050 0.16128 Eigenvalues --- 0.16219 0.16600 0.19813 0.21648 0.22059 Eigenvalues --- 0.22886 0.23076 0.23315 0.23513 0.23680 Eigenvalues --- 0.23928 0.24263 0.24798 0.24921 0.24928 Eigenvalues --- 0.25155 0.25815 0.25868 0.26257 0.26659 Eigenvalues --- 0.27571 0.31285 0.32927 0.34129 0.34718 Eigenvalues --- 0.34921 0.35422 0.35519 0.35809 0.35869 Eigenvalues --- 0.35888 0.35938 0.35984 0.36073 0.36269 Eigenvalues --- 0.36443 0.36508 0.37092 0.38735 0.39857 Eigenvalues --- 0.40763 0.41192 0.41775 0.42334 0.43008 Eigenvalues --- 0.43776 0.44886 0.45067 0.46147 0.46290 Eigenvalues --- 0.46800 0.47264 0.47530 0.47661 0.49509 Eigenvalues --- 0.49846 0.51342 0.52333 0.52669 0.53699 Eigenvalues --- 0.54047 0.54447 0.54658 0.56115 0.57072 Eigenvalues --- 0.60978 0.67313 1.28706 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 75 74 73 72 71 70 69 68 67 66 RFO step: Lambda=-8.29955696D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.56601 0.43399 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004224 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34424 0.00000 0.00000 0.00000 0.00000 3.34424 R2 3.19374 0.00000 0.00000 0.00000 0.00000 3.19374 R3 2.53761 -0.00000 -0.00000 -0.00000 -0.00000 2.53761 R4 2.57882 0.00000 0.00000 -0.00000 -0.00000 2.57882 R5 1.82276 -0.00000 -0.00000 -0.00000 -0.00000 1.82276 R6 2.66387 0.00000 -0.00000 -0.00000 -0.00000 2.66387 R7 2.56532 0.00000 0.00000 0.00000 0.00000 2.56532 R8 2.48643 -0.00000 -0.00000 -0.00000 -0.00000 2.48643 R9 2.55376 0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48837 -0.00000 -0.00000 -0.00000 -0.00000 2.48837 R11 2.54294 0.00000 0.00000 0.00000 0.00000 2.54294 R12 2.71707 0.00000 0.00000 0.00000 0.00000 2.71707 R13 2.52435 -0.00000 -0.00000 -0.00000 -0.00000 2.52435 R14 2.53347 0.00000 0.00000 0.00000 0.00000 2.53347 R15 2.18966 0.00000 0.00000 0.00000 0.00000 2.18966 R16 2.03527 -0.00000 -0.00000 -0.00000 -0.00000 2.03527 R17 2.03345 -0.00000 -0.00000 -0.00000 -0.00000 2.03345 R18 2.91675 -0.00000 -0.00000 -0.00000 -0.00000 2.91675 R19 2.04768 -0.00000 -0.00000 -0.00000 -0.00000 2.04768 R20 2.05702 -0.00000 -0.00000 -0.00000 -0.00000 2.05702 R21 2.95420 0.00000 0.00000 0.00000 0.00000 2.95420 R22 2.77511 0.00000 -0.00000 -0.00000 -0.00000 2.77511 R23 2.63483 -0.00000 0.00000 0.00000 0.00000 2.63483 R24 2.62753 -0.00000 0.00000 0.00000 0.00000 2.62753 R25 2.61390 -0.00000 -0.00000 -0.00000 -0.00000 2.61390 R26 2.03921 -0.00000 -0.00000 -0.00000 -0.00000 2.03921 R27 2.63618 0.00000 0.00000 0.00000 0.00000 2.63618 R28 2.59433 -0.00000 -0.00000 -0.00000 -0.00000 2.59433 R29 2.04946 -0.00000 -0.00000 0.00000 -0.00000 2.04946 R30 2.57046 -0.00000 -0.00000 -0.00000 -0.00000 2.57046 R31 2.61316 0.00000 0.00000 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3.13999 0.00000 -0.00000 -0.00000 -0.00000 3.13999 D60 -0.06866 -0.00000 -0.00000 -0.00000 -0.00000 -0.06866 D61 0.07262 0.00000 0.00000 0.00000 0.00000 0.07263 D62 -3.13602 -0.00000 -0.00000 -0.00000 -0.00000 -3.13603 D63 -3.10265 -0.00000 0.00000 0.00000 0.00000 -3.10264 D64 0.10828 0.00000 0.00000 0.00000 0.00001 0.10828 D65 0.10687 0.00000 0.00000 0.00000 0.00001 0.10687 D66 -2.96540 0.00000 0.00000 0.00001 0.00001 -2.96539 D67 -0.04616 -0.00000 -0.00000 -0.00000 -0.00000 -0.04617 D68 3.02265 -0.00000 -0.00000 -0.00000 -0.00001 3.02264 D69 3.03001 0.00000 -0.00000 -0.00000 -0.00000 3.03001 D70 -0.05150 0.00000 -0.00000 -0.00000 -0.00000 -0.05150 D71 0.09393 -0.00000 0.00001 0.00001 0.00001 0.09394 D72 -3.10424 0.00000 0.00001 0.00001 0.00001 -3.10423 D73 -3.07043 -0.00000 0.00000 0.00000 0.00001 -3.07043 D74 0.01459 -0.00000 0.00000 0.00000 0.00001 0.01459 D75 0.00763 0.00000 -0.00000 0.00000 -0.00000 0.00763 D76 3.13737 -0.00000 0.00000 -0.00000 0.00000 3.13737 D77 -3.12420 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0.00000 0.00000 -0.00000 0.00000 -0.00119 D96 3.14154 0.00000 0.00000 -0.00000 0.00000 3.14154 D97 3.13796 0.00000 0.00000 -0.00000 0.00000 3.13796 D98 -0.00250 0.00000 0.00000 -0.00000 0.00000 -0.00250 D99 0.00142 0.00000 -0.00000 0.00000 -0.00000 0.00142 D100 -3.14100 0.00000 -0.00000 -0.00000 -0.00000 -3.14100 D101 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D102 -0.00055 0.00000 0.00000 -0.00000 0.00000 -0.00054 D103 0.00073 -0.00000 -0.00000 0.00000 -0.00000 0.00073 D104 3.14114 0.00000 -0.00000 -0.00000 -0.00000 3.14114 D105 -3.14003 -0.00000 -0.00000 0.00000 -0.00000 -3.14003 D106 0.00038 0.00000 -0.00000 0.00000 -0.00000 0.00038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000228 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-3.203414D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230407 5.330083 7.763594 2 9 0 -0.203580 7.355456 1.467815 3 9 0 3.054953 10.102377 4.835543 4 8 0 2.795732 5.892481 5.092399 5 1 0 1.848571 5.713667 5.056486 6 7 0 4.825368 6.250000 1.486282 7 7 0 4.794786 8.246433 2.543005 8 7 0 4.713261 7.233229 3.433531 9 7 0 1.924306 7.702739 8.770838 10 7 0 -0.168176 9.200032 15.905343 11 6 0 4.864259 7.603927 1.395709 12 6 0 4.719660 6.055141 2.783237 13 6 0 4.478086 7.503256 4.826040 14 6 0 2.992690 7.285278 5.184377 15 6 0 2.086299 8.055945 4.170265 16 6 0 1.291247 7.347106 3.270549 17 6 0 0.557319 8.048052 2.330701 18 6 0 0.529616 9.442663 2.312421 19 6 0 1.357738 10.111268 3.179562 20 6 0 2.141015 9.441478 4.067299 21 6 0 2.641613 7.810410 6.510102 22 6 0 2.259313 7.094468 7.629691 23 6 0 1.765536 5.490818 9.380485 24 6 0 1.654976 6.829083 9.751419 25 6 0 1.266451 7.316554 11.080808 26 6 0 1.070514 6.442322 12.152856 27 6 0 0.701291 6.922709 13.395000 28 6 0 0.523251 8.296110 13.582259 29 6 0 0.719658 9.179041 12.516698 30 6 0 1.088453 8.688654 11.278683 31 6 0 0.141665 8.795875 14.864534 32 1 0 4.952247 8.129943 0.460010 33 1 0 4.647767 5.110982 3.294406 34 1 0 1.281002 6.268635 3.235134 35 1 0 -0.185301 9.941289 1.667082 36 1 0 2.660972 8.883475 6.635187 37 1 0 1.585607 4.618596 9.986062 38 1 0 1.211510 5.378275 12.027284 39 1 0 0.551904 6.243783 14.221589 40 1 0 0.581532 10.239922 12.665816 41 1 0 1.242756 9.360568 10.447604 42 1 0 4.763432 8.531805 5.012637 43 1 0 5.075294 6.832077 5.440656 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.047217 0.000000 3 F 5.659342 5.431870 0.000000 4 O 2.787681 4.926843 4.225683 0.000000 5 H 2.760683 4.448073 4.556857 0.964561 0.000000 6 N 6.854539 5.149047 5.403029 4.153470 4.679244 7 N 6.506588 5.189752 3.424511 4.004587 4.627382 8 N 5.341908 5.296632 3.598282 2.868164 3.626224 9 N 2.595714 7.614634 4.745858 4.191340 4.214090 10 N 9.328332 14.554928 11.564742 11.689500 11.572368 11 C 7.256549 5.074438 4.620422 4.568738 5.105755 12 C 5.614806 5.259225 4.833563 3.010014 3.677964 13 C 4.289984 5.763464 2.963246 2.344325 3.189057 14 C 3.325090 4.902439 2.839298 1.409658 1.948159 15 C 4.512550 3.610743 2.359824 2.456462 2.515585 16 C 5.013767 2.341886 3.626484 2.774625 2.483606 17 C 6.301024 1.342844 4.090558 4.157398 3.813998 18 C 7.037136 2.367988 3.630247 5.046519 4.814035 19 C 6.680916 3.600317 2.371265 4.850252 4.806522 20 C 5.529390 4.075037 1.364650 3.751648 3.867892 21 C 2.809333 5.807475 2.868469 2.389997 2.671749 22 C 1.769695 6.640985 4.181845 2.858387 2.949018 23 C 1.690052 8.364487 6.601937 4.428354 4.330535 24 C 2.555302 8.505845 6.069615 4.887230 4.829496 25 C 3.984870 9.724821 7.068443 6.342534 6.261036 26 C 4.674190 10.799409 8.418852 7.288948 7.175987 27 C 6.048751 11.969286 9.429439 8.624456 8.503462 28 C 6.750449 12.172628 9.283166 9.111495 9.006348 29 C 6.299907 11.236353 8.081231 8.380440 8.302892 30 C 4.993986 9.984983 6.883298 7.000250 6.938592 31 C 8.172998 13.478356 10.524964 10.534154 10.421677 32 H 8.281906 5.310184 5.160960 5.578155 6.049692 33 H 5.085792 5.648864 5.461335 2.696952 3.362091 34 H 4.721144 2.551192 4.517277 2.425970 1.986817 35 H 8.016628 2.593563 4.534792 6.083765 5.787700 36 H 3.753036 6.102642 2.208996 3.368145 3.633177 37 H 2.421021 9.124260 7.665421 5.199531 5.056585 38 H 4.384008 10.835779 8.799804 7.132096 7.007879 39 H 6.734829 12.824404 10.452361 9.407459 9.271542 40 H 7.131416 11.590159 8.212789 9.008862 8.943953 41 H 4.942081 9.313912 5.943868 6.566398 6.536899 42 H 4.922906 6.214561 2.327435 3.293059 4.054656 43 H 3.968049 6.627511 3.891375 2.490086 3.436593 6 7 8 9 10 6 N 0.000000 7 N 2.259058 0.000000 8 N 2.184281 1.351394 0.000000 9 N 7.974419 6.879038 6.040327 0.000000 10 N 15.541797 14.286092 13.536722 7.584295 0.000000 11 C 1.357510 1.316787 2.076760 7.940126 15.440285 12 C 1.315764 2.205701 1.345666 6.810283 14.351688 13 C 3.584025 2.421747 1.437812 4.703511 12.133332 14 C 4.255163 3.338894 2.455308 3.765424 11.340038 15 C 4.238832 3.165464 2.849662 4.616954 12.004317 16 C 4.108194 3.689565 3.427785 5.548010 12.853064 17 C 4.707683 4.247417 4.376303 6.592667 13.642737 18 C 5.415633 4.435742 4.862239 6.832543 13.612982 19 C 5.459033 3.961832 4.427996 6.114277 12.849291 20 C 4.904378 3.285438 3.448837 5.019308 12.063579 21 C 5.695825 4.534769 3.753685 2.374247 9.904368 22 C 6.711128 5.799140 4.863011 1.335828 8.877641 23 C 8.500433 7.970000 6.862313 2.299885 7.750566 24 C 8.871257 7.989275 7.030800 1.340654 6.842226 25 C 10.288749 9.284821 8.388581 2.432668 5.374177 26 C 11.309806 10.462995 9.482709 3.708862 4.818762 27 C 12.620543 11.673678 10.743519 4.846348 3.499141 28 C 13.000286 11.836960 11.030983 5.046268 2.586864 29 C 12.128734 10.814387 10.111329 4.202632 3.503085 30 C 10.761165 9.499712 8.763784 2.821341 4.821473 31 C 14.401256 13.182318 12.410044 6.442507 1.158718 32 H 2.145581 2.092183 3.114969 8.855551 16.307118 33 H 2.144345 3.227579 2.127810 6.642721 14.104941 34 H 3.952386 4.091137 3.570743 5.754521 13.085388 35 H 6.226163 5.333014 5.869399 7.741117 14.257553 36 H 6.175032 4.658856 4.145577 2.549082 9.697426 37 H 9.241416 8.880266 7.717136 3.332180 7.687860 38 H 11.177325 10.536496 9.463388 4.063945 5.616822 39 H 13.433189 12.585785 11.605089 5.807127 3.477491 40 H 12.606014 11.144363 10.552084 4.838512 3.483958 41 H 10.139823 8.737328 8.109698 2.454476 5.639452 42 H 4.200672 2.486263 2.045090 4.782474 11.975739 43 H 4.004790 3.236583 2.078591 4.666572 11.941979 11 12 13 14 15 11 C 0.000000 12 C 2.084437 0.000000 13 C 3.453467 2.515639 0.000000 14 C 4.237725 3.203301 1.543477 0.000000 15 C 3.952157 3.586315 2.540896 1.563297 0.000000 16 C 4.043191 3.696033 3.549630 2.561537 1.394291 17 C 4.429581 4.636978 4.679309 3.828358 2.392036 18 C 4.796920 5.408645 5.066556 4.355362 2.792459 19 C 4.665252 5.283158 4.387390 3.831263 2.395130 20 C 4.234388 4.445841 3.129584 2.573405 1.390431 21 C 5.580305 4.613976 2.510586 1.468524 2.417333 22 C 6.775531 5.533682 3.598683 2.560041 3.594719 23 C 8.821789 7.250448 5.670168 4.725814 5.816284 24 C 8.984306 7.651591 5.716976 4.780739 5.730664 25 C 10.335760 9.075545 7.033604 6.144003 6.998175 26 C 11.465515 10.062602 8.149808 7.277708 8.207153 27 C 12.719172 11.380224 9.382339 8.532074 9.396713 28 C 12.955133 11.800453 9.640576 8.811602 9.543921 29 C 11.972263 10.977205 8.722399 7.906702 8.531822 30 C 10.635154 9.606959 7.384536 6.537288 7.205943 31 C 14.322461 13.207097 11.011211 10.203709 10.894792 32 H 1.077018 3.123504 4.436190 5.183914 4.688830 33 H 3.141129 1.076057 2.845640 3.322473 4.000132 34 H 4.243373 3.474789 3.778441 2.786214 2.171969 35 H 5.570903 6.356618 6.137605 5.433727 3.870479 36 H 5.826135 5.203383 2.912030 2.183831 2.662874 37 H 9.667260 7.985402 6.581301 5.669855 6.774183 38 H 11.459777 9.910483 8.188039 7.323567 8.346731 39 H 13.599617 12.175454 10.260483 9.418776 10.327992 40 H 12.341213 11.502256 9.172490 8.397353 8.899914 41 H 9.906456 9.041971 6.746773 5.922048 6.466729 42 H 3.735410 3.332568 1.083584 2.172291 2.846590 43 H 4.123334 2.791412 1.088527 2.146697 3.470712 16 17 18 19 20 16 C 0.000000 17 C 1.383218 0.000000 18 C 2.426819 1.395006 0.000000 19 C 2.766458 2.370251 1.372862 0.000000 20 C 2.396520 2.732307 2.382478 1.360228 0.000000 21 C 3.540175 4.676339 4.974465 4.246738 2.979642 22 C 4.472482 5.646716 6.064588 5.451383 4.267680 23 C 6.403286 7.595965 8.191587 7.743792 6.631640 24 C 6.511706 7.599854 7.964667 7.351898 6.274557 25 C 7.810358 8.809218 9.052506 8.381435 7.380344 26 C 8.930998 9.965765 10.301882 9.698643 8.690060 27 C 10.150501 11.122312 11.366758 10.721614 9.768470 28 C 10.383727 11.254344 11.328013 10.592794 9.719234 29 C 9.443197 10.249878 10.209450 9.405227 8.572133 30 C 8.122258 8.986592 9.015246 8.227521 7.326574 31 C 11.740569 12.563000 12.574751 11.821492 10.999750 32 H 4.681333 4.777194 4.971350 4.923627 4.757697 33 H 4.033242 5.127073 6.056973 5.986680 5.063039 34 H 1.079101 2.123215 3.389754 3.843801 3.391026 35 H 3.388375 2.139210 1.084526 2.167361 3.379733 36 H 3.944283 4.863321 4.851976 3.891946 2.678764 37 H 7.254621 8.451218 9.125322 8.749275 7.655091 38 H 8.975693 10.078660 10.552857 10.035178 8.985263 39 H 11.031284 12.026996 12.331326 11.727454 10.763835 40 H 9.856121 10.565012 10.384176 9.518828 8.775193 41 H 7.454293 8.250856 8.166792 7.307613 6.443734 42 H 4.061336 5.011804 5.103530 4.177753 2.932275 43 H 4.392452 5.618053 6.104441 5.448474 4.159937 21 22 23 24 25 21 C 0.000000 22 C 1.382825 0.000000 23 C 3.793035 2.425034 0.000000 24 C 3.527406 2.222022 1.393115 0.000000 25 C 4.798575 3.597958 2.544307 1.468283 0.000000 26 C 6.015039 4.722029 3.012384 2.501616 1.397126 27 C 7.207960 5.974589 4.393093 3.767488 2.414540 28 C 7.398566 6.315926 5.202676 4.255386 2.787317 29 C 6.453391 5.531619 4.953048 3.747518 2.414460 30 C 5.091462 4.150600 3.779914 2.472142 1.397675 31 C 8.775957 7.728012 6.605691 5.683514 4.215462 32 H 6.484191 7.728417 9.833360 9.944571 11.271559 33 H 4.653199 5.332319 6.744767 7.321317 8.770741 34 H 3.867007 4.577251 6.213301 6.551025 7.915361 35 H 5.998910 7.045086 9.116416 8.856012 9.880033 36 H 1.080504 2.085884 4.455175 3.865676 4.915636 37 H 4.835817 3.483720 1.076972 2.223988 2.929045 38 H 6.196755 4.835497 2.706502 2.735154 2.157721 39 H 8.141759 6.862363 5.047390 4.641311 3.394984 40 H 6.931038 6.170201 5.894850 4.613006 3.395210 41 H 4.456873 3.756225 4.048087 2.657634 2.139977 42 H 2.695353 3.896861 6.108443 5.917585 7.108334 43 H 2.832606 3.576378 5.317493 5.502841 6.823000 26 27 28 29 30 26 C 0.000000 27 C 1.382035 0.000000 28 C 2.404001 1.397495 0.000000 29 C 2.783004 2.421319 1.397700 0.000000 30 C 2.410499 2.783389 2.404165 1.381727 0.000000 31 C 3.708796 2.445702 1.428146 2.448107 3.710288 32 H 12.435375 13.669016 13.850525 12.821042 11.501510 33 H 9.645794 10.994500 11.532415 10.818031 9.445481 34 H 8.921897 10.197390 10.571085 9.743356 8.401919 35 H 11.125255 12.142567 12.049071 10.913942 9.776216 36 H 6.239668 7.306163 7.292233 6.200663 4.906406 37 H 2.878592 4.208541 5.252175 5.286931 4.299233 38 H 1.080668 2.125146 3.377189 3.863582 3.396196 39 H 2.141969 1.080049 2.149792 3.398608 3.863415 40 H 3.863159 3.398522 2.149807 1.080178 2.141855 41 H 3.384334 3.863093 3.387746 2.141900 1.079801 42 H 8.305800 9.452734 9.564158 8.548798 7.265907 43 H 7.825842 9.078090 9.441938 8.634244 7.309196 31 32 33 34 35 31 C 0.000000 32 H 15.201167 0.000000 33 H 12.951882 4.152184 0.000000 34 H 11.955249 4.964254 3.560727 0.000000 35 H 13.251099 5.579641 7.024144 4.254083 0.000000 36 H 8.606784 6.629522 5.416629 4.505781 5.822569 37 H 6.582866 10.696237 7.375468 6.956324 10.033573 38 H 4.568867 12.464614 9.388422 8.837390 11.406400 39 H 2.663615 14.570575 11.724447 11.010649 13.108419 40 H 2.667043 13.135329 11.430819 10.256615 11.029477 41 H 4.586999 10.725054 8.990067 7.847371 8.914827 42 H 10.885327 4.574227 3.829846 4.517607 6.137535 43 H 10.816963 5.148439 2.784122 4.424754 7.181986 36 37 38 39 40 36 H 0.000000 37 H 5.529373 0.000000 38 H 6.592577 2.209898 0.000000 39 H 8.304796 4.652899 2.449318 0.000000 40 H 6.521695 6.307817 4.943704 4.288407 0.000000 41 H 4.095543 4.776701 4.284276 4.943136 2.476075 42 H 2.678932 7.081436 8.471492 10.381561 8.886906 43 H 3.385866 6.143137 7.773419 9.895046 9.165711 41 42 43 41 H 0.000000 42 H 6.528466 0.000000 43 H 6.793463 1.780319 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3366379 0.0584630 0.0557306 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.4822713239 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.4470253432 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-47478.chk" B after Tr= 0.000047 -0.000028 0.000017 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= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 214. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3180 1049. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 214. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3134 508. Error on total polarization charges = 0.00602 SCF Done: E(RPW6B95D3) = -1756.79213802 A.U. after 5 cycles NFock= 5 Conv=0.64D-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 -0.000000579 -0.000000126 -0.000000138 2 9 -0.000000959 0.000001146 0.000000419 3 9 0.000000504 -0.000000092 0.000000082 4 8 -0.000000791 -0.000000073 -0.000000230 5 1 -0.000000948 0.000000218 -0.000000060 6 7 -0.000001330 -0.000000487 -0.000000554 7 7 -0.000000525 -0.000000544 -0.000000416 8 7 -0.000000696 -0.000000570 -0.000000441 9 7 0.000000334 -0.000000033 0.000000088 10 7 0.000002033 0.000000119 0.000000482 11 6 -0.000000924 -0.000000448 -0.000000456 12 6 -0.000001185 -0.000000539 -0.000000529 13 6 -0.000000394 -0.000000618 -0.000000406 14 6 -0.000000404 -0.000000111 -0.000000228 15 6 -0.000000312 0.000000129 0.000000019 16 6 -0.000000702 0.000000566 0.000000086 17 6 -0.000000609 0.000000987 0.000000322 18 6 -0.000000174 0.000000768 0.000000453 19 6 0.000000070 0.000000381 0.000000186 20 6 0.000000056 0.000000201 0.000000095 21 6 0.000000023 -0.000000146 -0.000000081 22 6 -0.000000040 -0.000000076 -0.000000004 23 6 -0.000000252 -0.000000032 -0.000000080 24 6 0.000000249 -0.000000055 0.000000026 25 6 0.000000615 -0.000000022 0.000000128 26 6 0.000000531 -0.000000003 0.000000082 27 6 0.000000892 -0.000000049 0.000000178 28 6 0.000001357 0.000000037 0.000000289 29 6 0.000001456 0.000000134 0.000000303 30 6 0.000001086 0.000000025 0.000000224 31 6 0.000001680 0.000000164 0.000000569 32 1 -0.000000912 -0.000000449 -0.000000435 33 1 -0.000001393 -0.000000551 -0.000000579 34 1 -0.000001034 0.000000518 0.000000072 35 1 -0.000000081 0.000001071 0.000000587 36 1 0.000000350 -0.000000088 0.000000012 37 1 -0.000000419 -0.000000018 -0.000000114 38 1 0.000000156 -0.000000041 0.000000015 39 1 0.000000799 0.000000011 0.000000199 40 1 0.000001806 0.000000136 0.000000456 41 1 0.000001161 0.000000063 0.000000272 42 1 -0.000000016 -0.000000667 -0.000000368 43 1 -0.000000477 -0.000000834 -0.000000526 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002033 RMS 0.000000594 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000183 RMS 0.000000027 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= 4.09D-12 DEPred=-3.20D-11 R=-1.28D-01 Trust test=-1.28D-01 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 0 0 1 1 0 -1 1 0 Eigenvalues --- 0.00088 0.00338 0.00554 0.00665 0.01088 Eigenvalues --- 0.01191 0.01458 0.01528 0.01617 0.01840 Eigenvalues --- 0.01854 0.01881 0.01974 0.02089 0.02120 Eigenvalues --- 0.02123 0.02149 0.02182 0.02188 0.02218 Eigenvalues --- 0.02227 0.02234 0.02254 0.02260 0.02282 Eigenvalues --- 0.02307 0.02370 0.02430 0.02508 0.02527 Eigenvalues --- 0.02594 0.03440 0.04322 0.05275 0.05452 Eigenvalues --- 0.05612 0.06228 0.06378 0.07196 0.07477 Eigenvalues --- 0.08121 0.08151 0.09302 0.12728 0.13092 Eigenvalues --- 0.15475 0.15720 0.15849 0.15914 0.15981 Eigenvalues --- 0.16001 0.16005 0.16011 0.16044 0.16125 Eigenvalues --- 0.16216 0.16615 0.19887 0.21577 0.22059 Eigenvalues --- 0.22846 0.23064 0.23312 0.23504 0.23684 Eigenvalues --- 0.23927 0.24318 0.24795 0.24916 0.24935 Eigenvalues --- 0.25163 0.25822 0.25872 0.26257 0.26583 Eigenvalues --- 0.27594 0.31242 0.32871 0.34199 0.34691 Eigenvalues --- 0.34936 0.35422 0.35517 0.35803 0.35863 Eigenvalues --- 0.35884 0.35940 0.35980 0.36075 0.36269 Eigenvalues --- 0.36445 0.36526 0.37189 0.38661 0.40101 Eigenvalues --- 0.40594 0.41158 0.41804 0.42320 0.43010 Eigenvalues --- 0.43805 0.44813 0.45072 0.46142 0.46321 Eigenvalues --- 0.46865 0.47259 0.47464 0.47625 0.49596 Eigenvalues --- 0.49822 0.51419 0.52344 0.52749 0.53703 Eigenvalues --- 0.53986 0.54466 0.54637 0.56151 0.57056 Eigenvalues --- 0.61017 0.67525 1.28706 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 76 75 74 73 72 71 70 69 68 67 RFO step: Lambda=-4.39571756D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.82187948D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000722 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34424 0.00000 0.00000 0.00000 0.00000 3.34424 R2 3.19374 -0.00000 0.00000 -0.00000 -0.00000 3.19374 R3 2.53761 -0.00000 0.00000 -0.00000 -0.00000 2.53761 R4 2.57882 0.00000 0.00000 0.00000 0.00000 2.57882 R5 1.82276 0.00000 0.00000 0.00000 0.00000 1.82276 R6 2.66387 0.00000 0.00000 0.00000 0.00000 2.66387 R7 2.56532 0.00000 0.00000 0.00000 0.00000 2.56532 R8 2.48643 0.00000 0.00000 0.00000 0.00000 2.48643 R9 2.55376 0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48837 -0.00000 0.00000 -0.00000 -0.00000 2.48837 R11 2.54294 0.00000 0.00000 0.00000 0.00000 2.54294 R12 2.71707 0.00000 0.00000 0.00000 0.00000 2.71707 R13 2.52435 0.00000 0.00000 0.00000 0.00000 2.52435 R14 2.53347 -0.00000 0.00000 -0.00000 -0.00000 2.53347 R15 2.18966 -0.00000 0.00000 -0.00000 -0.00000 2.18966 R16 2.03527 0.00000 0.00000 0.00000 0.00000 2.03527 R17 2.03345 0.00000 0.00000 0.00000 0.00000 2.03345 R18 2.91675 0.00000 0.00000 0.00000 0.00000 2.91675 R19 2.04768 0.00000 0.00000 0.00000 0.00000 2.04768 R20 2.05702 0.00000 0.00000 0.00000 0.00000 2.05702 R21 2.95420 -0.00000 0.00000 -0.00000 -0.00000 2.95420 R22 2.77511 0.00000 0.00000 0.00000 0.00000 2.77511 R23 2.63483 -0.00000 0.00000 -0.00000 -0.00000 2.63483 R24 2.62753 0.00000 0.00000 0.00000 0.00000 2.62753 R25 2.61390 -0.00000 0.00000 -0.00000 -0.00000 2.61390 R26 2.03921 0.00000 0.00000 0.00000 0.00000 2.03921 R27 2.63618 -0.00000 0.00000 -0.00000 -0.00000 2.63618 R28 2.59433 -0.00000 0.00000 -0.00000 -0.00000 2.59433 R29 2.04946 -0.00000 0.00000 -0.00000 -0.00000 2.04946 R30 2.57046 0.00000 0.00000 -0.00000 -0.00000 2.57046 R31 2.61316 0.00000 0.00000 0.00000 0.00000 2.61316 R32 2.04186 0.00000 0.00000 0.00000 0.00000 2.04186 R33 2.63261 -0.00000 0.00000 0.00000 0.00000 2.63261 R34 2.03518 -0.00000 0.00000 -0.00000 -0.00000 2.03518 R35 2.77465 -0.00000 0.00000 0.00000 0.00000 2.77465 R36 2.64018 -0.00000 0.00000 -0.00000 -0.00000 2.64018 R37 2.64122 0.00000 0.00000 0.00000 0.00000 2.64122 R38 2.61167 0.00000 0.00000 0.00000 0.00000 2.61167 R39 2.04217 -0.00000 0.00000 -0.00000 -0.00000 2.04217 R40 2.64088 0.00000 0.00000 0.00000 0.00000 2.64088 R41 2.04100 0.00000 0.00000 0.00000 0.00000 2.04100 R42 2.64127 0.00000 0.00000 0.00000 0.00000 2.64127 R43 2.69881 0.00000 0.00000 0.00000 0.00000 2.69881 R44 2.61109 0.00000 0.00000 0.00000 0.00000 2.61109 R45 2.04124 0.00000 0.00000 0.00000 0.00000 2.04124 R46 2.04053 0.00000 0.00000 0.00000 0.00000 2.04053 A1 1.55286 -0.00000 0.00000 -0.00000 -0.00000 1.55286 A2 1.89948 -0.00000 0.00000 -0.00000 -0.00000 1.89948 A3 1.78828 0.00000 0.00000 0.00000 0.00000 1.78828 A4 1.78391 0.00000 0.00000 0.00000 0.00000 1.78391 A5 1.91521 -0.00000 0.00000 -0.00000 -0.00000 1.91521 A6 2.10281 0.00000 0.00000 -0.00000 -0.00000 2.10281 A7 2.25650 0.00000 0.00000 0.00000 0.00000 2.25650 A8 1.95894 -0.00000 0.00000 0.00000 0.00000 1.95894 A9 2.01197 -0.00000 0.00000 -0.00000 -0.00000 2.01197 A10 2.15007 -0.00000 0.00000 -0.00000 -0.00000 2.15007 A11 2.12112 0.00000 0.00000 0.00000 0.00000 2.12112 A12 1.92524 -0.00000 0.00000 -0.00000 -0.00000 1.92524 A13 2.21875 0.00000 0.00000 -0.00000 -0.00000 2.21875 A14 2.13919 -0.00000 0.00000 0.00000 0.00000 2.13919 A15 1.93450 0.00000 0.00000 0.00000 0.00000 1.93450 A16 1.87756 -0.00000 0.00000 -0.00000 -0.00000 1.87756 A17 1.91910 -0.00000 0.00000 0.00000 0.00000 1.91910 A18 1.92570 -0.00000 0.00000 -0.00000 -0.00000 1.92570 A19 1.88581 -0.00000 0.00000 -0.00000 -0.00000 1.88581 A20 1.92151 0.00000 0.00000 0.00000 0.00000 1.92151 A21 1.83263 -0.00000 0.00000 -0.00000 -0.00000 1.83263 A22 1.94308 0.00000 0.00000 0.00000 0.00000 1.94308 A23 1.95931 -0.00000 0.00000 -0.00000 -0.00000 1.95931 A24 1.91532 -0.00000 0.00000 -0.00000 -0.00000 1.91532 A25 1.97051 -0.00000 0.00000 -0.00000 -0.00000 1.97051 A26 1.84494 0.00000 0.00000 0.00000 0.00000 1.84495 A27 2.09276 0.00000 0.00000 -0.00000 -0.00000 2.09276 A28 2.11351 0.00000 0.00000 0.00000 0.00000 2.11351 A29 2.07288 -0.00000 0.00000 -0.00000 -0.00000 2.07288 A30 2.07531 -0.00000 0.00000 0.00000 0.00000 2.07531 A31 2.13493 -0.00000 0.00000 -0.00000 -0.00000 2.13493 A32 2.07045 0.00000 0.00000 0.00000 0.00000 2.07045 A33 2.06678 -0.00000 0.00000 -0.00000 -0.00000 2.06678 A34 2.08972 -0.00000 0.00000 -0.00000 -0.00000 2.08972 A35 2.12474 0.00000 0.00000 0.00000 0.00000 2.12474 A36 2.05626 -0.00000 0.00000 -0.00000 -0.00000 2.05626 A37 2.07205 0.00000 0.00000 0.00000 0.00000 2.07205 A38 2.15264 -0.00000 0.00000 0.00000 0.00000 2.15264 A39 2.11738 0.00000 0.00000 0.00000 0.00000 2.11738 A40 2.05698 0.00000 0.00000 0.00000 0.00000 2.05698 A41 2.11133 0.00000 0.00000 0.00000 0.00000 2.11133 A42 2.11337 -0.00000 0.00000 -0.00000 -0.00000 2.11337 A43 2.22921 0.00000 0.00000 0.00000 0.00000 2.22921 A44 2.04357 -0.00000 0.00000 0.00000 0.00000 2.04357 A45 2.01020 -0.00000 0.00000 -0.00000 -0.00000 2.01020 A46 1.96628 -0.00000 0.00000 -0.00000 -0.00000 1.96628 A47 2.19193 0.00000 0.00000 0.00000 0.00000 2.19193 A48 2.12377 0.00000 0.00000 -0.00000 -0.00000 2.12377 A49 1.94758 0.00000 0.00000 0.00000 0.00000 1.94758 A50 2.10236 -0.00000 0.00000 -0.00000 -0.00000 2.10236 A51 2.23321 0.00000 0.00000 0.00000 0.00000 2.23321 A52 1.99908 0.00000 0.00000 -0.00000 -0.00000 1.99908 A53 2.09328 -0.00000 0.00000 -0.00000 -0.00000 2.09328 A54 2.19076 0.00000 0.00000 0.00000 0.00000 2.19076 A55 2.12246 0.00000 0.00000 0.00000 0.00000 2.12246 A56 2.08037 -0.00000 0.00000 -0.00000 -0.00000 2.08037 A57 2.08036 0.00000 0.00000 -0.00000 -0.00000 2.08036 A58 2.10554 0.00000 0.00000 0.00000 0.00000 2.10554 A59 2.10441 -0.00000 0.00000 0.00000 0.00000 2.10442 A60 2.07321 -0.00000 0.00000 -0.00000 -0.00000 2.07321 A61 2.08986 -0.00000 0.00000 0.00000 0.00000 2.08986 A62 2.10170 0.00000 0.00000 0.00000 0.00000 2.10170 A63 2.09162 -0.00000 0.00000 -0.00000 -0.00000 2.09162 A64 2.09527 -0.00000 0.00000 -0.00000 -0.00000 2.09527 A65 2.09238 0.00000 0.00000 0.00000 0.00000 2.09238 A66 2.09554 0.00000 0.00000 0.00000 0.00000 2.09554 A67 2.09022 -0.00000 0.00000 -0.00000 -0.00000 2.09022 A68 2.09117 0.00000 0.00000 -0.00000 -0.00000 2.09117 A69 2.10179 0.00000 0.00000 0.00000 0.00000 2.10179 A70 2.10512 0.00000 0.00000 0.00000 0.00000 2.10512 A71 2.07568 0.00000 0.00000 -0.00000 -0.00000 2.07568 A72 2.10239 -0.00000 0.00000 -0.00000 -0.00000 2.10239 A73 3.14039 -0.00000 0.00000 -0.00000 -0.00000 3.14039 A74 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D1 -0.00331 0.00000 0.00000 -0.00000 -0.00000 -0.00331 D2 3.08612 -0.00000 0.00000 -0.00000 -0.00000 3.08612 D3 -0.00231 -0.00000 0.00000 0.00000 0.00000 -0.00231 D4 3.13036 0.00000 0.00000 0.00000 0.00000 3.13036 D5 -2.86311 -0.00000 0.00000 -0.00000 -0.00000 -2.86312 D6 -0.79163 -0.00000 0.00000 -0.00000 -0.00000 -0.79163 D7 1.27286 0.00000 0.00000 -0.00000 -0.00000 1.27285 D8 0.00408 0.00000 0.00000 0.00000 0.00000 0.00408 D9 3.13865 -0.00000 0.00000 -0.00000 -0.00000 3.13865 D10 -0.01312 -0.00000 0.00000 -0.00000 -0.00000 -0.01312 D11 3.13016 0.00000 0.00000 0.00000 0.00000 3.13016 D12 -0.01427 -0.00000 0.00000 0.00000 0.00000 -0.01427 D13 -3.02741 -0.00000 0.00000 -0.00000 -0.00000 -3.02741 D14 0.00631 0.00000 0.00000 -0.00000 -0.00000 0.00631 D15 -3.12838 0.00000 0.00000 0.00000 0.00000 -3.12838 D16 0.01816 0.00000 0.00000 0.00000 0.00000 0.01816 D17 -3.12503 -0.00000 0.00000 -0.00000 -0.00000 -3.12503 D18 3.01664 0.00000 0.00000 0.00000 0.00000 3.01664 D19 -0.12655 0.00000 0.00000 0.00000 0.00000 -0.12655 D20 1.74106 0.00000 0.00000 0.00000 0.00000 1.74106 D21 -0.36561 0.00000 0.00000 0.00000 0.00000 -0.36561 D22 -2.45820 0.00000 0.00000 0.00000 0.00000 -2.45820 D23 -1.24411 -0.00000 0.00000 0.00000 0.00000 -1.24411 D24 2.93240 -0.00000 0.00000 0.00000 0.00000 2.93240 D25 0.83981 0.00000 0.00000 0.00000 0.00000 0.83981 D26 0.00822 0.00000 0.00000 0.00000 0.00000 0.00822 D27 -3.08352 0.00000 0.00000 0.00000 0.00000 -3.08352 D28 -0.01022 -0.00000 0.00000 -0.00000 -0.00000 -0.01022 D29 -3.14069 -0.00000 0.00000 -0.00000 -0.00000 -3.14069 D30 1.21083 0.00000 0.00000 -0.00000 -0.00000 1.21083 D31 -0.87924 0.00000 0.00000 -0.00000 -0.00000 -0.87924 D32 -2.93236 -0.00000 0.00000 -0.00000 -0.00000 -2.93236 D33 -2.99446 0.00000 0.00000 -0.00000 -0.00000 -2.99446 D34 1.19865 0.00000 0.00000 -0.00000 -0.00000 1.19865 D35 -0.85447 -0.00000 0.00000 -0.00000 -0.00000 -0.85447 D36 -0.89297 0.00000 0.00000 -0.00000 -0.00000 -0.89297 D37 -2.98304 0.00000 0.00000 -0.00000 -0.00000 -2.98305 D38 1.24702 -0.00000 0.00000 -0.00000 -0.00000 1.24702 D39 -0.07081 -0.00000 0.00000 -0.00000 -0.00000 -0.07082 D40 -3.11477 -0.00000 0.00000 -0.00000 -0.00000 -3.11477 D41 1.95042 -0.00000 0.00000 -0.00000 -0.00000 1.95042 D42 -1.09354 -0.00000 0.00000 -0.00000 -0.00000 -1.09354 D43 -2.20289 -0.00000 0.00000 -0.00000 -0.00000 -2.20289 D44 1.03634 -0.00000 0.00000 -0.00000 -0.00000 1.03634 D45 0.08882 -0.00000 0.00000 0.00000 0.00000 0.08882 D46 -3.02962 -0.00000 0.00000 0.00000 0.00000 -3.02962 D47 -1.97871 0.00000 0.00000 0.00001 0.00001 -1.97870 D48 1.18604 0.00000 0.00000 0.00000 0.00000 1.18604 D49 2.21045 0.00000 0.00000 0.00000 0.00000 2.21045 D50 -0.90800 0.00000 0.00000 0.00000 0.00000 -0.90799 D51 -3.07612 0.00000 0.00000 0.00000 0.00000 -3.07612 D52 -0.01163 0.00000 0.00000 0.00000 0.00000 -0.01163 D53 -0.02989 0.00000 0.00000 -0.00000 -0.00000 -0.02989 D54 3.03459 0.00000 0.00000 0.00000 0.00000 3.03459 D55 0.05172 -0.00000 0.00000 -0.00000 -0.00000 0.05172 D56 3.13505 -0.00000 0.00000 -0.00000 -0.00000 3.13505 D57 -2.99332 -0.00000 0.00000 -0.00000 -0.00000 -2.99332 D58 0.09000 -0.00000 0.00000 -0.00000 -0.00000 0.09000 D59 3.13999 -0.00000 0.00000 0.00000 0.00000 3.13999 D60 -0.06866 -0.00000 0.00000 0.00000 0.00000 -0.06866 D61 0.07263 -0.00000 0.00000 -0.00000 -0.00000 0.07263 D62 -3.13603 -0.00000 0.00000 0.00000 0.00000 -3.13602 D63 -3.10264 0.00000 0.00000 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-0.00001 0.09300 D82 -3.04874 -0.00000 0.00000 -0.00001 -0.00001 -3.04875 D83 -3.13844 -0.00000 0.00000 -0.00000 -0.00000 -3.13844 D84 0.01038 -0.00000 0.00000 -0.00000 -0.00000 0.01038 D85 0.00331 -0.00000 0.00000 -0.00000 -0.00000 0.00331 D86 -3.13106 -0.00000 0.00000 -0.00000 -0.00000 -3.13106 D87 3.13867 0.00000 0.00000 0.00000 0.00000 3.13867 D88 -0.00176 0.00000 0.00000 0.00000 0.00000 -0.00176 D89 -0.00307 0.00000 0.00000 0.00000 0.00000 -0.00307 D90 3.13968 -0.00000 0.00000 0.00000 0.00000 3.13968 D91 -0.00119 -0.00000 0.00000 0.00000 0.00000 -0.00119 D92 -3.14033 0.00000 0.00000 -0.00000 -0.00000 -3.14033 D93 3.13330 -0.00000 0.00000 0.00000 0.00000 3.13330 D94 -0.00583 0.00000 0.00000 0.00000 0.00000 -0.00583 D95 -0.00119 0.00000 0.00000 0.00000 0.00000 -0.00119 D96 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 D97 3.13796 0.00000 0.00000 0.00000 0.00000 3.13796 D98 -0.00250 0.00000 0.00000 0.00000 0.00000 -0.00250 D99 0.00142 -0.00000 0.00000 -0.00000 -0.00000 0.00142 D100 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D101 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D102 -0.00054 -0.00000 0.00000 -0.00000 -0.00000 -0.00054 D103 0.00073 -0.00000 0.00000 -0.00000 -0.00000 0.00073 D104 3.14114 0.00000 0.00000 0.00000 0.00000 3.14114 D105 -3.14003 -0.00000 0.00000 -0.00000 -0.00000 -3.14003 D106 0.00038 0.00000 0.00000 -0.00000 -0.00000 0.00038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000029 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-7.179124D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230407 5.330084 7.763595 2 9 0 -0.203571 7.355453 1.467801 3 9 0 3.054942 10.102380 4.835545 4 8 0 2.795727 5.892482 5.092398 5 1 0 1.848566 5.713668 5.056485 6 7 0 4.825373 6.250000 1.486288 7 7 0 4.794786 8.246434 2.543008 8 7 0 4.713260 7.233231 3.433535 9 7 0 1.924301 7.702739 8.770838 10 7 0 -0.168165 9.200031 15.905348 11 6 0 4.864263 7.603926 1.395713 12 6 0 4.719661 6.055142 2.783242 13 6 0 4.478080 7.503259 4.826043 14 6 0 2.992684 7.285280 5.184377 15 6 0 2.086295 8.055946 4.170261 16 6 0 1.291249 7.347105 3.270542 17 6 0 0.557323 8.048050 2.330691 18 6 0 0.529618 9.442661 2.312410 19 6 0 1.357734 10.111267 3.179554 20 6 0 2.141009 9.441479 4.067296 21 6 0 2.641604 7.810411 6.510101 22 6 0 2.259307 7.094469 7.629691 23 6 0 1.765539 5.490818 9.380487 24 6 0 1.654975 6.829082 9.751420 25 6 0 1.266451 7.316553 11.080810 26 6 0 1.070509 6.442320 12.152856 27 6 0 0.701289 6.922708 13.395001 28 6 0 0.523256 8.296109 13.582263 29 6 0 0.719668 9.179041 12.516702 30 6 0 1.088460 8.688653 11.278686 31 6 0 0.141673 8.795874 14.864538 32 1 0 4.952254 8.129942 0.460014 33 1 0 4.647768 5.110984 3.294412 34 1 0 1.281006 6.268634 3.235127 35 1 0 -0.185296 9.941285 1.667067 36 1 0 2.660959 8.883476 6.635186 37 1 0 1.585614 4.618595 9.986064 38 1 0 1.211499 5.378273 12.027283 39 1 0 0.551898 6.243781 14.221589 40 1 0 0.581548 10.239923 12.665823 41 1 0 1.242767 9.360568 10.447609 42 1 0 4.763424 8.531809 5.012640 43 1 0 5.075288 6.832081 5.440662 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.047226 0.000000 3 F 5.659342 5.431870 0.000000 4 O 2.787682 4.926842 4.225684 0.000000 5 H 2.760685 4.448076 4.556857 0.964561 0.000000 6 N 6.854537 5.149043 5.403034 4.153470 4.679246 7 N 6.506586 5.189748 3.424517 4.004587 4.627384 8 N 5.341905 5.296628 3.598287 2.868164 3.626225 9 N 2.595714 7.614643 4.745857 4.191340 4.214090 10 N 9.328332 14.554947 11.564739 11.689500 11.572370 11 C 7.256547 5.074434 4.620428 4.568738 5.105757 12 C 5.614803 5.259221 4.833567 3.010014 3.677965 13 C 4.289981 5.763462 2.963249 2.344325 3.189057 14 C 3.325090 4.902438 2.839298 1.409658 1.948159 15 C 4.512554 3.610743 2.359825 2.456462 2.515586 16 C 5.013773 2.341886 3.626484 2.774625 2.483609 17 C 6.301032 1.342844 4.090558 4.157398 3.814001 18 C 7.037143 2.367988 3.630247 5.046519 4.814037 19 C 6.680920 3.600317 2.371265 4.850251 4.806523 20 C 5.529393 4.075037 1.364651 3.751648 3.867892 21 C 2.809333 5.807477 2.868468 2.389997 2.671748 22 C 1.769695 6.640992 4.181844 2.858387 2.949018 23 C 1.690052 8.364499 6.601936 4.428354 4.330536 24 C 2.555302 8.505857 6.069614 4.887230 4.829497 25 C 3.984870 9.724835 7.068442 6.342534 6.261037 26 C 4.674190 10.799421 8.418851 7.288948 7.175987 27 C 6.048751 11.969300 9.429438 8.624457 8.503462 28 C 6.750449 12.172645 9.283163 9.111495 9.006349 29 C 6.299907 11.236372 8.081228 8.380440 8.302894 30 C 4.993987 9.985001 6.883295 7.000250 6.938594 31 C 8.172999 13.478375 10.524961 10.534154 10.421679 32 H 8.281905 5.310178 5.160966 5.578155 6.049694 33 H 5.085787 5.648862 5.461338 2.696952 3.362092 34 H 4.721151 2.551193 4.517277 2.425969 1.986821 35 H 8.016636 2.593563 4.534792 6.083765 5.787702 36 H 3.753036 6.102643 2.208995 3.368145 3.633175 37 H 2.421021 9.124274 7.665420 5.199531 5.056587 38 H 4.384008 10.835789 8.799804 7.132097 7.007878 39 H 6.734829 12.824416 10.452361 9.407460 9.271542 40 H 7.131416 11.590180 8.212786 9.008862 8.943955 41 H 4.942082 9.313932 5.943864 6.566398 6.536902 42 H 4.922903 6.214558 2.327438 3.293059 4.054656 43 H 3.968043 6.627510 3.891377 2.490086 3.436593 6 7 8 9 10 6 N 0.000000 7 N 2.259058 0.000000 8 N 2.184281 1.351394 0.000000 9 N 7.974418 6.879038 6.040326 0.000000 10 N 15.541795 14.286090 13.536718 7.584295 0.000000 11 C 1.357510 1.316787 2.076760 7.940126 15.440284 12 C 1.315764 2.205701 1.345666 6.810281 14.351684 13 C 3.584025 2.421747 1.437812 4.703508 12.133327 14 C 4.255164 3.338895 2.455308 3.765424 11.340038 15 C 4.238833 3.165464 2.849661 4.616958 12.004323 16 C 4.108191 3.689562 3.427783 5.548017 12.853075 17 C 4.707680 4.247414 4.376300 6.592675 13.642753 18 C 5.415632 4.435740 4.862238 6.832551 13.612998 19 C 5.459034 3.961833 4.427996 6.114283 12.849301 20 C 4.904381 3.285441 3.448839 5.019312 12.063584 21 C 5.695826 4.534770 3.753685 2.374247 9.904368 22 C 6.711127 5.799140 4.863010 1.335828 8.877641 23 C 8.500430 7.969998 6.862310 2.299885 7.750567 24 C 8.871255 7.989274 7.030797 1.340654 6.842227 25 C 10.288747 9.284820 8.388578 2.432668 5.374177 26 C 11.309804 10.462994 9.482707 3.708863 4.818763 27 C 12.620541 11.673677 10.743516 4.846348 3.499141 28 C 13.000284 11.836958 11.030980 5.046268 2.586864 29 C 12.128732 10.814385 10.111324 4.202631 3.503085 30 C 10.761163 9.499710 8.763779 2.821340 4.821474 31 C 14.401254 13.182316 12.410040 6.442507 1.158718 32 H 2.145581 2.092183 3.114969 8.855552 16.307119 33 H 2.144345 3.227579 2.127810 6.642718 14.104936 34 H 3.952382 4.091133 3.570739 5.754527 13.085400 35 H 6.226160 5.333011 5.869397 7.741127 14.257573 36 H 6.175034 4.658858 4.145578 2.549081 9.697425 37 H 9.241413 8.880264 7.717132 3.332180 7.687861 38 H 11.177323 10.536496 9.463387 4.063946 5.616823 39 H 13.433187 12.585784 11.605087 5.807128 3.477492 40 H 12.606012 11.144360 10.552080 4.838512 3.483958 41 H 10.139821 8.737325 8.109693 2.454475 5.639452 42 H 4.200672 2.486263 2.045090 4.782472 11.975733 43 H 4.004791 3.236583 2.078591 4.666566 11.941970 11 12 13 14 15 11 C 0.000000 12 C 2.084437 0.000000 13 C 3.453467 2.515640 0.000000 14 C 4.237725 3.203302 1.543477 0.000000 15 C 3.952157 3.586316 2.540896 1.563297 0.000000 16 C 4.043188 3.696031 3.549629 2.561536 1.394291 17 C 4.429578 4.636976 4.679307 3.828358 2.392036 18 C 4.796918 5.408644 5.066555 4.355362 2.792459 19 C 4.665254 5.283159 4.387390 3.831263 2.395129 20 C 4.234391 4.445843 3.129584 2.573405 1.390431 21 C 5.580306 4.613976 2.510585 1.468525 2.417335 22 C 6.775531 5.533680 3.598681 2.560042 3.594722 23 C 8.821787 7.250444 5.670164 4.725814 5.816289 24 C 8.984306 7.651588 5.716972 4.780739 5.730669 25 C 10.335760 9.075542 7.033600 6.144003 6.998180 26 C 11.465515 10.062599 8.149805 7.277709 8.207157 27 C 12.719172 11.380221 9.382336 8.532075 9.396717 28 C 12.955132 11.800449 9.640572 8.811602 9.543927 29 C 11.972262 10.977201 8.722393 7.906702 8.531828 30 C 10.635153 9.606955 7.384531 6.537288 7.205949 31 C 14.322460 13.207094 11.011207 10.203710 10.894798 32 H 1.077018 3.123505 4.436190 5.183915 4.688830 33 H 3.141129 1.076057 2.845640 3.322474 4.000132 34 H 4.243369 3.474785 3.778438 2.786213 2.171969 35 H 5.570900 6.356616 6.137604 5.433727 3.870479 36 H 5.826137 5.203384 2.912031 2.183832 2.662875 37 H 9.667258 7.985397 6.581296 5.669855 6.774188 38 H 11.459777 9.910481 8.188038 7.323568 8.346735 39 H 13.599617 12.175452 10.260481 9.418777 10.327996 40 H 12.341211 11.502251 9.172483 8.397352 8.899921 41 H 9.906454 9.041967 6.746766 5.922047 6.466736 42 H 3.735410 3.332568 1.083584 2.172291 2.846589 43 H 4.123334 2.791413 1.088527 2.146697 3.470712 16 17 18 19 20 16 C 0.000000 17 C 1.383218 0.000000 18 C 2.426819 1.395005 0.000000 19 C 2.766458 2.370251 1.372862 0.000000 20 C 2.396520 2.732306 2.382478 1.360228 0.000000 21 C 3.540177 4.676341 4.974468 4.246740 2.979643 22 C 4.472488 5.646723 6.064595 5.451387 4.267682 23 C 6.403295 7.595976 8.191597 7.743798 6.631644 24 C 6.511715 7.599865 7.964677 7.351905 6.274561 25 C 7.810367 8.809230 9.052518 8.381443 7.380348 26 C 8.931006 9.965775 10.301892 9.698650 8.690064 27 C 10.150510 11.122324 11.366770 10.721622 9.768474 28 C 10.383738 11.254357 11.328027 10.592804 9.719238 29 C 9.443208 10.249894 10.209466 9.405238 8.572138 30 C 8.122269 8.986607 9.015261 8.227532 7.326579 31 C 11.740580 12.563015 12.574767 11.821502 10.999755 32 H 4.681331 4.777191 4.971349 4.923629 4.757700 33 H 4.033241 5.127071 6.056972 5.986681 5.063040 34 H 1.079101 2.123216 3.389754 3.843801 3.391025 35 H 3.388375 2.139210 1.084526 2.167361 3.379733 36 H 3.944284 4.863322 4.851978 3.891948 2.678764 37 H 7.254630 8.451230 9.125333 8.749282 7.655095 38 H 8.975699 10.078668 10.552864 10.035183 8.985267 39 H 11.031292 12.027006 12.331336 11.727461 10.763838 40 H 9.856134 10.565029 10.384193 9.518840 8.775198 41 H 7.454306 8.250872 8.166809 7.307625 6.443739 42 H 4.061333 5.011802 5.103528 4.177752 2.932275 43 H 4.392450 5.618052 6.104440 5.448474 4.159938 21 22 23 24 25 21 C 0.000000 22 C 1.382826 0.000000 23 C 3.793035 2.425034 0.000000 24 C 3.527406 2.222022 1.393115 0.000000 25 C 4.798575 3.597958 2.544307 1.468283 0.000000 26 C 6.015039 4.722029 3.012384 2.501616 1.397126 27 C 7.207960 5.974590 4.393093 3.767488 2.414540 28 C 7.398565 6.315926 5.202677 4.255386 2.787317 29 C 6.453390 5.531619 4.953048 3.747518 2.414461 30 C 5.091461 4.150599 3.779914 2.472142 1.397675 31 C 8.775957 7.728012 6.605692 5.683514 4.215462 32 H 6.484193 7.728417 9.833359 9.944572 11.271559 33 H 4.653198 5.332317 6.744762 7.321313 8.770737 34 H 3.867009 4.577256 6.213310 6.551033 7.915370 35 H 5.998914 7.045093 9.116428 8.856024 9.880047 36 H 1.080505 2.085884 4.455175 3.865676 4.915635 37 H 4.835817 3.483720 1.076972 2.223988 2.929046 38 H 6.196756 4.835498 2.706502 2.735154 2.157721 39 H 8.141759 6.862363 5.047390 4.641311 3.394984 40 H 6.931037 6.170201 5.894851 4.613006 3.395210 41 H 4.456871 3.756224 4.048088 2.657633 2.139977 42 H 2.695353 3.896859 6.108440 5.917582 7.108330 43 H 2.832604 3.576373 5.317485 5.502834 6.822992 26 27 28 29 30 26 C 0.000000 27 C 1.382035 0.000000 28 C 2.404001 1.397495 0.000000 29 C 2.783004 2.421319 1.397700 0.000000 30 C 2.410499 2.783389 2.404165 1.381727 0.000000 31 C 3.708796 2.445703 1.428146 2.448107 3.710288 32 H 12.435376 13.669016 13.850525 12.821042 11.501510 33 H 9.645790 10.994496 11.532410 10.818026 9.445477 34 H 8.921904 10.197398 10.571095 9.743368 8.401930 35 H 11.125267 12.142581 12.049088 10.913962 9.776235 36 H 6.239668 7.306163 7.292232 6.200661 4.906404 37 H 2.878593 4.208541 5.252176 5.286933 4.299233 38 H 1.080668 2.125146 3.377189 3.863582 3.396197 39 H 2.141969 1.080049 2.149792 3.398608 3.863415 40 H 3.863159 3.398522 2.149807 1.080178 2.141855 41 H 3.384334 3.863093 3.387746 2.141900 1.079801 42 H 8.305798 9.452732 9.564153 8.548791 7.265900 43 H 7.825837 9.078083 9.441930 8.634234 7.309185 31 32 33 34 35 31 C 0.000000 32 H 15.201167 0.000000 33 H 12.951877 4.152184 0.000000 34 H 11.955260 4.964250 3.560724 0.000000 35 H 13.251118 5.579638 7.024142 4.254083 0.000000 36 H 8.606783 6.629524 5.416630 4.505783 5.822571 37 H 6.582867 10.696235 7.375462 6.956333 10.033587 38 H 4.568867 12.464615 9.388419 8.837396 11.406409 39 H 2.663615 14.570576 11.724443 11.010657 13.108433 40 H 2.667043 13.135329 11.430814 10.256627 11.029499 41 H 4.586999 10.725054 8.990062 7.847383 8.914847 42 H 10.885322 4.574227 3.829847 4.517604 6.137533 43 H 10.816954 5.148439 2.784122 4.424752 7.181985 36 37 38 39 40 36 H 0.000000 37 H 5.529373 0.000000 38 H 6.592578 2.209897 0.000000 39 H 8.304796 4.652899 2.449318 0.000000 40 H 6.521693 6.307819 4.943704 4.288407 0.000000 41 H 4.095540 4.776702 4.284276 4.943136 2.476075 42 H 2.678934 7.081431 8.471492 10.381559 8.886898 43 H 3.385866 6.143129 7.773416 9.895041 9.165699 41 42 43 41 H 0.000000 42 H 6.528458 0.000000 43 H 6.793451 1.780319 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3366381 0.0584630 0.0557306 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.4820155567 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.4467695776 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-47478.chk" B after Tr= 0.000004 -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= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 926. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 1691 217. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 926. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 1929 1813. Error on total polarization charges = 0.00602 SCF Done: E(RPW6B95D3) = -1756.79213802 A.U. after 4 cycles NFock= 4 Conv=0.65D-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 -0.000000553 -0.000000060 -0.000000245 2 9 -0.000001007 0.000001107 0.000000373 3 9 0.000000455 -0.000000161 0.000000004 4 8 -0.000000880 -0.000000063 -0.000000216 5 1 -0.000000897 0.000000215 -0.000000078 6 7 -0.000001346 -0.000000490 -0.000000551 7 7 -0.000000526 -0.000000564 -0.000000393 8 7 -0.000000699 -0.000000558 -0.000000470 9 7 0.000000391 -0.000000006 -0.000000072 10 7 0.000002018 0.000000130 0.000000495 11 6 -0.000000928 -0.000000465 -0.000000423 12 6 -0.000001171 -0.000000510 -0.000000526 13 6 -0.000000394 -0.000000577 -0.000000385 14 6 -0.000000336 -0.000000124 -0.000000137 15 6 -0.000000341 0.000000252 0.000000043 16 6 -0.000000675 0.000000515 0.000000160 17 6 -0.000000599 0.000000794 0.000000304 18 6 -0.000000141 0.000000924 0.000000436 19 6 0.000000196 0.000000384 0.000000335 20 6 0.000000056 0.000000222 0.000000085 21 6 -0.000000007 -0.000000114 -0.000000098 22 6 -0.000000032 -0.000000054 -0.000000045 23 6 -0.000000243 -0.000000094 -0.000000073 24 6 0.000000225 -0.000000008 0.000000083 25 6 0.000000608 0.000000036 0.000000156 26 6 0.000000510 -0.000000021 0.000000147 27 6 0.000000865 0.000000081 0.000000230 28 6 0.000001345 0.000000073 0.000000321 29 6 0.000001443 0.000000051 0.000000391 30 6 0.000001081 0.000000078 0.000000273 31 6 0.000001743 0.000000077 0.000000373 32 1 -0.000000920 -0.000000451 -0.000000433 33 1 -0.000001393 -0.000000541 -0.000000587 34 1 -0.000001039 0.000000534 0.000000065 35 1 -0.000000159 0.000001094 0.000000563 36 1 0.000000367 -0.000000172 0.000000005 37 1 -0.000000446 -0.000000087 -0.000000061 38 1 0.000000165 -0.000000077 0.000000000 39 1 0.000000803 0.000000015 0.000000172 40 1 0.000001808 0.000000098 0.000000440 41 1 0.000001157 0.000000051 0.000000267 42 1 -0.000000021 -0.000000716 -0.000000376 43 1 -0.000000484 -0.000000817 -0.000000552 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002018 RMS 0.000000594 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 0.000000025 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 Trust test= 0.00D+00 RLast= 2.28D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 0 0 1 1 0 -1 1 0 Eigenvalues --- 0.00092 0.00354 0.00552 0.00671 0.01092 Eigenvalues --- 0.01194 0.01460 0.01522 0.01618 0.01836 Eigenvalues --- 0.01845 0.01882 0.01975 0.02090 0.02120 Eigenvalues --- 0.02123 0.02145 0.02182 0.02188 0.02219 Eigenvalues --- 0.02227 0.02234 0.02254 0.02260 0.02284 Eigenvalues --- 0.02307 0.02371 0.02429 0.02507 0.02527 Eigenvalues --- 0.02592 0.03449 0.04329 0.05282 0.05448 Eigenvalues --- 0.05610 0.06236 0.06381 0.07209 0.07489 Eigenvalues --- 0.08116 0.08146 0.09304 0.12728 0.13099 Eigenvalues --- 0.15449 0.15722 0.15850 0.15912 0.15983 Eigenvalues --- 0.16001 0.16005 0.16011 0.16042 0.16124 Eigenvalues --- 0.16219 0.16596 0.19855 0.21605 0.22059 Eigenvalues --- 0.22845 0.23062 0.23311 0.23482 0.23667 Eigenvalues --- 0.23926 0.24307 0.24787 0.24915 0.24936 Eigenvalues --- 0.25160 0.25795 0.25870 0.26253 0.26497 Eigenvalues --- 0.27595 0.31239 0.32841 0.34215 0.34703 Eigenvalues --- 0.34929 0.35419 0.35515 0.35802 0.35863 Eigenvalues --- 0.35884 0.35944 0.35979 0.36078 0.36271 Eigenvalues --- 0.36445 0.36542 0.37108 0.38663 0.39974 Eigenvalues --- 0.40576 0.41162 0.41768 0.42318 0.43010 Eigenvalues --- 0.43793 0.44796 0.45054 0.46118 0.46276 Eigenvalues --- 0.46815 0.47258 0.47434 0.47604 0.49516 Eigenvalues --- 0.49821 0.51404 0.52333 0.52713 0.53671 Eigenvalues --- 0.53965 0.54471 0.54647 0.56130 0.57058 Eigenvalues --- 0.60967 0.67452 1.28701 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 77 76 75 74 73 72 71 70 69 68 RFO step: Lambda=-7.58401264D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.21606669D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001525 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34424 -0.00000 0.00000 -0.00000 -0.00000 3.34424 R2 3.19374 0.00000 0.00000 0.00000 0.00000 3.19374 R3 2.53761 0.00000 0.00000 -0.00000 -0.00000 2.53761 R4 2.57882 -0.00000 0.00000 -0.00000 -0.00000 2.57882 R5 1.82276 -0.00000 0.00000 -0.00000 -0.00000 1.82276 R6 2.66387 -0.00000 0.00000 -0.00000 -0.00000 2.66387 R7 2.56532 0.00000 0.00000 0.00000 0.00000 2.56532 R8 2.48643 -0.00000 0.00000 0.00000 0.00000 2.48643 R9 2.55376 -0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48837 -0.00000 0.00000 -0.00000 -0.00000 2.48837 R11 2.54294 -0.00000 0.00000 -0.00000 -0.00000 2.54294 R12 2.71707 -0.00000 0.00000 0.00000 0.00000 2.71707 R13 2.52435 -0.00000 0.00000 -0.00000 -0.00000 2.52435 R14 2.53347 0.00000 0.00000 0.00000 0.00000 2.53347 R15 2.18966 -0.00000 0.00000 -0.00000 -0.00000 2.18966 R16 2.03527 -0.00000 0.00000 -0.00000 -0.00000 2.03527 R17 2.03345 -0.00000 0.00000 0.00000 0.00000 2.03345 R18 2.91675 -0.00000 0.00000 -0.00000 -0.00000 2.91675 R19 2.04768 -0.00000 0.00000 -0.00000 -0.00000 2.04768 R20 2.05702 -0.00000 0.00000 -0.00000 -0.00000 2.05702 R21 2.95420 -0.00000 0.00000 0.00000 0.00000 2.95420 R22 2.77511 -0.00000 0.00000 -0.00000 -0.00000 2.77511 R23 2.63483 -0.00000 0.00000 0.00000 0.00000 2.63483 R24 2.62753 -0.00000 0.00000 0.00000 0.00000 2.62753 R25 2.61390 -0.00000 0.00000 -0.00000 -0.00000 2.61390 R26 2.03921 -0.00000 0.00000 0.00000 0.00000 2.03921 R27 2.63618 0.00000 0.00000 0.00000 0.00000 2.63618 R28 2.59433 -0.00000 0.00000 -0.00000 -0.00000 2.59433 R29 2.04946 0.00000 0.00000 0.00000 0.00000 2.04946 R30 2.57046 -0.00000 0.00000 -0.00000 -0.00000 2.57046 R31 2.61316 -0.00000 0.00000 0.00000 0.00000 2.61316 R32 2.04186 -0.00000 0.00000 0.00000 0.00000 2.04186 R33 2.63261 0.00000 0.00000 0.00000 0.00000 2.63261 R34 2.03518 0.00000 0.00000 0.00000 0.00000 2.03518 R35 2.77465 0.00000 0.00000 0.00000 0.00000 2.77465 R36 2.64018 0.00000 0.00000 0.00000 0.00000 2.64018 R37 2.64122 0.00000 0.00000 0.00000 0.00000 2.64122 R38 2.61167 0.00000 0.00000 0.00000 0.00000 2.61167 R39 2.04217 0.00000 0.00000 0.00000 0.00000 2.04217 R40 2.64088 -0.00000 0.00000 -0.00000 -0.00000 2.64088 R41 2.04100 -0.00000 0.00000 -0.00000 -0.00000 2.04100 R42 2.64127 -0.00000 0.00000 -0.00000 -0.00000 2.64127 R43 2.69881 -0.00000 0.00000 -0.00000 -0.00000 2.69881 R44 2.61109 -0.00000 0.00000 -0.00000 -0.00000 2.61109 R45 2.04124 -0.00000 0.00000 -0.00000 -0.00000 2.04124 R46 2.04053 0.00000 0.00000 0.00000 0.00000 2.04053 A1 1.55286 0.00000 0.00000 0.00000 0.00000 1.55286 A2 1.89948 0.00000 0.00000 0.00000 0.00000 1.89948 A3 1.78828 -0.00000 0.00000 -0.00000 -0.00000 1.78828 A4 1.78391 -0.00000 0.00000 -0.00000 -0.00000 1.78391 A5 1.91521 0.00000 0.00000 0.00000 0.00000 1.91521 A6 2.10281 -0.00000 0.00000 0.00000 0.00000 2.10281 A7 2.25650 0.00000 0.00000 -0.00000 -0.00000 2.25650 A8 1.95894 0.00000 0.00000 0.00000 0.00000 1.95894 A9 2.01197 0.00000 0.00000 0.00000 0.00000 2.01197 A10 2.15007 -0.00000 0.00000 -0.00000 -0.00000 2.15007 A11 2.12112 -0.00000 0.00000 0.00000 0.00000 2.12112 A12 1.92524 0.00000 0.00000 0.00000 0.00000 1.92524 A13 2.21875 -0.00000 0.00000 0.00000 0.00000 2.21875 A14 2.13919 -0.00000 0.00000 -0.00000 -0.00000 2.13919 A15 1.93450 -0.00000 0.00000 -0.00000 -0.00000 1.93450 A16 1.87756 0.00000 0.00000 0.00000 0.00000 1.87756 A17 1.91910 0.00000 0.00000 -0.00000 -0.00000 1.91910 A18 1.92570 0.00000 0.00000 0.00000 0.00000 1.92570 A19 1.88581 0.00000 0.00000 0.00000 0.00000 1.88581 A20 1.92151 -0.00000 0.00000 -0.00000 -0.00000 1.92151 A21 1.83263 0.00000 0.00000 0.00000 0.00000 1.83263 A22 1.94308 -0.00000 0.00000 -0.00000 -0.00000 1.94308 A23 1.95931 -0.00000 0.00000 0.00000 0.00000 1.95931 A24 1.91532 0.00000 0.00000 0.00000 0.00000 1.91532 A25 1.97051 0.00000 0.00000 0.00000 0.00000 1.97051 A26 1.84495 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 2.01020 A46 1.96628 0.00000 0.00000 0.00000 0.00000 1.96628 A47 2.19193 -0.00000 0.00000 -0.00000 -0.00000 2.19193 A48 2.12377 0.00000 0.00000 0.00000 0.00000 2.12377 A49 1.94758 -0.00000 0.00000 -0.00000 -0.00000 1.94758 A50 2.10236 0.00000 0.00000 -0.00000 -0.00000 2.10236 A51 2.23321 0.00000 0.00000 0.00000 0.00000 2.23321 A52 1.99908 -0.00000 0.00000 -0.00000 -0.00000 1.99908 A53 2.09328 0.00000 0.00000 -0.00000 -0.00000 2.09328 A54 2.19076 0.00000 0.00000 0.00000 0.00000 2.19076 A55 2.12246 0.00000 0.00000 -0.00000 -0.00000 2.12246 A56 2.08037 -0.00000 0.00000 0.00000 0.00000 2.08037 A57 2.08036 -0.00000 0.00000 -0.00000 -0.00000 2.08036 A58 2.10554 -0.00000 0.00000 -0.00000 -0.00000 2.10554 A59 2.10442 0.00000 0.00000 0.00000 0.00000 2.10442 A60 2.07321 0.00000 0.00000 -0.00000 -0.00000 2.07321 A61 2.08986 0.00000 0.00000 0.00000 0.00000 2.08986 A62 2.10170 -0.00000 0.00000 -0.00000 -0.00000 2.10170 A63 2.09162 0.00000 0.00000 0.00000 0.00000 2.09162 A64 2.09527 0.00000 0.00000 0.00000 0.00000 2.09527 A65 2.09238 -0.00000 0.00000 -0.00000 -0.00000 2.09238 A66 2.09554 -0.00000 0.00000 -0.00000 -0.00000 2.09554 A67 2.09022 0.00000 0.00000 0.00000 0.00000 2.09022 A68 2.09117 -0.00000 0.00000 0.00000 0.00000 2.09117 A69 2.10179 -0.00000 0.00000 -0.00000 -0.00000 2.10179 A70 2.10512 -0.00000 0.00000 -0.00000 -0.00000 2.10512 A71 2.07568 -0.00000 0.00000 -0.00000 -0.00000 2.07568 A72 2.10239 0.00000 0.00000 0.00000 0.00000 2.10239 A73 3.14039 0.00000 0.00000 0.00000 0.00000 3.14039 A74 3.14133 -0.00000 0.00000 -0.00000 -0.00000 3.14133 D1 -0.00331 0.00000 0.00000 0.00000 0.00000 -0.00331 D2 3.08612 0.00000 0.00000 0.00000 0.00000 3.08612 D3 -0.00231 0.00000 0.00000 -0.00000 -0.00000 -0.00231 D4 3.13036 -0.00000 0.00000 -0.00000 -0.00000 3.13036 D5 -2.86312 0.00000 0.00000 0.00000 0.00000 -2.86311 D6 -0.79163 0.00000 0.00000 0.00000 0.00000 -0.79163 D7 1.27285 -0.00000 0.00000 0.00000 0.00000 1.27285 D8 0.00408 -0.00000 0.00000 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0.00000 0.00000 0.00000 -3.10264 D64 0.10828 0.00000 0.00000 0.00000 0.00000 0.10829 D65 0.10687 0.00000 0.00000 0.00000 0.00000 0.10687 D66 -2.96539 0.00000 0.00000 0.00000 0.00000 -2.96538 D67 -0.04617 -0.00000 0.00000 -0.00000 -0.00000 -0.04617 D68 3.02264 -0.00000 0.00000 -0.00000 -0.00000 3.02264 D69 3.03001 -0.00000 0.00000 -0.00000 -0.00000 3.03001 D70 -0.05150 0.00000 0.00000 -0.00000 -0.00000 -0.05150 D71 0.09394 0.00000 0.00000 0.00000 0.00000 0.09394 D72 -3.10423 0.00000 0.00000 0.00001 0.00001 -3.10423 D73 -3.07043 -0.00000 0.00000 0.00000 0.00000 -3.07043 D74 0.01459 0.00000 0.00000 0.00000 0.00000 0.01459 D75 0.00763 -0.00000 0.00000 -0.00000 -0.00000 0.00763 D76 3.13737 -0.00000 0.00000 -0.00000 -0.00000 3.13737 D77 -3.12421 0.00000 0.00000 -0.00000 -0.00000 -3.12421 D78 0.00554 -0.00000 0.00000 -0.00000 -0.00000 0.00554 D79 -3.06103 -0.00000 0.00000 -0.00001 -0.00001 -3.06103 D80 0.08041 -0.00000 0.00000 -0.00001 -0.00001 0.08041 D81 0.09300 -0.00000 0.00000 -0.00001 -0.00001 0.09299 D82 -3.04875 0.00000 0.00000 -0.00000 -0.00000 -3.04875 D83 -3.13844 0.00000 0.00000 0.00000 0.00000 -3.13844 D84 0.01038 0.00000 0.00000 0.00000 0.00000 0.01038 D85 0.00331 0.00000 0.00000 -0.00000 -0.00000 0.00331 D86 -3.13106 -0.00000 0.00000 -0.00000 -0.00000 -3.13106 D87 3.13867 -0.00000 0.00000 -0.00000 -0.00000 3.13867 D88 -0.00176 -0.00000 0.00000 -0.00000 -0.00000 -0.00176 D89 -0.00307 -0.00000 0.00000 0.00000 0.00000 -0.00307 D90 3.13968 0.00000 0.00000 0.00000 0.00000 3.13968 D91 -0.00119 -0.00000 0.00000 0.00000 0.00000 -0.00119 D92 -3.14033 -0.00000 0.00000 -0.00000 -0.00000 -3.14033 D93 3.13330 0.00000 0.00000 0.00000 0.00000 3.13330 D94 -0.00583 0.00000 0.00000 0.00000 0.00000 -0.00583 D95 -0.00119 -0.00000 0.00000 -0.00000 -0.00000 -0.00119 D96 3.14154 -0.00000 0.00000 -0.00000 -0.00000 3.14154 D97 3.13796 0.00000 0.00000 0.00000 0.00000 3.13796 D98 -0.00250 -0.00000 0.00000 -0.00000 -0.00000 -0.00250 D99 0.00142 0.00000 0.00000 0.00000 0.00000 0.00142 D100 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14100 D101 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D102 -0.00054 0.00000 0.00000 0.00000 0.00000 -0.00054 D103 0.00073 -0.00000 0.00000 -0.00000 -0.00000 0.00073 D104 3.14114 -0.00000 0.00000 -0.00000 -0.00000 3.14114 D105 -3.14003 0.00000 0.00000 0.00000 0.00000 -3.14003 D106 0.00038 -0.00000 0.00000 -0.00000 -0.00000 0.00038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000062 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-1.998642D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230415 5.330082 7.763595 2 9 0 -0.203591 7.355449 1.467832 3 9 0 3.054958 10.102376 4.835540 4 8 0 2.795743 5.892479 5.092400 5 1 0 1.848582 5.713664 5.056490 6 7 0 4.825365 6.250005 1.486276 7 7 0 4.794782 8.246437 2.543000 8 7 0 4.713263 7.233233 3.433525 9 7 0 1.924313 7.702738 8.770838 10 7 0 -0.168188 9.200035 15.905336 11 6 0 4.864253 7.603932 1.395704 12 6 0 4.719662 6.055145 2.783230 13 6 0 4.478093 7.503258 4.826036 14 6 0 2.992699 7.285277 5.184378 15 6 0 2.086301 8.055942 4.170269 16 6 0 1.291246 7.347102 3.270558 17 6 0 0.557311 8.048047 2.330714 18 6 0 0.529606 9.442657 2.312434 19 6 0 1.357732 10.111263 3.179569 20 6 0 2.141015 9.441475 4.067302 21 6 0 2.641623 7.810408 6.510103 22 6 0 2.259322 7.094467 7.629692 23 6 0 1.765541 5.490817 9.380485 24 6 0 1.654980 6.829082 9.751418 25 6 0 1.266451 7.316554 11.080806 26 6 0 1.070494 6.442321 12.152850 27 6 0 0.701268 6.922710 13.394993 28 6 0 0.523245 8.296112 13.582255 29 6 0 0.719672 9.179044 12.516698 30 6 0 1.088469 8.688656 11.278684 31 6 0 0.141655 8.795878 14.864529 32 1 0 4.952236 8.129949 0.460005 33 1 0 4.647774 5.110986 3.294400 34 1 0 1.281002 6.268630 3.235144 35 1 0 -0.185316 9.941282 1.667100 36 1 0 2.660982 8.883474 6.635188 37 1 0 1.585610 4.618595 9.986061 38 1 0 1.211476 5.378273 12.027276 39 1 0 0.551866 6.243783 14.221578 40 1 0 0.581559 10.239927 12.665819 41 1 0 1.242788 9.360571 10.447608 42 1 0 4.763437 8.531808 5.012633 43 1 0 5.075305 6.832080 5.440649 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.047207 0.000000 3 F 5.659343 5.431869 0.000000 4 O 2.787682 4.926843 4.225683 0.000000 5 H 2.760680 4.448071 4.556858 0.964561 0.000000 6 N 6.854543 5.149053 5.403024 4.153471 4.679244 7 N 6.506591 5.189758 3.424506 4.004587 4.627382 8 N 5.341912 5.296636 3.598278 2.868165 3.626224 9 N 2.595714 7.614623 4.745860 4.191340 4.214088 10 N 9.328332 14.554905 11.564742 11.689500 11.572365 11 C 7.256551 5.074445 4.620416 4.568738 5.105755 12 C 5.614811 5.259229 4.833559 3.010015 3.677964 13 C 4.289988 5.763466 2.963244 2.344325 3.189057 14 C 3.325090 4.902439 2.839298 1.409658 1.948160 15 C 4.512546 3.610743 2.359824 2.456462 2.515584 16 C 5.013760 2.341886 3.626484 2.774625 2.483605 17 C 6.301016 1.342844 4.090557 4.157398 3.813997 18 C 7.037129 2.367988 3.630247 5.046518 4.814034 19 C 6.680910 3.600317 2.371265 4.850251 4.806521 20 C 5.529388 4.075037 1.364650 3.751648 3.867892 21 C 2.809333 5.807471 2.868470 2.389997 2.671749 22 C 1.769695 6.640977 4.181846 2.858387 2.949017 23 C 1.690052 8.364473 6.601938 4.428354 4.330530 24 C 2.555302 8.505830 6.069617 4.887230 4.829492 25 C 3.984870 9.724804 7.068444 6.342534 6.261032 26 C 4.674190 10.799384 8.418855 7.288948 7.175981 27 C 6.048751 11.969261 9.429441 8.624457 8.503456 28 C 6.750449 12.172608 9.283166 9.111495 9.006344 29 C 6.299908 11.236340 8.081230 8.380440 8.302891 30 C 4.993987 9.984972 6.883297 7.000250 6.938591 31 C 8.172999 13.478335 10.524965 10.534154 10.421673 32 H 8.281908 5.310190 5.160954 5.578155 6.049692 33 H 5.085797 5.648868 5.461332 2.696952 3.362091 34 H 4.721137 2.551192 4.517277 2.425970 1.986816 35 H 8.016618 2.593563 4.534792 6.083765 5.787699 36 H 3.753036 6.102639 2.208998 3.368145 3.633177 37 H 2.421021 9.124245 7.665422 5.199531 5.056581 38 H 4.384009 10.835750 8.799808 7.132097 7.007871 39 H 6.734829 12.824374 10.452364 9.407460 9.271535 40 H 7.131416 11.590150 8.212788 9.008862 8.943953 41 H 4.942082 9.313909 5.943866 6.566398 6.536901 42 H 4.922910 6.214564 2.327434 3.293059 4.054656 43 H 3.968056 6.627513 3.891374 2.490086 3.436593 6 7 8 9 10 6 N 0.000000 7 N 2.259058 0.000000 8 N 2.184281 1.351394 0.000000 9 N 7.974420 6.879038 6.040329 0.000000 10 N 15.541800 14.286093 13.536726 7.584295 0.000000 11 C 1.357510 1.316787 2.076760 7.940127 15.440286 12 C 1.315764 2.205701 1.345665 6.810285 14.351693 13 C 3.584025 2.421748 1.437812 4.703514 12.133338 14 C 4.255163 3.338894 2.455307 3.765424 11.340038 15 C 4.238832 3.165464 2.849662 4.616950 12.004311 16 C 4.108197 3.689568 3.427788 5.548002 12.853051 17 C 4.707686 4.247421 4.376306 6.592657 13.642720 18 C 5.415635 4.435744 4.862241 6.832533 13.612963 19 C 5.459032 3.961832 4.427996 6.114270 12.849277 20 C 4.904376 3.285436 3.448836 5.019304 12.063572 21 C 5.695825 4.534768 3.753685 2.374247 9.904369 22 C 6.711129 5.799141 4.863013 1.335828 8.877641 23 C 8.500437 7.970003 6.862318 2.299885 7.750567 24 C 8.871260 7.989277 7.030804 1.340654 6.842227 25 C 10.288751 9.284824 8.388585 2.432669 5.374177 26 C 11.309812 10.463001 9.482718 3.708863 4.818763 27 C 12.620548 11.673683 10.743527 4.846349 3.499141 28 C 13.000288 11.836962 11.030987 5.046268 2.586864 29 C 12.128734 10.814386 10.111329 4.202631 3.503085 30 C 10.761164 9.499710 8.763783 2.821340 4.821474 31 C 14.401259 13.182320 12.410048 6.442507 1.158718 32 H 2.145581 2.092183 3.114969 8.855550 16.307118 33 H 2.144345 3.227579 2.127810 6.642724 14.104947 34 H 3.952391 4.091141 3.570747 5.754513 13.085376 35 H 6.226166 5.333018 5.869401 7.741105 14.257528 36 H 6.175031 4.658854 4.145576 2.549082 9.697426 37 H 9.241421 8.880270 7.717141 3.332180 7.687862 38 H 11.177333 10.536505 9.463400 4.063947 5.616822 39 H 13.433196 12.585792 11.605099 5.807128 3.477492 40 H 12.606012 11.144358 10.552082 4.838512 3.483958 41 H 10.139820 8.737322 8.109693 2.454475 5.639452 42 H 4.200672 2.486263 2.045090 4.782477 11.975744 43 H 4.004790 3.236583 2.078591 4.666578 11.941989 11 12 13 14 15 11 C 0.000000 12 C 2.084437 0.000000 13 C 3.453467 2.515639 0.000000 14 C 4.237724 3.203301 1.543476 0.000000 15 C 3.952156 3.586315 2.540896 1.563297 0.000000 16 C 4.043194 3.696036 3.549632 2.561537 1.394291 17 C 4.429585 4.636981 4.679311 3.828358 2.392036 18 C 4.796922 5.408647 5.066558 4.355362 2.792459 19 C 4.665252 5.283158 4.387390 3.831263 2.395129 20 C 4.234386 4.445840 3.129583 2.573405 1.390431 21 C 5.580304 4.613976 2.510586 1.468524 2.417331 22 C 6.775532 5.533684 3.598686 2.560042 3.594716 23 C 8.821791 7.250453 5.670173 4.725814 5.816279 24 C 8.984308 7.651595 5.716981 4.780739 5.730659 25 C 10.335762 9.075549 7.033609 6.144004 6.998169 26 C 11.465520 10.062610 8.149818 7.277709 8.207146 27 C 12.719176 11.380231 9.382349 8.532075 9.396705 28 C 12.955134 11.800457 9.640582 8.811602 9.543915 29 C 11.972261 10.977206 8.722400 7.906701 8.531817 30 C 10.635152 9.606960 7.384537 6.537288 7.205939 31 C 14.322462 13.207102 11.011217 10.203709 10.894785 32 H 1.077018 3.123504 4.436190 5.183913 4.688829 33 H 3.141129 1.076057 2.845640 3.322473 4.000132 34 H 4.243378 3.474793 3.778443 2.786214 2.171969 35 H 5.570907 6.356620 6.137607 5.433727 3.870479 36 H 5.826133 5.203382 2.912030 2.183831 2.662873 37 H 9.667263 7.985407 6.581307 5.669855 6.774178 38 H 11.459784 9.910494 8.188052 7.323569 8.346723 39 H 13.599623 12.175464 10.260495 9.418778 10.327983 40 H 12.341209 11.502255 9.172488 8.397352 8.899911 41 H 9.906451 9.041968 6.746769 5.922046 6.466727 42 H 3.735411 3.332568 1.083584 2.172291 2.846591 43 H 4.123334 2.791412 1.088527 2.146697 3.470712 16 17 18 19 20 16 C 0.000000 17 C 1.383217 0.000000 18 C 2.426819 1.395005 0.000000 19 C 2.766458 2.370251 1.372861 0.000000 20 C 2.396520 2.732306 2.382478 1.360228 0.000000 21 C 3.540172 4.676336 4.974462 4.246736 2.979641 22 C 4.472477 5.646709 6.064581 5.451378 4.267677 23 C 6.403277 7.595954 8.191576 7.743784 6.631636 24 C 6.511697 7.599842 7.964655 7.351889 6.274552 25 C 7.810347 8.809204 9.052492 8.381425 7.380339 26 C 8.930984 9.965745 10.301862 9.698630 8.690054 27 C 10.150486 11.122292 11.366737 10.721600 9.768463 28 C 10.383715 11.254327 11.327995 10.592782 9.719227 29 C 9.443189 10.249867 10.209438 9.405218 8.572128 30 C 8.122251 8.986583 9.015236 8.227514 7.326570 31 C 11.740557 12.562983 12.574733 11.821479 10.999743 32 H 4.681336 4.777198 4.971353 4.923626 4.757694 33 H 4.033244 5.127075 6.056974 5.986680 5.063037 34 H 1.079101 2.123215 3.389754 3.843801 3.391026 35 H 3.388375 2.139210 1.084526 2.167361 3.379733 36 H 3.944281 4.863318 4.851974 3.891945 2.678763 37 H 7.254611 8.451206 9.125310 8.749267 7.655087 38 H 8.975676 10.078637 10.552834 10.035163 8.985257 39 H 11.031267 12.026972 12.331302 11.727438 10.763827 40 H 9.856116 10.565005 10.384167 9.518821 8.775188 41 H 7.454291 8.250853 8.166788 7.307609 6.443731 42 H 4.061338 5.011807 5.103532 4.177754 2.932276 43 H 4.392453 5.618054 6.104442 5.448474 4.159937 21 22 23 24 25 21 C 0.000000 22 C 1.382826 0.000000 23 C 3.793036 2.425034 0.000000 24 C 3.527406 2.222022 1.393115 0.000000 25 C 4.798575 3.597958 2.544307 1.468283 0.000000 26 C 6.015040 4.722030 3.012384 2.501616 1.397126 27 C 7.207961 5.974590 4.393093 3.767488 2.414540 28 C 7.398566 6.315926 5.202677 4.255386 2.787317 29 C 6.453390 5.531619 4.953048 3.747518 2.414461 30 C 5.091461 4.150599 3.779915 2.472142 1.397675 31 C 8.775957 7.728012 6.605692 5.683514 4.215462 32 H 6.484190 7.728417 9.833362 9.944572 11.271559 33 H 4.653199 5.332322 6.744773 7.321322 8.770747 34 H 3.867005 4.577245 6.213292 6.551015 7.915351 35 H 5.998907 7.045077 9.116402 8.855997 9.880015 36 H 1.080505 2.085884 4.455176 3.865677 4.915636 37 H 4.835817 3.483720 1.076972 2.223988 2.929046 38 H 6.196757 4.835498 2.706502 2.735154 2.157721 39 H 8.141760 6.862364 5.047390 4.641311 3.394984 40 H 6.931037 6.170201 5.894851 4.613006 3.395210 41 H 4.456871 3.756224 4.048088 2.657634 2.139978 42 H 2.695353 3.896863 6.108448 5.917590 7.108339 43 H 2.832607 3.576383 5.317502 5.502850 6.823009 26 27 28 29 30 26 C 0.000000 27 C 1.382035 0.000000 28 C 2.404001 1.397495 0.000000 29 C 2.783004 2.421319 1.397700 0.000000 30 C 2.410499 2.783389 2.404165 1.381727 0.000000 31 C 3.708796 2.445702 1.428146 2.448107 3.710288 32 H 12.435379 13.669019 13.850525 12.821039 11.501507 33 H 9.645803 10.994509 11.532421 10.818034 9.445483 34 H 8.921882 10.197375 10.571073 9.743349 8.401912 35 H 11.125230 12.142540 12.049048 10.913926 9.776203 36 H 6.239669 7.306164 7.292233 6.200662 4.906405 37 H 2.878593 4.208541 5.252177 5.286933 4.299234 38 H 1.080668 2.125146 3.377189 3.863582 3.396197 39 H 2.141969 1.080049 2.149792 3.398608 3.863415 40 H 3.863159 3.398522 2.149807 1.080178 2.141855 41 H 3.384334 3.863093 3.387746 2.141900 1.079801 42 H 8.305811 9.452745 9.564163 8.548798 7.265906 43 H 7.825859 9.078105 9.441948 8.634248 7.309199 31 32 33 34 35 31 C 0.000000 32 H 15.201166 0.000000 33 H 12.951888 4.152184 0.000000 34 H 11.955237 4.964259 3.560731 0.000000 35 H 13.251075 5.579646 7.024145 4.254082 0.000000 36 H 8.606784 6.629520 5.416629 4.505780 5.822566 37 H 6.582867 10.696239 7.375475 6.956313 10.033558 38 H 4.568867 12.464620 9.388434 8.837373 11.406372 39 H 2.663615 14.570580 11.724458 11.010631 13.108389 40 H 2.667043 13.135324 11.430819 10.256610 11.029465 41 H 4.586999 10.725048 8.990066 7.847369 8.914821 42 H 10.885332 4.574227 3.829846 4.517609 6.137537 43 H 10.816973 5.148439 2.784121 4.424756 7.181987 36 37 38 39 40 36 H 0.000000 37 H 5.529373 0.000000 38 H 6.592580 2.209897 0.000000 39 H 8.304797 4.652899 2.449318 0.000000 40 H 6.521693 6.307820 4.943704 4.288407 0.000000 41 H 4.095540 4.776702 4.284276 4.943136 2.476075 42 H 2.678931 7.081441 8.471507 10.381574 8.886903 43 H 3.385867 6.143147 7.773440 9.895065 9.165711 41 42 43 41 H 0.000000 42 H 6.528459 0.000000 43 H 6.793460 1.780319 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3366375 0.0584631 0.0557307 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.4824552866 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.4472093065 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-47478.chk" B after Tr= 0.000012 -0.000007 0.000005 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 4.44D-15 for 3021. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 3198 1106. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 3021. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 2878 2692. Error on total polarization charges = 0.00602 SCF Done: E(RPW6B95D3) = -1756.79213802 A.U. after 5 cycles NFock= 5 Conv=0.19D-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 -0.000000564 -0.000000078 -0.000000143 2 9 -0.000000997 0.000001112 0.000000372 3 9 0.000000459 -0.000000115 0.000000042 4 8 -0.000000819 -0.000000091 -0.000000235 5 1 -0.000000893 0.000000238 -0.000000065 6 7 -0.000001316 -0.000000464 -0.000000529 7 7 -0.000000529 -0.000000539 -0.000000409 8 7 -0.000000680 -0.000000564 -0.000000443 9 7 0.000000332 -0.000000079 0.000000126 10 7 0.000002027 0.000000132 0.000000513 11 6 -0.000000931 -0.000000489 -0.000000474 12 6 -0.000001201 -0.000000546 -0.000000542 13 6 -0.000000357 -0.000000611 -0.000000387 14 6 -0.000000440 -0.000000135 -0.000000177 15 6 -0.000000292 0.000000188 0.000000048 16 6 -0.000000700 0.000000509 0.000000121 17 6 -0.000000624 0.000000845 0.000000310 18 6 -0.000000217 0.000000801 0.000000367 19 6 0.000000189 0.000000531 0.000000326 20 6 0.000000092 0.000000204 0.000000116 21 6 0.000000007 -0.000000127 -0.000000015 22 6 -0.000000047 -0.000000089 -0.000000100 23 6 -0.000000270 -0.000000038 -0.000000050 24 6 0.000000234 -0.000000007 0.000000001 25 6 0.000000618 -0.000000018 0.000000132 26 6 0.000000516 -0.000000006 0.000000094 27 6 0.000000881 0.000000005 0.000000188 28 6 0.000001343 0.000000072 0.000000338 29 6 0.000001451 0.000000080 0.000000340 30 6 0.000001089 0.000000036 0.000000246 31 6 0.000001720 0.000000104 0.000000418 32 1 -0.000000907 -0.000000446 -0.000000431 33 1 -0.000001392 -0.000000541 -0.000000588 34 1 -0.000001033 0.000000540 0.000000049 35 1 -0.000000129 0.000001100 0.000000544 36 1 0.000000367 -0.000000141 0.000000005 37 1 -0.000000404 0.000000001 -0.000000112 38 1 0.000000162 -0.000000030 0.000000010 39 1 0.000000803 0.000000017 0.000000182 40 1 0.000001816 0.000000115 0.000000450 41 1 0.000001164 0.000000048 0.000000278 42 1 -0.000000028 -0.000000701 -0.000000376 43 1 -0.000000496 -0.000000824 -0.000000537 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002027 RMS 0.000000593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000059 RMS 0.000000017 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= -7.73D-12 DEPred=-2.00D-12 R= 3.87D+00 Trust test= 3.87D+00 RLast= 2.90D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 0 0 1 1 0 -1 1 0 Eigenvalues --- 0.00090 0.00348 0.00551 0.00663 0.01097 Eigenvalues --- 0.01196 0.01465 0.01524 0.01614 0.01840 Eigenvalues --- 0.01856 0.01882 0.01974 0.02090 0.02121 Eigenvalues --- 0.02123 0.02143 0.02182 0.02188 0.02218 Eigenvalues --- 0.02227 0.02233 0.02254 0.02259 0.02279 Eigenvalues --- 0.02307 0.02369 0.02429 0.02508 0.02527 Eigenvalues --- 0.02592 0.03445 0.04327 0.05304 0.05451 Eigenvalues --- 0.05610 0.06227 0.06379 0.07216 0.07486 Eigenvalues --- 0.08118 0.08145 0.09308 0.12727 0.13103 Eigenvalues --- 0.15454 0.15735 0.15849 0.15913 0.15983 Eigenvalues --- 0.16001 0.16005 0.16011 0.16040 0.16123 Eigenvalues --- 0.16224 0.16613 0.19857 0.21690 0.22058 Eigenvalues --- 0.22851 0.23062 0.23316 0.23475 0.23667 Eigenvalues --- 0.23929 0.24318 0.24797 0.24914 0.24936 Eigenvalues --- 0.25164 0.25797 0.25872 0.26258 0.26544 Eigenvalues --- 0.27598 0.31253 0.32867 0.34231 0.34705 Eigenvalues --- 0.34930 0.35421 0.35518 0.35800 0.35863 Eigenvalues --- 0.35884 0.35944 0.35979 0.36074 0.36271 Eigenvalues --- 0.36446 0.36548 0.37148 0.38681 0.39989 Eigenvalues --- 0.40561 0.41174 0.41754 0.42320 0.43009 Eigenvalues --- 0.43822 0.44810 0.45068 0.46127 0.46290 Eigenvalues --- 0.46822 0.47257 0.47457 0.47625 0.49535 Eigenvalues --- 0.49838 0.51403 0.52339 0.52723 0.53641 Eigenvalues --- 0.53998 0.54474 0.54650 0.56134 0.57065 Eigenvalues --- 0.60982 0.67491 1.28700 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 78 77 76 75 74 73 72 71 70 69 RFO step: Lambda=-5.29309917D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.01188161D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001587 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34424 0.00000 0.00000 0.00000 0.00000 3.34424 R2 3.19374 0.00000 0.00000 -0.00000 -0.00000 3.19374 R3 2.53761 0.00000 0.00000 0.00000 0.00000 2.53761 R4 2.57882 0.00000 0.00000 0.00000 0.00000 2.57882 R5 1.82276 -0.00000 0.00000 -0.00000 -0.00000 1.82276 R6 2.66387 -0.00000 0.00000 0.00000 0.00000 2.66387 R7 2.56532 -0.00000 0.00000 -0.00000 -0.00000 2.56532 R8 2.48643 0.00000 0.00000 0.00000 0.00000 2.48643 R9 2.55376 0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48837 0.00000 0.00000 0.00000 0.00000 2.48837 R11 2.54294 0.00000 0.00000 0.00000 0.00000 2.54294 R12 2.71707 0.00000 0.00000 0.00000 0.00000 2.71707 R13 2.52435 0.00000 0.00000 0.00000 0.00000 2.52435 R14 2.53347 -0.00000 0.00000 -0.00000 -0.00000 2.53347 R15 2.18966 0.00000 0.00000 0.00000 0.00000 2.18966 R16 2.03527 -0.00000 0.00000 -0.00000 -0.00000 2.03527 R17 2.03345 -0.00000 0.00000 -0.00000 -0.00000 2.03345 R18 2.91675 0.00000 0.00000 0.00000 0.00000 2.91675 R19 2.04768 -0.00000 0.00000 0.00000 0.00000 2.04768 R20 2.05702 -0.00000 0.00000 -0.00000 -0.00000 2.05702 R21 2.95420 0.00000 0.00000 -0.00000 -0.00000 2.95420 R22 2.77511 0.00000 0.00000 0.00000 0.00000 2.77511 R23 2.63483 0.00000 0.00000 -0.00000 -0.00000 2.63483 R24 2.62753 0.00000 0.00000 -0.00000 -0.00000 2.62753 R25 2.61390 0.00000 0.00000 0.00000 0.00000 2.61390 R26 2.03921 -0.00000 0.00000 -0.00000 -0.00000 2.03921 R27 2.63618 -0.00000 0.00000 -0.00000 -0.00000 2.63618 R28 2.59433 0.00000 0.00000 0.00000 0.00000 2.59433 R29 2.04946 0.00000 0.00000 -0.00000 -0.00000 2.04946 R30 2.57046 0.00000 0.00000 0.00000 0.00000 2.57046 R31 2.61316 0.00000 0.00000 -0.00000 -0.00000 2.61316 R32 2.04186 -0.00000 0.00000 -0.00000 -0.00000 2.04186 R33 2.63261 -0.00000 0.00000 0.00000 0.00000 2.63261 R34 2.03518 -0.00000 0.00000 -0.00000 -0.00000 2.03518 R35 2.77465 -0.00000 0.00000 0.00000 0.00000 2.77465 R36 2.64018 -0.00000 0.00000 -0.00000 -0.00000 2.64018 R37 2.64122 -0.00000 0.00000 0.00000 0.00000 2.64122 R38 2.61167 -0.00000 0.00000 -0.00000 -0.00000 2.61167 R39 2.04217 -0.00000 0.00000 -0.00000 -0.00000 2.04217 R40 2.64088 0.00000 0.00000 0.00000 0.00000 2.64088 R41 2.04100 0.00000 0.00000 -0.00000 -0.00000 2.04100 R42 2.64127 0.00000 0.00000 0.00000 0.00000 2.64127 R43 2.69881 0.00000 0.00000 -0.00000 -0.00000 2.69881 R44 2.61109 0.00000 0.00000 -0.00000 -0.00000 2.61109 R45 2.04124 0.00000 0.00000 0.00000 0.00000 2.04124 R46 2.04053 -0.00000 0.00000 -0.00000 -0.00000 2.04053 A1 1.55286 0.00000 0.00000 0.00000 0.00000 1.55286 A2 1.89948 -0.00000 0.00000 -0.00000 -0.00000 1.89948 A3 1.78828 0.00000 0.00000 0.00000 0.00000 1.78828 A4 1.78391 0.00000 0.00000 0.00000 0.00000 1.78391 A5 1.91521 -0.00000 0.00000 -0.00000 -0.00000 1.91521 A6 2.10281 0.00000 0.00000 -0.00000 -0.00000 2.10281 A7 2.25650 -0.00000 0.00000 0.00000 0.00000 2.25650 A8 1.95894 0.00000 0.00000 0.00000 0.00000 1.95894 A9 2.01197 -0.00000 0.00000 -0.00000 -0.00000 2.01197 A10 2.15007 0.00000 0.00000 0.00000 0.00000 2.15007 A11 2.12112 0.00000 0.00000 0.00000 0.00000 2.12112 A12 1.92524 0.00000 0.00000 -0.00000 -0.00000 1.92524 A13 2.21875 -0.00000 0.00000 -0.00000 -0.00000 2.21875 A14 2.13919 0.00000 0.00000 0.00000 0.00000 2.13919 A15 1.93450 0.00000 0.00000 0.00000 0.00000 1.93450 A16 1.87756 -0.00000 0.00000 -0.00000 -0.00000 1.87756 A17 1.91910 -0.00000 0.00000 0.00000 0.00000 1.91910 A18 1.92570 -0.00000 0.00000 -0.00000 -0.00000 1.92570 A19 1.88581 -0.00000 0.00000 -0.00000 -0.00000 1.88581 A20 1.92151 0.00000 0.00000 0.00000 0.00000 1.92151 A21 1.83263 -0.00000 0.00000 -0.00000 -0.00000 1.83263 A22 1.94308 -0.00000 0.00000 0.00000 0.00000 1.94308 A23 1.95931 0.00000 0.00000 -0.00000 -0.00000 1.95931 A24 1.91532 -0.00000 0.00000 -0.00000 -0.00000 1.91532 A25 1.97051 -0.00000 0.00000 -0.00000 -0.00000 1.97051 A26 1.84494 0.00000 0.00000 0.00000 0.00000 1.84495 A27 2.09276 0.00000 0.00000 -0.00000 -0.00000 2.09276 A28 2.11351 0.00000 0.00000 0.00000 0.00000 2.11351 A29 2.07288 -0.00000 0.00000 -0.00000 -0.00000 2.07288 A30 2.07531 0.00000 0.00000 0.00000 0.00000 2.07531 A31 2.13493 -0.00000 0.00000 -0.00000 -0.00000 2.13493 A32 2.07045 -0.00000 0.00000 0.00000 0.00000 2.07045 A33 2.06678 -0.00000 0.00000 -0.00000 -0.00000 2.06678 A34 2.08972 -0.00000 0.00000 -0.00000 -0.00000 2.08972 A35 2.12474 0.00000 0.00000 0.00000 0.00000 2.12474 A36 2.05626 -0.00000 0.00000 -0.00000 -0.00000 2.05626 A37 2.07205 0.00000 0.00000 0.00000 0.00000 2.07205 A38 2.15264 0.00000 0.00000 0.00000 0.00000 2.15264 A39 2.11738 0.00000 0.00000 0.00000 0.00000 2.11738 A40 2.05698 0.00000 0.00000 0.00000 0.00000 2.05698 A41 2.11133 -0.00000 0.00000 -0.00000 -0.00000 2.11133 A42 2.11337 -0.00000 0.00000 -0.00000 -0.00000 2.11337 A43 2.22921 0.00000 0.00000 -0.00000 -0.00000 2.22921 A44 2.04357 -0.00000 0.00000 0.00000 0.00000 2.04357 A45 2.01020 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2.09162 A64 2.09527 -0.00000 0.00000 -0.00000 -0.00000 2.09527 A65 2.09238 0.00000 0.00000 0.00000 0.00000 2.09238 A66 2.09554 0.00000 0.00000 0.00000 0.00000 2.09554 A67 2.09022 -0.00000 0.00000 0.00000 0.00000 2.09022 A68 2.09117 -0.00000 0.00000 -0.00000 -0.00000 2.09117 A69 2.10179 0.00000 0.00000 -0.00000 -0.00000 2.10179 A70 2.10512 -0.00000 0.00000 0.00000 0.00000 2.10512 A71 2.07568 -0.00000 0.00000 -0.00000 -0.00000 2.07568 A72 2.10239 0.00000 0.00000 -0.00000 -0.00000 2.10239 A73 3.14039 -0.00000 0.00000 -0.00000 -0.00000 3.14039 A74 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D1 -0.00331 0.00000 0.00000 -0.00000 -0.00000 -0.00331 D2 3.08612 -0.00000 0.00000 -0.00000 -0.00000 3.08612 D3 -0.00231 -0.00000 0.00000 0.00000 0.00000 -0.00231 D4 3.13036 0.00000 0.00000 0.00000 0.00000 3.13036 D5 -2.86311 -0.00000 0.00000 -0.00000 -0.00000 -2.86312 D6 -0.79163 -0.00000 0.00000 -0.00000 -0.00000 -0.79163 D7 1.27285 0.00000 0.00000 -0.00000 -0.00000 1.27285 D8 0.00408 0.00000 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0.00822 D27 -3.08352 0.00000 0.00000 0.00000 0.00000 -3.08352 D28 -0.01022 -0.00000 0.00000 0.00000 0.00000 -0.01022 D29 -3.14069 -0.00000 0.00000 -0.00000 -0.00000 -3.14069 D30 1.21083 -0.00000 0.00000 -0.00000 -0.00000 1.21083 D31 -0.87924 0.00000 0.00000 -0.00000 -0.00000 -0.87924 D32 -2.93236 -0.00000 0.00000 -0.00000 -0.00000 -2.93236 D33 -2.99446 0.00000 0.00000 -0.00000 -0.00000 -2.99446 D34 1.19865 0.00000 0.00000 -0.00000 -0.00000 1.19865 D35 -0.85447 -0.00000 0.00000 -0.00000 -0.00000 -0.85447 D36 -0.89297 -0.00000 0.00000 -0.00000 -0.00000 -0.89297 D37 -2.98304 0.00000 0.00000 -0.00000 -0.00000 -2.98304 D38 1.24702 -0.00000 0.00000 -0.00000 -0.00000 1.24702 D39 -0.07081 0.00000 0.00000 -0.00000 -0.00000 -0.07082 D40 -3.11477 0.00000 0.00000 -0.00000 -0.00000 -3.11477 D41 1.95042 -0.00000 0.00000 -0.00000 -0.00000 1.95042 D42 -1.09354 -0.00000 0.00000 -0.00000 -0.00000 -1.09354 D43 -2.20288 -0.00000 0.00000 -0.00001 -0.00001 -2.20289 D44 1.03634 -0.00000 0.00000 -0.00000 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-3.10264 0.00000 0.00000 -0.00000 -0.00000 -3.10264 D64 0.10829 -0.00000 0.00000 -0.00000 -0.00000 0.10828 D65 0.10687 -0.00000 0.00000 -0.00000 -0.00000 0.10687 D66 -2.96538 -0.00000 0.00000 -0.00000 -0.00000 -2.96539 D67 -0.04617 0.00000 0.00000 0.00000 0.00000 -0.04617 D68 3.02264 0.00000 0.00000 0.00000 0.00000 3.02264 D69 3.03001 0.00000 0.00000 0.00000 0.00000 3.03001 D70 -0.05150 -0.00000 0.00000 0.00000 0.00000 -0.05150 D71 0.09394 -0.00000 0.00000 -0.00000 -0.00000 0.09394 D72 -3.10423 -0.00000 0.00000 -0.00001 -0.00001 -3.10423 D73 -3.07043 0.00000 0.00000 0.00000 0.00000 -3.07043 D74 0.01459 -0.00000 0.00000 -0.00000 -0.00000 0.01459 D75 0.00763 0.00000 0.00000 -0.00000 -0.00000 0.00762 D76 3.13737 0.00000 0.00000 0.00000 0.00000 3.13738 D77 -3.12421 -0.00000 0.00000 -0.00000 -0.00000 -3.12421 D78 0.00554 0.00000 0.00000 -0.00000 -0.00000 0.00554 D79 -3.06103 -0.00000 0.00000 -0.00002 -0.00002 -3.06105 D80 0.08041 -0.00000 0.00000 -0.00002 -0.00002 0.08039 D81 0.09299 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-0.00000 -0.00000 0.00142 D100 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D101 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D102 -0.00054 -0.00000 0.00000 0.00000 0.00000 -0.00054 D103 0.00073 -0.00000 0.00000 -0.00000 -0.00000 0.00073 D104 3.14114 0.00000 0.00000 0.00000 0.00000 3.14114 D105 -3.14003 -0.00000 0.00000 -0.00000 -0.00000 -3.14003 D106 0.00038 0.00000 0.00000 -0.00000 -0.00000 0.00038 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 0.000016 0.000004 NO Predicted change in Energy=-2.120198D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230415 5.330084 7.763596 2 9 0 -0.203573 7.355439 1.467805 3 9 0 3.054934 10.102381 4.835542 4 8 0 2.795735 5.892482 5.092399 5 1 0 1.848574 5.713664 5.056487 6 7 0 4.825376 6.250006 1.486287 7 7 0 4.794782 8.246441 2.543006 8 7 0 4.713261 7.233237 3.433534 9 7 0 1.924301 7.702738 8.770838 10 7 0 -0.168166 9.200033 15.905346 11 6 0 4.864261 7.603933 1.395712 12 6 0 4.719667 6.055148 2.783241 13 6 0 4.478082 7.503265 4.826042 14 6 0 2.992686 7.285281 5.184377 15 6 0 2.086293 8.055942 4.170262 16 6 0 1.291249 7.347098 3.270544 17 6 0 0.557319 8.048040 2.330693 18 6 0 0.529609 9.442650 2.312412 19 6 0 1.357724 10.111260 3.179555 20 6 0 2.141002 9.441475 4.067295 21 6 0 2.641605 7.810411 6.510101 22 6 0 2.259310 7.094469 7.629692 23 6 0 1.765545 5.490817 9.380487 24 6 0 1.654977 6.829082 9.751420 25 6 0 1.266451 7.316553 11.080810 26 6 0 1.070480 6.442318 12.152849 27 6 0 0.701259 6.922706 13.394993 28 6 0 0.523256 8.296110 13.582262 29 6 0 0.719697 9.179044 12.516709 30 6 0 1.088489 8.688656 11.278693 31 6 0 0.141672 8.795876 14.864537 32 1 0 4.952249 8.129949 0.460013 33 1 0 4.647778 5.110990 3.294412 34 1 0 1.281010 6.268627 3.235130 35 1 0 -0.185308 9.941272 1.667070 36 1 0 2.660958 8.883477 6.635186 37 1 0 1.585624 4.618594 9.986066 38 1 0 1.211445 5.378268 12.027270 39 1 0 0.551845 6.243778 14.221575 40 1 0 0.581599 10.239928 12.665834 41 1 0 1.242818 9.360573 10.447621 42 1 0 4.763422 8.531816 5.012638 43 1 0 5.075292 6.832090 5.440660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.047223 0.000000 3 F 5.659342 5.431870 0.000000 4 O 2.787682 4.926842 4.225684 0.000000 5 H 2.760684 4.448075 4.556857 0.964561 0.000000 6 N 6.854538 5.149044 5.403033 4.153470 4.679246 7 N 6.506587 5.189749 3.424515 4.004587 4.627384 8 N 5.341906 5.296629 3.598285 2.868164 3.626225 9 N 2.595714 7.614641 4.745858 4.191340 4.214089 10 N 9.328333 14.554943 11.564738 11.689500 11.572370 11 C 7.256548 5.074435 4.620426 4.568738 5.105757 12 C 5.614805 5.259222 4.833566 3.010015 3.677966 13 C 4.289982 5.763462 2.963248 2.344325 3.189057 14 C 3.325090 4.902438 2.839298 1.409658 1.948159 15 C 4.512552 3.610743 2.359825 2.456462 2.515586 16 C 5.013771 2.341886 3.626484 2.774625 2.483609 17 C 6.301029 1.342844 4.090558 4.157398 3.814001 18 C 7.037141 2.367988 3.630247 5.046519 4.814037 19 C 6.680919 3.600317 2.371265 4.850251 4.806522 20 C 5.529392 4.075037 1.364651 3.751648 3.867892 21 C 2.809333 5.807477 2.868468 2.389997 2.671748 22 C 1.769695 6.640990 4.181844 2.858387 2.949018 23 C 1.690052 8.364495 6.601937 4.428355 4.330535 24 C 2.555302 8.505853 6.069614 4.887230 4.829496 25 C 3.984870 9.724831 7.068442 6.342534 6.261036 26 C 4.674190 10.799406 8.418853 7.288949 7.175982 27 C 6.048752 11.969286 9.429439 8.624457 8.503458 28 C 6.750450 12.172642 9.283163 9.111495 9.006349 29 C 6.299908 11.236380 8.081225 8.380441 8.302898 30 C 4.993987 9.985009 6.883293 7.000250 6.938599 31 C 8.173000 13.478371 10.524960 10.534155 10.421679 32 H 8.281905 5.310180 5.160964 5.578155 6.049694 33 H 5.085789 5.648863 5.461338 2.696952 3.362092 34 H 4.721149 2.551193 4.517277 2.425970 1.986821 35 H 8.016633 2.593563 4.534792 6.083765 5.787702 36 H 3.753036 6.102643 2.208995 3.368145 3.633176 37 H 2.421021 9.124271 7.665421 5.199531 5.056586 38 H 4.384009 10.835764 8.799809 7.132098 7.007869 39 H 6.734830 12.824395 10.452363 9.407460 9.271535 40 H 7.131417 11.590196 8.212782 9.008862 8.943962 41 H 4.942082 9.313952 5.943860 6.566399 6.536911 42 H 4.922904 6.214559 2.327438 3.293059 4.054656 43 H 3.968045 6.627510 3.891377 2.490086 3.436593 6 7 8 9 10 6 N 0.000000 7 N 2.259058 0.000000 8 N 2.184281 1.351394 0.000000 9 N 7.974418 6.879037 6.040326 0.000000 10 N 15.541795 14.286088 13.536718 7.584295 0.000000 11 C 1.357510 1.316787 2.076760 7.940126 15.440283 12 C 1.315764 2.205701 1.345666 6.810282 14.351685 13 C 3.584025 2.421747 1.437812 4.703509 12.133327 14 C 4.255164 3.338895 2.455308 3.765424 11.340037 15 C 4.238833 3.165464 2.849662 4.616957 12.004322 16 C 4.108192 3.689563 3.427783 5.548015 12.853073 17 C 4.707681 4.247415 4.376301 6.592673 13.642750 18 C 5.415633 4.435741 4.862239 6.832549 13.612994 19 C 5.459034 3.961833 4.427996 6.114281 12.849297 20 C 4.904380 3.285440 3.448838 5.019310 12.063582 21 C 5.695826 4.534769 3.753685 2.374247 9.904368 22 C 6.711128 5.799140 4.863011 1.335828 8.877641 23 C 8.500432 7.969999 6.862312 2.299885 7.750568 24 C 8.871256 7.989275 7.030799 1.340654 6.842227 25 C 10.288748 9.284821 8.388579 2.432668 5.374177 26 C 11.309809 10.463000 9.482714 3.708864 4.818763 27 C 12.620545 11.673681 10.743522 4.846349 3.499141 28 C 13.000284 11.836958 11.030980 5.046268 2.586864 29 C 12.128729 10.814380 10.111320 4.202630 3.503085 30 C 10.761160 9.499705 8.763774 2.821339 4.821474 31 C 14.401254 13.182315 12.410040 6.442506 1.158718 32 H 2.145581 2.092183 3.114969 8.855551 16.307117 33 H 2.144345 3.227579 2.127810 6.642719 14.104937 34 H 3.952383 4.091134 3.570740 5.754525 13.085398 35 H 6.226161 5.333012 5.869397 7.741124 14.257568 36 H 6.175033 4.658858 4.145578 2.549081 9.697424 37 H 9.241414 8.880264 7.717133 3.332180 7.687864 38 H 11.177332 10.536506 9.463399 4.063948 5.616822 39 H 13.433193 12.585792 11.605096 5.807129 3.477492 40 H 12.606007 11.144351 10.552071 4.838510 3.483958 41 H 10.139815 8.737315 8.109682 2.454472 5.639452 42 H 4.200672 2.486263 2.045090 4.782472 11.975732 43 H 4.004791 3.236583 2.078591 4.666568 11.941971 11 12 13 14 15 11 C 0.000000 12 C 2.084437 0.000000 13 C 3.453467 2.515640 0.000000 14 C 4.237725 3.203302 1.543477 0.000000 15 C 3.952157 3.586316 2.540896 1.563297 0.000000 16 C 4.043189 3.696032 3.549629 2.561536 1.394291 17 C 4.429579 4.636977 4.679308 3.828358 2.392036 18 C 4.796919 5.408644 5.066556 4.355362 2.792459 19 C 4.665253 5.283159 4.387390 3.831263 2.395129 20 C 4.234390 4.445843 3.129584 2.573405 1.390431 21 C 5.580305 4.613976 2.510585 1.468525 2.417334 22 C 6.775531 5.533681 3.598682 2.560042 3.594721 23 C 8.821788 7.250446 5.670166 4.725814 5.816287 24 C 8.984306 7.651589 5.716974 4.780739 5.730667 25 C 10.335760 9.075543 7.033601 6.144004 6.998179 26 C 11.465519 10.062605 8.149813 7.277710 8.207153 27 C 12.719175 11.380226 9.382343 8.532076 9.396713 28 C 12.955132 11.800450 9.640572 8.811602 9.543925 29 C 11.972258 10.977198 8.722387 7.906700 8.531830 30 C 10.635149 9.606952 7.384524 6.537287 7.205951 31 C 14.322459 13.207094 11.011207 10.203709 10.894796 32 H 1.077018 3.123504 4.436190 5.183914 4.688830 33 H 3.141129 1.076057 2.845640 3.322474 4.000132 34 H 4.243370 3.474786 3.778439 2.786214 2.171969 35 H 5.570901 6.356617 6.137604 5.433727 3.870479 36 H 5.826136 5.203384 2.912031 2.183832 2.662875 37 H 9.667258 7.985399 6.581298 5.669855 6.774187 38 H 11.459785 9.910492 8.188053 7.323571 8.346728 39 H 13.599622 12.175460 10.260492 9.418779 10.327990 40 H 12.341204 11.502245 9.172472 8.397350 8.899924 41 H 9.906447 9.041959 6.746752 5.922044 6.466741 42 H 3.735410 3.332568 1.083584 2.172291 2.846590 43 H 4.123334 2.791413 1.088527 2.146697 3.470712 16 17 18 19 20 16 C 0.000000 17 C 1.383218 0.000000 18 C 2.426819 1.395005 0.000000 19 C 2.766457 2.370251 1.372862 0.000000 20 C 2.396520 2.732306 2.382478 1.360228 0.000000 21 C 3.540177 4.676341 4.974467 4.246739 2.979643 22 C 4.472486 5.646721 6.064593 5.451386 4.267681 23 C 6.403292 7.595972 8.191594 7.743796 6.631642 24 C 6.511712 7.599862 7.964674 7.351902 6.274559 25 C 7.810365 8.809227 9.052514 8.381440 7.380347 26 C 8.930997 9.965762 10.301880 9.698642 8.690060 27 C 10.150501 11.122312 11.366758 10.721614 9.768470 28 C 10.383735 11.254354 11.328023 10.592800 9.719236 29 C 9.443212 10.249900 10.209470 9.405240 8.572139 30 C 8.122274 8.986614 9.015267 8.227535 7.326580 31 C 11.740578 12.563012 12.574762 11.821499 10.999752 32 H 4.681331 4.777192 4.971349 4.923628 4.757699 33 H 4.033241 5.127072 6.056973 5.986681 5.063040 34 H 1.079101 2.123216 3.389754 3.843800 3.391025 35 H 3.388375 2.139210 1.084526 2.167361 3.379733 36 H 3.944284 4.863322 4.851978 3.891948 2.678764 37 H 7.254628 8.451227 9.125330 8.749280 7.655094 38 H 8.975684 10.078648 10.552846 10.035171 8.985261 39 H 11.031279 12.026989 12.331320 11.727450 10.763833 40 H 9.856143 10.565042 10.384205 9.518846 8.775200 41 H 7.454318 8.250888 8.166824 7.307634 6.443744 42 H 4.061334 5.011803 5.103529 4.177753 2.932276 43 H 4.392451 5.618052 6.104441 5.448474 4.159938 21 22 23 24 25 21 C 0.000000 22 C 1.382826 0.000000 23 C 3.793036 2.425034 0.000000 24 C 3.527406 2.222022 1.393115 0.000000 25 C 4.798575 3.597958 2.544307 1.468283 0.000000 26 C 6.015041 4.722030 3.012384 2.501616 1.397126 27 C 7.207961 5.974590 4.393093 3.767488 2.414540 28 C 7.398565 6.315926 5.202678 4.255386 2.787317 29 C 6.453388 5.531618 4.953049 3.747518 2.414461 30 C 5.091459 4.150598 3.779916 2.472142 1.397675 31 C 8.775956 7.728012 6.605693 5.683514 4.215462 32 H 6.484192 7.728417 9.833360 9.944572 11.271559 33 H 4.653199 5.332318 6.744765 7.321315 8.770739 34 H 3.867009 4.577255 6.213307 6.551031 7.915368 35 H 5.998913 7.045091 9.116424 8.856020 9.880043 36 H 1.080505 2.085884 4.455175 3.865676 4.915635 37 H 4.835817 3.483720 1.076972 2.223988 2.929047 38 H 6.196759 4.835500 2.706501 2.735155 2.157721 39 H 8.141761 6.862364 5.047390 4.641311 3.394984 40 H 6.931034 6.170200 5.894853 4.613006 3.395210 41 H 4.456867 3.756222 4.048089 2.657633 2.139977 42 H 2.695353 3.896859 6.108441 5.917583 7.108331 43 H 2.832604 3.576374 5.317488 5.502837 6.822995 26 27 28 29 30 26 C 0.000000 27 C 1.382035 0.000000 28 C 2.404001 1.397495 0.000000 29 C 2.783004 2.421319 1.397700 0.000000 30 C 2.410499 2.783389 2.404165 1.381727 0.000000 31 C 3.708796 2.445702 1.428146 2.448107 3.710288 32 H 12.435379 13.669019 13.850524 12.821038 11.501506 33 H 9.645797 10.994502 11.532412 10.818024 9.445474 34 H 8.921895 10.197390 10.571094 9.743373 8.401935 35 H 11.125252 12.142567 12.049083 10.913967 9.776242 36 H 6.239670 7.306165 7.292231 6.200658 4.906401 37 H 2.878592 4.208542 5.252178 5.286935 4.299236 38 H 1.080668 2.125146 3.377189 3.863582 3.396197 39 H 2.141969 1.080049 2.149792 3.398608 3.863415 40 H 3.863159 3.398522 2.149807 1.080178 2.141855 41 H 3.384334 3.863093 3.387746 2.141900 1.079801 42 H 8.305807 9.452739 9.564153 8.548783 7.265891 43 H 7.825850 9.078094 9.441931 8.634226 7.309177 31 32 33 34 35 31 C 0.000000 32 H 15.201166 0.000000 33 H 12.951879 4.152184 0.000000 34 H 11.955258 4.964251 3.560725 0.000000 35 H 13.251113 5.579639 7.024143 4.254083 0.000000 36 H 8.606782 6.629524 5.416630 4.505783 5.822571 37 H 6.582869 10.696236 7.375464 6.956331 10.033583 38 H 4.568866 12.464622 9.388430 8.837381 11.406387 39 H 2.663615 14.570580 11.724452 11.010644 13.108412 40 H 2.667043 13.135322 11.430808 10.256637 11.029513 41 H 4.586999 10.725047 8.990055 7.847395 8.914865 42 H 10.885321 4.574227 3.829846 4.517605 6.137534 43 H 10.816955 5.148439 2.784122 4.424752 7.181985 36 37 38 39 40 36 H 0.000000 37 H 5.529373 0.000000 38 H 6.592582 2.209893 0.000000 39 H 8.304798 4.652898 2.449317 0.000000 40 H 6.521688 6.307822 4.943704 4.288407 0.000000 41 H 4.095534 4.776705 4.284276 4.943136 2.476075 42 H 2.678933 7.081432 8.471509 10.381571 8.886884 43 H 3.385866 6.143131 7.773438 9.895057 9.165685 41 42 43 41 H 0.000000 42 H 6.528440 0.000000 43 H 6.793433 1.780319 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3366380 0.0584630 0.0557306 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.4820505561 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.4468045773 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-47478.chk" B after Tr= 0.000012 -0.000007 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= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1797. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1897 42. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1797. Iteration 1 A^-1*A deviation from orthogonality is 1.96D-15 for 3045 2901. Error on total polarization charges = 0.00602 SCF Done: E(RPW6B95D3) = -1756.79213802 A.U. after 5 cycles NFock= 5 Conv=0.22D-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 -0.000000573 -0.000000077 -0.000000204 2 9 -0.000000979 0.000001132 0.000000397 3 9 0.000000450 -0.000000152 0.000000021 4 8 -0.000000870 -0.000000057 -0.000000216 5 1 -0.000000928 0.000000210 -0.000000085 6 7 -0.000001344 -0.000000468 -0.000000541 7 7 -0.000000521 -0.000000539 -0.000000384 8 7 -0.000000728 -0.000000572 -0.000000455 9 7 0.000000344 -0.000000019 -0.000000006 10 7 0.000002021 0.000000125 0.000000485 11 6 -0.000000924 -0.000000502 -0.000000431 12 6 -0.000001165 -0.000000508 -0.000000542 13 6 -0.000000387 -0.000000578 -0.000000415 14 6 -0.000000333 -0.000000171 -0.000000124 15 6 -0.000000326 0.000000238 0.000000040 16 6 -0.000000694 0.000000510 0.000000128 17 6 -0.000000624 0.000000771 0.000000288 18 6 -0.000000155 0.000000883 0.000000428 19 6 0.000000170 0.000000456 0.000000312 20 6 0.000000100 0.000000223 0.000000106 21 6 0.000000007 -0.000000134 -0.000000111 22 6 -0.000000006 -0.000000086 0.000000002 23 6 -0.000000236 -0.000000063 -0.000000087 24 6 0.000000254 -0.000000027 0.000000043 25 6 0.000000613 0.000000026 0.000000140 26 6 0.000000513 -0.000000016 0.000000125 27 6 0.000000882 0.000000045 0.000000213 28 6 0.000001352 0.000000064 0.000000317 29 6 0.000001447 0.000000067 0.000000355 30 6 0.000001082 0.000000056 0.000000262 31 6 0.000001721 0.000000102 0.000000430 32 1 -0.000000920 -0.000000448 -0.000000429 33 1 -0.000001399 -0.000000552 -0.000000582 34 1 -0.000001038 0.000000527 0.000000070 35 1 -0.000000148 0.000001101 0.000000558 36 1 0.000000359 -0.000000131 -0.000000002 37 1 -0.000000445 -0.000000049 -0.000000094 38 1 0.000000159 -0.000000061 0.000000007 39 1 0.000000801 0.000000014 0.000000177 40 1 0.000001806 0.000000112 0.000000445 41 1 0.000001152 0.000000052 0.000000272 42 1 -0.000000011 -0.000000681 -0.000000371 43 1 -0.000000482 -0.000000824 -0.000000542 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002021 RMS 0.000000593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000063 RMS 0.000000015 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= -9.55D-12 DEPred=-2.12D-12 R= 4.50D+00 Trust test= 4.50D+00 RLast= 4.99D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 0 -1 1 0 Eigenvalues --- 0.00090 0.00357 0.00552 0.00668 0.01092 Eigenvalues --- 0.01195 0.01462 0.01526 0.01617 0.01840 Eigenvalues --- 0.01849 0.01882 0.01975 0.02090 0.02120 Eigenvalues --- 0.02123 0.02143 0.02182 0.02188 0.02218 Eigenvalues --- 0.02227 0.02234 0.02254 0.02260 0.02280 Eigenvalues --- 0.02307 0.02371 0.02429 0.02508 0.02526 Eigenvalues --- 0.02592 0.03441 0.04324 0.05307 0.05450 Eigenvalues --- 0.05611 0.06248 0.06382 0.07218 0.07487 Eigenvalues --- 0.08115 0.08145 0.09307 0.12728 0.13102 Eigenvalues --- 0.15444 0.15731 0.15848 0.15913 0.15983 Eigenvalues --- 0.16001 0.16005 0.16011 0.16039 0.16122 Eigenvalues --- 0.16224 0.16596 0.19827 0.21624 0.22058 Eigenvalues --- 0.22866 0.23067 0.23322 0.23476 0.23666 Eigenvalues --- 0.23926 0.24311 0.24798 0.24915 0.24936 Eigenvalues --- 0.25162 0.25809 0.25871 0.26263 0.26570 Eigenvalues --- 0.27594 0.31258 0.32872 0.34235 0.34702 Eigenvalues --- 0.34929 0.35420 0.35517 0.35799 0.35862 Eigenvalues --- 0.35884 0.35945 0.35980 0.36075 0.36271 Eigenvalues --- 0.36447 0.36546 0.37140 0.38671 0.39940 Eigenvalues --- 0.40540 0.41177 0.41755 0.42319 0.43010 Eigenvalues --- 0.43806 0.44812 0.45055 0.46134 0.46302 Eigenvalues --- 0.46806 0.47257 0.47475 0.47633 0.49531 Eigenvalues --- 0.49840 0.51401 0.52339 0.52711 0.53642 Eigenvalues --- 0.54000 0.54473 0.54651 0.56118 0.57062 Eigenvalues --- 0.60963 0.67485 1.28700 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 79 78 77 76 75 74 73 72 71 70 RFO step: Lambda=-3.30286463D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.99811040D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000823 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34424 -0.00000 0.00000 -0.00000 -0.00000 3.34424 R2 3.19374 0.00000 0.00000 0.00000 0.00000 3.19374 R3 2.53761 -0.00000 0.00000 -0.00000 -0.00000 2.53761 R4 2.57882 -0.00000 0.00000 -0.00000 -0.00000 2.57882 R5 1.82276 0.00000 0.00000 0.00000 0.00000 1.82276 R6 2.66387 0.00000 0.00000 -0.00000 -0.00000 2.66387 R7 2.56532 -0.00000 0.00000 -0.00000 -0.00000 2.56532 R8 2.48643 -0.00000 0.00000 -0.00000 -0.00000 2.48643 R9 2.55376 -0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48837 -0.00000 0.00000 -0.00000 -0.00000 2.48837 R11 2.54294 -0.00000 0.00000 -0.00000 -0.00000 2.54294 R12 2.71707 -0.00000 0.00000 -0.00000 -0.00000 2.71707 R13 2.52435 -0.00000 0.00000 -0.00000 -0.00000 2.52435 R14 2.53347 0.00000 0.00000 0.00000 0.00000 2.53347 R15 2.18966 -0.00000 0.00000 -0.00000 -0.00000 2.18966 R16 2.03527 -0.00000 0.00000 -0.00000 -0.00000 2.03527 R17 2.03345 0.00000 0.00000 0.00000 0.00000 2.03345 R18 2.91675 -0.00000 0.00000 -0.00000 -0.00000 2.91675 R19 2.04768 0.00000 0.00000 0.00000 0.00000 2.04768 R20 2.05702 0.00000 0.00000 0.00000 0.00000 2.05702 R21 2.95420 -0.00000 0.00000 0.00000 0.00000 2.95420 R22 2.77511 -0.00000 0.00000 -0.00000 -0.00000 2.77511 R23 2.63483 -0.00000 0.00000 0.00000 0.00000 2.63483 R24 2.62753 -0.00000 0.00000 0.00000 0.00000 2.62753 R25 2.61390 -0.00000 0.00000 -0.00000 -0.00000 2.61390 R26 2.03921 0.00000 0.00000 0.00000 0.00000 2.03921 R27 2.63618 0.00000 0.00000 0.00000 0.00000 2.63618 R28 2.59433 -0.00000 0.00000 -0.00000 -0.00000 2.59433 R29 2.04946 0.00000 0.00000 0.00000 0.00000 2.04946 R30 2.57046 -0.00000 0.00000 -0.00000 -0.00000 2.57046 R31 2.61316 -0.00000 0.00000 0.00000 0.00000 2.61316 R32 2.04186 0.00000 0.00000 0.00000 0.00000 2.04186 R33 2.63261 0.00000 0.00000 -0.00000 -0.00000 2.63261 R34 2.03518 0.00000 0.00000 0.00000 0.00000 2.03518 R35 2.77465 0.00000 0.00000 0.00000 0.00000 2.77465 R36 2.64018 0.00000 0.00000 0.00000 0.00000 2.64018 R37 2.64122 0.00000 0.00000 -0.00000 -0.00000 2.64122 R38 2.61167 0.00000 0.00000 0.00000 0.00000 2.61167 R39 2.04217 0.00000 0.00000 0.00000 0.00000 2.04217 R40 2.64088 -0.00000 0.00000 -0.00000 -0.00000 2.64088 R41 2.04100 -0.00000 0.00000 0.00000 0.00000 2.04100 R42 2.64127 -0.00000 0.00000 -0.00000 -0.00000 2.64127 R43 2.69881 -0.00000 0.00000 -0.00000 -0.00000 2.69881 R44 2.61109 -0.00000 0.00000 -0.00000 -0.00000 2.61109 R45 2.04124 0.00000 0.00000 0.00000 0.00000 2.04124 R46 2.04053 0.00000 0.00000 0.00000 0.00000 2.04053 A1 1.55286 -0.00000 0.00000 -0.00000 -0.00000 1.55286 A2 1.89948 0.00000 0.00000 0.00000 0.00000 1.89948 A3 1.78828 -0.00000 0.00000 -0.00000 -0.00000 1.78828 A4 1.78391 -0.00000 0.00000 -0.00000 -0.00000 1.78391 A5 1.91521 0.00000 0.00000 0.00000 0.00000 1.91521 A6 2.10281 -0.00000 0.00000 0.00000 0.00000 2.10281 A7 2.25650 0.00000 0.00000 -0.00000 -0.00000 2.25650 A8 1.95894 -0.00000 0.00000 -0.00000 -0.00000 1.95894 A9 2.01197 0.00000 0.00000 0.00000 0.00000 2.01197 A10 2.15007 -0.00000 0.00000 -0.00000 -0.00000 2.15007 A11 2.12112 -0.00000 0.00000 -0.00000 -0.00000 2.12112 A12 1.92524 -0.00000 0.00000 0.00000 0.00000 1.92524 A13 2.21875 0.00000 0.00000 0.00000 0.00000 2.21875 A14 2.13919 0.00000 0.00000 -0.00000 -0.00000 2.13919 A15 1.93450 -0.00000 0.00000 -0.00000 -0.00000 1.93450 A16 1.87756 0.00000 0.00000 0.00000 0.00000 1.87756 A17 1.91910 0.00000 0.00000 -0.00000 -0.00000 1.91910 A18 1.92570 0.00000 0.00000 0.00000 0.00000 1.92570 A19 1.88581 0.00000 0.00000 0.00000 0.00000 1.88581 A20 1.92151 -0.00000 0.00000 -0.00000 -0.00000 1.92151 A21 1.83263 0.00000 0.00000 0.00000 0.00000 1.83263 A22 1.94308 -0.00000 0.00000 -0.00000 -0.00000 1.94308 A23 1.95931 -0.00000 0.00000 0.00000 0.00000 1.95931 A24 1.91532 -0.00000 0.00000 0.00000 0.00000 1.91532 A25 1.97051 0.00000 0.00000 0.00000 0.00000 1.97051 A26 1.84495 -0.00000 0.00000 -0.00000 -0.00000 1.84494 A27 2.09276 -0.00000 0.00000 0.00000 0.00000 2.09276 A28 2.11351 0.00000 0.00000 -0.00000 -0.00000 2.11351 A29 2.07288 0.00000 0.00000 0.00000 0.00000 2.07288 A30 2.07531 -0.00000 0.00000 -0.00000 -0.00000 2.07531 A31 2.13493 0.00000 0.00000 0.00000 0.00000 2.13493 A32 2.07045 0.00000 0.00000 -0.00000 -0.00000 2.07045 A33 2.06678 0.00000 0.00000 0.00000 0.00000 2.06678 A34 2.08972 0.00000 0.00000 0.00000 0.00000 2.08972 A35 2.12474 -0.00000 0.00000 -0.00000 -0.00000 2.12474 A36 2.05626 0.00000 0.00000 0.00000 0.00000 2.05626 A37 2.07205 -0.00000 0.00000 -0.00000 -0.00000 2.07205 A38 2.15264 0.00000 0.00000 -0.00000 -0.00000 2.15264 A39 2.11738 0.00000 0.00000 -0.00000 -0.00000 2.11738 A40 2.05698 -0.00000 0.00000 -0.00000 -0.00000 2.05698 A41 2.11133 0.00000 0.00000 0.00000 0.00000 2.11133 A42 2.11337 -0.00000 0.00000 -0.00000 -0.00000 2.11337 A43 2.22921 -0.00000 0.00000 0.00000 0.00000 2.22921 A44 2.04357 0.00000 0.00000 -0.00000 -0.00000 2.04357 A45 2.01020 0.00000 0.00000 0.00000 0.00000 2.01020 A46 1.96628 0.00000 0.00000 0.00000 0.00000 1.96628 A47 2.19193 -0.00000 0.00000 -0.00000 -0.00000 2.19193 A48 2.12377 0.00000 0.00000 0.00000 0.00000 2.12377 A49 1.94758 -0.00000 0.00000 -0.00000 -0.00000 1.94758 A50 2.10236 0.00000 0.00000 0.00000 0.00000 2.10236 A51 2.23321 0.00000 0.00000 -0.00000 -0.00000 2.23321 A52 1.99908 -0.00000 0.00000 0.00000 0.00000 1.99908 A53 2.09328 -0.00000 0.00000 0.00000 0.00000 2.09328 A54 2.19076 0.00000 0.00000 -0.00000 -0.00000 2.19076 A55 2.12246 0.00000 0.00000 -0.00000 -0.00000 2.12246 A56 2.08037 -0.00000 0.00000 0.00000 0.00000 2.08037 A57 2.08036 -0.00000 0.00000 0.00000 0.00000 2.08036 A58 2.10554 -0.00000 0.00000 -0.00000 -0.00000 2.10554 A59 2.10442 0.00000 0.00000 -0.00000 -0.00000 2.10442 A60 2.07321 0.00000 0.00000 0.00000 0.00000 2.07321 A61 2.08986 0.00000 0.00000 -0.00000 -0.00000 2.08986 A62 2.10170 -0.00000 0.00000 -0.00000 -0.00000 2.10170 A63 2.09162 0.00000 0.00000 0.00000 0.00000 2.09162 A64 2.09527 0.00000 0.00000 0.00000 0.00000 2.09527 A65 2.09238 -0.00000 0.00000 -0.00000 -0.00000 2.09238 A66 2.09554 -0.00000 0.00000 -0.00000 -0.00000 2.09554 A67 2.09022 0.00000 0.00000 -0.00000 -0.00000 2.09022 A68 2.09117 -0.00000 0.00000 -0.00000 -0.00000 2.09117 A69 2.10179 -0.00000 0.00000 0.00000 0.00000 2.10179 A70 2.10512 -0.00000 0.00000 -0.00000 -0.00000 2.10512 A71 2.07568 0.00000 0.00000 0.00000 0.00000 2.07568 A72 2.10239 0.00000 0.00000 0.00000 0.00000 2.10239 A73 3.14039 0.00000 0.00000 0.00000 0.00000 3.14039 A74 3.14133 -0.00000 0.00000 -0.00000 -0.00000 3.14133 D1 -0.00331 -0.00000 0.00000 0.00000 0.00000 -0.00331 D2 3.08612 0.00000 0.00000 0.00000 0.00000 3.08612 D3 -0.00231 0.00000 0.00000 -0.00000 -0.00000 -0.00231 D4 3.13036 -0.00000 0.00000 -0.00000 -0.00000 3.13036 D5 -2.86312 0.00000 0.00000 0.00000 0.00000 -2.86311 D6 -0.79163 0.00000 0.00000 0.00000 0.00000 -0.79163 D7 1.27285 -0.00000 0.00000 0.00000 0.00000 1.27285 D8 0.00408 -0.00000 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0.00001 0.09298 D82 -3.04877 0.00000 0.00000 0.00001 0.00001 -3.04877 D83 -3.13844 0.00000 0.00000 0.00000 0.00000 -3.13844 D84 0.01037 0.00000 0.00000 0.00000 0.00000 0.01037 D85 0.00330 0.00000 0.00000 0.00000 0.00000 0.00331 D86 -3.13107 -0.00000 0.00000 0.00000 0.00000 -3.13107 D87 3.13867 -0.00000 0.00000 -0.00000 -0.00000 3.13867 D88 -0.00176 -0.00000 0.00000 -0.00000 -0.00000 -0.00176 D89 -0.00307 -0.00000 0.00000 -0.00000 -0.00000 -0.00307 D90 3.13968 0.00000 0.00000 0.00000 0.00000 3.13968 D91 -0.00119 0.00000 0.00000 0.00000 0.00000 -0.00119 D92 -3.14033 -0.00000 0.00000 -0.00000 -0.00000 -3.14033 D93 3.13330 0.00000 0.00000 -0.00000 -0.00000 3.13330 D94 -0.00583 0.00000 0.00000 -0.00000 -0.00000 -0.00583 D95 -0.00119 -0.00000 0.00000 -0.00000 -0.00000 -0.00119 D96 3.14154 -0.00000 0.00000 -0.00000 -0.00000 3.14154 D97 3.13796 0.00000 0.00000 -0.00000 -0.00000 3.13796 D98 -0.00250 -0.00000 0.00000 -0.00000 -0.00000 -0.00250 D99 0.00142 0.00000 0.00000 0.00000 0.00000 0.00142 D100 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14100 D101 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D102 -0.00054 0.00000 0.00000 0.00000 0.00000 -0.00054 D103 0.00073 0.00000 0.00000 0.00000 0.00000 0.00073 D104 3.14114 -0.00000 0.00000 -0.00000 -0.00000 3.14114 D105 -3.14003 0.00000 0.00000 0.00000 0.00000 -3.14003 D106 0.00038 -0.00000 0.00000 0.00000 0.00000 0.00038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000034 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-7.416645D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230418 5.330083 7.763596 2 9 0 -0.203584 7.355442 1.467822 3 9 0 3.054946 10.102378 4.835541 4 8 0 2.795741 5.892481 5.092400 5 1 0 1.848581 5.713664 5.056489 6 7 0 4.825369 6.250007 1.486280 7 7 0 4.794781 8.246440 2.543002 8 7 0 4.713262 7.233236 3.433528 9 7 0 1.924309 7.702738 8.770838 10 7 0 -0.168181 9.200035 15.905339 11 6 0 4.864254 7.603934 1.395706 12 6 0 4.719665 6.055148 2.783234 13 6 0 4.478089 7.503262 4.826038 14 6 0 2.992695 7.285279 5.184378 15 6 0 2.086298 8.055942 4.170267 16 6 0 1.291247 7.347099 3.270553 17 6 0 0.557314 8.048042 2.330706 18 6 0 0.529606 9.442652 2.312426 19 6 0 1.357726 10.111260 3.179563 20 6 0 2.141009 9.441475 4.067299 21 6 0 2.641617 7.810410 6.510102 22 6 0 2.259319 7.094468 7.629692 23 6 0 1.765544 5.490817 9.380486 24 6 0 1.654980 6.829082 9.751419 25 6 0 1.266452 7.316554 11.080808 26 6 0 1.070482 6.442319 12.152848 27 6 0 0.701258 6.922708 13.394992 28 6 0 0.523249 8.296111 13.582258 29 6 0 0.719688 9.179045 12.516704 30 6 0 1.088484 8.688656 11.278689 31 6 0 0.141661 8.795877 14.864532 32 1 0 4.952239 8.129950 0.460007 33 1 0 4.647777 5.110989 3.294404 34 1 0 1.281006 6.268628 3.235139 35 1 0 -0.185315 9.941275 1.667088 36 1 0 2.660972 8.883475 6.635187 37 1 0 1.585618 4.618595 9.986063 38 1 0 1.211452 5.378270 12.027271 39 1 0 0.551846 6.243780 14.221574 40 1 0 0.581586 10.239928 12.665828 41 1 0 1.242811 9.360572 10.447616 42 1 0 4.763431 8.531813 5.012634 43 1 0 5.075301 6.832086 5.440653 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.047213 0.000000 3 F 5.659342 5.431869 0.000000 4 O 2.787682 4.926842 4.225683 0.000000 5 H 2.760681 4.448073 4.556858 0.964561 0.000000 6 N 6.854541 5.149048 5.403028 4.153470 4.679244 7 N 6.506589 5.189753 3.424510 4.004587 4.627383 8 N 5.341909 5.296632 3.598281 2.868164 3.626224 9 N 2.595714 7.614630 4.745859 4.191340 4.214088 10 N 9.328333 14.554920 11.564740 11.689500 11.572366 11 C 7.256550 5.074439 4.620420 4.568738 5.105756 12 C 5.614808 5.259225 4.833562 3.010015 3.677964 13 C 4.289986 5.763464 2.963246 2.344325 3.189057 14 C 3.325090 4.902439 2.839298 1.409658 1.948160 15 C 4.512548 3.610743 2.359825 2.456462 2.515585 16 C 5.013764 2.341886 3.626484 2.774625 2.483606 17 C 6.301021 1.342844 4.090558 4.157398 3.813998 18 C 7.037133 2.367988 3.630247 5.046518 4.814035 19 C 6.680913 3.600317 2.371265 4.850251 4.806521 20 C 5.529389 4.075037 1.364650 3.751648 3.867892 21 C 2.809333 5.807474 2.868469 2.389997 2.671749 22 C 1.769695 6.640982 4.181845 2.858387 2.949017 23 C 1.690052 8.364481 6.601938 4.428354 4.330532 24 C 2.555302 8.505839 6.069615 4.887230 4.829494 25 C 3.984870 9.724814 7.068443 6.342534 6.261034 26 C 4.674190 10.799390 8.418854 7.288948 7.175980 27 C 6.048752 11.969268 9.429440 8.624457 8.503456 28 C 6.750450 12.172621 9.283164 9.111495 9.006346 29 C 6.299908 11.236358 8.081227 8.380440 8.302895 30 C 4.993987 9.984989 6.883294 7.000250 6.938595 31 C 8.172999 13.478348 10.524962 10.534154 10.421675 32 H 8.281906 5.310184 5.160958 5.578155 6.049693 33 H 5.085794 5.648865 5.461334 2.696952 3.362091 34 H 4.721141 2.551192 4.517277 2.425970 1.986817 35 H 8.016624 2.593563 4.534792 6.083765 5.787700 36 H 3.753036 6.102641 2.208997 3.368145 3.633177 37 H 2.421021 9.124254 7.665422 5.199531 5.056583 38 H 4.384009 10.835751 8.799809 7.132097 7.007868 39 H 6.734830 12.824378 10.452364 9.407460 9.271533 40 H 7.131417 11.590172 8.212784 9.008862 8.943958 41 H 4.942082 9.313931 5.943862 6.566399 6.536907 42 H 4.922908 6.214561 2.327436 3.293059 4.054656 43 H 3.968052 6.627511 3.891376 2.490086 3.436593 6 7 8 9 10 6 N 0.000000 7 N 2.259058 0.000000 8 N 2.184281 1.351394 0.000000 9 N 7.974419 6.879038 6.040328 0.000000 10 N 15.541798 14.286091 13.536723 7.584295 0.000000 11 C 1.357510 1.316787 2.076760 7.940126 15.440285 12 C 1.315764 2.205701 1.345666 6.810284 14.351690 13 C 3.584025 2.421747 1.437812 4.703512 12.133334 14 C 4.255163 3.338894 2.455308 3.765424 11.340037 15 C 4.238832 3.165464 2.849661 4.616953 12.004314 16 C 4.108194 3.689565 3.427785 5.548007 12.853059 17 C 4.707683 4.247418 4.376303 6.592663 13.642731 18 C 5.415633 4.435742 4.862240 6.832539 13.612975 19 C 5.459032 3.961832 4.427995 6.114274 12.849284 20 C 4.904377 3.285437 3.448836 5.019307 12.063575 21 C 5.695825 4.534768 3.753685 2.374247 9.904368 22 C 6.711128 5.799140 4.863012 1.335828 8.877641 23 C 8.500435 7.970002 6.862316 2.299885 7.750568 24 C 8.871258 7.989276 7.030802 1.340654 6.842227 25 C 10.288750 9.284822 8.388583 2.432668 5.374177 26 C 11.309812 10.463001 9.482718 3.708864 4.818763 27 C 12.620548 11.673683 10.743526 4.846349 3.499141 28 C 13.000287 11.836960 11.030985 5.046268 2.586864 29 C 12.128731 10.814382 10.111324 4.202630 3.503085 30 C 10.761162 9.499707 8.763779 2.821340 4.821474 31 C 14.401257 13.182318 12.410045 6.442507 1.158718 32 H 2.145581 2.092183 3.114969 8.855550 16.307117 33 H 2.144345 3.227579 2.127810 6.642722 14.104943 34 H 3.952387 4.091138 3.570744 5.754518 13.085384 35 H 6.226163 5.333015 5.869399 7.741112 14.257543 36 H 6.175031 4.658855 4.145576 2.549082 9.697425 37 H 9.241418 8.880268 7.717138 3.332180 7.687863 38 H 11.177334 10.536508 9.463402 4.063948 5.616822 39 H 13.433196 12.585794 11.605100 5.807129 3.477492 40 H 12.606009 11.144353 10.552076 4.838511 3.483958 41 H 10.139817 8.737317 8.109687 2.454473 5.639452 42 H 4.200672 2.486263 2.045090 4.782475 11.975740 43 H 4.004790 3.236583 2.078591 4.666574 11.941983 11 12 13 14 15 11 C 0.000000 12 C 2.084437 0.000000 13 C 3.453467 2.515639 0.000000 14 C 4.237724 3.203301 1.543477 0.000000 15 C 3.952156 3.586315 2.540896 1.563297 0.000000 16 C 4.043191 3.696033 3.549631 2.561537 1.394291 17 C 4.429581 4.636978 4.679309 3.828358 2.392036 18 C 4.796920 5.408645 5.066557 4.355362 2.792459 19 C 4.665251 5.283158 4.387390 3.831263 2.395129 20 C 4.234387 4.445841 3.129584 2.573405 1.390431 21 C 5.580304 4.613976 2.510586 1.468524 2.417332 22 C 6.775531 5.533683 3.598685 2.560042 3.594718 23 C 8.821790 7.250450 5.670170 4.725814 5.816282 24 C 8.984307 7.651593 5.716979 4.780739 5.730662 25 C 10.335761 9.075547 7.033606 6.144004 6.998173 26 C 11.465520 10.062609 8.149818 7.277710 8.207147 27 C 12.719176 11.380230 9.382348 8.532076 9.396707 28 C 12.955133 11.800455 9.640578 8.811602 9.543918 29 C 11.972259 10.977202 8.722394 7.906700 8.531822 30 C 10.635150 9.606956 7.384530 6.537287 7.205944 31 C 14.322460 13.207099 11.011213 10.203709 10.894789 32 H 1.077018 3.123504 4.436190 5.183914 4.688829 33 H 3.141129 1.076057 2.845640 3.322473 4.000132 34 H 4.243374 3.474790 3.778441 2.786214 2.171969 35 H 5.570903 6.356618 6.137606 5.433727 3.870479 36 H 5.826134 5.203383 2.912030 2.183831 2.662874 37 H 9.667261 7.985404 6.581303 5.669855 6.774181 38 H 11.459786 9.910496 8.188056 7.323571 8.346724 39 H 13.599624 12.175464 10.260496 9.418778 10.327984 40 H 12.341205 11.502249 9.172479 8.397350 8.899917 41 H 9.906447 9.041963 6.746759 5.922045 6.466734 42 H 3.735410 3.332568 1.083584 2.172291 2.846590 43 H 4.123334 2.791412 1.088527 2.146697 3.470712 16 17 18 19 20 16 C 0.000000 17 C 1.383217 0.000000 18 C 2.426819 1.395005 0.000000 19 C 2.766458 2.370251 1.372861 0.000000 20 C 2.396520 2.732306 2.382478 1.360228 0.000000 21 C 3.540174 4.676338 4.974464 4.246737 2.979642 22 C 4.472481 5.646714 6.064586 5.451381 4.267679 23 C 6.403282 7.595961 8.191583 7.743788 6.631638 24 C 6.511703 7.599850 7.964662 7.351894 6.274555 25 C 7.810354 8.809213 9.052500 8.381431 7.380341 26 C 8.930987 9.965749 10.301867 9.698633 8.690055 27 C 10.150490 11.122298 11.366743 10.721604 9.768465 28 C 10.383723 11.254337 11.328005 10.592788 9.719230 29 C 9.443199 10.249882 10.209452 9.405228 8.572132 30 C 8.122262 8.986597 9.015250 8.227523 7.326574 31 C 11.740564 12.562993 12.574744 11.821486 10.999746 32 H 4.681333 4.777194 4.971350 4.923626 4.757695 33 H 4.033242 5.127073 6.056973 5.986679 5.063038 34 H 1.079101 2.123215 3.389754 3.843800 3.391025 35 H 3.388375 2.139210 1.084526 2.167361 3.379733 36 H 3.944282 4.863320 4.851976 3.891946 2.678763 37 H 7.254617 8.451214 9.125317 8.749272 7.655090 38 H 8.975676 10.078638 10.552835 10.035164 8.985257 39 H 11.031269 12.026975 12.331306 11.727440 10.763828 40 H 9.856128 10.565022 10.384184 9.518832 8.775193 41 H 7.454304 8.250871 8.166806 7.307621 6.443737 42 H 4.061336 5.011805 5.103531 4.177754 2.932276 43 H 4.392452 5.618053 6.104441 5.448474 4.159938 21 22 23 24 25 21 C 0.000000 22 C 1.382826 0.000000 23 C 3.793036 2.425034 0.000000 24 C 3.527406 2.222022 1.393115 0.000000 25 C 4.798575 3.597958 2.544307 1.468283 0.000000 26 C 6.015041 4.722030 3.012384 2.501616 1.397126 27 C 7.207961 5.974590 4.393093 3.767488 2.414540 28 C 7.398565 6.315926 5.202678 4.255386 2.787317 29 C 6.453389 5.531618 4.953049 3.747518 2.414461 30 C 5.091460 4.150598 3.779915 2.472142 1.397675 31 C 8.775957 7.728012 6.605692 5.683514 4.215462 32 H 6.484191 7.728417 9.833361 9.944572 11.271559 33 H 4.653199 5.332320 6.744770 7.321319 8.770744 34 H 3.867006 4.577249 6.213297 6.551021 7.915357 35 H 5.998909 7.045083 9.116410 8.856006 9.880025 36 H 1.080505 2.085884 4.455175 3.865677 4.915636 37 H 4.835817 3.483720 1.076972 2.223988 2.929047 38 H 6.196759 4.835499 2.706502 2.735155 2.157721 39 H 8.141761 6.862364 5.047390 4.641311 3.394984 40 H 6.931035 6.170200 5.894852 4.613006 3.395210 41 H 4.456868 3.756223 4.048089 2.657633 2.139977 42 H 2.695353 3.896861 6.108446 5.917588 7.108336 43 H 2.832606 3.576380 5.317497 5.502846 6.823004 26 27 28 29 30 26 C 0.000000 27 C 1.382035 0.000000 28 C 2.404001 1.397495 0.000000 29 C 2.783004 2.421319 1.397700 0.000000 30 C 2.410499 2.783389 2.404165 1.381727 0.000000 31 C 3.708796 2.445702 1.428146 2.448107 3.710288 32 H 12.435379 13.669019 13.850524 12.821038 11.501506 33 H 9.645802 10.994507 11.532417 10.818029 9.445479 34 H 8.921885 10.197379 10.571081 9.743359 8.401923 35 H 11.125236 12.142548 12.049061 10.913944 9.776220 36 H 6.239670 7.306165 7.292232 6.200660 4.906403 37 H 2.878592 4.208542 5.252178 5.286935 4.299236 38 H 1.080668 2.125146 3.377189 3.863582 3.396197 39 H 2.141969 1.080049 2.149792 3.398608 3.863415 40 H 3.863159 3.398522 2.149807 1.080178 2.141855 41 H 3.384334 3.863093 3.387746 2.141900 1.079801 42 H 8.305812 9.452744 9.564159 8.548791 7.265898 43 H 7.825858 9.078104 9.441942 8.634238 7.309188 31 32 33 34 35 31 C 0.000000 32 H 15.201166 0.000000 33 H 12.951885 4.152184 0.000000 34 H 11.955245 4.964255 3.560728 0.000000 35 H 13.251089 5.579642 7.024144 4.254083 0.000000 36 H 8.606783 6.629521 5.416629 4.505781 5.822568 37 H 6.582868 10.696237 7.375470 6.956320 10.033567 38 H 4.568867 12.464622 9.388435 8.837373 11.406373 39 H 2.663615 14.570581 11.724458 11.010634 13.108394 40 H 2.667043 13.135321 11.430813 10.256623 11.029487 41 H 4.586999 10.725046 8.990060 7.847382 8.914843 42 H 10.885328 4.574227 3.829846 4.517608 6.137536 43 H 10.816967 5.148439 2.784121 4.424754 7.181986 36 37 38 39 40 36 H 0.000000 37 H 5.529373 0.000000 38 H 6.592582 2.209895 0.000000 39 H 8.304798 4.652899 2.449318 0.000000 40 H 6.521690 6.307821 4.943704 4.288407 0.000000 41 H 4.095536 4.776704 4.284276 4.943136 2.476075 42 H 2.678932 7.081438 8.471511 10.381576 8.886892 43 H 3.385867 6.143141 7.773444 9.895066 9.165698 41 42 43 41 H 0.000000 42 H 6.528448 0.000000 43 H 6.793445 1.780319 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3366377 0.0584630 0.0557307 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.4823507602 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.4471047789 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-47478.chk" B after Tr= -0.000001 0.000001 -0.000000 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1145. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3431 1155. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1145. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 1759 1274. Error on total polarization charges = 0.00602 SCF Done: E(RPW6B95D3) = -1756.79213802 A.U. after 4 cycles NFock= 4 Conv=0.48D-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 -0.000000574 -0.000000087 -0.000000110 2 9 -0.000000982 0.000001120 0.000000381 3 9 0.000000472 -0.000000111 0.000000050 4 8 -0.000000813 -0.000000082 -0.000000219 5 1 -0.000000899 0.000000240 -0.000000070 6 7 -0.000001320 -0.000000468 -0.000000532 7 7 -0.000000533 -0.000000526 -0.000000413 8 7 -0.000000680 -0.000000576 -0.000000442 9 7 0.000000344 -0.000000079 0.000000134 10 7 0.000002031 0.000000129 0.000000506 11 6 -0.000000921 -0.000000487 -0.000000472 12 6 -0.000001197 -0.000000554 -0.000000542 13 6 -0.000000376 -0.000000611 -0.000000399 14 6 -0.000000418 -0.000000165 -0.000000190 15 6 -0.000000293 0.000000188 0.000000059 16 6 -0.000000698 0.000000517 0.000000108 17 6 -0.000000637 0.000000864 0.000000300 18 6 -0.000000203 0.000000787 0.000000386 19 6 0.000000156 0.000000542 0.000000286 20 6 0.000000090 0.000000187 0.000000126 21 6 0.000000005 -0.000000124 -0.000000045 22 6 -0.000000072 -0.000000095 -0.000000069 23 6 -0.000000256 -0.000000001 -0.000000059 24 6 0.000000222 -0.000000061 0.000000006 25 6 0.000000618 -0.000000030 0.000000126 26 6 0.000000525 0.000000004 0.000000061 27 6 0.000000884 -0.000000040 0.000000174 28 6 0.000001351 0.000000058 0.000000314 29 6 0.000001460 0.000000115 0.000000311 30 6 0.000001095 0.000000012 0.000000238 31 6 0.000001697 0.000000132 0.000000489 32 1 -0.000000907 -0.000000445 -0.000000433 33 1 -0.000001392 -0.000000538 -0.000000586 34 1 -0.000001034 0.000000531 0.000000054 35 1 -0.000000122 0.000001098 0.000000551 36 1 0.000000365 -0.000000121 0.000000007 37 1 -0.000000403 0.000000017 -0.000000129 38 1 0.000000154 -0.000000021 0.000000016 39 1 0.000000799 0.000000016 0.000000192 40 1 0.000001814 0.000000124 0.000000457 41 1 0.000001163 0.000000055 0.000000282 42 1 -0.000000027 -0.000000688 -0.000000370 43 1 -0.000000485 -0.000000826 -0.000000534 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002031 RMS 0.000000593 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 0.000000022 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 Trust test= 0.00D+00 RLast= 2.07D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 0 -1 1 0 Eigenvalues --- 0.00085 0.00351 0.00552 0.00665 0.01096 Eigenvalues --- 0.01197 0.01463 0.01527 0.01615 0.01841 Eigenvalues --- 0.01858 0.01882 0.01975 0.02090 0.02121 Eigenvalues --- 0.02123 0.02131 0.02182 0.02188 0.02217 Eigenvalues --- 0.02227 0.02233 0.02254 0.02259 0.02276 Eigenvalues --- 0.02308 0.02370 0.02430 0.02508 0.02526 Eigenvalues --- 0.02592 0.03441 0.04322 0.05323 0.05452 Eigenvalues --- 0.05611 0.06237 0.06385 0.07228 0.07483 Eigenvalues --- 0.08117 0.08146 0.09310 0.12727 0.13102 Eigenvalues --- 0.15456 0.15737 0.15847 0.15916 0.15983 Eigenvalues --- 0.16001 0.16005 0.16010 0.16038 0.16122 Eigenvalues --- 0.16226 0.16613 0.19873 0.21687 0.22057 Eigenvalues --- 0.22857 0.23065 0.23318 0.23480 0.23668 Eigenvalues --- 0.23930 0.24318 0.24804 0.24915 0.24936 Eigenvalues --- 0.25165 0.25822 0.25873 0.26268 0.26613 Eigenvalues --- 0.27599 0.31275 0.32886 0.34233 0.34694 Eigenvalues --- 0.34928 0.35423 0.35518 0.35799 0.35863 Eigenvalues --- 0.35884 0.35945 0.35981 0.36073 0.36272 Eigenvalues --- 0.36448 0.36550 0.37146 0.38683 0.39896 Eigenvalues --- 0.40590 0.41170 0.41760 0.42316 0.43009 Eigenvalues --- 0.43833 0.44829 0.45076 0.46143 0.46322 Eigenvalues --- 0.46796 0.47257 0.47489 0.47647 0.49548 Eigenvalues --- 0.49850 0.51427 0.52339 0.52713 0.53657 Eigenvalues --- 0.53994 0.54472 0.54655 0.56115 0.57066 Eigenvalues --- 0.60968 0.67481 1.28701 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 80 79 78 77 76 75 74 73 72 71 RFO step: Lambda=-7.38958175D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.51208460D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002518 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34424 0.00000 0.00000 -0.00000 -0.00000 3.34424 R2 3.19374 -0.00000 0.00000 -0.00000 -0.00000 3.19374 R3 2.53761 -0.00000 0.00000 0.00000 0.00000 2.53761 R4 2.57882 0.00000 0.00000 0.00000 0.00000 2.57882 R5 1.82276 -0.00000 0.00000 0.00000 0.00000 1.82276 R6 2.66387 -0.00000 0.00000 0.00000 0.00000 2.66387 R7 2.56532 -0.00000 0.00000 0.00000 0.00000 2.56532 R8 2.48643 0.00000 0.00000 0.00000 0.00000 2.48643 R9 2.55376 0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48837 0.00000 0.00000 0.00000 0.00000 2.48837 R11 2.54294 0.00000 0.00000 0.00000 0.00000 2.54294 R12 2.71707 0.00000 0.00000 0.00000 0.00000 2.71707 R13 2.52435 0.00000 0.00000 0.00000 0.00000 2.52435 R14 2.53347 -0.00000 0.00000 -0.00000 -0.00000 2.53347 R15 2.18966 0.00000 0.00000 0.00000 0.00000 2.18966 R16 2.03527 0.00000 0.00000 0.00000 0.00000 2.03527 R17 2.03345 -0.00000 0.00000 -0.00000 -0.00000 2.03345 R18 2.91675 0.00000 0.00000 0.00000 0.00000 2.91675 R19 2.04768 0.00000 0.00000 0.00000 0.00000 2.04768 R20 2.05702 0.00000 0.00000 0.00000 0.00000 2.05702 R21 2.95420 0.00000 0.00000 -0.00000 -0.00000 2.95420 R22 2.77511 0.00000 0.00000 0.00000 0.00000 2.77511 R23 2.63483 0.00000 0.00000 -0.00000 -0.00000 2.63483 R24 2.62753 0.00000 0.00000 0.00000 0.00000 2.62753 R25 2.61390 0.00000 0.00000 0.00000 0.00000 2.61390 R26 2.03921 -0.00000 0.00000 -0.00000 -0.00000 2.03921 R27 2.63618 -0.00000 0.00000 -0.00000 -0.00000 2.63618 R28 2.59433 0.00000 0.00000 0.00000 0.00000 2.59433 R29 2.04946 -0.00000 0.00000 -0.00000 -0.00000 2.04946 R30 2.57046 0.00000 0.00000 0.00000 0.00000 2.57046 R31 2.61316 0.00000 0.00000 -0.00000 -0.00000 2.61316 R32 2.04186 0.00000 0.00000 -0.00000 -0.00000 2.04186 R33 2.63261 -0.00000 0.00000 0.00000 0.00000 2.63261 R34 2.03518 -0.00000 0.00000 -0.00000 -0.00000 2.03518 R35 2.77465 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1.95894 0.00000 0.00000 0.00000 0.00000 1.95894 A9 2.01197 -0.00000 0.00000 -0.00000 -0.00000 2.01197 A10 2.15007 0.00000 0.00000 0.00000 0.00000 2.15007 A11 2.12112 0.00000 0.00000 0.00000 0.00000 2.12112 A12 1.92524 -0.00000 0.00000 -0.00000 -0.00000 1.92524 A13 2.21875 0.00000 0.00000 -0.00000 -0.00000 2.21875 A14 2.13919 -0.00000 0.00000 0.00000 0.00000 2.13919 A15 1.93450 0.00000 0.00000 0.00000 0.00000 1.93450 A16 1.87756 -0.00000 0.00000 -0.00000 -0.00000 1.87756 A17 1.91910 -0.00000 0.00000 0.00000 0.00000 1.91910 A18 1.92570 -0.00000 0.00000 -0.00000 -0.00000 1.92570 A19 1.88581 -0.00000 0.00000 -0.00000 -0.00000 1.88581 A20 1.92151 0.00000 0.00000 0.00000 0.00000 1.92151 A21 1.83263 -0.00000 0.00000 -0.00000 -0.00000 1.83263 A22 1.94308 -0.00000 0.00000 0.00000 0.00000 1.94308 A23 1.95931 0.00000 0.00000 -0.00000 -0.00000 1.95931 A24 1.91532 -0.00000 0.00000 -0.00000 -0.00000 1.91532 A25 1.97051 -0.00000 0.00000 -0.00000 -0.00000 1.97051 A26 1.84494 0.00000 0.00000 0.00000 0.00000 1.84495 A27 2.09276 0.00000 0.00000 -0.00000 -0.00000 2.09276 A28 2.11351 0.00000 0.00000 0.00000 0.00000 2.11351 A29 2.07288 -0.00000 0.00000 -0.00000 -0.00000 2.07288 A30 2.07531 0.00000 0.00000 0.00000 0.00000 2.07531 A31 2.13493 -0.00000 0.00000 -0.00000 -0.00000 2.13493 A32 2.07045 -0.00000 0.00000 0.00000 0.00000 2.07045 A33 2.06678 -0.00000 0.00000 -0.00000 -0.00000 2.06678 A34 2.08972 -0.00000 0.00000 -0.00000 -0.00000 2.08972 A35 2.12474 0.00000 0.00000 0.00000 0.00000 2.12474 A36 2.05626 0.00000 0.00000 -0.00000 -0.00000 2.05626 A37 2.07205 -0.00000 0.00000 0.00000 0.00000 2.07205 A38 2.15264 -0.00000 0.00000 0.00000 0.00000 2.15264 A39 2.11738 0.00000 0.00000 0.00000 0.00000 2.11738 A40 2.05698 0.00000 0.00000 0.00000 0.00000 2.05698 A41 2.11133 -0.00000 0.00000 -0.00000 -0.00000 2.11133 A42 2.11337 -0.00000 0.00000 -0.00000 -0.00000 2.11337 A43 2.22921 0.00000 0.00000 -0.00000 -0.00000 2.22921 A44 2.04357 -0.00000 0.00000 0.00000 0.00000 2.04357 A45 2.01020 -0.00000 0.00000 -0.00000 -0.00000 2.01020 A46 1.96628 -0.00000 0.00000 -0.00000 -0.00000 1.96628 A47 2.19193 0.00000 0.00000 0.00000 0.00000 2.19193 A48 2.12377 -0.00000 0.00000 -0.00000 -0.00000 2.12377 A49 1.94758 0.00000 0.00000 0.00000 0.00000 1.94758 A50 2.10236 -0.00000 0.00000 -0.00000 -0.00000 2.10236 A51 2.23321 -0.00000 0.00000 0.00000 0.00000 2.23321 A52 1.99908 0.00000 0.00000 -0.00000 -0.00000 1.99908 A53 2.09328 -0.00000 0.00000 -0.00000 -0.00000 2.09328 A54 2.19076 -0.00000 0.00000 0.00000 0.00000 2.19076 A55 2.12246 -0.00000 0.00000 0.00000 0.00000 2.12246 A56 2.08037 0.00000 0.00000 -0.00000 -0.00000 2.08037 A57 2.08036 0.00000 0.00000 -0.00000 -0.00000 2.08036 A58 2.10554 0.00000 0.00000 0.00000 0.00000 2.10554 A59 2.10442 -0.00000 0.00000 0.00000 0.00000 2.10442 A60 2.07321 -0.00000 0.00000 -0.00000 -0.00000 2.07321 A61 2.08986 -0.00000 0.00000 0.00000 0.00000 2.08986 A62 2.10170 0.00000 0.00000 -0.00000 -0.00000 2.10170 A63 2.09162 -0.00000 0.00000 -0.00000 -0.00000 2.09162 A64 2.09527 -0.00000 0.00000 -0.00000 -0.00000 2.09527 A65 2.09238 0.00000 0.00000 0.00000 0.00000 2.09238 A66 2.09554 0.00000 0.00000 0.00000 0.00000 2.09554 A67 2.09022 -0.00000 0.00000 -0.00000 -0.00000 2.09022 A68 2.09117 -0.00000 0.00000 -0.00000 -0.00000 2.09117 A69 2.10179 0.00000 0.00000 0.00000 0.00000 2.10179 A70 2.10512 0.00000 0.00000 0.00000 0.00000 2.10512 A71 2.07568 0.00000 0.00000 -0.00000 -0.00000 2.07568 A72 2.10239 -0.00000 0.00000 -0.00000 -0.00000 2.10239 A73 3.14039 -0.00000 0.00000 -0.00000 -0.00000 3.14039 A74 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D1 -0.00331 0.00000 0.00000 -0.00000 -0.00000 -0.00331 D2 3.08612 -0.00000 0.00000 -0.00000 -0.00000 3.08612 D3 -0.00231 -0.00000 0.00000 0.00000 0.00000 -0.00231 D4 3.13036 0.00000 0.00000 0.00000 0.00000 3.13036 D5 -2.86311 -0.00000 0.00000 -0.00000 -0.00000 -2.86312 D6 -0.79163 -0.00000 0.00000 -0.00000 -0.00000 -0.79163 D7 1.27285 0.00000 0.00000 -0.00000 -0.00000 1.27285 D8 0.00408 0.00000 0.00000 0.00000 0.00000 0.00408 D9 3.13865 -0.00000 0.00000 -0.00000 -0.00000 3.13865 D10 -0.01312 -0.00000 0.00000 -0.00000 -0.00000 -0.01312 D11 3.13016 0.00000 0.00000 0.00000 0.00000 3.13016 D12 -0.01427 -0.00000 0.00000 -0.00000 -0.00000 -0.01427 D13 -3.02741 -0.00000 0.00000 -0.00000 -0.00000 -3.02741 D14 0.00631 0.00000 0.00000 0.00000 0.00000 0.00631 D15 -3.12838 0.00000 0.00000 0.00000 0.00000 -3.12838 D16 0.01816 0.00000 0.00000 0.00000 0.00000 0.01816 D17 -3.12503 -0.00000 0.00000 -0.00000 -0.00000 -3.12503 D18 3.01664 0.00000 0.00000 0.00000 0.00000 3.01664 D19 -0.12655 0.00000 0.00000 0.00000 0.00000 -0.12655 D20 1.74106 0.00000 0.00000 0.00000 0.00000 1.74106 D21 -0.36561 -0.00000 0.00000 0.00000 0.00000 -0.36561 D22 -2.45820 0.00000 0.00000 0.00000 0.00000 -2.45820 D23 -1.24411 -0.00000 0.00000 -0.00000 -0.00000 -1.24411 D24 2.93240 -0.00000 0.00000 0.00000 0.00000 2.93240 D25 0.83981 0.00000 0.00000 0.00000 0.00000 0.83981 D26 0.00822 -0.00000 0.00000 -0.00000 -0.00000 0.00822 D27 -3.08352 0.00000 0.00000 0.00000 0.00000 -3.08352 D28 -0.01022 -0.00000 0.00000 0.00000 0.00000 -0.01022 D29 -3.14069 -0.00000 0.00000 -0.00000 -0.00000 -3.14069 D30 1.21083 -0.00000 0.00000 -0.00000 -0.00000 1.21083 D31 -0.87924 0.00000 0.00000 -0.00000 -0.00000 -0.87924 D32 -2.93236 -0.00000 0.00000 -0.00000 -0.00000 -2.93236 D33 -2.99446 0.00000 0.00000 -0.00000 -0.00000 -2.99446 D34 1.19865 0.00000 0.00000 -0.00000 -0.00000 1.19865 D35 -0.85447 -0.00000 0.00000 -0.00000 -0.00000 -0.85447 D36 -0.89297 -0.00000 0.00000 -0.00000 -0.00000 -0.89297 D37 -2.98304 -0.00000 0.00000 -0.00000 -0.00000 -2.98305 D38 1.24702 -0.00000 0.00000 -0.00000 -0.00000 1.24702 D39 -0.07081 -0.00000 0.00000 -0.00000 -0.00000 -0.07082 D40 -3.11477 0.00000 0.00000 -0.00000 -0.00000 -3.11477 D41 1.95042 -0.00000 0.00000 -0.00001 -0.00001 1.95042 D42 -1.09354 -0.00000 0.00000 -0.00000 -0.00000 -1.09354 D43 -2.20288 -0.00000 0.00000 -0.00001 -0.00001 -2.20289 D44 1.03634 -0.00000 0.00000 -0.00000 -0.00000 1.03634 D45 0.08882 -0.00000 0.00000 0.00001 0.00001 0.08883 D46 -3.02962 -0.00000 0.00000 0.00000 0.00000 -3.02962 D47 -1.97871 0.00000 0.00000 0.00001 0.00001 -1.97870 D48 1.18604 -0.00000 0.00000 0.00001 0.00001 1.18604 D49 2.21044 0.00000 0.00000 0.00001 0.00001 2.21045 D50 -0.90800 -0.00000 0.00000 0.00001 0.00001 -0.90799 D51 -3.07612 0.00000 0.00000 0.00000 0.00000 -3.07612 D52 -0.01163 0.00000 0.00000 0.00000 0.00000 -0.01163 D53 -0.02989 0.00000 0.00000 -0.00000 -0.00000 -0.02989 D54 3.03459 -0.00000 0.00000 0.00000 0.00000 3.03459 D55 0.05172 -0.00000 0.00000 -0.00000 -0.00000 0.05172 D56 3.13505 -0.00000 0.00000 -0.00000 -0.00000 3.13504 D57 -2.99332 -0.00000 0.00000 -0.00000 -0.00000 -2.99332 D58 0.09000 -0.00000 0.00000 -0.00000 -0.00000 0.09000 D59 3.13999 -0.00000 0.00000 -0.00000 -0.00000 3.13999 D60 -0.06866 -0.00000 0.00000 0.00000 0.00000 -0.06866 D61 0.07263 -0.00000 0.00000 -0.00000 -0.00000 0.07263 D62 -3.13603 0.00000 0.00000 0.00000 0.00000 -3.13603 D63 -3.10264 0.00000 0.00000 -0.00000 -0.00000 -3.10264 D64 0.10829 -0.00000 0.00000 -0.00000 -0.00000 0.10828 D65 0.10687 -0.00000 0.00000 -0.00000 -0.00000 0.10687 D66 -2.96539 -0.00000 0.00000 -0.00000 -0.00000 -2.96539 D67 -0.04617 0.00000 0.00000 0.00000 0.00000 -0.04617 D68 3.02264 0.00000 0.00000 0.00000 0.00000 3.02264 D69 3.03001 -0.00000 0.00000 -0.00000 -0.00000 3.03001 D70 -0.05150 -0.00000 0.00000 0.00000 0.00000 -0.05150 D71 0.09394 -0.00000 0.00000 -0.00000 -0.00000 0.09393 D72 -3.10423 -0.00000 0.00000 -0.00001 -0.00001 -3.10423 D73 -3.07043 -0.00000 0.00000 -0.00000 -0.00000 -3.07043 D74 0.01459 -0.00000 0.00000 -0.00000 -0.00000 0.01459 D75 0.00763 0.00000 0.00000 -0.00000 -0.00000 0.00762 D76 3.13737 0.00000 0.00000 0.00000 0.00000 3.13738 D77 -3.12421 -0.00000 0.00000 -0.00001 -0.00001 -3.12421 D78 0.00554 0.00000 0.00000 -0.00000 -0.00000 0.00554 D79 -3.06105 -0.00000 0.00000 -0.00004 -0.00004 -3.06109 D80 0.08039 -0.00000 0.00000 -0.00004 -0.00004 0.08035 D81 0.09298 -0.00000 0.00000 -0.00004 -0.00004 0.09294 D82 -3.04877 -0.00000 0.00000 -0.00004 -0.00004 -3.04881 D83 -3.13844 -0.00000 0.00000 -0.00000 -0.00000 -3.13844 D84 0.01037 -0.00000 0.00000 -0.00000 -0.00000 0.01037 D85 0.00331 0.00000 0.00000 -0.00000 -0.00000 0.00330 D86 -3.13107 0.00000 0.00000 -0.00000 -0.00000 -3.13107 D87 3.13867 0.00000 0.00000 0.00000 0.00000 3.13867 D88 -0.00176 0.00000 0.00000 0.00000 0.00000 -0.00176 D89 -0.00307 0.00000 0.00000 0.00000 0.00000 -0.00307 D90 3.13968 -0.00000 0.00000 0.00000 0.00000 3.13969 D91 -0.00119 -0.00000 0.00000 0.00000 0.00000 -0.00119 D92 -3.14033 0.00000 0.00000 -0.00000 -0.00000 -3.14033 D93 3.13330 -0.00000 0.00000 0.00000 0.00000 3.13331 D94 -0.00583 -0.00000 0.00000 0.00000 0.00000 -0.00583 D95 -0.00119 0.00000 0.00000 0.00000 0.00000 -0.00119 D96 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 D97 3.13796 -0.00000 0.00000 0.00000 0.00000 3.13796 D98 -0.00250 0.00000 0.00000 0.00000 0.00000 -0.00250 D99 0.00142 0.00000 0.00000 -0.00000 -0.00000 0.00142 D100 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D101 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D102 -0.00054 -0.00000 0.00000 0.00000 0.00000 -0.00054 D103 0.00073 -0.00000 0.00000 -0.00000 -0.00000 0.00073 D104 3.14114 0.00000 0.00000 0.00000 0.00000 3.14114 D105 -3.14003 -0.00000 0.00000 -0.00000 -0.00000 -3.14003 D106 0.00038 0.00000 0.00000 -0.00000 -0.00000 0.00038 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 0.000025 0.000004 NO Predicted change in Energy=-4.198634D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230421 5.330085 7.763598 2 9 0 -0.203563 7.355423 1.467792 3 9 0 3.054914 10.102384 4.835542 4 8 0 2.795736 5.892484 5.092400 5 1 0 1.848576 5.713662 5.056487 6 7 0 4.825385 6.250012 1.486292 7 7 0 4.794779 8.246447 2.543009 8 7 0 4.713260 7.233245 3.433537 9 7 0 1.924296 7.702738 8.770838 10 7 0 -0.168156 9.200034 15.905351 11 6 0 4.864263 7.603939 1.395715 12 6 0 4.719673 6.055155 2.783246 13 6 0 4.478076 7.503274 4.826045 14 6 0 2.992681 7.285284 5.184377 15 6 0 2.086287 8.055940 4.170258 16 6 0 1.291251 7.347091 3.270537 17 6 0 0.557321 8.048028 2.330683 18 6 0 0.529603 9.442638 2.312401 19 6 0 1.357710 10.111253 3.179547 20 6 0 2.140988 9.441473 4.067292 21 6 0 2.641596 7.810414 6.510100 22 6 0 2.259307 7.094470 7.629692 23 6 0 1.765552 5.490817 9.380489 24 6 0 1.654977 6.829081 9.751421 25 6 0 1.266452 7.316552 11.080811 26 6 0 1.070449 6.442314 12.152842 27 6 0 0.701231 6.922703 13.394988 28 6 0 0.523261 8.296110 13.582265 29 6 0 0.719733 9.179047 12.516720 30 6 0 1.088522 8.688658 11.278703 31 6 0 0.141680 8.795876 14.864541 32 1 0 4.952251 8.129953 0.460015 33 1 0 4.647787 5.110998 3.294419 34 1 0 1.281018 6.268620 3.235124 35 1 0 -0.185314 9.941256 1.667056 36 1 0 2.660942 8.883479 6.635184 37 1 0 1.585640 4.618593 9.986069 38 1 0 1.211385 5.378262 12.027256 39 1 0 0.551792 6.243772 14.221563 40 1 0 0.581662 10.239933 12.665852 41 1 0 1.242875 9.360577 10.447637 42 1 0 4.763411 8.531827 5.012640 43 1 0 5.075288 6.832103 5.440665 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.047230 0.000000 3 F 5.659341 5.431870 0.000000 4 O 2.787682 4.926842 4.225684 0.000000 5 H 2.760685 4.448077 4.556857 0.964561 0.000000 6 N 6.854536 5.149038 5.403038 4.153470 4.679247 7 N 6.506586 5.189744 3.424521 4.004587 4.627384 8 N 5.341904 5.296625 3.598290 2.868164 3.626226 9 N 2.595714 7.614650 4.745856 4.191340 4.214090 10 N 9.328334 14.554963 11.564734 11.689501 11.572374 11 C 7.256546 5.074428 4.620431 4.568737 5.105758 12 C 5.614802 5.259218 4.833570 3.010015 3.677966 13 C 4.289980 5.763460 2.963251 2.344325 3.189057 14 C 3.325090 4.902438 2.839298 1.409658 1.948159 15 C 4.512555 3.610743 2.359825 2.456462 2.515586 16 C 5.013776 2.341886 3.626484 2.774625 2.483610 17 C 6.301035 1.342844 4.090558 4.157397 3.814002 18 C 7.037146 2.367988 3.630247 5.046518 4.814038 19 C 6.680921 3.600317 2.371265 4.850251 4.806522 20 C 5.529394 4.075037 1.364651 3.751648 3.867892 21 C 2.809333 5.807480 2.868467 2.389997 2.671748 22 C 1.769695 6.640997 4.181843 2.858387 2.949019 23 C 1.690052 8.364505 6.601936 4.428355 4.330537 24 C 2.555302 8.505864 6.069613 4.887230 4.829497 25 C 3.984870 9.724844 7.068440 6.342534 6.261038 26 C 4.674191 10.799406 8.418853 7.288948 7.175979 27 C 6.048752 11.969290 9.429438 8.624457 8.503456 28 C 6.750451 12.172659 9.283159 9.111496 9.006352 29 C 6.299909 11.236409 8.081219 8.380441 8.302906 30 C 4.993988 9.985038 6.883287 7.000251 6.938606 31 C 8.173001 13.478389 10.524957 10.534155 10.421682 32 H 8.281904 5.310172 5.160970 5.578155 6.049695 33 H 5.085786 5.648859 5.461341 2.696953 3.362093 34 H 4.721154 2.551193 4.517277 2.425969 1.986823 35 H 8.016639 2.593563 4.534792 6.083765 5.787703 36 H 3.753036 6.102646 2.208994 3.368145 3.633175 37 H 2.421020 9.124282 7.665419 5.199531 5.056588 38 H 4.384009 10.835752 8.799811 7.132098 7.007862 39 H 6.734830 12.824391 10.452363 9.407460 9.271531 40 H 7.131417 11.590234 8.212774 9.008863 8.943972 41 H 4.942083 9.313992 5.943852 6.566400 6.536923 42 H 4.922902 6.214556 2.327440 3.293059 4.054656 43 H 3.968040 6.627508 3.891379 2.490086 3.436593 6 7 8 9 10 6 N 0.000000 7 N 2.259058 0.000000 8 N 2.184281 1.351394 0.000000 9 N 7.974418 6.879037 6.040325 0.000000 10 N 15.541793 14.286085 13.536713 7.584294 0.000000 11 C 1.357510 1.316787 2.076761 7.940126 15.440281 12 C 1.315764 2.205701 1.345666 6.810280 14.351681 13 C 3.584025 2.421747 1.437812 4.703507 12.133321 14 C 4.255164 3.338895 2.455308 3.765424 11.340037 15 C 4.238833 3.165464 2.849661 4.616961 12.004326 16 C 4.108189 3.689559 3.427780 5.548021 12.853084 17 C 4.707678 4.247411 4.376298 6.592680 13.642764 18 C 5.415631 4.435738 4.862237 6.832556 13.613008 19 C 5.459035 3.961833 4.427997 6.114286 12.849306 20 C 4.904382 3.285442 3.448840 5.019313 12.063585 21 C 5.695826 4.534770 3.753685 2.374247 9.904367 22 C 6.711127 5.799139 4.863009 1.335828 8.877640 23 C 8.500430 7.969998 6.862309 2.299885 7.750569 24 C 8.871255 7.989274 7.030797 1.340654 6.842227 25 C 10.288746 9.284819 8.388577 2.432668 5.374178 26 C 11.309811 10.463003 9.482717 3.708865 4.818763 27 C 12.620546 11.673683 10.743524 4.846349 3.499142 28 C 13.000282 11.836955 11.030976 5.046267 2.586864 29 C 12.128724 10.814372 10.111310 4.202628 3.503085 30 C 10.761155 9.499697 8.763765 2.821337 4.821474 31 C 14.401252 13.182312 12.410036 6.442506 1.158718 32 H 2.145581 2.092183 3.114969 8.855552 16.307116 33 H 2.144345 3.227579 2.127810 6.642717 14.104933 34 H 3.952378 4.091129 3.570736 5.754532 13.085410 35 H 6.226159 5.333009 5.869395 7.741133 14.257586 36 H 6.175034 4.658859 4.145579 2.549081 9.697422 37 H 9.241411 8.880262 7.717129 3.332180 7.687867 38 H 11.177337 10.536515 9.463408 4.063950 5.616822 39 H 13.433196 12.585797 11.605101 5.807130 3.477492 40 H 12.605999 11.144339 10.552057 4.838508 3.483959 41 H 10.139807 8.737303 8.109667 2.454469 5.639452 42 H 4.200672 2.486263 2.045090 4.782470 11.975726 43 H 4.004791 3.236583 2.078591 4.666563 11.941961 11 12 13 14 15 11 C 0.000000 12 C 2.084437 0.000000 13 C 3.453467 2.515640 0.000000 14 C 4.237726 3.203302 1.543477 0.000000 15 C 3.952157 3.586316 2.540895 1.563297 0.000000 16 C 4.043185 3.696029 3.549627 2.561536 1.394291 17 C 4.429575 4.636974 4.679306 3.828358 2.392036 18 C 4.796917 5.408643 5.066555 4.355362 2.792460 19 C 4.665254 5.283160 4.387390 3.831263 2.395129 20 C 4.234392 4.445845 3.129585 2.573405 1.390431 21 C 5.580306 4.613976 2.510585 1.468525 2.417335 22 C 6.775531 5.533680 3.598680 2.560042 3.594724 23 C 8.821786 7.250443 5.670162 4.725814 5.816290 24 C 8.984306 7.651587 5.716971 4.780739 5.730671 25 C 10.335759 9.075541 7.033598 6.144004 6.998183 26 C 11.465521 10.062607 8.149817 7.277712 8.207153 27 C 12.719177 11.380227 9.382345 8.532077 9.396714 28 C 12.955130 11.800447 9.640567 8.811602 9.543930 29 C 11.972253 10.977191 8.722376 7.906698 8.531838 30 C 10.635144 9.606944 7.384512 6.537285 7.205960 31 C 14.322457 13.207091 11.011201 10.203709 10.894801 32 H 1.077018 3.123505 4.436190 5.183915 4.688830 33 H 3.141129 1.076057 2.845640 3.322475 4.000133 34 H 4.243365 3.474782 3.778436 2.786213 2.171969 35 H 5.570898 6.356615 6.137603 5.433727 3.870479 36 H 5.826138 5.203385 2.912032 2.183832 2.662876 37 H 9.667256 7.985395 6.581293 5.669854 6.774190 38 H 11.459791 9.910499 8.188064 7.323575 8.346726 39 H 13.599626 12.175463 10.260498 9.418780 10.327989 40 H 12.341196 11.502235 9.172455 8.397347 8.899935 41 H 9.906438 9.041948 6.746733 5.922041 6.466754 42 H 3.735410 3.332568 1.083584 2.172291 2.846589 43 H 4.123334 2.791413 1.088527 2.146697 3.470711 16 17 18 19 20 16 C 0.000000 17 C 1.383218 0.000000 18 C 2.426819 1.395005 0.000000 19 C 2.766457 2.370251 1.372862 0.000000 20 C 2.396520 2.732306 2.382478 1.360228 0.000000 21 C 3.540179 4.676343 4.974469 4.246741 2.979644 22 C 4.472491 5.646726 6.064598 5.451389 4.267683 23 C 6.403299 7.595980 8.191601 7.743800 6.631645 24 C 6.511719 7.599870 7.964682 7.351907 6.274562 25 C 7.810373 8.809237 9.052524 8.381447 7.380350 26 C 8.930998 9.965763 10.301880 9.698642 8.690060 27 C 10.150504 11.122315 11.366761 10.721615 9.768471 28 C 10.383745 11.254368 11.328035 10.592808 9.719239 29 C 9.443229 10.249923 10.209493 9.405254 8.572145 30 C 8.122292 8.986637 9.015290 8.227549 7.326587 31 C 11.740588 12.563026 12.574776 11.821507 10.999756 32 H 4.681328 4.777187 4.971347 4.923629 4.757702 33 H 4.033240 5.127070 6.056972 5.986681 5.063042 34 H 1.079101 2.123216 3.389754 3.843800 3.391025 35 H 3.388375 2.139210 1.084526 2.167361 3.379733 36 H 3.944286 4.863324 4.851980 3.891949 2.678765 37 H 7.254635 8.451236 9.125338 8.749286 7.655097 38 H 8.975678 10.078640 10.552838 10.035167 8.985259 39 H 11.031277 12.026986 12.331317 11.727448 10.763832 40 H 9.856165 10.565072 10.384235 9.518865 8.775208 41 H 7.454343 8.250921 8.166857 7.307656 6.443754 42 H 4.061332 5.011801 5.103528 4.177752 2.932276 43 H 4.392449 5.618050 6.104440 5.448474 4.159938 21 22 23 24 25 21 C 0.000000 22 C 1.382826 0.000000 23 C 3.793035 2.425034 0.000000 24 C 3.527406 2.222022 1.393115 0.000000 25 C 4.798575 3.597958 2.544308 1.468283 0.000000 26 C 6.015043 4.722031 3.012384 2.501616 1.397126 27 C 7.207962 5.974591 4.393094 3.767489 2.414540 28 C 7.398564 6.315926 5.202679 4.255386 2.787317 29 C 6.453386 5.531617 4.953051 3.747518 2.414461 30 C 5.091456 4.150597 3.779917 2.472142 1.397675 31 C 8.775956 7.728012 6.605694 5.683515 4.215462 32 H 6.484193 7.728417 9.833359 9.944572 11.271559 33 H 4.653199 5.332316 6.744761 7.321312 8.770736 34 H 3.867011 4.577260 6.213314 6.551038 7.915377 35 H 5.998916 7.045097 9.116433 8.856030 9.880055 36 H 1.080505 2.085884 4.455175 3.865676 4.915635 37 H 4.835816 3.483720 1.076972 2.223989 2.929048 38 H 6.196763 4.835502 2.706500 2.735156 2.157721 39 H 8.141763 6.862366 5.047390 4.641311 3.394985 40 H 6.931030 6.170198 5.894854 4.613006 3.395210 41 H 4.456863 3.756220 4.048091 2.657633 2.139977 42 H 2.695352 3.896857 6.108438 5.917581 7.108328 43 H 2.832603 3.576371 5.317482 5.502832 6.822988 26 27 28 29 30 26 C 0.000000 27 C 1.382035 0.000000 28 C 2.404001 1.397495 0.000000 29 C 2.783004 2.421319 1.397700 0.000000 30 C 2.410499 2.783389 2.404165 1.381727 0.000000 31 C 3.708797 2.445703 1.428147 2.448108 3.710288 32 H 12.435382 13.669021 13.850523 12.821034 11.501502 33 H 9.645798 10.994502 11.532408 10.818016 9.445466 34 H 8.921895 10.197393 10.571104 9.743390 8.401953 35 H 11.125253 12.142570 12.049099 10.913995 9.776269 36 H 6.239672 7.306166 7.292230 6.200654 4.906397 37 H 2.878591 4.208542 5.252181 5.286939 4.299239 38 H 1.080668 2.125146 3.377189 3.863581 3.396197 39 H 2.141969 1.080049 2.149792 3.398608 3.863415 40 H 3.863159 3.398522 2.149807 1.080178 2.141855 41 H 3.384333 3.863093 3.387746 2.141899 1.079801 42 H 8.305813 9.452743 9.564147 8.548768 7.265876 43 H 7.825854 9.078096 9.441923 8.634208 7.309158 31 32 33 34 35 31 C 0.000000 32 H 15.201164 0.000000 33 H 12.951875 4.152184 0.000000 34 H 11.955269 4.964246 3.560722 0.000000 35 H 13.251130 5.579636 7.024142 4.254083 0.000000 36 H 8.606780 6.629525 5.416630 4.505784 5.822574 37 H 6.582872 10.696234 7.375459 6.956338 10.033593 38 H 4.568866 12.464628 9.388437 8.837374 11.406377 39 H 2.663615 14.570584 11.724455 11.010642 13.108408 40 H 2.667043 13.135316 11.430797 10.256660 11.029551 41 H 4.586999 10.725040 8.990044 7.847420 8.914905 42 H 10.885315 4.574227 3.829847 4.517603 6.137532 43 H 10.816946 5.148439 2.784122 4.424750 7.181984 36 37 38 39 40 36 H 0.000000 37 H 5.529372 0.000000 38 H 6.592587 2.209889 0.000000 39 H 8.304801 4.652898 2.449317 0.000000 40 H 6.521682 6.307826 4.943704 4.288407 0.000000 41 H 4.095526 4.776709 4.284276 4.943136 2.476075 42 H 2.678934 7.081428 8.471523 10.381580 8.886862 43 H 3.385866 6.143123 7.773454 9.895065 9.165659 41 42 43 41 H 0.000000 42 H 6.528415 0.000000 43 H 6.793404 1.780319 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3366383 0.0584629 0.0557306 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.4818963498 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.4466503708 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-47478.chk" B after Tr= 0.000027 -0.000016 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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 3182. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 2589 2459. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 3182. Iteration 1 A^-1*A deviation from orthogonality is 1.98D-15 for 2426 2203. Error on total polarization charges = 0.00602 SCF Done: E(RPW6B95D3) = -1756.79213802 A.U. after 5 cycles NFock= 5 Conv=0.43D-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 -0.000000580 -0.000000084 -0.000000212 2 9 -0.000000979 0.000001141 0.000000408 3 9 0.000000430 -0.000000163 0.000000001 4 8 -0.000000875 -0.000000043 -0.000000214 5 1 -0.000000926 0.000000211 -0.000000091 6 7 -0.000001349 -0.000000483 -0.000000529 7 7 -0.000000514 -0.000000535 -0.000000368 8 7 -0.000000736 -0.000000574 -0.000000437 9 7 0.000000336 -0.000000028 -0.000000020 10 7 0.000002018 0.000000125 0.000000485 11 6 -0.000000929 -0.000000508 -0.000000436 12 6 -0.000001161 -0.000000497 -0.000000560 13 6 -0.000000383 -0.000000562 -0.000000424 14 6 -0.000000295 -0.000000227 -0.000000095 15 6 -0.000000346 0.000000310 0.000000016 16 6 -0.000000702 0.000000500 0.000000137 17 6 -0.000000642 0.000000711 0.000000265 18 6 -0.000000161 0.000000889 0.000000418 19 6 0.000000201 0.000000493 0.000000343 20 6 0.000000132 0.000000210 0.000000123 21 6 0.000000002 -0.000000132 -0.000000093 22 6 0.000000017 -0.000000064 -0.000000004 23 6 -0.000000238 -0.000000048 -0.000000076 24 6 0.000000261 -0.000000040 0.000000028 25 6 0.000000620 0.000000028 0.000000141 26 6 0.000000515 -0.000000009 0.000000137 27 6 0.000000890 0.000000052 0.000000217 28 6 0.000001349 0.000000069 0.000000313 29 6 0.000001438 0.000000055 0.000000352 30 6 0.000001072 0.000000063 0.000000277 31 6 0.000001728 0.000000094 0.000000412 32 1 -0.000000921 -0.000000446 -0.000000429 33 1 -0.000001402 -0.000000549 -0.000000584 34 1 -0.000001036 0.000000525 0.000000069 35 1 -0.000000159 0.000001109 0.000000550 36 1 0.000000365 -0.000000141 -0.000000007 37 1 -0.000000454 -0.000000048 -0.000000096 38 1 0.000000166 -0.000000063 0.000000010 39 1 0.000000806 0.000000018 0.000000177 40 1 0.000001798 0.000000104 0.000000443 41 1 0.000001143 0.000000049 0.000000273 42 1 -0.000000015 -0.000000694 -0.000000371 43 1 -0.000000484 -0.000000819 -0.000000546 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002018 RMS 0.000000593 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 0.000000024 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= -2.00D-11 DEPred=-4.20D-12 R= 4.77D+00 Trust test= 4.77D+00 RLast= 8.58D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 ITU= -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 0 -1 1 ITU= 0 Eigenvalues --- 0.00090 0.00356 0.00555 0.00668 0.01088 Eigenvalues --- 0.01193 0.01460 0.01528 0.01620 0.01841 Eigenvalues --- 0.01851 0.01883 0.01974 0.02090 0.02121 Eigenvalues --- 0.02123 0.02145 0.02182 0.02188 0.02218 Eigenvalues --- 0.02227 0.02234 0.02254 0.02260 0.02282 Eigenvalues --- 0.02308 0.02372 0.02430 0.02508 0.02526 Eigenvalues --- 0.02592 0.03442 0.04320 0.05313 0.05451 Eigenvalues --- 0.05611 0.06253 0.06384 0.07213 0.07483 Eigenvalues --- 0.08113 0.08144 0.09307 0.12728 0.13101 Eigenvalues --- 0.15438 0.15728 0.15846 0.15914 0.15983 Eigenvalues --- 0.16001 0.16005 0.16011 0.16037 0.16121 Eigenvalues --- 0.16222 0.16597 0.19831 0.21586 0.22056 Eigenvalues --- 0.22867 0.23070 0.23326 0.23478 0.23666 Eigenvalues --- 0.23927 0.24313 0.24800 0.24913 0.24935 Eigenvalues --- 0.25163 0.25825 0.25874 0.26270 0.26608 Eigenvalues --- 0.27593 0.31270 0.32886 0.34237 0.34687 Eigenvalues --- 0.34928 0.35422 0.35517 0.35800 0.35861 Eigenvalues --- 0.35884 0.35945 0.35982 0.36073 0.36272 Eigenvalues --- 0.36448 0.36547 0.37122 0.38670 0.39873 Eigenvalues --- 0.40538 0.41164 0.41766 0.42310 0.43010 Eigenvalues --- 0.43801 0.44822 0.45062 0.46144 0.46323 Eigenvalues --- 0.46780 0.47257 0.47486 0.47650 0.49531 Eigenvalues --- 0.49855 0.51411 0.52338 0.52708 0.53625 Eigenvalues --- 0.53994 0.54471 0.54647 0.56103 0.57064 Eigenvalues --- 0.60951 0.67475 1.28698 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 81 80 79 78 77 76 75 74 73 72 RFO step: Lambda=-1.13155470D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.01138327D-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 3.34424 0.00000 0.00000 0.00000 0.00000 3.34424 R2 3.19374 0.00000 0.00000 0.00000 0.00000 3.19374 R3 2.53761 -0.00000 0.00000 -0.00000 -0.00000 2.53761 R4 2.57882 -0.00000 0.00000 -0.00000 -0.00000 2.57882 R5 1.82276 0.00000 0.00000 0.00000 0.00000 1.82276 R6 2.66387 -0.00000 0.00000 -0.00000 -0.00000 2.66387 R7 2.56532 -0.00000 0.00000 -0.00000 -0.00000 2.56532 R8 2.48643 -0.00000 0.00000 -0.00000 -0.00000 2.48643 R9 2.55376 -0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48837 0.00000 0.00000 0.00000 0.00000 2.48837 R11 2.54294 -0.00000 0.00000 -0.00000 -0.00000 2.54294 R12 2.71707 -0.00000 0.00000 -0.00000 -0.00000 2.71707 R13 2.52435 -0.00000 0.00000 -0.00000 -0.00000 2.52435 R14 2.53347 0.00000 0.00000 0.00000 0.00000 2.53347 R15 2.18966 -0.00000 0.00000 -0.00000 -0.00000 2.18966 R16 2.03527 -0.00000 0.00000 0.00000 0.00000 2.03527 R17 2.03345 0.00000 0.00000 0.00000 0.00000 2.03345 R18 2.91675 -0.00000 0.00000 -0.00000 -0.00000 2.91675 R19 2.04768 0.00000 0.00000 0.00000 0.00000 2.04768 R20 2.05702 -0.00000 0.00000 0.00000 0.00000 2.05702 R21 2.95420 0.00000 0.00000 0.00000 0.00000 2.95420 R22 2.77511 -0.00000 0.00000 -0.00000 -0.00000 2.77511 R23 2.63483 0.00000 0.00000 0.00000 0.00000 2.63483 R24 2.62753 -0.00000 0.00000 -0.00000 -0.00000 2.62753 R25 2.61390 -0.00000 0.00000 -0.00000 -0.00000 2.61390 R26 2.03921 0.00000 0.00000 0.00000 0.00000 2.03921 R27 2.63618 0.00000 0.00000 0.00000 0.00000 2.63618 R28 2.59433 0.00000 0.00000 -0.00000 -0.00000 2.59433 R29 2.04946 0.00000 0.00000 0.00000 0.00000 2.04946 R30 2.57046 -0.00000 0.00000 -0.00000 -0.00000 2.57046 R31 2.61316 -0.00000 0.00000 0.00000 0.00000 2.61316 R32 2.04186 -0.00000 0.00000 0.00000 0.00000 2.04186 R33 2.63261 0.00000 0.00000 -0.00000 -0.00000 2.63261 R34 2.03518 0.00000 0.00000 0.00000 0.00000 2.03518 R35 2.77465 0.00000 0.00000 -0.00000 -0.00000 2.77465 R36 2.64018 0.00000 0.00000 -0.00000 -0.00000 2.64018 R37 2.64122 0.00000 0.00000 -0.00000 -0.00000 2.64122 R38 2.61167 -0.00000 0.00000 0.00000 0.00000 2.61167 R39 2.04217 0.00000 0.00000 0.00000 0.00000 2.04217 R40 2.64088 -0.00000 0.00000 -0.00000 -0.00000 2.64088 R41 2.04100 -0.00000 0.00000 0.00000 0.00000 2.04100 R42 2.64127 -0.00000 0.00000 -0.00000 -0.00000 2.64127 R43 2.69881 -0.00000 0.00000 -0.00000 -0.00000 2.69881 R44 2.61109 -0.00000 0.00000 -0.00000 -0.00000 2.61109 R45 2.04124 -0.00000 0.00000 -0.00000 -0.00000 2.04124 R46 2.04053 -0.00000 0.00000 0.00000 0.00000 2.04053 A1 1.55286 -0.00000 0.00000 -0.00000 -0.00000 1.55286 A2 1.89948 0.00000 0.00000 0.00000 0.00000 1.89948 A3 1.78828 -0.00000 0.00000 -0.00000 -0.00000 1.78828 A4 1.78391 -0.00000 0.00000 -0.00000 -0.00000 1.78391 A5 1.91521 0.00000 0.00000 0.00000 0.00000 1.91521 A6 2.10281 -0.00000 0.00000 0.00000 0.00000 2.10281 A7 2.25650 0.00000 0.00000 -0.00000 -0.00000 2.25650 A8 1.95894 -0.00000 0.00000 -0.00000 -0.00000 1.95894 A9 2.01197 0.00000 0.00000 0.00000 0.00000 2.01197 A10 2.15007 -0.00000 0.00000 -0.00000 -0.00000 2.15007 A11 2.12112 -0.00000 0.00000 -0.00000 -0.00000 2.12112 A12 1.92524 0.00000 0.00000 0.00000 0.00000 1.92524 A13 2.21875 -0.00000 0.00000 -0.00000 -0.00000 2.21875 A14 2.13919 -0.00000 0.00000 -0.00000 -0.00000 2.13919 A15 1.93450 -0.00000 0.00000 -0.00000 -0.00000 1.93450 A16 1.87756 0.00000 0.00000 0.00000 0.00000 1.87756 A17 1.91910 0.00000 0.00000 -0.00000 -0.00000 1.91910 A18 1.92570 0.00000 0.00000 0.00000 0.00000 1.92570 A19 1.88581 0.00000 0.00000 0.00000 0.00000 1.88581 A20 1.92151 -0.00000 0.00000 -0.00000 -0.00000 1.92151 A21 1.83263 0.00000 0.00000 0.00000 0.00000 1.83263 A22 1.94308 0.00000 0.00000 -0.00000 -0.00000 1.94308 A23 1.95931 -0.00000 0.00000 0.00000 0.00000 1.95931 A24 1.91532 -0.00000 0.00000 0.00000 0.00000 1.91532 A25 1.97051 0.00000 0.00000 0.00000 0.00000 1.97051 A26 1.84495 -0.00000 0.00000 -0.00000 -0.00000 1.84494 A27 2.09276 -0.00000 0.00000 -0.00000 -0.00000 2.09276 A28 2.11351 -0.00000 0.00000 -0.00000 -0.00000 2.11351 A29 2.07288 0.00000 0.00000 0.00000 0.00000 2.07288 A30 2.07531 -0.00000 0.00000 -0.00000 -0.00000 2.07531 A31 2.13493 0.00000 0.00000 0.00000 0.00000 2.13493 A32 2.07045 0.00000 0.00000 -0.00000 -0.00000 2.07045 A33 2.06678 0.00000 0.00000 0.00000 0.00000 2.06678 A34 2.08972 0.00000 0.00000 0.00000 0.00000 2.08972 A35 2.12474 -0.00000 0.00000 -0.00000 -0.00000 2.12474 A36 2.05626 0.00000 0.00000 0.00000 0.00000 2.05626 A37 2.07205 -0.00000 0.00000 -0.00000 -0.00000 2.07205 A38 2.15264 -0.00000 0.00000 -0.00000 -0.00000 2.15264 A39 2.11738 -0.00000 0.00000 -0.00000 -0.00000 2.11738 A40 2.05698 -0.00000 0.00000 -0.00000 -0.00000 2.05698 A41 2.11133 0.00000 0.00000 0.00000 0.00000 2.11133 A42 2.11337 -0.00000 0.00000 -0.00000 -0.00000 2.11337 A43 2.22921 -0.00000 0.00000 0.00000 0.00000 2.22921 A44 2.04357 0.00000 0.00000 -0.00000 -0.00000 2.04357 A45 2.01020 0.00000 0.00000 0.00000 0.00000 2.01020 A46 1.96628 0.00000 0.00000 0.00000 0.00000 1.96628 A47 2.19193 -0.00000 0.00000 -0.00000 -0.00000 2.19193 A48 2.12377 0.00000 0.00000 0.00000 0.00000 2.12377 A49 1.94758 -0.00000 0.00000 -0.00000 -0.00000 1.94758 A50 2.10236 0.00000 0.00000 0.00000 0.00000 2.10236 A51 2.23321 0.00000 0.00000 -0.00000 -0.00000 2.23321 A52 1.99908 -0.00000 0.00000 0.00000 0.00000 1.99908 A53 2.09328 -0.00000 0.00000 0.00000 0.00000 2.09328 A54 2.19076 0.00000 0.00000 -0.00000 -0.00000 2.19076 A55 2.12246 0.00000 0.00000 -0.00000 -0.00000 2.12246 A56 2.08037 -0.00000 0.00000 0.00000 0.00000 2.08037 A57 2.08036 -0.00000 0.00000 0.00000 0.00000 2.08036 A58 2.10554 -0.00000 0.00000 -0.00000 -0.00000 2.10554 A59 2.10442 0.00000 0.00000 -0.00000 -0.00000 2.10442 A60 2.07321 0.00000 0.00000 0.00000 0.00000 2.07321 A61 2.08986 -0.00000 0.00000 -0.00000 -0.00000 2.08986 A62 2.10170 0.00000 0.00000 0.00000 0.00000 2.10170 A63 2.09162 0.00000 0.00000 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1.03634 D45 0.08883 0.00000 0.00000 -0.00001 -0.00001 0.08882 D46 -3.02962 0.00000 0.00000 -0.00000 -0.00000 -3.02962 D47 -1.97870 -0.00000 0.00000 -0.00001 -0.00001 -1.97871 D48 1.18604 0.00000 0.00000 -0.00001 -0.00001 1.18604 D49 2.21045 -0.00000 0.00000 -0.00001 -0.00001 2.21045 D50 -0.90799 0.00000 0.00000 -0.00000 -0.00000 -0.90800 D51 -3.07612 -0.00000 0.00000 -0.00000 -0.00000 -3.07612 D52 -0.01163 -0.00000 0.00000 -0.00000 -0.00000 -0.01163 D53 -0.02989 -0.00000 0.00000 0.00000 0.00000 -0.02989 D54 3.03459 0.00000 0.00000 -0.00000 -0.00000 3.03459 D55 0.05172 0.00000 0.00000 0.00000 0.00000 0.05172 D56 3.13504 0.00000 0.00000 0.00000 0.00000 3.13505 D57 -2.99332 0.00000 0.00000 0.00000 0.00000 -2.99332 D58 0.09000 0.00000 0.00000 0.00000 0.00000 0.09000 D59 3.13999 0.00000 0.00000 0.00000 0.00000 3.13999 D60 -0.06866 0.00000 0.00000 -0.00000 -0.00000 -0.06866 D61 0.07263 0.00000 0.00000 0.00000 0.00000 0.07263 D62 -3.13603 -0.00000 0.00000 -0.00000 -0.00000 -3.13603 D63 -3.10264 -0.00000 0.00000 0.00000 0.00000 -3.10264 D64 0.10828 0.00000 0.00000 0.00000 0.00000 0.10828 D65 0.10687 0.00000 0.00000 0.00000 0.00000 0.10687 D66 -2.96539 0.00000 0.00000 0.00000 0.00000 -2.96539 D67 -0.04617 -0.00000 0.00000 -0.00000 -0.00000 -0.04617 D68 3.02264 -0.00000 0.00000 -0.00000 -0.00000 3.02264 D69 3.03001 0.00000 0.00000 0.00000 0.00000 3.03001 D70 -0.05150 -0.00000 0.00000 -0.00000 -0.00000 -0.05150 D71 0.09393 0.00000 0.00000 0.00000 0.00000 0.09394 D72 -3.10423 0.00000 0.00000 0.00001 0.00001 -3.10423 D73 -3.07043 0.00000 0.00000 -0.00000 -0.00000 -3.07043 D74 0.01459 0.00000 0.00000 0.00000 0.00000 0.01459 D75 0.00762 -0.00000 0.00000 0.00000 0.00000 0.00763 D76 3.13738 -0.00000 0.00000 -0.00000 -0.00000 3.13737 D77 -3.12421 0.00000 0.00000 0.00001 0.00001 -3.12421 D78 0.00554 -0.00000 0.00000 0.00000 0.00000 0.00554 D79 -3.06109 0.00000 0.00000 0.00005 0.00005 -3.06103 D80 0.08035 0.00000 0.00000 0.00005 0.00005 0.08041 D81 0.09294 0.00000 0.00000 0.00006 0.00006 0.09299 D82 -3.04881 0.00000 0.00000 0.00006 0.00006 -3.04875 D83 -3.13844 0.00000 0.00000 0.00000 0.00000 -3.13844 D84 0.01037 0.00000 0.00000 0.00001 0.00001 0.01038 D85 0.00330 -0.00000 0.00000 0.00000 0.00000 0.00331 D86 -3.13107 -0.00000 0.00000 0.00001 0.00001 -3.13106 D87 3.13867 -0.00000 0.00000 -0.00000 -0.00000 3.13867 D88 -0.00176 -0.00000 0.00000 -0.00000 -0.00000 -0.00176 D89 -0.00307 -0.00000 0.00000 -0.00000 -0.00000 -0.00307 D90 3.13969 0.00000 0.00000 -0.00000 -0.00000 3.13968 D91 -0.00119 0.00000 0.00000 -0.00000 -0.00000 -0.00119 D92 -3.14033 -0.00000 0.00000 0.00000 0.00000 -3.14033 D93 3.13331 0.00000 0.00000 -0.00000 -0.00000 3.13330 D94 -0.00583 -0.00000 0.00000 -0.00000 -0.00000 -0.00583 D95 -0.00119 -0.00000 0.00000 -0.00000 -0.00000 -0.00119 D96 3.14154 -0.00000 0.00000 -0.00000 -0.00000 3.14154 D97 3.13796 0.00000 0.00000 -0.00000 -0.00000 3.13796 D98 -0.00250 -0.00000 0.00000 -0.00000 -0.00000 -0.00250 D99 0.00142 -0.00000 0.00000 0.00000 0.00000 0.00142 D100 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14100 D101 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D102 -0.00054 0.00000 0.00000 -0.00000 -0.00000 -0.00054 D103 0.00073 0.00000 0.00000 0.00000 0.00000 0.00073 D104 3.14114 -0.00000 0.00000 -0.00000 -0.00000 3.14114 D105 -3.14003 0.00000 0.00000 0.00000 0.00000 -3.14003 D106 0.00038 -0.00000 0.00000 0.00000 0.00000 0.00038 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 0.000033 0.000004 NO Predicted change in Energy=-7.526848D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230412 5.330083 7.763595 2 9 0 -0.203582 7.355449 1.467819 3 9 0 3.054950 10.102378 4.835542 4 8 0 2.795737 5.892481 5.092399 5 1 0 1.848576 5.713666 5.056488 6 7 0 4.825367 6.250004 1.486281 7 7 0 4.794783 8.246437 2.543003 8 7 0 4.713262 7.233233 3.433529 9 7 0 1.924309 7.702738 8.770838 10 7 0 -0.168179 9.200034 15.905341 11 6 0 4.864256 7.603931 1.395707 12 6 0 4.719662 6.055144 2.783235 13 6 0 4.478088 7.503259 4.826039 14 6 0 2.992693 7.285278 5.184378 15 6 0 2.086299 8.055943 4.170266 16 6 0 1.291248 7.347102 3.270551 17 6 0 0.557317 8.048047 2.330704 18 6 0 0.529611 9.442657 2.312424 19 6 0 1.357732 10.111264 3.179563 20 6 0 2.141012 9.441476 4.067299 21 6 0 2.641616 7.810410 6.510102 22 6 0 2.259317 7.094468 7.629692 23 6 0 1.765539 5.490817 9.380486 24 6 0 1.654978 6.829082 9.751419 25 6 0 1.266451 7.316554 11.080808 26 6 0 1.070498 6.442321 12.152852 27 6 0 0.701275 6.922709 13.394996 28 6 0 0.523250 8.296111 13.582258 29 6 0 0.719673 9.179043 12.516700 30 6 0 1.088468 8.688655 11.278686 31 6 0 0.141662 8.795876 14.864533 32 1 0 4.952241 8.129947 0.460008 33 1 0 4.647772 5.110986 3.294405 34 1 0 1.281005 6.268631 3.235137 35 1 0 -0.185308 9.941281 1.667086 36 1 0 2.660973 8.883475 6.635188 37 1 0 1.585610 4.618595 9.986062 38 1 0 1.211482 5.378273 12.027278 39 1 0 0.551875 6.243782 14.221582 40 1 0 0.581559 10.239925 12.665822 41 1 0 1.242784 9.360570 10.447610 42 1 0 4.763432 8.531809 5.012635 43 1 0 5.075298 6.832081 5.440654 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.047214 0.000000 3 F 5.659342 5.431870 0.000000 4 O 2.787682 4.926842 4.225684 0.000000 5 H 2.760682 4.448072 4.556858 0.964561 0.000000 6 N 6.854540 5.149047 5.403028 4.153470 4.679244 7 N 6.506589 5.189752 3.424510 4.004587 4.627383 8 N 5.341909 5.296631 3.598282 2.868164 3.626224 9 N 2.595714 7.614632 4.745859 4.191340 4.214089 10 N 9.328332 14.554923 11.564741 11.689500 11.572367 11 C 7.256549 5.074438 4.620421 4.568737 5.105755 12 C 5.614808 5.259224 4.833563 3.010015 3.677964 13 C 4.289986 5.763464 2.963246 2.344325 3.189057 14 C 3.325090 4.902439 2.839298 1.409658 1.948159 15 C 4.512549 3.610743 2.359825 2.456462 2.515585 16 C 5.013765 2.341886 3.626484 2.774625 2.483606 17 C 6.301022 1.342844 4.090558 4.157397 3.813998 18 C 7.037134 2.367988 3.630247 5.046518 4.814035 19 C 6.680914 3.600317 2.371265 4.850251 4.806521 20 C 5.529390 4.075037 1.364650 3.751648 3.867892 21 C 2.809333 5.807474 2.868469 2.389997 2.671749 22 C 1.769695 6.640984 4.181845 2.858387 2.949018 23 C 1.690052 8.364483 6.601938 4.428354 4.330533 24 C 2.555302 8.505841 6.069615 4.887230 4.829494 25 C 3.984870 9.724817 7.068443 6.342534 6.261035 26 C 4.674190 10.799399 8.418854 7.288948 7.175983 27 C 6.048751 11.969276 9.429440 8.624457 8.503458 28 C 6.750449 12.172624 9.283165 9.111495 9.006346 29 C 6.299908 11.236355 8.081229 8.380440 8.302893 30 C 4.993987 9.984986 6.883296 7.000250 6.938593 31 C 8.172999 13.478352 10.524963 10.534154 10.421676 32 H 8.281906 5.310183 5.160958 5.578155 6.049692 33 H 5.085793 5.648864 5.461335 2.696952 3.362091 34 H 4.721142 2.551192 4.517277 2.425969 1.986817 35 H 8.016625 2.593563 4.534792 6.083765 5.787700 36 H 3.753036 6.102642 2.208997 3.368145 3.633177 37 H 2.421021 9.124256 7.665422 5.199531 5.056583 38 H 4.384008 10.835765 8.799807 7.132097 7.007873 39 H 6.734829 12.824390 10.452363 9.407460 9.271537 40 H 7.131416 11.590165 8.212787 9.008862 8.943955 41 H 4.942082 9.313921 5.943865 6.566398 6.536902 42 H 4.922907 6.214561 2.327436 3.293059 4.054656 43 H 3.968052 6.627511 3.891376 2.490086 3.436593 6 7 8 9 10 6 N 0.000000 7 N 2.259058 0.000000 8 N 2.184281 1.351394 0.000000 9 N 7.974419 6.879038 6.040328 0.000000 10 N 15.541798 14.286092 13.536723 7.584295 0.000000 11 C 1.357510 1.316787 2.076760 7.940126 15.440285 12 C 1.315764 2.205701 1.345666 6.810283 14.351689 13 C 3.584025 2.421747 1.437812 4.703512 12.133333 14 C 4.255163 3.338894 2.455308 3.765424 11.340038 15 C 4.238831 3.165463 2.849661 4.616954 12.004316 16 C 4.108193 3.689565 3.427785 5.548009 12.853061 17 C 4.707682 4.247417 4.376303 6.592665 13.642734 18 C 5.415632 4.435741 4.862239 6.832541 13.612978 19 C 5.459032 3.961831 4.427995 6.114276 12.849287 20 C 4.904377 3.285437 3.448836 5.019308 12.063577 21 C 5.695825 4.534768 3.753685 2.374247 9.904368 22 C 6.711128 5.799140 4.863012 1.335828 8.877641 23 C 8.500434 7.970001 6.862315 2.299885 7.750567 24 C 8.871258 7.989276 7.030801 1.340654 6.842227 25 C 10.288749 9.284822 8.388583 2.432668 5.374177 26 C 11.309809 10.462998 9.482714 3.708863 4.818763 27 C 12.620546 11.673680 10.743523 4.846349 3.499142 28 C 13.000286 11.836960 11.030984 5.046268 2.586864 29 C 12.128733 10.814385 10.111327 4.202631 3.503085 30 C 10.761163 9.499709 8.763781 2.821340 4.821474 31 C 14.401257 13.182318 12.410045 6.442507 1.158718 32 H 2.145581 2.092183 3.114969 8.855550 16.307118 33 H 2.144345 3.227579 2.127810 6.642722 14.104943 34 H 3.952386 4.091137 3.570743 5.754519 13.085386 35 H 6.226162 5.333014 5.869398 7.741115 14.257547 36 H 6.175031 4.658855 4.145576 2.549082 9.697425 37 H 9.241418 8.880268 7.717138 3.332180 7.687862 38 H 11.177330 10.536502 9.463395 4.063946 5.616823 39 H 13.433193 12.585790 11.605095 5.807128 3.477492 40 H 12.606012 11.144358 10.552080 4.838512 3.483958 41 H 10.139820 8.737322 8.109692 2.454475 5.639452 42 H 4.200672 2.486263 2.045090 4.782475 11.975740 43 H 4.004790 3.236583 2.078591 4.666573 11.941982 11 12 13 14 15 11 C 0.000000 12 C 2.084437 0.000000 13 C 3.453467 2.515639 0.000000 14 C 4.237724 3.203301 1.543477 0.000000 15 C 3.952156 3.586315 2.540896 1.563297 0.000000 16 C 4.043190 3.696033 3.549630 2.561537 1.394291 17 C 4.429580 4.636978 4.679309 3.828358 2.392036 18 C 4.796919 5.408644 5.066556 4.355362 2.792459 19 C 4.665251 5.283157 4.387390 3.831263 2.395129 20 C 4.234387 4.445841 3.129584 2.573405 1.390431 21 C 5.580304 4.613976 2.510586 1.468524 2.417333 22 C 6.775531 5.533682 3.598684 2.560042 3.594719 23 C 8.821790 7.250450 5.670170 4.725814 5.816283 24 C 8.984307 7.651592 5.716978 4.780739 5.730663 25 C 10.335761 9.075546 7.033606 6.144003 6.998174 26 C 11.465518 10.062606 8.149813 7.277709 8.207150 27 C 12.719174 11.380227 9.382344 8.532075 9.396710 28 C 12.955133 11.800454 9.640578 8.811602 9.543920 29 C 11.972261 10.977204 8.722397 7.906701 8.531822 30 C 10.635152 9.606957 7.384534 6.537288 7.205944 31 C 14.322461 13.207099 11.011213 10.203709 10.894790 32 H 1.077018 3.123504 4.436190 5.183914 4.688829 33 H 3.141129 1.076057 2.845640 3.322473 4.000132 34 H 4.243373 3.474789 3.778441 2.786214 2.171969 35 H 5.570902 6.356617 6.137605 5.433727 3.870479 36 H 5.826134 5.203383 2.912030 2.183831 2.662874 37 H 9.667261 7.985404 6.581303 5.669855 6.774182 38 H 11.459782 9.910490 8.188048 7.323569 8.346727 39 H 13.599621 12.175460 10.260490 9.418777 10.327988 40 H 12.341209 11.502253 9.172485 8.397352 8.899915 41 H 9.906451 9.041967 6.746766 5.922046 6.466731 42 H 3.735410 3.332568 1.083584 2.172291 2.846590 43 H 4.123334 2.791412 1.088527 2.146697 3.470712 16 17 18 19 20 16 C 0.000000 17 C 1.383217 0.000000 18 C 2.426819 1.395005 0.000000 19 C 2.766458 2.370251 1.372861 0.000000 20 C 2.396520 2.732307 2.382478 1.360228 0.000000 21 C 3.540175 4.676339 4.974465 4.246738 2.979643 22 C 4.472482 5.646715 6.064587 5.451382 4.267680 23 C 6.403284 7.595962 8.191584 7.743790 6.631639 24 C 6.511704 7.599852 7.964664 7.351896 6.274556 25 C 7.810356 8.809215 9.052503 8.381433 7.380343 26 C 8.930993 9.965757 10.301874 9.698638 8.690058 27 C 10.150495 11.122305 11.366750 10.721609 9.768468 28 C 10.383725 11.254340 11.328009 10.592791 9.719232 29 C 9.443197 10.249880 10.209450 9.405227 8.572133 30 C 8.122259 8.986594 9.015248 8.227522 7.326574 31 C 11.740566 12.562996 12.574747 11.821489 10.999748 32 H 4.681332 4.777193 4.971349 4.923625 4.757695 33 H 4.033242 5.127072 6.056972 5.986679 5.063038 34 H 1.079101 2.123215 3.389754 3.843800 3.391026 35 H 3.388375 2.139210 1.084526 2.167361 3.379733 36 H 3.944283 4.863321 4.851977 3.891946 2.678764 37 H 7.254618 8.451215 9.125318 8.749273 7.655090 38 H 8.975684 10.078649 10.552846 10.035171 8.985260 39 H 11.031276 12.026985 12.331316 11.727447 10.763831 40 H 9.856125 10.565017 10.384180 9.518829 8.775193 41 H 7.454299 8.250863 8.166799 7.307617 6.443735 42 H 4.061336 5.011804 5.103530 4.177753 2.932275 43 H 4.392452 5.618053 6.104441 5.448474 4.159938 21 22 23 24 25 21 C 0.000000 22 C 1.382826 0.000000 23 C 3.793036 2.425034 0.000000 24 C 3.527406 2.222022 1.393115 0.000000 25 C 4.798575 3.597958 2.544307 1.468283 0.000000 26 C 6.015040 4.722029 3.012384 2.501616 1.397126 27 C 7.207961 5.974590 4.393093 3.767488 2.414540 28 C 7.398566 6.315926 5.202677 4.255386 2.787317 29 C 6.453390 5.531619 4.953048 3.747518 2.414461 30 C 5.091461 4.150599 3.779915 2.472142 1.397675 31 C 8.775957 7.728012 6.605692 5.683514 4.215462 32 H 6.484191 7.728417 9.833361 9.944572 11.271559 33 H 4.653199 5.332320 6.744769 7.321318 8.770743 34 H 3.867007 4.577250 6.213298 6.551023 7.915359 35 H 5.998910 7.045085 9.116412 8.856008 9.880029 36 H 1.080505 2.085884 4.455175 3.865676 4.915636 37 H 4.835817 3.483720 1.076972 2.223988 2.929046 38 H 6.196757 4.835498 2.706502 2.735154 2.157721 39 H 8.141760 6.862364 5.047390 4.641311 3.394985 40 H 6.931037 6.170201 5.894851 4.613006 3.395210 41 H 4.456870 3.756224 4.048088 2.657634 2.139977 42 H 2.695353 3.896861 6.108445 5.917587 7.108336 43 H 2.832606 3.576379 5.317496 5.502844 6.823003 26 27 28 29 30 26 C 0.000000 27 C 1.382035 0.000000 28 C 2.404001 1.397495 0.000000 29 C 2.783004 2.421319 1.397700 0.000000 30 C 2.410499 2.783389 2.404165 1.381727 0.000000 31 C 3.708796 2.445703 1.428147 2.448107 3.710288 32 H 12.435377 13.669018 13.850524 12.821040 11.501508 33 H 9.645799 10.994504 11.532417 10.818031 9.445480 34 H 8.921890 10.197384 10.571083 9.743357 8.401920 35 H 11.125245 12.142557 12.049066 10.913942 9.776218 36 H 6.239669 7.306164 7.292232 6.200661 4.906404 37 H 2.878593 4.208541 5.252176 5.286933 4.299234 38 H 1.080668 2.125146 3.377189 3.863582 3.396197 39 H 2.141969 1.080049 2.149792 3.398608 3.863415 40 H 3.863159 3.398522 2.149807 1.080178 2.141855 41 H 3.384334 3.863093 3.387746 2.141900 1.079801 42 H 8.305806 9.452740 9.564159 8.548795 7.265903 43 H 7.825851 9.078098 9.441941 8.634242 7.309193 31 32 33 34 35 31 C 0.000000 32 H 15.201166 0.000000 33 H 12.951884 4.152184 0.000000 34 H 11.955246 4.964254 3.560727 0.000000 35 H 13.251093 5.579640 7.024143 4.254083 0.000000 36 H 8.606784 6.629521 5.416629 4.505781 5.822569 37 H 6.582867 10.696237 7.375470 6.956320 10.033569 38 H 4.568867 12.464618 9.388429 8.837381 11.406386 39 H 2.663615 14.570578 11.724453 11.010641 13.108406 40 H 2.667043 13.135325 11.430817 10.256618 11.029482 41 H 4.586999 10.725050 8.990064 7.847376 8.914834 42 H 10.885328 4.574227 3.829846 4.517607 6.137535 43 H 10.816966 5.148439 2.784121 4.424754 7.181986 36 37 38 39 40 36 H 0.000000 37 H 5.529373 0.000000 38 H 6.592579 2.209897 0.000000 39 H 8.304797 4.652899 2.449318 0.000000 40 H 6.521693 6.307819 4.943704 4.288407 0.000000 41 H 4.095540 4.776702 4.284276 4.943136 2.476075 42 H 2.678932 7.081438 8.471502 10.381569 8.886900 43 H 3.385866 6.143141 7.773432 9.895057 9.165705 41 42 43 41 H 0.000000 42 H 6.528457 0.000000 43 H 6.793455 1.780319 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3366378 0.0584630 0.0557306 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.4823218529 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.4470758711 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-47478.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= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1920. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2478 1672. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1920. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2011 749. Error on total polarization charges = 0.00602 SCF Done: E(RPW6B95D3) = -1756.79213802 A.U. after 5 cycles NFock= 5 Conv=0.56D-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 -0.000000577 -0.000000093 -0.000000111 2 9 -0.000000994 0.000001106 0.000000372 3 9 0.000000484 -0.000000116 0.000000052 4 8 -0.000000848 -0.000000114 -0.000000216 5 1 -0.000000866 0.000000235 -0.000000062 6 7 -0.000001345 -0.000000486 -0.000000533 7 7 -0.000000543 -0.000000539 -0.000000427 8 7 -0.000000672 -0.000000579 -0.000000457 9 7 0.000000369 -0.000000078 0.000000072 10 7 0.000002027 0.000000135 0.000000520 11 6 -0.000000900 -0.000000443 -0.000000479 12 6 -0.000001184 -0.000000569 -0.000000526 13 6 -0.000000389 -0.000000607 -0.000000367 14 6 -0.000000402 -0.000000075 -0.000000221 15 6 -0.000000298 0.000000126 0.000000071 16 6 -0.000000666 0.000000555 0.000000142 17 6 -0.000000625 0.000000894 0.000000311 18 6 -0.000000209 0.000000795 0.000000398 19 6 0.000000139 0.000000556 0.000000251 20 6 0.000000072 0.000000150 0.000000132 21 6 -0.000000011 -0.000000116 -0.000000049 22 6 -0.000000091 -0.000000057 -0.000000068 23 6 -0.000000244 -0.000000022 -0.000000070 24 6 0.000000215 -0.000000057 0.000000028 25 6 0.000000610 -0.000000032 0.000000131 26 6 0.000000522 -0.000000016 0.000000073 27 6 0.000000865 -0.000000023 0.000000190 28 6 0.000001340 0.000000072 0.000000336 29 6 0.000001461 0.000000116 0.000000339 30 6 0.000001099 0.000000038 0.000000244 31 6 0.000001718 0.000000105 0.000000425 32 1 -0.000000910 -0.000000446 -0.000000434 33 1 -0.000001388 -0.000000526 -0.000000588 34 1 -0.000001038 0.000000530 0.000000052 35 1 -0.000000112 0.000001085 0.000000569 36 1 0.000000370 -0.000000141 0.000000010 37 1 -0.000000400 0.000000006 -0.000000123 38 1 0.000000148 -0.000000019 0.000000017 39 1 0.000000798 0.000000016 0.000000180 40 1 0.000001820 0.000000114 0.000000449 41 1 0.000001170 0.000000055 0.000000283 42 1 -0.000000027 -0.000000717 -0.000000378 43 1 -0.000000487 -0.000000819 -0.000000538 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002027 RMS 0.000000593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000078 RMS 0.000000021 Search for a local minimum. Step number 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= -1.05D-11 DEPred=-7.53D-12 R= 1.39D+00 Trust test= 1.39D+00 RLast= 1.15D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 0 -1 ITU= 1 0 Eigenvalues --- 0.00082 0.00366 0.00551 0.00670 0.01098 Eigenvalues --- 0.01197 0.01464 0.01526 0.01618 0.01841 Eigenvalues --- 0.01853 0.01883 0.01971 0.02090 0.02121 Eigenvalues --- 0.02123 0.02128 0.02182 0.02188 0.02217 Eigenvalues --- 0.02227 0.02233 0.02254 0.02259 0.02277 Eigenvalues --- 0.02308 0.02371 0.02431 0.02508 0.02526 Eigenvalues --- 0.02590 0.03441 0.04319 0.05329 0.05452 Eigenvalues --- 0.05611 0.06237 0.06386 0.07234 0.07488 Eigenvalues --- 0.08117 0.08147 0.09309 0.12727 0.13099 Eigenvalues --- 0.15448 0.15735 0.15847 0.15914 0.15984 Eigenvalues --- 0.16001 0.16005 0.16011 0.16038 0.16123 Eigenvalues --- 0.16223 0.16611 0.19862 0.21691 0.22056 Eigenvalues --- 0.22858 0.23068 0.23312 0.23475 0.23666 Eigenvalues --- 0.23931 0.24315 0.24803 0.24914 0.24936 Eigenvalues --- 0.25166 0.25825 0.25875 0.26274 0.26624 Eigenvalues --- 0.27597 0.31297 0.32900 0.34229 0.34687 Eigenvalues --- 0.34926 0.35424 0.35518 0.35800 0.35863 Eigenvalues --- 0.35884 0.35946 0.35983 0.36072 0.36273 Eigenvalues --- 0.36449 0.36549 0.37135 0.38694 0.39851 Eigenvalues --- 0.40612 0.41164 0.41767 0.42311 0.43010 Eigenvalues --- 0.43811 0.44829 0.45083 0.46147 0.46329 Eigenvalues --- 0.46772 0.47257 0.47498 0.47648 0.49522 Eigenvalues --- 0.49868 0.51423 0.52340 0.52706 0.53650 Eigenvalues --- 0.53983 0.54470 0.54655 0.56100 0.57068 Eigenvalues --- 0.60962 0.67459 1.28699 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 82 81 80 79 78 77 76 75 74 73 RFO step: Lambda=-8.09897207D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.21294797D-04 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 3.34424 0.00000 0.00000 -0.00000 -0.00000 3.34424 R2 3.19374 -0.00000 0.00000 -0.00000 -0.00000 3.19374 R3 2.53761 0.00000 0.00000 0.00000 0.00000 2.53761 R4 2.57882 0.00000 0.00000 0.00000 0.00000 2.57882 R5 1.82276 -0.00000 0.00000 -0.00000 -0.00000 1.82276 R6 2.66387 0.00000 0.00000 0.00000 0.00000 2.66387 R7 2.56532 0.00000 0.00000 0.00000 0.00000 2.56532 R8 2.48643 0.00000 0.00000 0.00000 0.00000 2.48643 R9 2.55376 0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48837 -0.00000 0.00000 -0.00000 -0.00000 2.48837 R11 2.54294 0.00000 0.00000 -0.00000 -0.00000 2.54294 R12 2.71707 0.00000 0.00000 0.00000 0.00000 2.71707 R13 2.52435 0.00000 0.00000 -0.00000 -0.00000 2.52435 R14 2.53347 -0.00000 0.00000 0.00000 0.00000 2.53347 R15 2.18966 0.00000 0.00000 0.00000 0.00000 2.18966 R16 2.03527 0.00000 0.00000 0.00000 0.00000 2.03527 R17 2.03345 -0.00000 0.00000 -0.00000 -0.00000 2.03345 R18 2.91675 0.00000 0.00000 0.00000 0.00000 2.91675 R19 2.04768 -0.00000 0.00000 -0.00000 -0.00000 2.04768 R20 2.05702 -0.00000 0.00000 -0.00000 -0.00000 2.05702 R21 2.95420 -0.00000 0.00000 -0.00000 -0.00000 2.95420 R22 2.77511 0.00000 0.00000 0.00000 0.00000 2.77511 R23 2.63483 -0.00000 0.00000 -0.00000 -0.00000 2.63483 R24 2.62753 0.00000 0.00000 0.00000 0.00000 2.62753 R25 2.61390 0.00000 0.00000 0.00000 0.00000 2.61390 R26 2.03921 -0.00000 0.00000 0.00000 0.00000 2.03921 R27 2.63618 -0.00000 0.00000 -0.00000 -0.00000 2.63618 R28 2.59433 -0.00000 0.00000 0.00000 0.00000 2.59433 R29 2.04946 -0.00000 0.00000 -0.00000 -0.00000 2.04946 R30 2.57046 0.00000 0.00000 0.00000 0.00000 2.57046 R31 2.61316 0.00000 0.00000 0.00000 0.00000 2.61316 R32 2.04186 -0.00000 0.00000 -0.00000 -0.00000 2.04186 R33 2.63261 -0.00000 0.00000 0.00000 0.00000 2.63261 R34 2.03518 -0.00000 0.00000 -0.00000 -0.00000 2.03518 R35 2.77465 -0.00000 0.00000 0.00000 0.00000 2.77465 R36 2.64018 -0.00000 0.00000 0.00000 0.00000 2.64018 R37 2.64122 0.00000 0.00000 0.00000 0.00000 2.64122 R38 2.61167 0.00000 0.00000 -0.00000 -0.00000 2.61167 R39 2.04217 -0.00000 0.00000 -0.00000 -0.00000 2.04217 R40 2.64088 0.00000 0.00000 0.00000 0.00000 2.64088 R41 2.04100 0.00000 0.00000 0.00000 0.00000 2.04100 R42 2.64127 0.00000 0.00000 -0.00000 -0.00000 2.64127 R43 2.69881 0.00000 0.00000 0.00000 0.00000 2.69881 R44 2.61109 0.00000 0.00000 0.00000 0.00000 2.61109 R45 2.04124 0.00000 0.00000 0.00000 0.00000 2.04124 R46 2.04053 -0.00000 0.00000 -0.00000 -0.00000 2.04053 A1 1.55286 0.00000 0.00000 0.00000 0.00000 1.55286 A2 1.89948 -0.00000 0.00000 -0.00000 -0.00000 1.89948 A3 1.78828 0.00000 0.00000 0.00000 0.00000 1.78828 A4 1.78391 0.00000 0.00000 0.00000 0.00000 1.78391 A5 1.91521 -0.00000 0.00000 -0.00000 -0.00000 1.91521 A6 2.10281 0.00000 0.00000 -0.00000 -0.00000 2.10281 A7 2.25650 0.00000 0.00000 0.00000 0.00000 2.25650 A8 1.95894 0.00000 0.00000 0.00000 0.00000 1.95894 A9 2.01197 -0.00000 0.00000 -0.00000 -0.00000 2.01197 A10 2.15007 0.00000 0.00000 -0.00000 -0.00000 2.15007 A11 2.12112 0.00000 0.00000 0.00000 0.00000 2.12112 A12 1.92524 -0.00000 0.00000 -0.00000 -0.00000 1.92524 A13 2.21875 0.00000 0.00000 0.00000 0.00000 2.21875 A14 2.13919 -0.00000 0.00000 -0.00000 -0.00000 2.13919 A15 1.93450 0.00000 0.00000 0.00000 0.00000 1.93450 A16 1.87756 -0.00000 0.00000 -0.00000 -0.00000 1.87756 A17 1.91910 -0.00000 0.00000 -0.00000 -0.00000 1.91910 A18 1.92570 -0.00000 0.00000 -0.00000 -0.00000 1.92570 A19 1.88581 -0.00000 0.00000 -0.00000 -0.00000 1.88581 A20 1.92151 0.00000 0.00000 -0.00000 -0.00000 1.92151 A21 1.83263 -0.00000 0.00000 -0.00000 -0.00000 1.83263 A22 1.94308 0.00000 0.00000 0.00000 0.00000 1.94308 A23 1.95931 0.00000 0.00000 -0.00000 -0.00000 1.95931 A24 1.91532 0.00000 0.00000 -0.00000 -0.00000 1.91532 A25 1.97051 -0.00000 0.00000 -0.00000 -0.00000 1.97051 A26 1.84494 -0.00000 0.00000 0.00000 0.00000 1.84495 A27 2.09276 0.00000 0.00000 0.00000 0.00000 2.09276 A28 2.11351 0.00000 0.00000 0.00000 0.00000 2.11351 A29 2.07288 -0.00000 0.00000 -0.00000 -0.00000 2.07288 A30 2.07531 0.00000 0.00000 0.00000 0.00000 2.07531 A31 2.13493 -0.00000 0.00000 -0.00000 -0.00000 2.13493 A32 2.07045 -0.00000 0.00000 0.00000 0.00000 2.07045 A33 2.06678 -0.00000 0.00000 -0.00000 -0.00000 2.06678 A34 2.08972 -0.00000 0.00000 0.00000 0.00000 2.08972 A35 2.12474 0.00000 0.00000 0.00000 0.00000 2.12474 A36 2.05626 0.00000 0.00000 -0.00000 -0.00000 2.05626 A37 2.07205 -0.00000 0.00000 0.00000 0.00000 2.07205 A38 2.15264 0.00000 0.00000 0.00000 0.00000 2.15264 A39 2.11738 -0.00000 0.00000 -0.00000 -0.00000 2.11738 A40 2.05698 -0.00000 0.00000 0.00000 0.00000 2.05698 A41 2.11133 -0.00000 0.00000 -0.00000 -0.00000 2.11133 A42 2.11337 0.00000 0.00000 0.00000 0.00000 2.11337 A43 2.22921 0.00000 0.00000 0.00000 0.00000 2.22921 A44 2.04357 -0.00000 0.00000 0.00000 0.00000 2.04357 A45 2.01020 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2.09162 A64 2.09527 -0.00000 0.00000 -0.00000 -0.00000 2.09527 A65 2.09238 0.00000 0.00000 0.00000 0.00000 2.09238 A66 2.09554 0.00000 0.00000 0.00000 0.00000 2.09554 A67 2.09022 -0.00000 0.00000 0.00000 0.00000 2.09022 A68 2.09117 0.00000 0.00000 0.00000 0.00000 2.09117 A69 2.10179 0.00000 0.00000 -0.00000 -0.00000 2.10179 A70 2.10512 0.00000 0.00000 0.00000 0.00000 2.10512 A71 2.07568 0.00000 0.00000 -0.00000 -0.00000 2.07568 A72 2.10239 -0.00000 0.00000 -0.00000 -0.00000 2.10239 A73 3.14039 -0.00000 0.00000 -0.00000 -0.00000 3.14039 A74 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D1 -0.00331 0.00000 0.00000 0.00000 0.00000 -0.00331 D2 3.08612 0.00000 0.00000 0.00000 0.00000 3.08612 D3 -0.00231 -0.00000 0.00000 0.00000 0.00000 -0.00231 D4 3.13036 0.00000 0.00000 0.00001 0.00001 3.13037 D5 -2.86311 -0.00000 0.00000 -0.00000 -0.00000 -2.86312 D6 -0.79163 0.00000 0.00000 -0.00000 -0.00000 -0.79163 D7 1.27285 0.00000 0.00000 -0.00000 -0.00000 1.27285 D8 0.00408 -0.00000 0.00000 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-3.13603 D63 -3.10264 0.00000 0.00000 0.00000 0.00000 -3.10264 D64 0.10828 -0.00000 0.00000 -0.00000 -0.00000 0.10828 D65 0.10687 0.00000 0.00000 -0.00000 -0.00000 0.10687 D66 -2.96539 -0.00000 0.00000 -0.00000 -0.00000 -2.96539 D67 -0.04617 -0.00000 0.00000 0.00000 0.00000 -0.04617 D68 3.02264 0.00000 0.00000 0.00000 0.00000 3.02264 D69 3.03001 0.00000 0.00000 -0.00000 -0.00000 3.03001 D70 -0.05150 0.00000 0.00000 0.00000 0.00000 -0.05150 D71 0.09394 -0.00000 0.00000 -0.00000 -0.00000 0.09394 D72 -3.10423 -0.00000 0.00000 -0.00000 -0.00000 -3.10423 D73 -3.07043 -0.00000 0.00000 -0.00000 -0.00000 -3.07043 D74 0.01459 -0.00000 0.00000 -0.00000 -0.00000 0.01459 D75 0.00763 0.00000 0.00000 -0.00000 -0.00000 0.00762 D76 3.13737 0.00000 0.00000 0.00000 0.00000 3.13738 D77 -3.12421 -0.00000 0.00000 -0.00001 -0.00001 -3.12422 D78 0.00554 -0.00000 0.00000 -0.00001 -0.00001 0.00554 D79 -3.06103 -0.00000 0.00000 -0.00008 -0.00008 -3.06111 D80 0.08041 -0.00000 0.00000 -0.00007 -0.00007 0.08033 D81 0.09299 -0.00000 0.00000 -0.00008 -0.00008 0.09291 D82 -3.04875 -0.00000 0.00000 -0.00008 -0.00008 -3.04883 D83 -3.13844 -0.00000 0.00000 -0.00000 -0.00000 -3.13844 D84 0.01038 -0.00000 0.00000 -0.00001 -0.00001 0.01037 D85 0.00331 0.00000 0.00000 -0.00000 -0.00000 0.00330 D86 -3.13106 -0.00000 0.00000 -0.00001 -0.00001 -3.13107 D87 3.13867 0.00000 0.00000 0.00000 0.00000 3.13867 D88 -0.00176 -0.00000 0.00000 0.00000 0.00000 -0.00176 D89 -0.00307 0.00000 0.00000 0.00000 0.00000 -0.00307 D90 3.13968 -0.00000 0.00000 0.00000 0.00000 3.13969 D91 -0.00119 -0.00000 0.00000 0.00000 0.00000 -0.00119 D92 -3.14033 -0.00000 0.00000 -0.00000 -0.00000 -3.14033 D93 3.13330 -0.00000 0.00000 0.00001 0.00001 3.13331 D94 -0.00583 0.00000 0.00000 0.00000 0.00000 -0.00582 D95 -0.00119 0.00000 0.00000 0.00000 0.00000 -0.00119 D96 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 D97 3.13796 -0.00000 0.00000 0.00000 0.00000 3.13796 D98 -0.00250 0.00000 0.00000 0.00000 0.00000 -0.00250 D99 0.00142 0.00000 0.00000 -0.00000 -0.00000 0.00142 D100 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D101 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D102 -0.00054 -0.00000 0.00000 0.00000 0.00000 -0.00054 D103 0.00073 -0.00000 0.00000 -0.00000 -0.00000 0.00073 D104 3.14114 0.00000 0.00000 -0.00000 -0.00000 3.14114 D105 -3.14003 -0.00000 0.00000 -0.00000 -0.00000 -3.14003 D106 0.00038 0.00000 0.00000 -0.00000 -0.00000 0.00038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000273 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-1.089710D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230430 5.330084 7.763599 2 9 0 -0.203573 7.355412 1.467806 3 9 0 3.054913 10.102383 4.835539 4 8 0 2.795747 5.892483 5.092402 5 1 0 1.848588 5.713658 5.056491 6 7 0 4.825385 6.250018 1.486287 7 7 0 4.794775 8.246453 2.543004 8 7 0 4.713262 7.233251 3.433533 9 7 0 1.924302 7.702738 8.770838 10 7 0 -0.168166 9.200037 15.905345 11 6 0 4.864259 7.603945 1.395711 12 6 0 4.719677 6.055161 2.783242 13 6 0 4.478081 7.503279 4.826041 14 6 0 2.992688 7.285283 5.184377 15 6 0 2.086288 8.055936 4.170262 16 6 0 1.291249 7.347085 3.270544 17 6 0 0.557314 8.048020 2.330694 18 6 0 0.529592 9.442630 2.312412 19 6 0 1.357701 10.111247 3.179553 20 6 0 2.140986 9.441470 4.067293 21 6 0 2.641604 7.810413 6.510101 22 6 0 2.259315 7.094469 7.629693 23 6 0 1.765558 5.490817 9.380490 24 6 0 1.654981 6.829081 9.751421 25 6 0 1.266453 7.316552 11.080810 26 6 0 1.070423 6.442313 12.152835 27 6 0 0.701202 6.922702 13.394979 28 6 0 0.523257 8.296111 13.582261 29 6 0 0.719756 9.179050 12.516723 30 6 0 1.088547 8.688661 11.278707 31 6 0 0.141673 8.795878 14.864536 32 1 0 4.952242 8.129960 0.460010 33 1 0 4.647796 5.111003 3.294414 34 1 0 1.281019 6.268614 3.235132 35 1 0 -0.185330 9.941245 1.667070 36 1 0 2.660948 8.883479 6.635184 37 1 0 1.585647 4.618593 9.986069 38 1 0 1.211338 5.378258 12.027244 39 1 0 0.551741 6.243770 14.221549 40 1 0 0.581703 10.239938 12.665859 41 1 0 1.242921 9.360581 10.447646 42 1 0 4.763414 8.531832 5.012636 43 1 0 5.075297 6.832109 5.440660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.047222 0.000000 3 F 5.659341 5.431870 0.000000 4 O 2.787682 4.926842 4.225684 0.000000 5 H 2.760683 4.448075 4.556857 0.964561 0.000000 6 N 6.854539 5.149044 5.403034 4.153471 4.679247 7 N 6.506588 5.189748 3.424516 4.004587 4.627384 8 N 5.341907 5.296629 3.598286 2.868164 3.626225 9 N 2.595714 7.614641 4.745857 4.191340 4.214089 10 N 9.328334 14.554945 11.564734 11.689501 11.572371 11 C 7.256549 5.074434 4.620427 4.568738 5.105758 12 C 5.614806 5.259222 4.833567 3.010015 3.677966 13 C 4.289983 5.763462 2.963249 2.344325 3.189057 14 C 3.325090 4.902438 2.839298 1.409658 1.948159 15 C 4.512552 3.610743 2.359825 2.456462 2.515585 16 C 5.013770 2.341886 3.626484 2.774625 2.483609 17 C 6.301028 1.342844 4.090558 4.157398 3.814001 18 C 7.037139 2.367988 3.630247 5.046518 4.814037 19 C 6.680917 3.600317 2.371265 4.850251 4.806522 20 C 5.529391 4.075037 1.364651 3.751648 3.867892 21 C 2.809333 5.807477 2.868468 2.389997 2.671748 22 C 1.769695 6.640990 4.181844 2.858387 2.949018 23 C 1.690052 8.364493 6.601936 4.428355 4.330534 24 C 2.555302 8.505852 6.069614 4.887231 4.829495 25 C 3.984870 9.724830 7.068440 6.342534 6.261036 26 C 4.674191 10.799382 8.418856 7.288948 7.175972 27 C 6.048753 11.969265 9.429440 8.624457 8.503450 28 C 6.750451 12.172642 9.283160 9.111496 9.006350 29 C 6.299909 11.236402 8.081218 8.380441 8.302907 30 C 4.993988 9.985034 6.883286 7.000251 6.938608 31 C 8.173001 13.478372 10.524957 10.534155 10.421679 32 H 8.281906 5.310179 5.160965 5.578155 6.049695 33 H 5.085791 5.648863 5.461339 2.696953 3.362093 34 H 4.721148 2.551193 4.517277 2.425969 1.986821 35 H 8.016631 2.593563 4.534792 6.083765 5.787701 36 H 3.753036 6.102644 2.208995 3.368145 3.633176 37 H 2.421020 9.124269 7.665420 5.199531 5.056585 38 H 4.384010 10.835721 8.799816 7.132098 7.007852 39 H 6.734830 12.824360 10.452366 9.407460 9.271523 40 H 7.131418 11.590235 8.212771 9.008863 8.943976 41 H 4.942083 9.313998 5.943848 6.566400 6.536929 42 H 4.922905 6.214559 2.327439 3.293059 4.054656 43 H 3.968047 6.627510 3.891378 2.490086 3.436593 6 7 8 9 10 6 N 0.000000 7 N 2.259058 0.000000 8 N 2.184281 1.351394 0.000000 9 N 7.974419 6.879038 6.040326 0.000000 10 N 15.541795 14.286086 13.536716 7.584294 0.000000 11 C 1.357510 1.316787 2.076760 7.940127 15.440282 12 C 1.315764 2.205701 1.345666 6.810282 14.351684 13 C 3.584025 2.421747 1.437812 4.703509 12.133325 14 C 4.255164 3.338895 2.455308 3.765424 11.340036 15 C 4.238833 3.165464 2.849662 4.616957 12.004321 16 C 4.108192 3.689562 3.427783 5.548015 12.853074 17 C 4.707681 4.247415 4.376301 6.592673 13.642750 18 C 5.415634 4.435741 4.862239 6.832548 13.612992 19 C 5.459035 3.961834 4.427997 6.114280 12.849294 20 C 4.904381 3.285441 3.448839 5.019310 12.063579 21 C 5.695826 4.534769 3.753685 2.374247 9.904366 22 C 6.711128 5.799140 4.863011 1.335828 8.877640 23 C 8.500433 7.970000 6.862312 2.299885 7.750570 24 C 8.871257 7.989276 7.030800 1.340654 6.842227 25 C 10.288749 9.284821 8.388580 2.432668 5.374178 26 C 11.309816 10.463009 9.482726 3.708865 4.818763 27 C 12.620551 11.673689 10.743532 4.846350 3.499142 28 C 13.000284 11.836956 11.030979 5.046267 2.586864 29 C 12.128723 10.814369 10.111309 4.202628 3.503085 30 C 10.761153 9.499694 8.763763 2.821336 4.821474 31 C 14.401254 13.182313 12.410039 6.442506 1.158718 32 H 2.145581 2.092183 3.114969 8.855552 16.307115 33 H 2.144345 3.227579 2.127810 6.642720 14.104937 34 H 3.952383 4.091133 3.570739 5.754526 13.085400 35 H 6.226163 5.333013 5.869398 7.741123 14.257566 36 H 6.175034 4.658858 4.145578 2.549081 9.697421 37 H 9.241414 8.880264 7.717133 3.332180 7.687868 38 H 11.177346 10.536526 9.463422 4.063952 5.616822 39 H 13.433204 12.585805 11.605112 5.807130 3.477492 40 H 12.605995 11.144333 10.552052 4.838507 3.483959 41 H 10.139803 8.737294 8.109660 2.454467 5.639452 42 H 4.200672 2.486263 2.045090 4.782472 11.975729 43 H 4.004790 3.236583 2.078591 4.666568 11.941969 11 12 13 14 15 11 C 0.000000 12 C 2.084437 0.000000 13 C 3.453467 2.515639 0.000000 14 C 4.237725 3.203302 1.543477 0.000000 15 C 3.952157 3.586316 2.540896 1.563297 0.000000 16 C 4.043189 3.696032 3.549629 2.561536 1.394291 17 C 4.429579 4.636977 4.679308 3.828358 2.392036 18 C 4.796920 5.408646 5.066556 4.355362 2.792460 19 C 4.665255 5.283160 4.387391 3.831263 2.395129 20 C 4.234391 4.445844 3.129585 2.573405 1.390431 21 C 5.580306 4.613976 2.510585 1.468525 2.417334 22 C 6.775532 5.533681 3.598682 2.560042 3.594721 23 C 8.821789 7.250447 5.670167 4.725814 5.816286 24 C 8.984307 7.651591 5.716975 4.780739 5.730667 25 C 10.335760 9.075544 7.033602 6.144004 6.998178 26 C 11.465527 10.062615 8.149828 7.277713 8.207146 27 C 12.719181 11.380234 9.382355 8.532078 9.396707 28 C 12.955131 11.800450 9.640571 8.811602 9.543924 29 C 11.972250 10.977190 8.722374 7.906697 8.531835 30 C 10.635141 9.606943 7.384509 6.537284 7.205958 31 C 14.322458 13.207094 11.011205 10.203708 10.894795 32 H 1.077018 3.123505 4.436190 5.183915 4.688830 33 H 3.141129 1.076057 2.845640 3.322475 4.000133 34 H 4.243369 3.474786 3.778439 2.786214 2.171969 35 H 5.570903 6.356618 6.137605 5.433727 3.870479 36 H 5.826136 5.203384 2.912031 2.183832 2.662875 37 H 9.667258 7.985399 6.581298 5.669854 6.774186 38 H 11.459800 9.910511 8.188080 7.323577 8.346717 39 H 13.599633 12.175473 10.260511 9.418782 10.327980 40 H 12.341191 11.502231 9.172449 8.397345 8.899934 41 H 9.906432 9.041943 6.746724 5.922039 6.466755 42 H 3.735410 3.332568 1.083584 2.172291 2.846590 43 H 4.123334 2.791412 1.088527 2.146697 3.470712 16 17 18 19 20 16 C 0.000000 17 C 1.383218 0.000000 18 C 2.426819 1.395005 0.000000 19 C 2.766458 2.370251 1.372862 0.000000 20 C 2.396520 2.732306 2.382478 1.360228 0.000000 21 C 3.540177 4.676341 4.974467 4.246739 2.979643 22 C 4.472487 5.646721 6.064592 5.451385 4.267681 23 C 6.403291 7.595970 8.191591 7.743794 6.631641 24 C 6.511712 7.599860 7.964672 7.351900 6.274558 25 C 7.810364 8.809225 9.052512 8.381438 7.380345 26 C 8.930983 9.965743 10.301860 9.698628 8.690053 27 C 10.150489 11.122295 11.366740 10.721601 9.768464 28 C 10.383736 11.254354 11.328021 10.592797 9.719234 29 C 9.443226 10.249917 10.209486 9.405249 8.572142 30 C 8.122289 8.986633 9.015285 8.227545 7.326584 31 C 11.740578 12.563012 12.574761 11.821496 10.999750 32 H 4.681331 4.777192 4.971351 4.923630 4.757700 33 H 4.033242 5.127072 6.056974 5.986682 5.063041 34 H 1.079101 2.123216 3.389754 3.843800 3.391025 35 H 3.388375 2.139210 1.084526 2.167361 3.379733 36 H 3.944285 4.863323 4.851978 3.891947 2.678764 37 H 7.254627 8.451225 9.125328 8.749279 7.655093 38 H 8.975659 10.078614 10.552813 10.035151 8.985252 39 H 11.031259 12.026961 12.331292 11.727431 10.763823 40 H 9.856165 10.565072 10.384233 9.518862 8.775206 41 H 7.454347 8.250926 8.166860 7.307657 6.443754 42 H 4.061334 5.011803 5.103530 4.177753 2.932276 43 H 4.392450 5.618052 6.104441 5.448474 4.159938 21 22 23 24 25 21 C 0.000000 22 C 1.382826 0.000000 23 C 3.793035 2.425034 0.000000 24 C 3.527406 2.222022 1.393115 0.000000 25 C 4.798575 3.597958 2.544308 1.468283 0.000000 26 C 6.015044 4.722032 3.012384 2.501617 1.397126 27 C 7.207963 5.974592 4.393094 3.767489 2.414540 28 C 7.398564 6.315925 5.202680 4.255387 2.787317 29 C 6.453384 5.531616 4.953052 3.747518 2.414461 30 C 5.091455 4.150596 3.779918 2.472142 1.397675 31 C 8.775955 7.728012 6.605695 5.683515 4.215462 32 H 6.484192 7.728418 9.833361 9.944573 11.271559 33 H 4.653199 5.332318 6.744766 7.321316 8.770740 34 H 3.867009 4.577255 6.213306 6.551030 7.915368 35 H 5.998913 7.045090 9.116421 8.856018 9.880040 36 H 1.080505 2.085884 4.455175 3.865676 4.915635 37 H 4.835816 3.483720 1.076972 2.223989 2.929049 38 H 6.196766 4.835504 2.706499 2.735156 2.157721 39 H 8.141765 6.862366 5.047390 4.641312 3.394985 40 H 6.931028 6.170197 5.894856 4.613006 3.395210 41 H 4.456860 3.756219 4.048092 2.657633 2.139977 42 H 2.695353 3.896859 6.108442 5.917585 7.108332 43 H 2.832604 3.576375 5.317490 5.502839 6.822996 26 27 28 29 30 26 C 0.000000 27 C 1.382035 0.000000 28 C 2.404001 1.397495 0.000000 29 C 2.783004 2.421319 1.397700 0.000000 30 C 2.410499 2.783389 2.404165 1.381727 0.000000 31 C 3.708797 2.445703 1.428147 2.448108 3.710288 32 H 12.435385 13.669024 13.850523 12.821031 11.501499 33 H 9.645807 10.994511 11.532412 10.818016 9.445465 34 H 8.921880 10.197378 10.571095 9.743387 8.401951 35 H 11.125229 12.142545 12.049081 10.913986 9.776263 36 H 6.239674 7.306167 7.292229 6.200652 4.906394 37 H 2.878591 4.208542 5.252182 5.286941 4.299241 38 H 1.080668 2.125146 3.377188 3.863581 3.396197 39 H 2.141969 1.080049 2.149792 3.398608 3.863415 40 H 3.863159 3.398522 2.149807 1.080178 2.141855 41 H 3.384333 3.863093 3.387746 2.141899 1.079801 42 H 8.305825 9.452753 9.564151 8.548765 7.265872 43 H 7.825871 9.078112 9.441931 8.634208 7.309156 31 32 33 34 35 31 C 0.000000 32 H 15.201164 0.000000 33 H 12.951879 4.152184 0.000000 34 H 11.955260 4.964250 3.560725 0.000000 35 H 13.251110 5.579641 7.024144 4.254083 0.000000 36 H 8.606780 6.629524 5.416630 4.505783 5.822571 37 H 6.582873 10.696235 7.375464 6.956330 10.033581 38 H 4.568866 12.464635 9.388450 8.837354 11.406347 39 H 2.663615 14.570589 11.724466 11.010624 13.108377 40 H 2.667043 13.135310 11.430795 10.256661 11.029548 41 H 4.586999 10.725034 8.990040 7.847425 8.914908 42 H 10.885319 4.574227 3.829846 4.517605 6.137534 43 H 10.816954 5.148439 2.784121 4.424752 7.181985 36 37 38 39 40 36 H 0.000000 37 H 5.529372 0.000000 38 H 6.592591 2.209886 0.000000 39 H 8.304803 4.652897 2.449317 0.000000 40 H 6.521678 6.307829 4.943704 4.288407 0.000000 41 H 4.095521 4.776711 4.284276 4.943135 2.476075 42 H 2.678933 7.081432 8.471541 10.381595 8.886853 43 H 3.385866 6.143131 7.773478 9.895086 9.165653 41 42 43 41 H 0.000000 42 H 6.528402 0.000000 43 H 6.793393 1.780319 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3366379 0.0584630 0.0557306 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.4820392666 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.4467932890 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-47478.chk" B after Tr= 0.000062 -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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 561. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 1217 919. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 561. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2475 1690. Error on total polarization charges = 0.00602 SCF Done: E(RPW6B95D3) = -1756.79213802 A.U. after 5 cycles NFock= 5 Conv=0.69D-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 -0.000000561 -0.000000094 -0.000000234 2 9 -0.000000973 0.000001151 0.000000419 3 9 0.000000409 -0.000000160 -0.000000006 4 8 -0.000000881 -0.000000058 -0.000000226 5 1 -0.000000896 0.000000226 -0.000000094 6 7 -0.000001335 -0.000000474 -0.000000504 7 7 -0.000000514 -0.000000522 -0.000000386 8 7 -0.000000731 -0.000000562 -0.000000408 9 7 0.000000312 -0.000000051 0.000000037 10 7 0.000002017 0.000000127 0.000000493 11 6 -0.000000936 -0.000000525 -0.000000437 12 6 -0.000001180 -0.000000514 -0.000000599 13 6 -0.000000364 -0.000000581 -0.000000432 14 6 -0.000000300 -0.000000265 -0.000000074 15 6 -0.000000359 0.000000350 0.000000001 16 6 -0.000000742 0.000000476 0.000000122 17 6 -0.000000645 0.000000672 0.000000254 18 6 -0.000000166 0.000000878 0.000000388 19 6 0.000000241 0.000000490 0.000000397 20 6 0.000000143 0.000000256 0.000000119 21 6 0.000000008 -0.000000127 -0.000000058 22 6 0.000000017 -0.000000057 -0.000000058 23 6 -0.000000272 -0.000000037 -0.000000035 24 6 0.000000260 -0.000000010 0.000000000 25 6 0.000000628 0.000000018 0.000000145 26 6 0.000000511 0.000000006 0.000000139 27 6 0.000000912 0.000000026 0.000000205 28 6 0.000001349 0.000000074 0.000000323 29 6 0.000001433 0.000000049 0.000000318 30 6 0.000001066 0.000000060 0.000000280 31 6 0.000001725 0.000000098 0.000000418 32 1 -0.000000918 -0.000000447 -0.000000419 33 1 -0.000001403 -0.000000551 -0.000000583 34 1 -0.000001029 0.000000537 0.000000059 35 1 -0.000000164 0.000001120 0.000000537 36 1 0.000000378 -0.000000140 -0.000000011 37 1 -0.000000445 -0.000000043 -0.000000093 38 1 0.000000176 -0.000000056 0.000000012 39 1 0.000000811 0.000000022 0.000000180 40 1 0.000001794 0.000000105 0.000000445 41 1 0.000001136 0.000000042 0.000000275 42 1 -0.000000016 -0.000000688 -0.000000369 43 1 -0.000000498 -0.000000819 -0.000000541 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002017 RMS 0.000000594 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 0.000000028 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= 1.27D-11 DEPred=-1.09D-11 R=-1.17D+00 Trust test=-1.17D+00 RLast= 1.57D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 0 ITU= -1 1 0 Eigenvalues --- 0.00094 0.00347 0.00557 0.00668 0.01087 Eigenvalues --- 0.01192 0.01460 0.01529 0.01619 0.01841 Eigenvalues --- 0.01852 0.01883 0.01975 0.02090 0.02121 Eigenvalues --- 0.02123 0.02148 0.02182 0.02188 0.02218 Eigenvalues --- 0.02228 0.02234 0.02254 0.02260 0.02288 Eigenvalues --- 0.02308 0.02371 0.02430 0.02508 0.02525 Eigenvalues --- 0.02592 0.03440 0.04318 0.05315 0.05452 Eigenvalues --- 0.05611 0.06241 0.06384 0.07205 0.07481 Eigenvalues --- 0.08112 0.08144 0.09307 0.12728 0.13097 Eigenvalues --- 0.15426 0.15727 0.15843 0.15914 0.15983 Eigenvalues --- 0.16001 0.16005 0.16010 0.16036 0.16121 Eigenvalues --- 0.16221 0.16599 0.19827 0.21583 0.22056 Eigenvalues --- 0.22866 0.23071 0.23328 0.23475 0.23665 Eigenvalues --- 0.23929 0.24319 0.24801 0.24913 0.24934 Eigenvalues --- 0.25165 0.25827 0.25876 0.26275 0.26630 Eigenvalues --- 0.27594 0.31281 0.32902 0.34248 0.34687 Eigenvalues --- 0.34927 0.35423 0.35517 0.35799 0.35860 Eigenvalues --- 0.35884 0.35946 0.35984 0.36071 0.36273 Eigenvalues --- 0.36449 0.36547 0.37118 0.38668 0.39849 Eigenvalues --- 0.40528 0.41162 0.41776 0.42308 0.43011 Eigenvalues --- 0.43798 0.44821 0.45068 0.46149 0.46334 Eigenvalues --- 0.46763 0.47257 0.47495 0.47658 0.49518 Eigenvalues --- 0.49874 0.51409 0.52339 0.52708 0.53605 Eigenvalues --- 0.53980 0.54466 0.54642 0.56103 0.57064 Eigenvalues --- 0.60947 0.67492 1.28697 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 83 82 81 80 79 78 77 76 75 74 RFO step: Lambda=-1.74152994D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.40568 0.59432 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002695 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34424 0.00000 0.00000 0.00000 0.00000 3.34424 R2 3.19374 0.00000 0.00000 0.00000 0.00000 3.19374 R3 2.53761 -0.00000 -0.00000 -0.00000 -0.00000 2.53761 R4 2.57882 -0.00000 -0.00000 0.00000 -0.00000 2.57882 R5 1.82276 -0.00000 0.00000 -0.00000 -0.00000 1.82276 R6 2.66387 -0.00000 -0.00000 -0.00000 -0.00000 2.66387 R7 2.56532 -0.00000 -0.00000 0.00000 -0.00000 2.56532 R8 2.48643 -0.00000 -0.00000 -0.00000 -0.00000 2.48643 R9 2.55376 -0.00000 -0.00000 0.00000 0.00000 2.55376 R10 2.48837 -0.00000 0.00000 -0.00000 0.00000 2.48837 R11 2.54294 0.00000 0.00000 0.00000 0.00000 2.54294 R12 2.71707 -0.00000 -0.00000 0.00000 -0.00000 2.71707 R13 2.52435 0.00000 0.00000 -0.00000 0.00000 2.52435 R14 2.53347 -0.00000 -0.00000 -0.00000 -0.00000 2.53347 R15 2.18966 -0.00000 -0.00000 0.00000 -0.00000 2.18966 R16 2.03527 -0.00000 -0.00000 -0.00000 -0.00000 2.03527 R17 2.03345 0.00000 0.00000 -0.00000 0.00000 2.03345 R18 2.91675 -0.00000 -0.00000 -0.00000 -0.00000 2.91675 R19 2.04768 0.00000 0.00000 -0.00000 0.00000 2.04768 R20 2.05702 -0.00000 0.00000 -0.00000 -0.00000 2.05702 R21 2.95420 0.00000 0.00000 0.00000 0.00000 2.95420 R22 2.77511 -0.00000 -0.00000 0.00000 -0.00000 2.77511 R23 2.63483 0.00000 0.00000 0.00000 0.00000 2.63483 R24 2.62753 -0.00000 -0.00000 0.00000 -0.00000 2.62753 R25 2.61390 -0.00000 -0.00000 -0.00000 -0.00000 2.61390 R26 2.03921 -0.00000 -0.00000 -0.00000 -0.00000 2.03921 R27 2.63618 0.00000 0.00000 0.00000 0.00000 2.63618 R28 2.59433 0.00000 -0.00000 0.00000 -0.00000 2.59433 R29 2.04946 0.00000 0.00000 -0.00000 0.00000 2.04946 R30 2.57046 -0.00000 -0.00000 0.00000 -0.00000 2.57046 R31 2.61316 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000163 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.447084D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230419 5.330083 7.763597 2 9 0 -0.203579 7.355434 1.467815 3 9 0 3.054935 10.102380 4.835541 4 8 0 2.795742 5.892482 5.092400 5 1 0 1.848581 5.713662 5.056489 6 7 0 4.825375 6.250009 1.486283 7 7 0 4.794780 8.246443 2.543003 8 7 0 4.713262 7.233240 3.433531 9 7 0 1.924306 7.702738 8.770838 10 7 0 -0.168174 9.200035 15.905343 11 6 0 4.864257 7.603936 1.395709 12 6 0 4.719668 6.055151 2.783238 13 6 0 4.478085 7.503267 4.826039 14 6 0 2.992691 7.285280 5.184377 15 6 0 2.086295 8.055941 4.170264 16 6 0 1.291248 7.347095 3.270549 17 6 0 0.557315 8.048036 2.330701 18 6 0 0.529603 9.442646 2.312420 19 6 0 1.357720 10.111257 3.179559 20 6 0 2.141002 9.441474 4.067297 21 6 0 2.641611 7.810411 6.510102 22 6 0 2.259316 7.094469 7.629692 23 6 0 1.765547 5.490817 9.380487 24 6 0 1.654979 6.829082 9.751420 25 6 0 1.266452 7.316553 11.080809 26 6 0 1.070467 6.442318 12.152845 27 6 0 0.701245 6.922706 13.394989 28 6 0 0.523253 8.296111 13.582259 29 6 0 0.719706 9.179046 12.516709 30 6 0 1.088500 8.688657 11.278694 31 6 0 0.141667 8.795877 14.864534 32 1 0 4.952242 8.129952 0.460009 33 1 0 4.647782 5.110993 3.294409 34 1 0 1.281010 6.268624 3.235135 35 1 0 -0.185318 9.941267 1.667080 36 1 0 2.660964 8.883476 6.635186 37 1 0 1.585625 4.618594 9.986065 38 1 0 1.211423 5.378267 12.027264 39 1 0 0.551821 6.243777 14.221569 40 1 0 0.581617 10.239931 12.665837 41 1 0 1.242839 9.360575 10.447624 42 1 0 4.763425 8.531818 5.012635 43 1 0 5.075298 6.832092 5.440656 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.047217 0.000000 3 F 5.659342 5.431870 0.000000 4 O 2.787682 4.926842 4.225684 0.000000 5 H 2.760682 4.448074 4.556858 0.964561 0.000000 6 N 6.854540 5.149047 5.403031 4.153470 4.679245 7 N 6.506589 5.189751 3.424513 4.004587 4.627383 8 N 5.341908 5.296631 3.598284 2.868164 3.626225 9 N 2.595714 7.614635 4.745858 4.191340 4.214089 10 N 9.328333 14.554931 11.564738 11.689501 11.572369 11 C 7.256549 5.074438 4.620423 4.568738 5.105756 12 C 5.614807 5.259224 4.833565 3.010015 3.677965 13 C 4.289985 5.763463 2.963247 2.344325 3.189057 14 C 3.325090 4.902439 2.839298 1.409658 1.948159 15 C 4.512550 3.610743 2.359825 2.456462 2.515585 16 C 5.013767 2.341886 3.626484 2.774625 2.483607 17 C 6.301024 1.342844 4.090558 4.157398 3.813999 18 C 7.037136 2.367988 3.630247 5.046518 4.814036 19 C 6.680915 3.600317 2.371265 4.850251 4.806522 20 C 5.529390 4.075037 1.364651 3.751649 3.867892 21 C 2.809333 5.807475 2.868469 2.389997 2.671749 22 C 1.769695 6.640986 4.181845 2.858387 2.949018 23 C 1.690052 8.364487 6.601937 4.428355 4.330533 24 C 2.555302 8.505845 6.069615 4.887230 4.829495 25 C 3.984870 9.724821 7.068442 6.342534 6.261035 26 C 4.674190 10.799391 8.418854 7.288948 7.175979 27 C 6.048752 11.969271 9.429440 8.624457 8.503455 28 C 6.750450 12.172630 9.283163 9.111495 9.006348 29 C 6.299908 11.236373 8.081224 8.380441 8.302899 30 C 4.993987 9.985004 6.883292 7.000250 6.938599 31 C 8.173000 13.478359 10.524960 10.534155 10.421677 32 H 8.281906 5.310183 5.160961 5.578155 6.049693 33 H 5.085792 5.648864 5.461336 2.696952 3.362092 34 H 4.721144 2.551192 4.517277 2.425970 1.986819 35 H 8.016627 2.593563 4.534792 6.083765 5.787700 36 H 3.753036 6.102642 2.208996 3.368145 3.633176 37 H 2.421021 9.124261 7.665421 5.199531 5.056584 38 H 4.384009 10.835746 8.799810 7.132098 7.007865 39 H 6.734830 12.824377 10.452364 9.407460 9.271532 40 H 7.131417 11.590192 8.212780 9.008862 8.943963 41 H 4.942082 9.313951 5.943858 6.566399 6.536913 42 H 4.922907 6.214560 2.327437 3.293059 4.054656 43 H 3.968050 6.627511 3.891377 2.490086 3.436593 6 7 8 9 10 6 N 0.000000 7 N 2.259058 0.000000 8 N 2.184281 1.351394 0.000000 9 N 7.974419 6.879038 6.040327 0.000000 10 N 15.541797 14.286090 13.536720 7.584295 0.000000 11 C 1.357510 1.316787 2.076760 7.940127 15.440284 12 C 1.315764 2.205701 1.345666 6.810283 14.351688 13 C 3.584025 2.421747 1.437812 4.703511 12.133330 14 C 4.255163 3.338894 2.455308 3.765424 11.340037 15 C 4.238833 3.165464 2.849662 4.616955 12.004318 16 C 4.108193 3.689564 3.427785 5.548011 12.853066 17 C 4.707682 4.247416 4.376302 6.592667 13.642739 18 C 5.415634 4.435742 4.862239 6.832543 13.612983 19 C 5.459034 3.961833 4.427996 6.114277 12.849290 20 C 4.904379 3.285439 3.448838 5.019308 12.063578 21 C 5.695825 4.534769 3.753685 2.374247 9.904368 22 C 6.711128 5.799140 4.863012 1.335828 8.877641 23 C 8.500434 7.970001 6.862314 2.299885 7.750568 24 C 8.871258 7.989276 7.030801 1.340654 6.842227 25 C 10.288749 9.284822 8.388582 2.432668 5.374177 26 C 11.309812 10.463003 9.482719 3.708864 4.818763 27 C 12.620548 11.673684 10.743527 4.846349 3.499142 28 C 13.000286 11.836959 11.030982 5.046268 2.586864 29 C 12.128729 10.814379 10.111320 4.202630 3.503085 30 C 10.761159 9.499703 8.763774 2.821339 4.821474 31 C 14.401256 13.182316 12.410043 6.442506 1.158718 32 H 2.145581 2.092183 3.114969 8.855551 16.307117 33 H 2.144345 3.227579 2.127810 6.642721 14.104941 34 H 3.952385 4.091136 3.570742 5.754521 13.085391 35 H 6.226163 5.333014 5.869399 7.741117 14.257554 36 H 6.175032 4.658856 4.145577 2.549082 9.697424 37 H 9.241417 8.880266 7.717136 3.332180 7.687864 38 H 11.177337 10.536512 9.463406 4.063949 5.616822 39 H 13.433197 12.585796 11.605102 5.807129 3.477492 40 H 12.606005 11.144348 10.552069 4.838510 3.483958 41 H 10.139813 8.737311 8.109679 2.454472 5.639452 42 H 4.200672 2.486263 2.045090 4.782474 11.975736 43 H 4.004790 3.236583 2.078591 4.666571 11.941977 11 12 13 14 15 11 C 0.000000 12 C 2.084437 0.000000 13 C 3.453467 2.515639 0.000000 14 C 4.237725 3.203301 1.543477 0.000000 15 C 3.952157 3.586316 2.540896 1.563297 0.000000 16 C 4.043190 3.696033 3.549630 2.561537 1.394291 17 C 4.429581 4.636978 4.679309 3.828358 2.392036 18 C 4.796920 5.408645 5.066556 4.355362 2.792459 19 C 4.665253 5.283159 4.387390 3.831263 2.395129 20 C 4.234389 4.445842 3.129584 2.573405 1.390431 21 C 5.580305 4.613976 2.510586 1.468524 2.417333 22 C 6.775532 5.533682 3.598684 2.560042 3.594719 23 C 8.821789 7.250449 5.670169 4.725814 5.816284 24 C 8.984307 7.651592 5.716977 4.780739 5.730664 25 C 10.335761 9.075545 7.033604 6.144004 6.998175 26 C 11.465522 10.062610 8.149819 7.277711 8.207148 27 C 12.719177 11.380230 9.382349 8.532076 9.396708 28 C 12.955132 11.800453 9.640575 8.811602 9.543921 29 C 11.972257 10.977199 8.722388 7.906700 8.531827 30 C 10.635148 9.606952 7.384524 6.537286 7.205949 31 C 14.322460 13.207097 11.011210 10.203709 10.894792 32 H 1.077018 3.123504 4.436190 5.183914 4.688830 33 H 3.141129 1.076057 2.845640 3.322474 4.000132 34 H 4.243372 3.474788 3.778440 2.786214 2.171969 35 H 5.570903 6.356618 6.137605 5.433727 3.870479 36 H 5.826135 5.203383 2.912030 2.183832 2.662874 37 H 9.667260 7.985402 6.581301 5.669855 6.774183 38 H 11.459789 9.910499 8.188061 7.323572 8.346723 39 H 13.599626 12.175465 10.260499 9.418779 10.327984 40 H 12.341202 11.502244 9.172471 8.397349 8.899922 41 H 9.906444 9.041957 6.746749 5.922043 6.466741 42 H 3.735410 3.332568 1.083584 2.172291 2.846590 43 H 4.123334 2.791412 1.088527 2.146697 3.470712 16 17 18 19 20 16 C 0.000000 17 C 1.383217 0.000000 18 C 2.426819 1.395005 0.000000 19 C 2.766458 2.370251 1.372862 0.000000 20 C 2.396520 2.732306 2.382478 1.360228 0.000000 21 C 3.540176 4.676339 4.974466 4.246738 2.979643 22 C 4.472483 5.646717 6.064589 5.451383 4.267680 23 C 6.403286 7.595965 8.191587 7.743791 6.631640 24 C 6.511707 7.599854 7.964667 7.351897 6.274556 25 C 7.810359 8.809218 9.052506 8.381434 7.380343 26 C 8.930988 9.965750 10.301868 9.698633 8.690056 27 C 10.150492 11.122300 11.366745 10.721605 9.768466 28 C 10.383729 11.254345 11.328013 10.592793 9.719232 29 C 9.443208 10.249894 10.209464 9.405235 8.572136 30 C 8.122271 8.986609 9.015262 8.227531 7.326578 31 C 11.740571 12.563002 12.574752 11.821491 10.999748 32 H 4.681333 4.777194 4.971351 4.923628 4.757698 33 H 4.033242 5.127073 6.056973 5.986681 5.063040 34 H 1.079101 2.123215 3.389754 3.843801 3.391025 35 H 3.388375 2.139210 1.084526 2.167361 3.379733 36 H 3.944283 4.863321 4.851977 3.891947 2.678764 37 H 7.254621 8.451219 9.125322 8.749275 7.655091 38 H 8.975673 10.078634 10.552832 10.035162 8.985257 39 H 11.031269 12.026975 12.331305 11.727440 10.763828 40 H 9.856140 10.565038 10.384200 9.518842 8.775198 41 H 7.454317 8.250888 8.166823 7.307632 6.443742 42 H 4.061335 5.011804 5.103530 4.177753 2.932276 43 H 4.392451 5.618053 6.104441 5.448474 4.159938 21 22 23 24 25 21 C 0.000000 22 C 1.382826 0.000000 23 C 3.793036 2.425034 0.000000 24 C 3.527406 2.222022 1.393115 0.000000 25 C 4.798575 3.597958 2.544307 1.468283 0.000000 26 C 6.015042 4.722030 3.012384 2.501616 1.397126 27 C 7.207962 5.974591 4.393093 3.767489 2.414540 28 C 7.398565 6.315926 5.202678 4.255386 2.787317 29 C 6.453388 5.531618 4.953050 3.747518 2.414461 30 C 5.091458 4.150598 3.779916 2.472142 1.397675 31 C 8.775956 7.728012 6.605693 5.683514 4.215462 32 H 6.484191 7.728417 9.833361 9.944572 11.271559 33 H 4.653199 5.332319 6.744768 7.321318 8.770742 34 H 3.867008 4.577252 6.213301 6.551025 7.915362 35 H 5.998911 7.045086 9.116415 8.856011 9.880032 36 H 1.080505 2.085884 4.455175 3.865676 4.915635 37 H 4.835817 3.483720 1.076972 2.223988 2.929047 38 H 6.196761 4.835500 2.706501 2.735155 2.157721 39 H 8.141762 6.862365 5.047390 4.641311 3.394985 40 H 6.931033 6.170199 5.894853 4.613006 3.395210 41 H 4.456866 3.756222 4.048089 2.657633 2.139977 42 H 2.695353 3.896861 6.108444 5.917586 7.108334 43 H 2.832605 3.576378 5.317494 5.502843 6.823000 26 27 28 29 30 26 C 0.000000 27 C 1.382035 0.000000 28 C 2.404001 1.397495 0.000000 29 C 2.783004 2.421319 1.397700 0.000000 30 C 2.410499 2.783389 2.404165 1.381727 0.000000 31 C 3.708796 2.445703 1.428147 2.448108 3.710288 32 H 12.435381 13.669020 13.850524 12.821036 11.501504 33 H 9.645802 10.994507 11.532415 10.818025 9.445475 34 H 8.921886 10.197381 10.571087 9.743369 8.401932 35 H 11.125237 12.142551 12.049071 10.913959 9.776235 36 H 6.239671 7.306165 7.292231 6.200658 4.906400 37 H 2.878592 4.208542 5.252179 5.286936 4.299237 38 H 1.080668 2.125146 3.377189 3.863582 3.396197 39 H 2.141969 1.080049 2.149792 3.398608 3.863415 40 H 3.863159 3.398522 2.149807 1.080178 2.141855 41 H 3.384334 3.863093 3.387746 2.141899 1.079801 42 H 8.305814 9.452746 9.564156 8.548783 7.265891 43 H 7.825859 9.078104 9.441937 8.634228 7.309178 31 32 33 34 35 31 C 0.000000 32 H 15.201166 0.000000 33 H 12.951882 4.152184 0.000000 34 H 11.955251 4.964253 3.560727 0.000000 35 H 13.251099 5.579641 7.024144 4.254083 0.000000 36 H 8.606782 6.629522 5.416629 4.505782 5.822570 37 H 6.582870 10.696237 7.375468 6.956324 10.033573 38 H 4.568866 12.464625 9.388438 8.837370 11.406369 39 H 2.663615 14.570583 11.724458 11.010634 13.108394 40 H 2.667043 13.135319 11.430808 10.256635 11.029508 41 H 4.586999 10.725044 8.990054 7.847395 8.914863 42 H 10.885325 4.574227 3.829846 4.517606 6.137535 43 H 10.816961 5.148439 2.784121 4.424753 7.181986 36 37 38 39 40 36 H 0.000000 37 H 5.529373 0.000000 38 H 6.592584 2.209892 0.000000 39 H 8.304800 4.652898 2.449317 0.000000 40 H 6.521687 6.307823 4.943704 4.288407 0.000000 41 H 4.095532 4.776706 4.284276 4.943136 2.476075 42 H 2.678932 7.081436 8.471518 10.381580 8.886881 43 H 3.385866 6.143137 7.773451 9.895069 9.165684 41 42 43 41 H 0.000000 42 H 6.528435 0.000000 43 H 6.793431 1.780319 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3366378 0.0584630 0.0557306 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.4821846560 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.4469386770 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-47478.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= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 235. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 2137 1837. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 235. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 934 567. Error on total polarization charges = 0.00602 SCF Done: E(RPW6B95D3) = -1756.79213802 A.U. after 6 cycles NFock= 6 Conv=0.11D-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 -0.000000568 -0.000000070 -0.000000187 2 9 -0.000000993 0.000001118 0.000000379 3 9 0.000000426 -0.000000162 0.000000002 4 8 -0.000000857 -0.000000080 -0.000000222 5 1 -0.000000902 0.000000223 -0.000000075 6 7 -0.000001337 -0.000000479 -0.000000542 7 7 -0.000000528 -0.000000549 -0.000000390 8 7 -0.000000700 -0.000000572 -0.000000460 9 7 0.000000355 -0.000000037 0.000000009 10 7 0.000002022 0.000000132 0.000000508 11 6 -0.000000922 -0.000000479 -0.000000451 12 6 -0.000001180 -0.000000521 -0.000000526 13 6 -0.000000373 -0.000000586 -0.000000396 14 6 -0.000000391 -0.000000131 -0.000000137 15 6 -0.000000324 0.000000235 0.000000027 16 6 -0.000000677 0.000000527 0.000000147 17 6 -0.000000626 0.000000803 0.000000301 18 6 -0.000000183 0.000000847 0.000000402 19 6 0.000000191 0.000000487 0.000000328 20 6 0.000000123 0.000000206 0.000000138 21 6 0.000000000 -0.000000128 -0.000000061 22 6 -0.000000024 -0.000000067 -0.000000064 23 6 -0.000000246 -0.000000070 -0.000000084 24 6 0.000000238 -0.000000011 0.000000052 25 6 0.000000611 0.000000017 0.000000135 26 6 0.000000509 -0.000000017 0.000000136 27 6 0.000000868 0.000000077 0.000000219 28 6 0.000001342 0.000000077 0.000000341 29 6 0.000001443 0.000000047 0.000000390 30 6 0.000001079 0.000000067 0.000000271 31 6 0.000001744 0.000000071 0.000000345 32 1 -0.000000914 -0.000000448 -0.000000433 33 1 -0.000001394 -0.000000543 -0.000000587 34 1 -0.000001037 0.000000531 0.000000058 35 1 -0.000000140 0.000001103 0.000000551 36 1 0.000000365 -0.000000154 0.000000002 37 1 -0.000000431 -0.000000047 -0.000000088 38 1 0.000000160 -0.000000059 0.000000005 39 1 0.000000804 0.000000016 0.000000168 40 1 0.000001813 0.000000100 0.000000439 41 1 0.000001160 0.000000051 0.000000271 42 1 -0.000000021 -0.000000704 -0.000000376 43 1 -0.000000488 -0.000000822 -0.000000544 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002022 RMS 0.000000593 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 0.000000011 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= -1.82D-12 DEPred=-1.45D-11 R= 1.26D-01 Trust test= 1.26D-01 RLast= 9.36D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 ITU= 0 -1 1 0 Eigenvalues --- 0.00088 0.00358 0.00550 0.00669 0.01097 Eigenvalues --- 0.01197 0.01464 0.01527 0.01618 0.01841 Eigenvalues --- 0.01851 0.01883 0.01974 0.02090 0.02121 Eigenvalues --- 0.02124 0.02138 0.02182 0.02188 0.02217 Eigenvalues --- 0.02228 0.02233 0.02254 0.02259 0.02282 Eigenvalues --- 0.02308 0.02372 0.02430 0.02508 0.02525 Eigenvalues --- 0.02590 0.03439 0.04318 0.05325 0.05452 Eigenvalues --- 0.05611 0.06246 0.06384 0.07232 0.07487 Eigenvalues --- 0.08114 0.08145 0.09310 0.12728 0.13095 Eigenvalues --- 0.15432 0.15736 0.15847 0.15914 0.15984 Eigenvalues --- 0.16001 0.16005 0.16011 0.16038 0.16124 Eigenvalues --- 0.16224 0.16605 0.19853 0.21691 0.22056 Eigenvalues --- 0.22867 0.23070 0.23319 0.23469 0.23663 Eigenvalues --- 0.23930 0.24311 0.24802 0.24915 0.24936 Eigenvalues --- 0.25165 0.25825 0.25876 0.26277 0.26630 Eigenvalues --- 0.27593 0.31315 0.32907 0.34214 0.34700 Eigenvalues --- 0.34925 0.35423 0.35518 0.35801 0.35862 Eigenvalues --- 0.35884 0.35947 0.35985 0.36073 0.36273 Eigenvalues --- 0.36450 0.36544 0.37123 0.38708 0.39802 Eigenvalues --- 0.40620 0.41181 0.41773 0.42313 0.43012 Eigenvalues --- 0.43799 0.44835 0.45073 0.46147 0.46323 Eigenvalues --- 0.46748 0.47257 0.47505 0.47651 0.49490 Eigenvalues --- 0.49886 0.51398 0.52340 0.52705 0.53654 Eigenvalues --- 0.53965 0.54467 0.54671 0.56096 0.57069 Eigenvalues --- 0.60953 0.67432 1.28700 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 84 83 82 81 80 79 78 77 76 75 RFO step: Lambda=-7.43092360D-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= 8.75170920D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000631 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34424 -0.00000 0.00000 -0.00000 -0.00000 3.34424 R2 3.19374 0.00000 0.00000 0.00000 0.00000 3.19374 R3 2.53761 0.00000 0.00000 0.00000 0.00000 2.53761 R4 2.57882 -0.00000 0.00000 -0.00000 -0.00000 2.57882 R5 1.82276 -0.00000 0.00000 -0.00000 -0.00000 1.82276 R6 2.66387 0.00000 0.00000 0.00000 0.00000 2.66387 R7 2.56532 -0.00000 0.00000 0.00000 0.00000 2.56532 R8 2.48643 0.00000 0.00000 0.00000 0.00000 2.48643 R9 2.55376 -0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48837 -0.00000 0.00000 -0.00000 -0.00000 2.48837 R11 2.54294 -0.00000 0.00000 -0.00000 -0.00000 2.54294 R12 2.71707 -0.00000 0.00000 -0.00000 -0.00000 2.71707 R13 2.52435 -0.00000 0.00000 -0.00000 -0.00000 2.52435 R14 2.53347 0.00000 0.00000 0.00000 0.00000 2.53347 R15 2.18966 0.00000 0.00000 0.00000 0.00000 2.18966 R16 2.03527 -0.00000 0.00000 0.00000 0.00000 2.03527 R17 2.03345 -0.00000 0.00000 0.00000 0.00000 2.03345 R18 2.91675 0.00000 0.00000 -0.00000 -0.00000 2.91675 R19 2.04768 -0.00000 0.00000 -0.00000 -0.00000 2.04768 R20 2.05702 -0.00000 0.00000 -0.00000 -0.00000 2.05702 R21 2.95420 -0.00000 0.00000 -0.00000 -0.00000 2.95420 R22 2.77511 -0.00000 0.00000 -0.00000 -0.00000 2.77511 R23 2.63483 -0.00000 0.00000 -0.00000 -0.00000 2.63483 R24 2.62753 -0.00000 0.00000 -0.00000 -0.00000 2.62753 R25 2.61390 -0.00000 0.00000 -0.00000 -0.00000 2.61390 R26 2.03921 -0.00000 0.00000 -0.00000 -0.00000 2.03921 R27 2.63618 0.00000 0.00000 0.00000 0.00000 2.63618 R28 2.59433 0.00000 0.00000 -0.00000 -0.00000 2.59433 R29 2.04946 0.00000 0.00000 0.00000 0.00000 2.04946 R30 2.57046 -0.00000 0.00000 -0.00000 -0.00000 2.57046 R31 2.61316 -0.00000 0.00000 -0.00000 -0.00000 2.61316 R32 2.04186 -0.00000 0.00000 -0.00000 -0.00000 2.04186 R33 2.63261 0.00000 0.00000 0.00000 0.00000 2.63261 R34 2.03518 0.00000 0.00000 0.00000 0.00000 2.03518 R35 2.77465 0.00000 0.00000 0.00000 0.00000 2.77465 R36 2.64018 0.00000 0.00000 0.00000 0.00000 2.64018 R37 2.64122 0.00000 0.00000 0.00000 0.00000 2.64122 R38 2.61167 -0.00000 0.00000 -0.00000 -0.00000 2.61167 R39 2.04217 0.00000 0.00000 0.00000 0.00000 2.04217 R40 2.64088 -0.00000 0.00000 -0.00000 -0.00000 2.64088 R41 2.04100 -0.00000 0.00000 -0.00000 -0.00000 2.04100 R42 2.64127 -0.00000 0.00000 -0.00000 -0.00000 2.64127 R43 2.69881 -0.00000 0.00000 -0.00000 -0.00000 2.69881 R44 2.61109 -0.00000 0.00000 -0.00000 -0.00000 2.61109 R45 2.04124 -0.00000 0.00000 -0.00000 -0.00000 2.04124 R46 2.04053 0.00000 0.00000 -0.00000 -0.00000 2.04053 A1 1.55286 0.00000 0.00000 0.00000 0.00000 1.55286 A2 1.89948 0.00000 0.00000 0.00000 0.00000 1.89948 A3 1.78828 -0.00000 0.00000 -0.00000 -0.00000 1.78828 A4 1.78391 0.00000 0.00000 -0.00000 -0.00000 1.78391 A5 1.91521 0.00000 0.00000 0.00000 0.00000 1.91521 A6 2.10281 -0.00000 0.00000 -0.00000 -0.00000 2.10281 A7 2.25650 0.00000 0.00000 -0.00000 -0.00000 2.25650 A8 1.95894 0.00000 0.00000 0.00000 0.00000 1.95894 A9 2.01197 -0.00000 0.00000 -0.00000 -0.00000 2.01197 A10 2.15007 0.00000 0.00000 -0.00000 -0.00000 2.15007 A11 2.12112 0.00000 0.00000 0.00000 0.00000 2.12112 A12 1.92524 0.00000 0.00000 0.00000 0.00000 1.92524 A13 2.21875 -0.00000 0.00000 0.00000 0.00000 2.21875 A14 2.13919 0.00000 0.00000 -0.00000 -0.00000 2.13919 A15 1.93450 0.00000 0.00000 0.00000 0.00000 1.93450 A16 1.87756 -0.00000 0.00000 -0.00000 -0.00000 1.87756 A17 1.91910 0.00000 0.00000 -0.00000 -0.00000 1.91910 A18 1.92570 -0.00000 0.00000 0.00000 0.00000 1.92570 A19 1.88581 0.00000 0.00000 -0.00000 -0.00000 1.88581 A20 1.92151 -0.00000 0.00000 -0.00000 -0.00000 1.92151 A21 1.83263 0.00000 0.00000 0.00000 0.00000 1.83263 A22 1.94308 -0.00000 0.00000 -0.00000 -0.00000 1.94308 A23 1.95931 -0.00000 0.00000 0.00000 0.00000 1.95931 A24 1.91532 -0.00000 0.00000 0.00000 0.00000 1.91532 A25 1.97051 -0.00000 0.00000 0.00000 0.00000 1.97051 A26 1.84494 0.00000 0.00000 -0.00000 -0.00000 1.84494 A27 2.09276 -0.00000 0.00000 -0.00000 -0.00000 2.09276 A28 2.11351 -0.00000 0.00000 -0.00000 -0.00000 2.11351 A29 2.07288 0.00000 0.00000 0.00000 0.00000 2.07288 A30 2.07531 -0.00000 0.00000 -0.00000 -0.00000 2.07531 A31 2.13493 0.00000 0.00000 0.00000 0.00000 2.13493 A32 2.07045 -0.00000 0.00000 -0.00000 -0.00000 2.07045 A33 2.06678 0.00000 0.00000 0.00000 0.00000 2.06678 A34 2.08972 0.00000 0.00000 0.00000 0.00000 2.08972 A35 2.12474 -0.00000 0.00000 -0.00000 -0.00000 2.12474 A36 2.05626 -0.00000 0.00000 -0.00000 -0.00000 2.05626 A37 2.07205 0.00000 0.00000 -0.00000 -0.00000 2.07205 A38 2.15264 0.00000 0.00000 0.00000 0.00000 2.15264 A39 2.11738 0.00000 0.00000 0.00000 0.00000 2.11738 A40 2.05698 -0.00000 0.00000 0.00000 0.00000 2.05698 A41 2.11133 0.00000 0.00000 0.00000 0.00000 2.11133 A42 2.11337 -0.00000 0.00000 -0.00000 -0.00000 2.11337 A43 2.22921 -0.00000 0.00000 -0.00000 -0.00000 2.22921 A44 2.04357 0.00000 0.00000 0.00000 0.00000 2.04357 A45 2.01020 0.00000 0.00000 0.00000 0.00000 2.01020 A46 1.96628 0.00000 0.00000 0.00000 0.00000 1.96628 A47 2.19193 -0.00000 0.00000 -0.00000 -0.00000 2.19193 A48 2.12377 -0.00000 0.00000 0.00000 0.00000 2.12377 A49 1.94758 -0.00000 0.00000 -0.00000 -0.00000 1.94758 A50 2.10236 0.00000 0.00000 -0.00000 -0.00000 2.10236 A51 2.23321 0.00000 0.00000 0.00000 0.00000 2.23321 A52 1.99908 -0.00000 0.00000 -0.00000 -0.00000 1.99908 A53 2.09328 0.00000 0.00000 -0.00000 -0.00000 2.09328 A54 2.19076 0.00000 0.00000 0.00000 0.00000 2.19076 A55 2.12246 0.00000 0.00000 0.00000 0.00000 2.12246 A56 2.08037 0.00000 0.00000 -0.00000 -0.00000 2.08037 A57 2.08036 -0.00000 0.00000 -0.00000 -0.00000 2.08036 A58 2.10554 -0.00000 0.00000 0.00000 0.00000 2.10554 A59 2.10442 0.00000 0.00000 0.00000 0.00000 2.10442 A60 2.07321 0.00000 0.00000 -0.00000 -0.00000 2.07321 A61 2.08986 0.00000 0.00000 0.00000 0.00000 2.08986 A62 2.10170 -0.00000 0.00000 -0.00000 -0.00000 2.10170 A63 2.09162 0.00000 0.00000 0.00000 0.00000 2.09162 A64 2.09527 0.00000 0.00000 0.00000 0.00000 2.09527 A65 2.09238 -0.00000 0.00000 -0.00000 -0.00000 2.09238 A66 2.09554 -0.00000 0.00000 0.00000 0.00000 2.09554 A67 2.09022 0.00000 0.00000 0.00000 0.00000 2.09022 A68 2.09117 0.00000 0.00000 0.00000 0.00000 2.09117 A69 2.10179 -0.00000 0.00000 -0.00000 -0.00000 2.10179 A70 2.10512 -0.00000 0.00000 0.00000 0.00000 2.10512 A71 2.07568 -0.00000 0.00000 -0.00000 -0.00000 2.07568 A72 2.10239 0.00000 0.00000 0.00000 0.00000 2.10239 A73 3.14039 0.00000 0.00000 0.00000 0.00000 3.14039 A74 3.14133 -0.00000 0.00000 -0.00000 -0.00000 3.14133 D1 -0.00331 0.00000 0.00000 0.00000 0.00000 -0.00331 D2 3.08612 0.00000 0.00000 0.00000 0.00000 3.08612 D3 -0.00231 -0.00000 0.00000 0.00000 0.00000 -0.00231 D4 3.13036 -0.00000 0.00000 0.00000 0.00000 3.13036 D5 -2.86312 0.00000 0.00000 -0.00000 -0.00000 -2.86312 D6 -0.79163 0.00000 0.00000 0.00000 0.00000 -0.79163 D7 1.27285 -0.00000 0.00000 -0.00000 -0.00000 1.27285 D8 0.00408 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0.00000 -0.00000 -0.00000 0.00822 D27 -3.08352 -0.00000 0.00000 -0.00000 -0.00000 -3.08352 D28 -0.01022 0.00000 0.00000 0.00000 0.00000 -0.01022 D29 -3.14069 0.00000 0.00000 0.00000 0.00000 -3.14069 D30 1.21083 0.00000 0.00000 0.00000 0.00000 1.21083 D31 -0.87924 0.00000 0.00000 0.00000 0.00000 -0.87924 D32 -2.93236 0.00000 0.00000 0.00000 0.00000 -2.93236 D33 -2.99446 -0.00000 0.00000 0.00000 0.00000 -2.99446 D34 1.19865 0.00000 0.00000 0.00000 0.00000 1.19865 D35 -0.85447 -0.00000 0.00000 0.00000 0.00000 -0.85447 D36 -0.89297 -0.00000 0.00000 0.00000 0.00000 -0.89297 D37 -2.98304 0.00000 0.00000 0.00000 0.00000 -2.98304 D38 1.24702 0.00000 0.00000 0.00000 0.00000 1.24702 D39 -0.07081 -0.00000 0.00000 0.00000 0.00000 -0.07081 D40 -3.11477 -0.00000 0.00000 0.00000 0.00000 -3.11477 D41 1.95042 0.00000 0.00000 0.00000 0.00000 1.95042 D42 -1.09354 0.00000 0.00000 0.00000 0.00000 -1.09354 D43 -2.20289 0.00000 0.00000 0.00000 0.00000 -2.20289 D44 1.03634 0.00000 0.00000 0.00000 0.00000 1.03634 D45 0.08882 -0.00000 0.00000 -0.00000 -0.00000 0.08882 D46 -3.02962 0.00000 0.00000 -0.00000 -0.00000 -3.02962 D47 -1.97871 -0.00000 0.00000 -0.00000 -0.00000 -1.97871 D48 1.18604 -0.00000 0.00000 -0.00000 -0.00000 1.18604 D49 2.21045 -0.00000 0.00000 -0.00000 -0.00000 2.21045 D50 -0.90800 -0.00000 0.00000 -0.00000 -0.00000 -0.90800 D51 -3.07612 -0.00000 0.00000 -0.00000 -0.00000 -3.07612 D52 -0.01163 -0.00000 0.00000 -0.00000 -0.00000 -0.01163 D53 -0.02989 -0.00000 0.00000 -0.00000 -0.00000 -0.02989 D54 3.03459 -0.00000 0.00000 0.00000 0.00000 3.03459 D55 0.05172 0.00000 0.00000 0.00000 0.00000 0.05172 D56 3.13505 0.00000 0.00000 0.00000 0.00000 3.13505 D57 -2.99332 0.00000 0.00000 0.00000 0.00000 -2.99332 D58 0.09000 0.00000 0.00000 0.00000 0.00000 0.09000 D59 3.13999 0.00000 0.00000 -0.00000 -0.00000 3.13999 D60 -0.06866 0.00000 0.00000 -0.00000 -0.00000 -0.06866 D61 0.07263 -0.00000 0.00000 -0.00000 -0.00000 0.07263 D62 -3.13603 -0.00000 0.00000 -0.00000 -0.00000 -3.13603 D63 -3.10264 -0.00000 0.00000 0.00000 0.00000 -3.10264 D64 0.10828 0.00000 0.00000 0.00000 0.00000 0.10828 D65 0.10687 -0.00000 0.00000 0.00000 0.00000 0.10687 D66 -2.96539 0.00000 0.00000 0.00000 0.00000 -2.96539 D67 -0.04617 -0.00000 0.00000 -0.00000 -0.00000 -0.04617 D68 3.02264 -0.00000 0.00000 -0.00000 -0.00000 3.02264 D69 3.03001 0.00000 0.00000 0.00000 0.00000 3.03001 D70 -0.05150 0.00000 0.00000 -0.00000 -0.00000 -0.05150 D71 0.09394 -0.00000 0.00000 0.00000 0.00000 0.09394 D72 -3.10423 0.00000 0.00000 0.00000 0.00000 -3.10423 D73 -3.07043 -0.00000 0.00000 -0.00000 -0.00000 -3.07043 D74 0.01459 0.00000 0.00000 0.00000 0.00000 0.01459 D75 0.00762 0.00000 0.00000 -0.00000 -0.00000 0.00762 D76 3.13738 -0.00000 0.00000 0.00000 0.00000 3.13738 D77 -3.12421 0.00000 0.00000 -0.00000 -0.00000 -3.12421 D78 0.00554 -0.00000 0.00000 -0.00000 -0.00000 0.00554 D79 -3.06106 -0.00000 0.00000 -0.00001 -0.00001 -3.06107 D80 0.08038 -0.00000 0.00000 -0.00001 -0.00001 0.08037 D81 0.09296 -0.00000 0.00000 -0.00001 -0.00001 0.09295 D82 -3.04878 -0.00000 0.00000 -0.00001 -0.00001 -3.04879 D83 -3.13844 0.00000 0.00000 -0.00000 -0.00000 -3.13844 D84 0.01037 -0.00000 0.00000 -0.00000 -0.00000 0.01037 D85 0.00330 0.00000 0.00000 -0.00000 -0.00000 0.00330 D86 -3.13107 -0.00000 0.00000 -0.00000 -0.00000 -3.13107 D87 3.13867 -0.00000 0.00000 0.00000 0.00000 3.13867 D88 -0.00176 -0.00000 0.00000 0.00000 0.00000 -0.00176 D89 -0.00307 0.00000 0.00000 0.00000 0.00000 -0.00307 D90 3.13969 -0.00000 0.00000 0.00000 0.00000 3.13969 D91 -0.00119 -0.00000 0.00000 0.00000 0.00000 -0.00119 D92 -3.14033 -0.00000 0.00000 -0.00000 -0.00000 -3.14033 D93 3.13331 0.00000 0.00000 0.00000 0.00000 3.13331 D94 -0.00583 0.00000 0.00000 0.00000 0.00000 -0.00583 D95 -0.00119 0.00000 0.00000 0.00000 0.00000 -0.00119 D96 3.14154 -0.00000 0.00000 -0.00000 -0.00000 3.14154 D97 3.13796 0.00000 0.00000 0.00000 0.00000 3.13796 D98 -0.00250 0.00000 0.00000 0.00000 0.00000 -0.00250 D99 0.00142 0.00000 0.00000 -0.00000 -0.00000 0.00142 D100 -3.14100 0.00000 0.00000 -0.00000 -0.00000 -3.14100 D101 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D102 -0.00054 0.00000 0.00000 0.00000 0.00000 -0.00054 D103 0.00073 -0.00000 0.00000 -0.00000 -0.00000 0.00073 D104 3.14114 -0.00000 0.00000 -0.00000 -0.00000 3.14114 D105 -3.14003 -0.00000 0.00000 -0.00000 -0.00000 -3.14003 D106 0.00038 0.00000 0.00000 -0.00000 -0.00000 0.00038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000039 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-2.464314D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230423 5.330084 7.763597 2 9 0 -0.203581 7.355429 1.467817 3 9 0 3.054933 10.102380 4.835540 4 8 0 2.795745 5.892482 5.092401 5 1 0 1.848585 5.713661 5.056490 6 7 0 4.825375 6.250012 1.486282 7 7 0 4.794778 8.246446 2.543002 8 7 0 4.713262 7.233242 3.433530 9 7 0 1.924307 7.702738 8.770838 10 7 0 -0.168176 9.200036 15.905341 11 6 0 4.864256 7.603939 1.395708 12 6 0 4.719670 6.055153 2.783237 13 6 0 4.478086 7.503269 4.826039 14 6 0 2.992693 7.285280 5.184378 15 6 0 2.086294 8.055939 4.170265 16 6 0 1.291248 7.347093 3.270550 17 6 0 0.557313 8.048032 2.330702 18 6 0 0.529599 9.442643 2.312421 19 6 0 1.357716 10.111255 3.179560 20 6 0 2.140999 9.441472 4.067297 21 6 0 2.641613 7.810411 6.510102 22 6 0 2.259318 7.094469 7.629693 23 6 0 1.765550 5.490817 9.380488 24 6 0 1.654980 6.829082 9.751420 25 6 0 1.266452 7.316553 11.080808 26 6 0 1.070456 6.442317 12.152842 27 6 0 0.701233 6.922706 13.394986 28 6 0 0.523252 8.296111 13.582259 29 6 0 0.719717 9.179047 12.516711 30 6 0 1.088511 8.688658 11.278697 31 6 0 0.141665 8.795878 14.864533 32 1 0 4.952239 8.129955 0.460008 33 1 0 4.647785 5.110995 3.294408 34 1 0 1.281011 6.268621 3.235137 35 1 0 -0.185322 9.941262 1.667082 36 1 0 2.660964 8.883477 6.635186 37 1 0 1.585630 4.618594 9.986066 38 1 0 1.211403 5.378265 12.027259 39 1 0 0.551800 6.243776 14.221563 40 1 0 0.581636 10.239933 12.665841 41 1 0 1.242858 9.360576 10.447629 42 1 0 4.763424 8.531821 5.012634 43 1 0 5.075300 6.832095 5.440655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.047215 0.000000 3 F 5.659342 5.431870 0.000000 4 O 2.787682 4.926842 4.225684 0.000000 5 H 2.760682 4.448073 4.556857 0.964561 0.000000 6 N 6.854541 5.149047 5.403030 4.153471 4.679245 7 N 6.506589 5.189752 3.424512 4.004587 4.627383 8 N 5.341909 5.296631 3.598283 2.868164 3.626225 9 N 2.595714 7.614633 4.745858 4.191340 4.214089 10 N 9.328333 14.554928 11.564738 11.689500 11.572368 11 C 7.256550 5.074438 4.620422 4.568738 5.105756 12 C 5.614808 5.259225 4.833564 3.010015 3.677965 13 C 4.289986 5.763464 2.963247 2.344325 3.189057 14 C 3.325090 4.902439 2.839298 1.409658 1.948159 15 C 4.512549 3.610743 2.359825 2.456462 2.515585 16 C 5.013766 2.341886 3.626484 2.774625 2.483607 17 C 6.301023 1.342844 4.090558 4.157398 3.813999 18 C 7.037135 2.367988 3.630247 5.046518 4.814036 19 C 6.680914 3.600317 2.371265 4.850251 4.806521 20 C 5.529390 4.075037 1.364650 3.751648 3.867892 21 C 2.809333 5.807475 2.868469 2.389997 2.671749 22 C 1.769695 6.640985 4.181845 2.858387 2.949017 23 C 1.690052 8.364485 6.601937 4.428355 4.330532 24 C 2.555302 8.505843 6.069615 4.887230 4.829494 25 C 3.984870 9.724819 7.068442 6.342534 6.261035 26 C 4.674190 10.799384 8.418855 7.288948 7.175977 27 C 6.048752 11.969264 9.429440 8.624457 8.503453 28 C 6.750450 12.172627 9.283163 9.111495 9.006347 29 C 6.299908 11.236375 8.081223 8.380441 8.302900 30 C 4.993988 9.985006 6.883291 7.000250 6.938600 31 C 8.173000 13.478356 10.524960 10.534155 10.421677 32 H 8.281907 5.310183 5.160960 5.578155 6.049693 33 H 5.085793 5.648864 5.461336 2.696953 3.362092 34 H 4.721143 2.551192 4.517277 2.425970 1.986818 35 H 8.016626 2.593563 4.534792 6.083765 5.787700 36 H 3.753036 6.102642 2.208996 3.368145 3.633176 37 H 2.421021 9.124259 7.665421 5.199531 5.056583 38 H 4.384009 10.835736 8.799812 7.132098 7.007861 39 H 6.734830 12.824368 10.452365 9.407460 9.271529 40 H 7.131417 11.590196 8.212779 9.008862 8.943965 41 H 4.942082 9.313958 5.943856 6.566399 6.536916 42 H 4.922907 6.214561 2.327437 3.293059 4.054656 43 H 3.968051 6.627511 3.891376 2.490086 3.436593 6 7 8 9 10 6 N 0.000000 7 N 2.259058 0.000000 8 N 2.184281 1.351394 0.000000 9 N 7.974419 6.879038 6.040328 0.000000 10 N 15.541797 14.286089 13.536720 7.584294 0.000000 11 C 1.357510 1.316787 2.076760 7.940126 15.440284 12 C 1.315764 2.205701 1.345666 6.810283 14.351688 13 C 3.584025 2.421747 1.437812 4.703511 12.133331 14 C 4.255163 3.338894 2.455308 3.765424 11.340037 15 C 4.238832 3.165464 2.849662 4.616954 12.004316 16 C 4.108194 3.689565 3.427785 5.548010 12.853064 17 C 4.707683 4.247417 4.376303 6.592666 13.642737 18 C 5.415633 4.435742 4.862239 6.832542 13.612980 19 C 5.459033 3.961832 4.427996 6.114276 12.849287 20 C 4.904379 3.285438 3.448837 5.019308 12.063576 21 C 5.695825 4.534769 3.753685 2.374247 9.904367 22 C 6.711128 5.799140 4.863012 1.335828 8.877640 23 C 8.500434 7.970001 6.862315 2.299885 7.750569 24 C 8.871258 7.989276 7.030802 1.340654 6.842227 25 C 10.288750 9.284822 8.388582 2.432668 5.374177 26 C 11.309814 10.463005 9.482722 3.708864 4.818763 27 C 12.620550 11.673686 10.743529 4.846349 3.499141 28 C 13.000286 11.836959 11.030983 5.046268 2.586864 29 C 12.128728 10.814377 10.111318 4.202629 3.503085 30 C 10.761158 9.499701 8.763772 2.821338 4.821474 31 C 14.401256 13.182316 12.410043 6.442506 1.158718 32 H 2.145581 2.092183 3.114969 8.855551 16.307116 33 H 2.144345 3.227579 2.127810 6.642722 14.104941 34 H 3.952386 4.091136 3.570742 5.754520 13.085389 35 H 6.226163 5.333014 5.869399 7.741116 14.257550 36 H 6.175032 4.658856 4.145577 2.549081 9.697423 37 H 9.241417 8.880267 7.717137 3.332180 7.687865 38 H 11.177340 10.536516 9.463411 4.063950 5.616822 39 H 13.433200 12.585799 11.605106 5.807129 3.477492 40 H 12.606003 11.144345 10.552066 4.838509 3.483958 41 H 10.139811 8.737307 8.109676 2.454471 5.639452 42 H 4.200672 2.486263 2.045090 4.782474 11.975736 43 H 4.004790 3.236583 2.078591 4.666572 11.941978 11 12 13 14 15 11 C 0.000000 12 C 2.084437 0.000000 13 C 3.453467 2.515639 0.000000 14 C 4.237725 3.203301 1.543477 0.000000 15 C 3.952157 3.586316 2.540896 1.563297 0.000000 16 C 4.043191 3.696033 3.549630 2.561537 1.394291 17 C 4.429581 4.636978 4.679309 3.828358 2.392036 18 C 4.796920 5.408645 5.066556 4.355362 2.792459 19 C 4.665252 5.283158 4.387390 3.831263 2.395129 20 C 4.234388 4.445842 3.129584 2.573405 1.390431 21 C 5.580305 4.613976 2.510586 1.468524 2.417333 22 C 6.775532 5.533683 3.598684 2.560042 3.594719 23 C 8.821790 7.250450 5.670170 4.725814 5.816283 24 C 8.984307 7.651592 5.716978 4.780739 5.730663 25 C 10.335761 9.075546 7.033605 6.144004 6.998174 26 C 11.465523 10.062612 8.149823 7.277711 8.207146 27 C 12.719179 11.380233 9.382352 8.532077 9.396706 28 C 12.955132 11.800453 9.640576 8.811602 9.543920 29 C 11.972255 10.977197 8.722386 7.906699 8.531827 30 C 10.635146 9.606951 7.384522 6.537286 7.205949 31 C 14.322459 13.207097 11.011210 10.203709 10.894791 32 H 1.077018 3.123504 4.436190 5.183914 4.688830 33 H 3.141129 1.076057 2.845640 3.322474 4.000132 34 H 4.243373 3.474789 3.778440 2.786214 2.171969 35 H 5.570903 6.356618 6.137605 5.433727 3.870479 36 H 5.826135 5.203383 2.912030 2.183832 2.662874 37 H 9.667260 7.985403 6.581302 5.669855 6.774182 38 H 11.459793 9.910503 8.188067 7.323574 8.346720 39 H 13.599628 12.175468 10.260503 9.418780 10.327982 40 H 12.341199 11.502242 9.172467 8.397348 8.899923 41 H 9.906441 9.041955 6.746745 5.922042 6.466742 42 H 3.735410 3.332568 1.083584 2.172291 2.846590 43 H 4.123334 2.791412 1.088527 2.146697 3.470712 16 17 18 19 20 16 C 0.000000 17 C 1.383217 0.000000 18 C 2.426819 1.395005 0.000000 19 C 2.766458 2.370251 1.372861 0.000000 20 C 2.396520 2.732306 2.382478 1.360228 0.000000 21 C 3.540175 4.676339 4.974465 4.246738 2.979642 22 C 4.472482 5.646716 6.064588 5.451382 4.267680 23 C 6.403285 7.595963 8.191585 7.743790 6.631639 24 C 6.511705 7.599853 7.964665 7.351896 6.274556 25 C 7.810357 8.809217 9.052504 8.381433 7.380343 26 C 8.930984 9.965745 10.301863 9.698630 8.690054 27 C 10.150488 11.122295 11.366740 10.721602 9.768464 28 C 10.383727 11.254343 11.328010 10.592791 9.719231 29 C 9.443209 10.249895 10.209465 9.405236 8.572136 30 C 8.122272 8.986611 9.015263 8.227531 7.326578 31 C 11.740569 12.562999 12.574749 11.821489 10.999747 32 H 4.681333 4.777194 4.971350 4.923627 4.757697 33 H 4.033242 5.127073 6.056973 5.986680 5.063039 34 H 1.079101 2.123215 3.389754 3.843800 3.391025 35 H 3.388375 2.139210 1.084526 2.167361 3.379733 36 H 3.944283 4.863321 4.851977 3.891947 2.678764 37 H 7.254620 8.451217 9.125320 8.749274 7.655091 38 H 8.975668 10.078626 10.552824 10.035158 8.985255 39 H 11.031263 12.026967 12.331298 11.727435 10.763826 40 H 9.856143 10.565042 10.384203 9.518844 8.775198 41 H 7.454321 8.250893 8.166828 7.307635 6.443744 42 H 4.061336 5.011804 5.103530 4.177753 2.932276 43 H 4.392451 5.618053 6.104441 5.448474 4.159938 21 22 23 24 25 21 C 0.000000 22 C 1.382826 0.000000 23 C 3.793036 2.425034 0.000000 24 C 3.527406 2.222022 1.393115 0.000000 25 C 4.798575 3.597958 2.544308 1.468283 0.000000 26 C 6.015042 4.722031 3.012384 2.501616 1.397126 27 C 7.207962 5.974591 4.393093 3.767489 2.414540 28 C 7.398565 6.315926 5.202678 4.255386 2.787317 29 C 6.453387 5.531617 4.953050 3.747518 2.414461 30 C 5.091458 4.150598 3.779916 2.472142 1.397675 31 C 8.775956 7.728012 6.605693 5.683514 4.215462 32 H 6.484191 7.728417 9.833361 9.944572 11.271559 33 H 4.653199 5.332320 6.744769 7.321319 8.770743 34 H 3.867007 4.577251 6.213300 6.551024 7.915361 35 H 5.998910 7.045085 9.116413 8.856009 9.880030 36 H 1.080505 2.085884 4.455175 3.865677 4.915635 37 H 4.835817 3.483720 1.076972 2.223989 2.929048 38 H 6.196762 4.835501 2.706501 2.735155 2.157721 39 H 8.141763 6.862365 5.047390 4.641311 3.394985 40 H 6.931032 6.170199 5.894854 4.613006 3.395210 41 H 4.456865 3.756221 4.048090 2.657633 2.139977 42 H 2.695353 3.896861 6.108445 5.917587 7.108335 43 H 2.832606 3.576378 5.317495 5.502844 6.823002 26 27 28 29 30 26 C 0.000000 27 C 1.382035 0.000000 28 C 2.404001 1.397495 0.000000 29 C 2.783004 2.421319 1.397700 0.000000 30 C 2.410499 2.783389 2.404165 1.381727 0.000000 31 C 3.708796 2.445702 1.428146 2.448107 3.710288 32 H 12.435382 13.669021 13.850523 12.821035 11.501503 33 H 9.645805 10.994509 11.532416 10.818024 9.445474 34 H 8.921882 10.197377 10.571085 9.743370 8.401933 35 H 11.125231 12.142545 12.049068 10.913960 9.776237 36 H 6.239672 7.306166 7.292231 6.200657 4.906399 37 H 2.878592 4.208542 5.252180 5.286937 4.299238 38 H 1.080668 2.125146 3.377189 3.863581 3.396197 39 H 2.141969 1.080049 2.149792 3.398608 3.863415 40 H 3.863159 3.398522 2.149807 1.080178 2.141855 41 H 3.384334 3.863093 3.387746 2.141899 1.079801 42 H 8.305818 9.452749 9.564156 8.548780 7.265888 43 H 7.825865 9.078108 9.441938 8.634226 7.309176 31 32 33 34 35 31 C 0.000000 32 H 15.201165 0.000000 33 H 12.951883 4.152184 0.000000 34 H 11.955250 4.964254 3.560727 0.000000 35 H 13.251096 5.579641 7.024144 4.254083 0.000000 36 H 8.606782 6.629522 5.416629 4.505782 5.822569 37 H 6.582870 10.696237 7.375469 6.956322 10.033571 38 H 4.568866 12.464628 9.388442 8.837364 11.406360 39 H 2.663615 14.570585 11.724462 11.010628 13.108385 40 H 2.667043 13.135316 11.430806 10.256638 11.029511 41 H 4.586999 10.725041 8.990052 7.847399 8.914869 42 H 10.885325 4.574227 3.829846 4.517607 6.137535 43 H 10.816962 5.148439 2.784121 4.424753 7.181986 36 37 38 39 40 36 H 0.000000 37 H 5.529373 0.000000 38 H 6.592586 2.209891 0.000000 39 H 8.304801 4.652898 2.449317 0.000000 40 H 6.521685 6.307825 4.943704 4.288407 0.000000 41 H 4.095530 4.776707 4.284276 4.943136 2.476075 42 H 2.678932 7.081436 8.471525 10.381585 8.886876 43 H 3.385866 6.143138 7.773460 9.895076 9.165680 41 42 43 41 H 0.000000 42 H 6.528429 0.000000 43 H 6.793424 1.780319 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3366377 0.0584630 0.0557307 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.4822391813 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.4469932016 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-47478.chk" B after Tr= 0.000009 -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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 10. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 934 567. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 10. Iteration 1 A^-1*A deviation from orthogonality is 2.53D-15 for 1954 1908. Error on total polarization charges = 0.00602 SCF Done: E(RPW6B95D3) = -1756.79213802 A.U. after 4 cycles NFock= 4 Conv=0.40D-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 -0.000000575 -0.000000088 -0.000000152 2 9 -0.000000987 0.000001123 0.000000387 3 9 0.000000487 -0.000000105 0.000000052 4 8 -0.000000837 -0.000000072 -0.000000220 5 1 -0.000000906 0.000000227 -0.000000077 6 7 -0.000001336 -0.000000477 -0.000000534 7 7 -0.000000519 -0.000000529 -0.000000416 8 7 -0.000000699 -0.000000570 -0.000000449 9 7 0.000000346 -0.000000077 0.000000081 10 7 0.000002025 0.000000128 0.000000498 11 6 -0.000000926 -0.000000481 -0.000000443 12 6 -0.000001181 -0.000000548 -0.000000547 13 6 -0.000000385 -0.000000600 -0.000000383 14 6 -0.000000392 -0.000000147 -0.000000160 15 6 -0.000000312 0.000000166 0.000000044 16 6 -0.000000698 0.000000535 0.000000121 17 6 -0.000000610 0.000000850 0.000000314 18 6 -0.000000196 0.000000781 0.000000391 19 6 0.000000141 0.000000572 0.000000268 20 6 0.000000092 0.000000152 0.000000124 21 6 0.000000009 -0.000000138 -0.000000067 22 6 -0.000000042 -0.000000069 -0.000000046 23 6 -0.000000259 -0.000000028 -0.000000066 24 6 0.000000236 -0.000000020 0.000000013 25 6 0.000000619 -0.000000017 0.000000139 26 6 0.000000527 -0.000000003 0.000000080 27 6 0.000000898 -0.000000029 0.000000180 28 6 0.000001349 0.000000061 0.000000320 29 6 0.000001448 0.000000107 0.000000309 30 6 0.000001088 0.000000025 0.000000233 31 6 0.000001700 0.000000130 0.000000490 32 1 -0.000000913 -0.000000448 -0.000000432 33 1 -0.000001396 -0.000000543 -0.000000585 34 1 -0.000001036 0.000000534 0.000000058 35 1 -0.000000127 0.000001101 0.000000561 36 1 0.000000367 -0.000000136 0.000000006 37 1 -0.000000421 -0.000000009 -0.000000115 38 1 0.000000164 -0.000000030 0.000000015 39 1 0.000000806 0.000000014 0.000000192 40 1 0.000001801 0.000000123 0.000000451 41 1 0.000001150 0.000000050 0.000000278 42 1 -0.000000017 -0.000000691 -0.000000373 43 1 -0.000000485 -0.000000825 -0.000000541 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002025 RMS 0.000000593 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 0.000000014 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 Trust test= 0.00D+00 RLast= 2.05D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 ITU= 1 0 -1 1 0 Eigenvalues --- 0.00091 0.00351 0.00555 0.00668 0.01091 Eigenvalues --- 0.01193 0.01461 0.01529 0.01618 0.01841 Eigenvalues --- 0.01853 0.01883 0.01974 0.02090 0.02121 Eigenvalues --- 0.02123 0.02143 0.02182 0.02188 0.02217 Eigenvalues --- 0.02228 0.02234 0.02254 0.02259 0.02284 Eigenvalues --- 0.02308 0.02371 0.02430 0.02508 0.02525 Eigenvalues --- 0.02591 0.03439 0.04318 0.05321 0.05452 Eigenvalues --- 0.05612 0.06241 0.06382 0.07217 0.07485 Eigenvalues --- 0.08114 0.08145 0.09307 0.12728 0.13098 Eigenvalues --- 0.15435 0.15731 0.15842 0.15914 0.15984 Eigenvalues --- 0.16001 0.16005 0.16011 0.16037 0.16124 Eigenvalues --- 0.16220 0.16611 0.19843 0.21633 0.22055 Eigenvalues --- 0.22864 0.23069 0.23321 0.23469 0.23664 Eigenvalues --- 0.23929 0.24320 0.24801 0.24914 0.24935 Eigenvalues --- 0.25168 0.25830 0.25878 0.26278 0.26638 Eigenvalues --- 0.27594 0.31298 0.32912 0.34242 0.34691 Eigenvalues --- 0.34927 0.35422 0.35518 0.35800 0.35862 Eigenvalues --- 0.35884 0.35946 0.35985 0.36071 0.36274 Eigenvalues --- 0.36450 0.36545 0.37133 0.38676 0.39842 Eigenvalues --- 0.40569 0.41179 0.41778 0.42316 0.43012 Eigenvalues --- 0.43799 0.44832 0.45073 0.46150 0.46334 Eigenvalues --- 0.46753 0.47256 0.47503 0.47658 0.49503 Eigenvalues --- 0.49892 0.51408 0.52342 0.52713 0.53643 Eigenvalues --- 0.53964 0.54467 0.54655 0.56094 0.57069 Eigenvalues --- 0.60954 0.67493 1.28701 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 85 84 83 82 81 80 79 78 77 76 RFO step: Lambda=-2.57867357D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.07641855D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002191 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34424 0.00000 0.00000 0.00000 0.00000 3.34424 R2 3.19374 -0.00000 0.00000 -0.00000 -0.00000 3.19374 R3 2.53761 -0.00000 0.00000 0.00000 0.00000 2.53761 R4 2.57882 0.00000 0.00000 0.00000 0.00000 2.57882 R5 1.82276 -0.00000 0.00000 0.00000 0.00000 1.82276 R6 2.66387 -0.00000 0.00000 -0.00000 -0.00000 2.66387 R7 2.56532 0.00000 0.00000 -0.00000 -0.00000 2.56532 R8 2.48643 -0.00000 0.00000 -0.00000 -0.00000 2.48643 R9 2.55376 0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48837 -0.00000 0.00000 -0.00000 -0.00000 2.48837 R11 2.54294 0.00000 0.00000 0.00000 0.00000 2.54294 R12 2.71707 0.00000 0.00000 0.00000 0.00000 2.71707 R13 2.52435 0.00000 0.00000 0.00000 0.00000 2.52435 R14 2.53347 -0.00000 0.00000 -0.00000 -0.00000 2.53347 R15 2.18966 -0.00000 0.00000 -0.00000 -0.00000 2.18966 R16 2.03527 -0.00000 0.00000 0.00000 0.00000 2.03527 R17 2.03345 0.00000 0.00000 0.00000 0.00000 2.03345 R18 2.91675 -0.00000 0.00000 0.00000 0.00000 2.91675 R19 2.04768 0.00000 0.00000 0.00000 0.00000 2.04768 R20 2.05702 0.00000 0.00000 0.00000 0.00000 2.05702 R21 2.95420 0.00000 0.00000 -0.00000 -0.00000 2.95420 R22 2.77511 0.00000 0.00000 0.00000 0.00000 2.77511 R23 2.63483 -0.00000 0.00000 -0.00000 -0.00000 2.63483 R24 2.62753 0.00000 0.00000 0.00000 0.00000 2.62753 R25 2.61390 -0.00000 0.00000 0.00000 0.00000 2.61390 R26 2.03921 -0.00000 0.00000 -0.00000 -0.00000 2.03921 R27 2.63618 -0.00000 0.00000 -0.00000 -0.00000 2.63618 R28 2.59433 0.00000 0.00000 0.00000 0.00000 2.59433 R29 2.04946 -0.00000 0.00000 -0.00000 -0.00000 2.04946 R30 2.57046 0.00000 0.00000 0.00000 0.00000 2.57046 R31 2.61316 0.00000 0.00000 -0.00000 -0.00000 2.61316 R32 2.04186 0.00000 0.00000 -0.00000 -0.00000 2.04186 R33 2.63261 -0.00000 0.00000 -0.00000 -0.00000 2.63261 R34 2.03518 -0.00000 0.00000 -0.00000 -0.00000 2.03518 R35 2.77465 -0.00000 0.00000 -0.00000 -0.00000 2.77465 R36 2.64018 -0.00000 0.00000 -0.00000 -0.00000 2.64018 R37 2.64122 -0.00000 0.00000 -0.00000 -0.00000 2.64122 R38 2.61167 0.00000 0.00000 0.00000 0.00000 2.61167 R39 2.04217 -0.00000 0.00000 0.00000 0.00000 2.04217 R40 2.64088 0.00000 0.00000 0.00000 0.00000 2.64088 R41 2.04100 0.00000 0.00000 0.00000 0.00000 2.04100 R42 2.64127 0.00000 0.00000 0.00000 0.00000 2.64127 R43 2.69881 0.00000 0.00000 0.00000 0.00000 2.69881 R44 2.61109 0.00000 0.00000 0.00000 0.00000 2.61109 R45 2.04124 0.00000 0.00000 0.00000 0.00000 2.04124 R46 2.04053 -0.00000 0.00000 0.00000 0.00000 2.04053 A1 1.55286 -0.00000 0.00000 -0.00000 -0.00000 1.55286 A2 1.89948 -0.00000 0.00000 -0.00000 -0.00000 1.89948 A3 1.78828 0.00000 0.00000 0.00000 0.00000 1.78828 A4 1.78391 -0.00000 0.00000 -0.00000 -0.00000 1.78391 A5 1.91521 -0.00000 0.00000 -0.00000 -0.00000 1.91521 A6 2.10281 0.00000 0.00000 -0.00000 -0.00000 2.10281 A7 2.25650 -0.00000 0.00000 0.00000 0.00000 2.25650 A8 1.95894 -0.00000 0.00000 -0.00000 -0.00000 1.95894 A9 2.01197 0.00000 0.00000 0.00000 0.00000 2.01197 A10 2.15007 -0.00000 0.00000 -0.00000 -0.00000 2.15007 A11 2.12112 -0.00000 0.00000 -0.00000 -0.00000 2.12112 A12 1.92524 -0.00000 0.00000 -0.00000 -0.00000 1.92524 A13 2.21875 0.00000 0.00000 -0.00000 -0.00000 2.21875 A14 2.13919 0.00000 0.00000 0.00000 0.00000 2.13919 A15 1.93450 -0.00000 0.00000 0.00000 0.00000 1.93450 A16 1.87756 0.00000 0.00000 -0.00000 -0.00000 1.87756 A17 1.91910 -0.00000 0.00000 0.00000 0.00000 1.91910 A18 1.92570 0.00000 0.00000 -0.00000 -0.00000 1.92570 A19 1.88581 -0.00000 0.00000 0.00000 0.00000 1.88581 A20 1.92151 -0.00000 0.00000 0.00000 0.00000 1.92151 A21 1.83263 -0.00000 0.00000 -0.00000 -0.00000 1.83263 A22 1.94308 0.00000 0.00000 0.00000 0.00000 1.94308 A23 1.95931 0.00000 0.00000 -0.00000 -0.00000 1.95931 A24 1.91532 -0.00000 0.00000 -0.00000 -0.00000 1.91532 A25 1.97051 0.00000 0.00000 -0.00000 -0.00000 1.97051 A26 1.84494 -0.00000 0.00000 0.00000 0.00000 1.84495 A27 2.09276 0.00000 0.00000 -0.00000 -0.00000 2.09276 A28 2.11351 -0.00000 0.00000 0.00000 0.00000 2.11351 A29 2.07288 -0.00000 0.00000 -0.00000 -0.00000 2.07288 A30 2.07531 0.00000 0.00000 0.00000 0.00000 2.07531 A31 2.13493 -0.00000 0.00000 -0.00000 -0.00000 2.13493 A32 2.07045 -0.00000 0.00000 0.00000 0.00000 2.07045 A33 2.06678 -0.00000 0.00000 -0.00000 -0.00000 2.06678 A34 2.08972 -0.00000 0.00000 -0.00000 -0.00000 2.08972 A35 2.12474 0.00000 0.00000 0.00000 0.00000 2.12474 A36 2.05626 0.00000 0.00000 0.00000 0.00000 2.05626 A37 2.07205 0.00000 0.00000 0.00000 0.00000 2.07205 A38 2.15264 -0.00000 0.00000 -0.00000 -0.00000 2.15264 A39 2.11738 -0.00000 0.00000 -0.00000 -0.00000 2.11738 A40 2.05698 0.00000 0.00000 -0.00000 -0.00000 2.05698 A41 2.11133 -0.00000 0.00000 -0.00000 -0.00000 2.11133 A42 2.11337 0.00000 0.00000 0.00000 0.00000 2.11337 A43 2.22921 0.00000 0.00000 0.00000 0.00000 2.22921 A44 2.04357 -0.00000 0.00000 0.00000 0.00000 2.04357 A45 2.01020 -0.00000 0.00000 -0.00000 -0.00000 2.01020 A46 1.96628 -0.00000 0.00000 0.00000 0.00000 1.96628 A47 2.19193 -0.00000 0.00000 0.00000 0.00000 2.19193 A48 2.12377 0.00000 0.00000 -0.00000 -0.00000 2.12377 A49 1.94758 0.00000 0.00000 -0.00000 -0.00000 1.94758 A50 2.10236 -0.00000 0.00000 0.00000 0.00000 2.10236 A51 2.23321 -0.00000 0.00000 -0.00000 -0.00000 2.23321 A52 1.99908 0.00000 0.00000 0.00000 0.00000 1.99908 A53 2.09328 0.00000 0.00000 0.00000 0.00000 2.09328 A54 2.19076 -0.00000 0.00000 -0.00000 -0.00000 2.19076 A55 2.12246 -0.00000 0.00000 -0.00000 -0.00000 2.12246 A56 2.08037 -0.00000 0.00000 0.00000 0.00000 2.08037 A57 2.08036 0.00000 0.00000 0.00000 0.00000 2.08036 A58 2.10554 0.00000 0.00000 -0.00000 -0.00000 2.10554 A59 2.10442 -0.00000 0.00000 -0.00000 -0.00000 2.10442 A60 2.07321 -0.00000 0.00000 0.00000 0.00000 2.07321 A61 2.08986 -0.00000 0.00000 -0.00000 -0.00000 2.08986 A62 2.10170 0.00000 0.00000 0.00000 0.00000 2.10170 A63 2.09162 -0.00000 0.00000 -0.00000 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D27 -3.08352 0.00000 0.00000 0.00000 0.00000 -3.08352 D28 -0.01022 -0.00000 0.00000 -0.00000 -0.00000 -0.01022 D29 -3.14069 -0.00000 0.00000 0.00000 0.00000 -3.14069 D30 1.21083 -0.00000 0.00000 -0.00000 -0.00000 1.21083 D31 -0.87924 -0.00000 0.00000 -0.00000 -0.00000 -0.87924 D32 -2.93236 -0.00000 0.00000 -0.00000 -0.00000 -2.93236 D33 -2.99446 0.00000 0.00000 -0.00000 -0.00000 -2.99446 D34 1.19865 -0.00000 0.00000 -0.00000 -0.00000 1.19865 D35 -0.85447 -0.00000 0.00000 -0.00000 -0.00000 -0.85447 D36 -0.89297 0.00000 0.00000 -0.00000 -0.00000 -0.89297 D37 -2.98304 -0.00000 0.00000 -0.00000 -0.00000 -2.98305 D38 1.24702 -0.00000 0.00000 -0.00000 -0.00000 1.24702 D39 -0.07081 0.00000 0.00000 -0.00000 -0.00000 -0.07081 D40 -3.11477 0.00000 0.00000 -0.00000 -0.00000 -3.11477 D41 1.95042 -0.00000 0.00000 -0.00000 -0.00000 1.95042 D42 -1.09354 -0.00000 0.00000 -0.00000 -0.00000 -1.09354 D43 -2.20289 -0.00000 0.00000 -0.00000 -0.00000 -2.20289 D44 1.03634 -0.00000 0.00000 -0.00000 -0.00000 1.03634 D45 0.08882 0.00000 0.00000 0.00000 0.00000 0.08882 D46 -3.02962 0.00000 0.00000 0.00000 0.00000 -3.02962 D47 -1.97871 0.00000 0.00000 0.00000 0.00000 -1.97870 D48 1.18604 0.00000 0.00000 0.00000 0.00000 1.18604 D49 2.21045 0.00000 0.00000 0.00000 0.00000 2.21045 D50 -0.90800 0.00000 0.00000 0.00000 0.00000 -0.90800 D51 -3.07612 0.00000 0.00000 0.00000 0.00000 -3.07612 D52 -0.01163 0.00000 0.00000 0.00000 0.00000 -0.01163 D53 -0.02989 0.00000 0.00000 0.00000 0.00000 -0.02989 D54 3.03459 -0.00000 0.00000 -0.00000 -0.00000 3.03459 D55 0.05172 -0.00000 0.00000 -0.00000 -0.00000 0.05172 D56 3.13505 -0.00000 0.00000 -0.00000 -0.00000 3.13505 D57 -2.99332 -0.00000 0.00000 -0.00000 -0.00000 -2.99332 D58 0.09000 -0.00000 0.00000 -0.00000 -0.00000 0.09000 D59 3.13999 -0.00000 0.00000 0.00000 0.00000 3.13999 D60 -0.06866 -0.00000 0.00000 0.00000 0.00000 -0.06866 D61 0.07263 0.00000 0.00000 0.00000 0.00000 0.07263 D62 -3.13603 0.00000 0.00000 0.00000 0.00000 -3.13603 D63 -3.10264 -0.00000 0.00000 -0.00000 -0.00000 -3.10264 D64 0.10828 -0.00000 0.00000 -0.00000 -0.00000 0.10828 D65 0.10687 0.00000 0.00000 -0.00000 -0.00000 0.10687 D66 -2.96539 -0.00000 0.00000 -0.00000 -0.00000 -2.96539 D67 -0.04617 0.00000 0.00000 0.00000 0.00000 -0.04617 D68 3.02264 0.00000 0.00000 0.00000 0.00000 3.02264 D69 3.03001 -0.00000 0.00000 0.00000 0.00000 3.03001 D70 -0.05150 0.00000 0.00000 0.00000 0.00000 -0.05150 D71 0.09394 0.00000 0.00000 -0.00000 -0.00000 0.09394 D72 -3.10423 0.00000 0.00000 -0.00000 -0.00000 -3.10423 D73 -3.07043 0.00000 0.00000 0.00000 0.00000 -3.07043 D74 0.01459 0.00000 0.00000 -0.00000 -0.00000 0.01459 D75 0.00762 -0.00000 0.00000 0.00000 0.00000 0.00763 D76 3.13738 0.00000 0.00000 -0.00000 -0.00000 3.13737 D77 -3.12421 -0.00000 0.00000 0.00000 0.00000 -3.12421 D78 0.00554 0.00000 0.00000 0.00000 0.00000 0.00554 D79 -3.06107 0.00000 0.00000 0.00004 0.00004 -3.06104 D80 0.08037 0.00000 0.00000 0.00003 0.00003 0.08040 D81 0.09295 0.00000 0.00000 0.00004 0.00004 0.09299 D82 -3.04879 0.00000 0.00000 0.00004 0.00004 -3.04876 D83 -3.13844 -0.00000 0.00000 0.00000 0.00000 -3.13844 D84 0.01037 0.00000 0.00000 0.00000 0.00000 0.01038 D85 0.00330 -0.00000 0.00000 0.00000 0.00000 0.00331 D86 -3.13107 0.00000 0.00000 0.00000 0.00000 -3.13106 D87 3.13867 -0.00000 0.00000 -0.00000 -0.00000 3.13867 D88 -0.00176 0.00000 0.00000 -0.00000 -0.00000 -0.00176 D89 -0.00307 -0.00000 0.00000 -0.00000 -0.00000 -0.00307 D90 3.13969 0.00000 0.00000 -0.00000 -0.00000 3.13968 D91 -0.00119 0.00000 0.00000 -0.00000 -0.00000 -0.00119 D92 -3.14033 0.00000 0.00000 0.00000 0.00000 -3.14033 D93 3.13331 -0.00000 0.00000 -0.00000 -0.00000 3.13330 D94 -0.00583 -0.00000 0.00000 -0.00000 -0.00000 -0.00583 D95 -0.00119 -0.00000 0.00000 -0.00000 -0.00000 -0.00119 D96 3.14154 -0.00000 0.00000 0.00000 0.00000 3.14154 D97 3.13796 -0.00000 0.00000 -0.00000 -0.00000 3.13796 D98 -0.00250 -0.00000 0.00000 -0.00000 -0.00000 -0.00250 D99 0.00142 -0.00000 0.00000 0.00000 0.00000 0.00142 D100 -3.14100 -0.00000 0.00000 0.00000 0.00000 -3.14100 D101 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D102 -0.00054 -0.00000 0.00000 -0.00000 -0.00000 -0.00054 D103 0.00073 0.00000 0.00000 0.00000 0.00000 0.00073 D104 3.14114 -0.00000 0.00000 0.00000 0.00000 3.14114 D105 -3.14003 0.00000 0.00000 0.00000 0.00000 -3.14003 D106 0.00038 -0.00000 0.00000 0.00000 0.00000 0.00038 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=-2.662421D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230411 5.330083 7.763595 2 9 0 -0.203576 7.355447 1.467810 3 9 0 3.054942 10.102379 4.835543 4 8 0 2.795734 5.892482 5.092399 5 1 0 1.848573 5.713666 5.056487 6 7 0 4.825372 6.250003 1.486285 7 7 0 4.794784 8.246437 2.543005 8 7 0 4.713261 7.233234 3.433532 9 7 0 1.924305 7.702738 8.770838 10 7 0 -0.168171 9.200033 15.905344 11 6 0 4.864260 7.603930 1.395710 12 6 0 4.719664 6.055145 2.783239 13 6 0 4.478084 7.503261 4.826041 14 6 0 2.992689 7.285279 5.184377 15 6 0 2.086296 8.055944 4.170263 16 6 0 1.291248 7.347102 3.270547 17 6 0 0.557319 8.048045 2.330698 18 6 0 0.529612 9.442656 2.312417 19 6 0 1.357729 10.111263 3.179558 20 6 0 2.141007 9.441477 4.067297 21 6 0 2.641610 7.810410 6.510102 22 6 0 2.259313 7.094468 7.629692 23 6 0 1.765540 5.490817 9.380486 24 6 0 1.654977 6.829082 9.751420 25 6 0 1.266451 7.316553 11.080809 26 6 0 1.070495 6.442320 12.152852 27 6 0 0.701273 6.922708 13.394996 28 6 0 0.523254 8.296110 13.582261 29 6 0 0.719680 9.179043 12.516704 30 6 0 1.088473 8.688655 11.278688 31 6 0 0.141668 8.795875 14.864536 32 1 0 4.952247 8.129946 0.460011 33 1 0 4.647773 5.110987 3.294409 34 1 0 1.281007 6.268630 3.235132 35 1 0 -0.185306 9.941279 1.667077 36 1 0 2.660965 8.883476 6.635187 37 1 0 1.585614 4.618595 9.986063 38 1 0 1.211474 5.378272 12.027276 39 1 0 0.551871 6.243780 14.221581 40 1 0 0.581570 10.239926 12.665826 41 1 0 1.242791 9.360571 10.447613 42 1 0 4.763426 8.531812 5.012637 43 1 0 5.075294 6.832085 5.440658 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.047219 0.000000 3 F 5.659342 5.431870 0.000000 4 O 2.787682 4.926842 4.225684 0.000000 5 H 2.760683 4.448074 4.556857 0.964561 0.000000 6 N 6.854539 5.149045 5.403032 4.153470 4.679245 7 N 6.506588 5.189750 3.424514 4.004587 4.627383 8 N 5.341907 5.296630 3.598285 2.868164 3.626224 9 N 2.595714 7.614638 4.745858 4.191340 4.214090 10 N 9.328332 14.554935 11.564739 11.689500 11.572369 11 C 7.256549 5.074436 4.620425 4.568738 5.105756 12 C 5.614806 5.259223 4.833566 3.010014 3.677965 13 C 4.289984 5.763463 2.963248 2.344325 3.189057 14 C 3.325090 4.902439 2.839298 1.409658 1.948159 15 C 4.512551 3.610743 2.359825 2.456462 2.515585 16 C 5.013768 2.341886 3.626484 2.774625 2.483607 17 C 6.301026 1.342844 4.090558 4.157398 3.813999 18 C 7.037138 2.367988 3.630247 5.046518 4.814036 19 C 6.680917 3.600317 2.371265 4.850251 4.806522 20 C 5.529391 4.075037 1.364651 3.751648 3.867892 21 C 2.809333 5.807476 2.868469 2.389997 2.671749 22 C 1.769695 6.640988 4.181844 2.858387 2.949018 23 C 1.690052 8.364490 6.601937 4.428355 4.330534 24 C 2.555302 8.505849 6.069615 4.887230 4.829496 25 C 3.984870 9.724826 7.068442 6.342534 6.261036 26 C 4.674190 10.799406 8.418853 7.288948 7.175984 27 C 6.048751 11.969285 9.429439 8.624457 8.503460 28 C 6.750449 12.172635 9.283164 9.111495 9.006349 29 C 6.299908 11.236367 8.081227 8.380441 8.302896 30 C 4.993987 9.984997 6.883294 7.000250 6.938596 31 C 8.172999 13.478364 10.524962 10.534155 10.421678 32 H 8.281906 5.310181 5.160963 5.578155 6.049693 33 H 5.085791 5.648863 5.461337 2.696952 3.362091 34 H 4.721146 2.551192 4.517277 2.425970 1.986819 35 H 8.016630 2.593563 4.534792 6.083765 5.787701 36 H 3.753036 6.102643 2.208996 3.368145 3.633176 37 H 2.421021 9.124264 7.665421 5.199531 5.056585 38 H 4.384008 10.835770 8.799807 7.132097 7.007873 39 H 6.734829 12.824398 10.452362 9.407460 9.271538 40 H 7.131416 11.590179 8.212785 9.008862 8.943958 41 H 4.942082 9.313934 5.943863 6.566399 6.536905 42 H 4.922906 6.214559 2.327437 3.293059 4.054656 43 H 3.968048 6.627510 3.891377 2.490086 3.436593 6 7 8 9 10 6 N 0.000000 7 N 2.259058 0.000000 8 N 2.184281 1.351394 0.000000 9 N 7.974419 6.879038 6.040327 0.000000 10 N 15.541797 14.286090 13.536720 7.584295 0.000000 11 C 1.357510 1.316787 2.076760 7.940126 15.440285 12 C 1.315764 2.205701 1.345666 6.810282 14.351687 13 C 3.584025 2.421747 1.437812 4.703510 12.133330 14 C 4.255163 3.338895 2.455308 3.765424 11.340038 15 C 4.238833 3.165464 2.849662 4.616956 12.004320 16 C 4.108193 3.689564 3.427784 5.548013 12.853069 17 C 4.707682 4.247416 4.376302 6.592670 13.642744 18 C 5.415633 4.435741 4.862239 6.832546 13.612988 19 C 5.459034 3.961833 4.427996 6.114279 12.849294 20 C 4.904380 3.285440 3.448838 5.019309 12.063580 21 C 5.695825 4.534769 3.753685 2.374247 9.904368 22 C 6.711128 5.799140 4.863011 1.335828 8.877641 23 C 8.500433 7.970000 6.862313 2.299885 7.750567 24 C 8.871257 7.989275 7.030800 1.340654 6.842227 25 C 10.288748 9.284821 8.388581 2.432668 5.374177 26 C 11.309808 10.462998 9.482712 3.708863 4.818763 27 C 12.620544 11.673680 10.743521 4.846349 3.499142 28 C 13.000285 11.836959 11.030982 5.046268 2.586864 29 C 12.128732 10.814383 10.111324 4.202631 3.503085 30 C 10.761162 9.499708 8.763779 2.821340 4.821474 31 C 14.401255 13.182317 12.410043 6.442507 1.158718 32 H 2.145581 2.092183 3.114969 8.855551 16.307118 33 H 2.144345 3.227579 2.127810 6.642720 14.104939 34 H 3.952384 4.091135 3.570741 5.754524 13.085394 35 H 6.226162 5.333013 5.869398 7.741121 14.257560 36 H 6.175033 4.658857 4.145577 2.549081 9.697425 37 H 9.241416 8.880266 7.717135 3.332180 7.687862 38 H 11.177329 10.536502 9.463394 4.063947 5.616823 39 H 13.433192 12.585789 11.605094 5.807128 3.477492 40 H 12.606010 11.144356 10.552077 4.838511 3.483958 41 H 10.139819 8.737321 8.109689 2.454474 5.639452 42 H 4.200672 2.486263 2.045090 4.782473 11.975736 43 H 4.004790 3.236583 2.078591 4.666570 11.941975 11 12 13 14 15 11 C 0.000000 12 C 2.084437 0.000000 13 C 3.453467 2.515640 0.000000 14 C 4.237725 3.203301 1.543477 0.000000 15 C 3.952157 3.586316 2.540896 1.563297 0.000000 16 C 4.043190 3.696032 3.549629 2.561537 1.394291 17 C 4.429580 4.636977 4.679308 3.828358 2.392036 18 C 4.796920 5.408645 5.066556 4.355362 2.792459 19 C 4.665253 5.283159 4.387390 3.831263 2.395129 20 C 4.234390 4.445843 3.129584 2.573405 1.390431 21 C 5.580305 4.613976 2.510585 1.468524 2.417334 22 C 6.775531 5.533681 3.598683 2.560042 3.594720 23 C 8.821789 7.250447 5.670167 4.725814 5.816285 24 C 8.984307 7.651590 5.716975 4.780739 5.730666 25 C 10.335761 9.075544 7.033603 6.144004 6.998177 26 C 11.465517 10.062604 8.149811 7.277709 8.207153 27 C 12.719174 11.380225 9.382342 8.532075 9.396713 28 C 12.955132 11.800452 9.640575 8.811602 9.543923 29 C 11.972260 10.977201 8.722393 7.906701 8.531826 30 C 10.635151 9.606955 7.384530 6.537287 7.205947 31 C 14.322460 13.207096 11.011209 10.203709 10.894794 32 H 1.077018 3.123504 4.436190 5.183914 4.688830 33 H 3.141129 1.076057 2.845640 3.322474 4.000132 34 H 4.243371 3.474787 3.778440 2.786214 2.171969 35 H 5.570902 6.356617 6.137605 5.433727 3.870479 36 H 5.826136 5.203383 2.912030 2.183832 2.662875 37 H 9.667260 7.985401 6.581300 5.669855 6.774184 38 H 11.459781 9.910488 8.188047 7.323569 8.346729 39 H 13.599620 12.175458 10.260489 9.418778 10.327991 40 H 12.341208 11.502250 9.172480 8.397351 8.899920 41 H 9.906451 9.041964 6.746762 5.922046 6.466736 42 H 3.735410 3.332568 1.083584 2.172291 2.846589 43 H 4.123334 2.791413 1.088527 2.146697 3.470712 16 17 18 19 20 16 C 0.000000 17 C 1.383217 0.000000 18 C 2.426819 1.395005 0.000000 19 C 2.766458 2.370251 1.372862 0.000000 20 C 2.396520 2.732306 2.382478 1.360228 0.000000 21 C 3.540176 4.676340 4.974466 4.246739 2.979643 22 C 4.472485 5.646719 6.064591 5.451384 4.267681 23 C 6.403289 7.595968 8.191590 7.743793 6.631641 24 C 6.511709 7.599858 7.964670 7.351900 6.274558 25 C 7.810361 8.809222 9.052510 8.381438 7.380345 26 C 8.930997 9.965763 10.301880 9.698642 8.690060 27 C 10.150501 11.122312 11.366757 10.721613 9.768470 28 C 10.383731 11.254349 11.328017 10.592797 9.719235 29 C 9.443205 10.249890 10.209460 9.405234 8.572136 30 C 8.122267 8.986604 9.015257 8.227528 7.326577 31 C 11.740574 12.563006 12.574757 11.821495 10.999751 32 H 4.681332 4.777193 4.971350 4.923628 4.757699 33 H 4.033242 5.127072 6.056973 5.986681 5.063040 34 H 1.079101 2.123215 3.389754 3.843801 3.391025 35 H 3.388375 2.139210 1.084526 2.167361 3.379733 36 H 3.944284 4.863322 4.851978 3.891947 2.678764 37 H 7.254624 8.451222 9.125325 8.749277 7.655092 38 H 8.975688 10.078653 10.552850 10.035174 8.985262 39 H 11.031281 12.026991 12.331322 11.727451 10.763833 40 H 9.856133 10.565028 10.384191 9.518837 8.775196 41 H 7.454307 8.250874 8.166809 7.307624 6.443739 42 H 4.061335 5.011803 5.103529 4.177753 2.932275 43 H 4.392451 5.618052 6.104441 5.448474 4.159938 21 22 23 24 25 21 C 0.000000 22 C 1.382826 0.000000 23 C 3.793035 2.425034 0.000000 24 C 3.527406 2.222022 1.393115 0.000000 25 C 4.798575 3.597958 2.544307 1.468283 0.000000 26 C 6.015040 4.722030 3.012384 2.501616 1.397126 27 C 7.207961 5.974590 4.393093 3.767488 2.414540 28 C 7.398565 6.315926 5.202677 4.255386 2.787317 29 C 6.453390 5.531619 4.953049 3.747518 2.414461 30 C 5.091460 4.150599 3.779915 2.472142 1.397675 31 C 8.775957 7.728012 6.605692 5.683514 4.215462 32 H 6.484192 7.728417 9.833361 9.944572 11.271559 33 H 4.653199 5.332318 6.744766 7.321316 8.770740 34 H 3.867008 4.577253 6.213304 6.551028 7.915365 35 H 5.998912 7.045088 9.116419 8.856015 9.880037 36 H 1.080505 2.085884 4.455175 3.865676 4.915635 37 H 4.835817 3.483720 1.076972 2.223988 2.929046 38 H 6.196757 4.835498 2.706502 2.735154 2.157721 39 H 8.141760 6.862364 5.047390 4.641311 3.394984 40 H 6.931036 6.170200 5.894852 4.613006 3.395210 41 H 4.456870 3.756224 4.048088 2.657633 2.139977 42 H 2.695353 3.896860 6.108443 5.917585 7.108333 43 H 2.832605 3.576376 5.317492 5.502840 6.822998 26 27 28 29 30 26 C 0.000000 27 C 1.382035 0.000000 28 C 2.404001 1.397495 0.000000 29 C 2.783004 2.421319 1.397700 0.000000 30 C 2.410499 2.783389 2.404165 1.381727 0.000000 31 C 3.708796 2.445703 1.428147 2.448107 3.710288 32 H 12.435378 13.669018 13.850524 12.821040 11.501508 33 H 9.645796 10.994501 11.532413 10.818027 9.445477 34 H 8.921895 10.197390 10.571090 9.743365 8.401928 35 H 11.125252 12.142566 12.049077 10.913955 9.776229 36 H 6.239669 7.306164 7.292232 6.200661 4.906403 37 H 2.878592 4.208541 5.252177 5.286934 4.299234 38 H 1.080668 2.125146 3.377189 3.863582 3.396197 39 H 2.141969 1.080049 2.149792 3.398608 3.863415 40 H 3.863159 3.398522 2.149807 1.080178 2.141855 41 H 3.384334 3.863093 3.387746 2.141900 1.079801 42 H 8.305805 9.452738 9.564155 8.548790 7.265898 43 H 7.825847 9.078093 9.441935 8.634235 7.309186 31 32 33 34 35 31 C 0.000000 32 H 15.201167 0.000000 33 H 12.951881 4.152184 0.000000 34 H 11.955254 4.964252 3.560726 0.000000 35 H 13.251105 5.579641 7.024143 4.254083 0.000000 36 H 8.606783 6.629523 5.416629 4.505782 5.822571 37 H 6.582867 10.696237 7.375466 6.956326 10.033577 38 H 4.568867 12.464619 9.388427 8.837385 11.406391 39 H 2.663615 14.570578 11.724450 11.010646 13.108414 40 H 2.667043 13.135325 11.430813 10.256627 11.029496 41 H 4.586999 10.725050 8.990061 7.847384 8.914848 42 H 10.885324 4.574227 3.829847 4.517605 6.137534 43 H 10.816960 5.148439 2.784122 4.424753 7.181985 36 37 38 39 40 36 H 0.000000 37 H 5.529373 0.000000 38 H 6.592580 2.209896 0.000000 39 H 8.304797 4.652899 2.449318 0.000000 40 H 6.521691 6.307820 4.943704 4.288407 0.000000 41 H 4.095538 4.776703 4.284276 4.943136 2.476075 42 H 2.678932 7.081435 8.471502 10.381568 8.886894 43 H 3.385866 6.143136 7.773430 9.895053 9.165697 41 42 43 41 H 0.000000 42 H 6.528452 0.000000 43 H 6.793447 1.780319 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3366379 0.0584630 0.0557306 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.4821328794 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.4468869003 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-47478.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= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 759. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2135 444. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 251. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 2428 2205. Error on total polarization charges = 0.00602 SCF Done: E(RPW6B95D3) = -1756.79213802 A.U. after 5 cycles NFock= 5 Conv=0.42D-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 -0.000000571 -0.000000079 -0.000000178 2 9 -0.000000987 0.000001116 0.000000379 3 9 0.000000428 -0.000000170 0.000000007 4 8 -0.000000866 -0.000000091 -0.000000218 5 1 -0.000000898 0.000000219 -0.000000072 6 7 -0.000001354 -0.000000474 -0.000000549 7 7 -0.000000539 -0.000000558 -0.000000384 8 7 -0.000000699 -0.000000573 -0.000000454 9 7 0.000000356 -0.000000019 -0.000000013 10 7 0.000002027 0.000000127 0.000000493 11 6 -0.000000904 -0.000000476 -0.000000469 12 6 -0.000001172 -0.000000515 -0.000000517 13 6 -0.000000382 -0.000000592 -0.000000412 14 6 -0.000000347 -0.000000124 -0.000000170 15 6 -0.000000312 0.000000218 0.000000068 16 6 -0.000000681 0.000000511 0.000000140 17 6 -0.000000643 0.000000796 0.000000284 18 6 -0.000000165 0.000000899 0.000000423 19 6 0.000000183 0.000000438 0.000000320 20 6 0.000000107 0.000000254 0.000000118 21 6 -0.000000008 -0.000000106 -0.000000090 22 6 -0.000000051 -0.000000086 -0.000000008 23 6 -0.000000234 -0.000000058 -0.000000085 24 6 0.000000243 -0.000000054 0.000000049 25 6 0.000000608 0.000000020 0.000000127 26 6 0.000000510 -0.000000029 0.000000134 27 6 0.000000858 0.000000064 0.000000222 28 6 0.000001346 0.000000075 0.000000324 29 6 0.000001452 0.000000059 0.000000386 30 6 0.000001083 0.000000076 0.000000273 31 6 0.000001733 0.000000085 0.000000385 32 1 -0.000000916 -0.000000448 -0.000000432 33 1 -0.000001390 -0.000000541 -0.000000586 34 1 -0.000001039 0.000000524 0.000000059 35 1 -0.000000139 0.000001093 0.000000559 36 1 0.000000365 -0.000000134 0.000000003 37 1 -0.000000425 -0.000000039 -0.000000098 38 1 0.000000150 -0.000000057 0.000000007 39 1 0.000000800 0.000000015 0.000000168 40 1 0.000001818 0.000000102 0.000000441 41 1 0.000001166 0.000000053 0.000000274 42 1 -0.000000020 -0.000000701 -0.000000371 43 1 -0.000000490 -0.000000820 -0.000000540 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002027 RMS 0.000000593 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 0.000000015 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= -3.87D-11 DEPred=-2.66D-12 R= 1.45D+01 Trust test= 1.45D+01 RLast= 7.24D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 0 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 ITU= 1 1 0 -1 1 0 Eigenvalues --- 0.00084 0.00366 0.00552 0.00671 0.01096 Eigenvalues --- 0.01196 0.01463 0.01527 0.01619 0.01841 Eigenvalues --- 0.01848 0.01883 0.01974 0.02090 0.02121 Eigenvalues --- 0.02124 0.02134 0.02182 0.02188 0.02216 Eigenvalues --- 0.02228 0.02233 0.02254 0.02259 0.02281 Eigenvalues --- 0.02308 0.02372 0.02430 0.02508 0.02525 Eigenvalues --- 0.02590 0.03438 0.04320 0.05330 0.05452 Eigenvalues --- 0.05611 0.06249 0.06385 0.07232 0.07493 Eigenvalues --- 0.08114 0.08145 0.09309 0.12729 0.13096 Eigenvalues --- 0.15431 0.15735 0.15845 0.15914 0.15984 Eigenvalues --- 0.16001 0.16005 0.16011 0.16038 0.16125 Eigenvalues --- 0.16224 0.16607 0.19849 0.21666 0.22055 Eigenvalues --- 0.22868 0.23070 0.23317 0.23465 0.23662 Eigenvalues --- 0.23930 0.24315 0.24801 0.24915 0.24935 Eigenvalues --- 0.25167 0.25830 0.25878 0.26279 0.26635 Eigenvalues --- 0.27593 0.31320 0.32914 0.34234 0.34695 Eigenvalues --- 0.34925 0.35422 0.35518 0.35801 0.35862 Eigenvalues --- 0.35884 0.35947 0.35986 0.36073 0.36274 Eigenvalues --- 0.36451 0.36546 0.37114 0.38698 0.39798 Eigenvalues --- 0.40592 0.41180 0.41781 0.42315 0.43012 Eigenvalues --- 0.43806 0.44828 0.45066 0.46149 0.46330 Eigenvalues --- 0.46743 0.47257 0.47511 0.47650 0.49482 Eigenvalues --- 0.49895 0.51413 0.52336 0.52709 0.53647 Eigenvalues --- 0.53954 0.54470 0.54659 0.56093 0.57070 Eigenvalues --- 0.60955 0.67450 1.28698 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 86 85 84 83 82 81 80 79 78 77 RFO step: Lambda=-4.40475767D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.42003189D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003280 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34424 0.00000 0.00000 -0.00000 -0.00000 3.34424 R2 3.19374 0.00000 0.00000 -0.00000 -0.00000 3.19374 R3 2.53761 0.00000 0.00000 -0.00000 -0.00000 2.53761 R4 2.57882 -0.00000 0.00000 -0.00000 -0.00000 2.57882 R5 1.82276 -0.00000 0.00000 -0.00000 -0.00000 1.82276 R6 2.66387 0.00000 0.00000 0.00000 0.00000 2.66387 R7 2.56532 -0.00000 0.00000 0.00000 0.00000 2.56532 R8 2.48643 0.00000 0.00000 0.00000 0.00000 2.48643 R9 2.55376 -0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48837 0.00000 0.00000 0.00000 0.00000 2.48837 R11 2.54294 -0.00000 0.00000 -0.00000 -0.00000 2.54294 R12 2.71707 -0.00000 0.00000 0.00000 0.00000 2.71707 R13 2.52435 -0.00000 0.00000 -0.00000 -0.00000 2.52435 R14 2.53347 0.00000 0.00000 0.00000 0.00000 2.53347 R15 2.18966 -0.00000 0.00000 -0.00000 -0.00000 2.18966 R16 2.03527 -0.00000 0.00000 0.00000 0.00000 2.03527 R17 2.03345 -0.00000 0.00000 0.00000 0.00000 2.03345 R18 2.91675 -0.00000 0.00000 -0.00000 -0.00000 2.91675 R19 2.04768 -0.00000 0.00000 -0.00000 -0.00000 2.04768 R20 2.05702 -0.00000 0.00000 -0.00000 -0.00000 2.05702 R21 2.95420 -0.00000 0.00000 -0.00000 -0.00000 2.95420 R22 2.77511 -0.00000 0.00000 -0.00000 -0.00000 2.77511 R23 2.63483 0.00000 0.00000 0.00000 0.00000 2.63483 R24 2.62753 -0.00000 0.00000 0.00000 0.00000 2.62753 R25 2.61390 0.00000 0.00000 -0.00000 -0.00000 2.61390 R26 2.03921 0.00000 0.00000 0.00000 0.00000 2.03921 R27 2.63618 0.00000 0.00000 0.00000 0.00000 2.63618 R28 2.59433 -0.00000 0.00000 -0.00000 -0.00000 2.59433 R29 2.04946 -0.00000 0.00000 0.00000 0.00000 2.04946 R30 2.57046 -0.00000 0.00000 -0.00000 -0.00000 2.57046 R31 2.61316 0.00000 0.00000 0.00000 0.00000 2.61316 R32 2.04186 0.00000 0.00000 0.00000 0.00000 2.04186 R33 2.63261 0.00000 0.00000 0.00000 0.00000 2.63261 R34 2.03518 0.00000 0.00000 0.00000 0.00000 2.03518 R35 2.77465 0.00000 0.00000 0.00000 0.00000 2.77465 R36 2.64018 0.00000 0.00000 0.00000 0.00000 2.64018 R37 2.64122 0.00000 0.00000 0.00000 0.00000 2.64122 R38 2.61167 0.00000 0.00000 -0.00000 -0.00000 2.61167 R39 2.04217 0.00000 0.00000 -0.00000 -0.00000 2.04217 R40 2.64088 -0.00000 0.00000 -0.00000 -0.00000 2.64088 R41 2.04100 -0.00000 0.00000 -0.00000 -0.00000 2.04100 R42 2.64127 -0.00000 0.00000 -0.00000 -0.00000 2.64127 R43 2.69881 -0.00000 0.00000 -0.00000 -0.00000 2.69881 R44 2.61109 -0.00000 0.00000 -0.00000 -0.00000 2.61109 R45 2.04124 -0.00000 0.00000 -0.00000 -0.00000 2.04124 R46 2.04053 0.00000 0.00000 -0.00000 -0.00000 2.04053 A1 1.55286 0.00000 0.00000 0.00000 0.00000 1.55286 A2 1.89948 0.00000 0.00000 0.00000 0.00000 1.89948 A3 1.78828 -0.00000 0.00000 -0.00000 -0.00000 1.78828 A4 1.78391 0.00000 0.00000 0.00000 0.00000 1.78391 A5 1.91521 -0.00000 0.00000 0.00000 0.00000 1.91521 A6 2.10281 -0.00000 0.00000 0.00000 0.00000 2.10281 A7 2.25650 0.00000 0.00000 -0.00000 -0.00000 2.25650 A8 1.95894 -0.00000 0.00000 0.00000 0.00000 1.95894 A9 2.01197 -0.00000 0.00000 -0.00000 -0.00000 2.01197 A10 2.15007 0.00000 0.00000 -0.00000 -0.00000 2.15007 A11 2.12112 0.00000 0.00000 0.00000 0.00000 2.12112 A12 1.92524 0.00000 0.00000 0.00000 0.00000 1.92524 A13 2.21875 -0.00000 0.00000 0.00000 0.00000 2.21875 A14 2.13919 -0.00000 0.00000 -0.00000 -0.00000 2.13919 A15 1.93450 0.00000 0.00000 -0.00000 -0.00000 1.93450 A16 1.87756 -0.00000 0.00000 -0.00000 -0.00000 1.87756 A17 1.91910 0.00000 0.00000 -0.00000 -0.00000 1.91910 A18 1.92570 -0.00000 0.00000 0.00000 0.00000 1.92570 A19 1.88581 0.00000 0.00000 -0.00000 -0.00000 1.88581 A20 1.92151 -0.00000 0.00000 -0.00000 -0.00000 1.92151 A21 1.83263 0.00000 0.00000 -0.00000 -0.00000 1.83263 A22 1.94308 -0.00000 0.00000 -0.00000 -0.00000 1.94308 A23 1.95931 0.00000 0.00000 0.00000 0.00000 1.95931 A24 1.91532 0.00000 0.00000 0.00000 0.00000 1.91532 A25 1.97051 0.00000 0.00000 0.00000 0.00000 1.97051 A26 1.84495 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2.04357 A45 2.01020 0.00000 0.00000 -0.00000 -0.00000 2.01020 A46 1.96628 0.00000 0.00000 -0.00000 -0.00000 1.96628 A47 2.19193 -0.00000 0.00000 -0.00000 -0.00000 2.19193 A48 2.12377 -0.00000 0.00000 0.00000 0.00000 2.12377 A49 1.94758 -0.00000 0.00000 0.00000 0.00000 1.94758 A50 2.10236 -0.00000 0.00000 -0.00000 -0.00000 2.10236 A51 2.23321 0.00000 0.00000 0.00000 0.00000 2.23321 A52 1.99908 -0.00000 0.00000 -0.00000 -0.00000 1.99908 A53 2.09328 -0.00000 0.00000 -0.00000 -0.00000 2.09328 A54 2.19076 0.00000 0.00000 0.00000 0.00000 2.19076 A55 2.12246 0.00000 0.00000 0.00000 0.00000 2.12246 A56 2.08037 0.00000 0.00000 -0.00000 -0.00000 2.08037 A57 2.08036 -0.00000 0.00000 -0.00000 -0.00000 2.08036 A58 2.10554 -0.00000 0.00000 0.00000 0.00000 2.10554 A59 2.10442 0.00000 0.00000 0.00000 0.00000 2.10442 A60 2.07321 0.00000 0.00000 -0.00000 -0.00000 2.07321 A61 2.08986 0.00000 0.00000 0.00000 0.00000 2.08986 A62 2.10170 -0.00000 0.00000 -0.00000 -0.00000 2.10170 A63 2.09162 0.00000 0.00000 0.00000 0.00000 2.09162 A64 2.09527 0.00000 0.00000 -0.00000 -0.00000 2.09527 A65 2.09238 -0.00000 0.00000 0.00000 0.00000 2.09238 A66 2.09554 -0.00000 0.00000 0.00000 0.00000 2.09554 A67 2.09022 0.00000 0.00000 0.00000 0.00000 2.09022 A68 2.09117 0.00000 0.00000 0.00000 0.00000 2.09117 A69 2.10179 -0.00000 0.00000 -0.00000 -0.00000 2.10179 A70 2.10512 -0.00000 0.00000 0.00000 0.00000 2.10512 A71 2.07568 -0.00000 0.00000 -0.00000 -0.00000 2.07568 A72 2.10239 0.00000 0.00000 -0.00000 -0.00000 2.10239 A73 3.14039 0.00000 0.00000 0.00000 0.00000 3.14039 A74 3.14133 -0.00000 0.00000 0.00000 0.00000 3.14133 D1 -0.00331 0.00000 0.00000 0.00000 0.00000 -0.00331 D2 3.08612 0.00000 0.00000 0.00000 0.00000 3.08612 D3 -0.00231 -0.00000 0.00000 0.00000 0.00000 -0.00231 D4 3.13036 -0.00000 0.00000 0.00001 0.00001 3.13036 D5 -2.86312 -0.00000 0.00000 -0.00000 -0.00000 -2.86312 D6 -0.79163 0.00000 0.00000 -0.00000 -0.00000 -0.79163 D7 1.27285 -0.00000 0.00000 -0.00000 -0.00000 1.27285 D8 0.00408 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0.00000 -0.00000 -0.00000 0.00822 D27 -3.08352 -0.00000 0.00000 -0.00000 -0.00000 -3.08352 D28 -0.01022 0.00000 0.00000 0.00000 0.00000 -0.01022 D29 -3.14069 0.00000 0.00000 -0.00000 -0.00000 -3.14069 D30 1.21083 0.00000 0.00000 0.00000 0.00000 1.21083 D31 -0.87924 0.00000 0.00000 0.00000 0.00000 -0.87924 D32 -2.93236 0.00000 0.00000 0.00000 0.00000 -2.93236 D33 -2.99446 -0.00000 0.00000 0.00000 0.00000 -2.99446 D34 1.19865 -0.00000 0.00000 0.00000 0.00000 1.19865 D35 -0.85447 0.00000 0.00000 0.00000 0.00000 -0.85447 D36 -0.89297 -0.00000 0.00000 0.00000 0.00000 -0.89297 D37 -2.98305 -0.00000 0.00000 0.00000 0.00000 -2.98304 D38 1.24702 0.00000 0.00000 0.00000 0.00000 1.24702 D39 -0.07081 -0.00000 0.00000 0.00000 0.00000 -0.07081 D40 -3.11477 -0.00000 0.00000 0.00000 0.00000 -3.11477 D41 1.95042 0.00000 0.00000 0.00000 0.00000 1.95042 D42 -1.09354 -0.00000 0.00000 0.00000 0.00000 -1.09354 D43 -2.20289 0.00000 0.00000 0.00000 0.00000 -2.20289 D44 1.03634 0.00000 0.00000 0.00000 0.00000 1.03634 D45 0.08882 -0.00000 0.00000 -0.00000 -0.00000 0.08882 D46 -3.02962 -0.00000 0.00000 -0.00000 -0.00000 -3.02962 D47 -1.97870 -0.00000 0.00000 -0.00000 -0.00000 -1.97871 D48 1.18604 -0.00000 0.00000 -0.00000 -0.00000 1.18604 D49 2.21045 -0.00000 0.00000 -0.00000 -0.00000 2.21045 D50 -0.90800 -0.00000 0.00000 -0.00000 -0.00000 -0.90800 D51 -3.07612 -0.00000 0.00000 -0.00000 -0.00000 -3.07612 D52 -0.01163 -0.00000 0.00000 -0.00000 -0.00000 -0.01163 D53 -0.02989 -0.00000 0.00000 -0.00000 -0.00000 -0.02989 D54 3.03459 0.00000 0.00000 0.00000 0.00000 3.03459 D55 0.05172 0.00000 0.00000 0.00000 0.00000 0.05172 D56 3.13505 0.00000 0.00000 0.00000 0.00000 3.13505 D57 -2.99332 -0.00000 0.00000 0.00000 0.00000 -2.99332 D58 0.09000 0.00000 0.00000 0.00000 0.00000 0.09000 D59 3.13999 -0.00000 0.00000 -0.00000 -0.00000 3.13999 D60 -0.06866 -0.00000 0.00000 -0.00000 -0.00000 -0.06866 D61 0.07263 -0.00000 0.00000 -0.00000 -0.00000 0.07263 D62 -3.13603 -0.00000 0.00000 -0.00000 -0.00000 -3.13603 D63 -3.10264 0.00000 0.00000 0.00000 0.00000 -3.10264 D64 0.10828 0.00000 0.00000 0.00000 0.00000 0.10828 D65 0.10687 0.00000 0.00000 0.00000 0.00000 0.10687 D66 -2.96539 0.00000 0.00000 0.00000 0.00000 -2.96539 D67 -0.04617 -0.00000 0.00000 -0.00000 -0.00000 -0.04617 D68 3.02264 -0.00000 0.00000 -0.00000 -0.00000 3.02264 D69 3.03001 0.00000 0.00000 -0.00000 -0.00000 3.03001 D70 -0.05150 -0.00000 0.00000 -0.00000 -0.00000 -0.05150 D71 0.09394 -0.00000 0.00000 0.00000 0.00000 0.09394 D72 -3.10423 0.00000 0.00000 0.00000 0.00000 -3.10423 D73 -3.07043 -0.00000 0.00000 -0.00000 -0.00000 -3.07043 D74 0.01459 -0.00000 0.00000 0.00000 0.00000 0.01459 D75 0.00763 0.00000 0.00000 -0.00000 -0.00000 0.00762 D76 3.13737 -0.00000 0.00000 0.00000 0.00000 3.13738 D77 -3.12421 0.00000 0.00000 -0.00001 -0.00001 -3.12421 D78 0.00554 -0.00000 0.00000 -0.00000 -0.00000 0.00554 D79 -3.06104 -0.00000 0.00000 -0.00005 -0.00005 -3.06109 D80 0.08040 -0.00000 0.00000 -0.00005 -0.00005 0.08035 D81 0.09299 -0.00000 0.00000 -0.00006 -0.00006 0.09293 D82 -3.04876 -0.00000 0.00000 -0.00005 -0.00005 -3.04881 D83 -3.13844 0.00000 0.00000 -0.00000 -0.00000 -3.13844 D84 0.01038 -0.00000 0.00000 -0.00001 -0.00001 0.01037 D85 0.00331 0.00000 0.00000 -0.00000 -0.00000 0.00330 D86 -3.13106 -0.00000 0.00000 -0.00001 -0.00001 -3.13107 D87 3.13867 0.00000 0.00000 0.00000 0.00000 3.13867 D88 -0.00176 -0.00000 0.00000 0.00000 0.00000 -0.00176 D89 -0.00307 0.00000 0.00000 0.00000 0.00000 -0.00307 D90 3.13968 -0.00000 0.00000 0.00000 0.00000 3.13969 D91 -0.00119 -0.00000 0.00000 0.00000 0.00000 -0.00119 D92 -3.14033 -0.00000 0.00000 -0.00000 -0.00000 -3.14033 D93 3.13330 0.00000 0.00000 0.00000 0.00000 3.13331 D94 -0.00583 0.00000 0.00000 0.00000 0.00000 -0.00582 D95 -0.00119 0.00000 0.00000 0.00000 0.00000 -0.00119 D96 3.14154 0.00000 0.00000 -0.00000 -0.00000 3.14154 D97 3.13796 0.00000 0.00000 0.00000 0.00000 3.13796 D98 -0.00250 0.00000 0.00000 0.00000 0.00000 -0.00250 D99 0.00142 0.00000 0.00000 -0.00000 -0.00000 0.00142 D100 -3.14100 0.00000 0.00000 -0.00000 -0.00000 -3.14100 D101 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D102 -0.00054 0.00000 0.00000 0.00000 0.00000 -0.00054 D103 0.00073 -0.00000 0.00000 -0.00000 -0.00000 0.00073 D104 3.14114 -0.00000 0.00000 -0.00000 -0.00000 3.14114 D105 -3.14003 -0.00000 0.00000 -0.00000 -0.00000 -3.14003 D106 0.00038 0.00000 0.00000 -0.00000 -0.00000 0.00038 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=-5.699119D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230429 5.330084 7.763598 2 9 0 -0.203581 7.355421 1.467818 3 9 0 3.054926 10.102381 4.835539 4 8 0 2.795749 5.892482 5.092402 5 1 0 1.848589 5.713659 5.056491 6 7 0 4.825377 6.250016 1.486282 7 7 0 4.794776 8.246450 2.543002 8 7 0 4.713263 7.233247 3.433529 9 7 0 1.924307 7.702738 8.770838 10 7 0 -0.168176 9.200037 15.905341 11 6 0 4.864255 7.603943 1.395707 12 6 0 4.719673 6.055158 2.783237 13 6 0 4.478086 7.503273 4.826038 14 6 0 2.992693 7.285281 5.184378 15 6 0 2.086293 8.055937 4.170265 16 6 0 1.291248 7.347089 3.270551 17 6 0 0.557311 8.048026 2.330702 18 6 0 0.529594 9.442636 2.312421 19 6 0 1.357709 10.111251 3.179559 20 6 0 2.140994 9.441471 4.067297 21 6 0 2.641612 7.810412 6.510102 22 6 0 2.259320 7.094469 7.629693 23 6 0 1.765555 5.490817 9.380489 24 6 0 1.654982 6.829081 9.751420 25 6 0 1.266453 7.316553 11.080809 26 6 0 1.070438 6.442315 12.152838 27 6 0 0.701214 6.922704 13.394981 28 6 0 0.523252 8.296112 13.582259 29 6 0 0.719736 9.179049 12.516716 30 6 0 1.088530 8.688660 11.278701 31 6 0 0.141665 8.795879 14.864533 32 1 0 4.952237 8.129959 0.460007 33 1 0 4.647790 5.110999 3.294408 34 1 0 1.281014 6.268617 3.235137 35 1 0 -0.185330 9.941253 1.667082 36 1 0 2.660960 8.883477 6.635185 37 1 0 1.585639 4.618593 9.986067 38 1 0 1.211368 5.378262 12.027251 39 1 0 0.551766 6.243773 14.221555 40 1 0 0.581670 10.239936 12.665849 41 1 0 1.242892 9.360579 10.447637 42 1 0 4.763422 8.531826 5.012634 43 1 0 5.075302 6.832101 5.440655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.047216 0.000000 3 F 5.659342 5.431870 0.000000 4 O 2.787682 4.926842 4.225684 0.000000 5 H 2.760681 4.448074 4.556857 0.964561 0.000000 6 N 6.854541 5.149046 5.403030 4.153471 4.679246 7 N 6.506589 5.189752 3.424512 4.004587 4.627384 8 N 5.341909 5.296631 3.598283 2.868165 3.626225 9 N 2.595714 7.614633 4.745858 4.191340 4.214088 10 N 9.328334 14.554928 11.564736 11.689500 11.572368 11 C 7.256550 5.074438 4.620423 4.568738 5.105757 12 C 5.614808 5.259224 4.833564 3.010015 3.677965 13 C 4.289986 5.763463 2.963247 2.344325 3.189057 14 C 3.325090 4.902439 2.839298 1.409658 1.948160 15 C 4.512549 3.610743 2.359825 2.456462 2.515585 16 C 5.013766 2.341886 3.626484 2.774625 2.483607 17 C 6.301023 1.342844 4.090558 4.157398 3.813999 18 C 7.037135 2.367988 3.630247 5.046518 4.814036 19 C 6.680914 3.600317 2.371265 4.850251 4.806522 20 C 5.529390 4.075037 1.364651 3.751648 3.867892 21 C 2.809333 5.807475 2.868469 2.389997 2.671749 22 C 1.769695 6.640985 4.181844 2.858387 2.949017 23 C 1.690052 8.364485 6.601937 4.428354 4.330532 24 C 2.555302 8.505843 6.069615 4.887230 4.829494 25 C 3.984870 9.724819 7.068442 6.342534 6.261034 26 C 4.674191 10.799377 8.418856 7.288949 7.175973 27 C 6.048752 11.969257 9.429441 8.624457 8.503450 28 C 6.750451 12.172628 9.283161 9.111495 9.006347 29 C 6.299909 11.236382 8.081221 8.380441 8.302902 30 C 4.993988 9.985014 6.883289 7.000251 6.938603 31 C 8.173001 13.478356 10.524959 10.534155 10.421677 32 H 8.281907 5.310183 5.160960 5.578156 6.049694 33 H 5.085793 5.648864 5.461336 2.696953 3.362092 34 H 4.721143 2.551192 4.517277 2.425970 1.986819 35 H 8.016626 2.593563 4.534792 6.083765 5.787700 36 H 3.753036 6.102642 2.208996 3.368145 3.633176 37 H 2.421020 9.124259 7.665421 5.199531 5.056583 38 H 4.384010 10.835722 8.799814 7.132098 7.007855 39 H 6.734830 12.824356 10.452366 9.407460 9.271524 40 H 7.131418 11.590209 8.212775 9.008863 8.943969 41 H 4.942083 9.313973 5.943852 6.566400 6.536921 42 H 4.922907 6.214561 2.327437 3.293059 4.054656 43 H 3.968051 6.627511 3.891377 2.490086 3.436593 6 7 8 9 10 6 N 0.000000 7 N 2.259058 0.000000 8 N 2.184281 1.351394 0.000000 9 N 7.974419 6.879038 6.040328 0.000000 10 N 15.541797 14.286088 13.536720 7.584294 0.000000 11 C 1.357510 1.316787 2.076760 7.940126 15.440283 12 C 1.315764 2.205701 1.345665 6.810283 14.351688 13 C 3.584025 2.421747 1.437812 4.703511 12.133330 14 C 4.255163 3.338894 2.455308 3.765424 11.340037 15 C 4.238832 3.165464 2.849661 4.616954 12.004316 16 C 4.108193 3.689564 3.427784 5.548010 12.853064 17 C 4.707682 4.247417 4.376303 6.592666 13.642737 18 C 5.415634 4.435742 4.862239 6.832542 13.612979 19 C 5.459033 3.961833 4.427996 6.114276 12.849286 20 C 4.904379 3.285439 3.448837 5.019307 12.063575 21 C 5.695825 4.534769 3.753685 2.374247 9.904367 22 C 6.711129 5.799140 4.863012 1.335828 8.877640 23 C 8.500435 7.970001 6.862315 2.299885 7.750569 24 C 8.871259 7.989276 7.030802 1.340654 6.842227 25 C 10.288750 9.284822 8.388582 2.432668 5.374177 26 C 11.309817 10.463008 9.482725 3.708865 4.818763 27 C 12.620552 11.673688 10.743532 4.846350 3.499141 28 C 13.000286 11.836958 11.030983 5.046268 2.586864 29 C 12.128726 10.814373 10.111314 4.202628 3.503085 30 C 10.761156 9.499698 8.763768 2.821337 4.821474 31 C 14.401256 13.182315 12.410043 6.442506 1.158718 32 H 2.145581 2.092183 3.114969 8.855551 16.307115 33 H 2.144345 3.227579 2.127810 6.642722 14.104942 34 H 3.952385 4.091136 3.570742 5.754521 13.085390 35 H 6.226163 5.333015 5.869399 7.741115 14.257549 36 H 6.175032 4.658856 4.145577 2.549081 9.697422 37 H 9.241417 8.880266 7.717136 3.332180 7.687867 38 H 11.177345 10.536522 9.463418 4.063951 5.616822 39 H 13.433203 12.585803 11.605111 5.807130 3.477492 40 H 12.605999 11.144339 10.552060 4.838508 3.483958 41 H 10.139807 8.737300 8.109668 2.454469 5.639452 42 H 4.200672 2.486263 2.045090 4.782474 11.975735 43 H 4.004790 3.236583 2.078591 4.666572 11.941978 11 12 13 14 15 11 C 0.000000 12 C 2.084437 0.000000 13 C 3.453467 2.515639 0.000000 14 C 4.237725 3.203302 1.543477 0.000000 15 C 3.952157 3.586315 2.540896 1.563297 0.000000 16 C 4.043190 3.696033 3.549630 2.561537 1.394291 17 C 4.429581 4.636978 4.679309 3.828358 2.392036 18 C 4.796920 5.408645 5.066556 4.355362 2.792459 19 C 4.665253 5.283159 4.387390 3.831263 2.395129 20 C 4.234389 4.445842 3.129584 2.573405 1.390431 21 C 5.580305 4.613976 2.510586 1.468524 2.417333 22 C 6.775532 5.533683 3.598684 2.560042 3.594719 23 C 8.821790 7.250450 5.670170 4.725814 5.816283 24 C 8.984308 7.651593 5.716978 4.780739 5.730663 25 C 10.335761 9.075546 7.033605 6.144004 6.998174 26 C 11.465526 10.062615 8.149827 7.277712 8.207144 27 C 12.719181 11.380235 9.382356 8.532077 9.396704 28 C 12.955132 11.800453 9.640576 8.811602 9.543920 29 C 11.972252 10.977195 8.722381 7.906698 8.531829 30 C 10.635144 9.606948 7.384517 6.537284 7.205951 31 C 14.322459 13.207097 11.011210 10.203709 10.894790 32 H 1.077018 3.123504 4.436190 5.183914 4.688830 33 H 3.141129 1.076057 2.845640 3.322474 4.000132 34 H 4.243373 3.474788 3.778440 2.786214 2.171969 35 H 5.570904 6.356618 6.137605 5.433727 3.870479 36 H 5.826135 5.203383 2.912030 2.183832 2.662874 37 H 9.667260 7.985402 6.581301 5.669854 6.774182 38 H 11.459798 9.910509 8.188076 7.323576 8.346716 39 H 13.599632 12.175473 10.260510 9.418781 10.327979 40 H 12.341195 11.502237 9.172459 8.397347 8.899926 41 H 9.906436 9.041949 6.746735 5.922040 6.466747 42 H 3.735410 3.332568 1.083584 2.172291 2.846590 43 H 4.123334 2.791412 1.088527 2.146697 3.470712 16 17 18 19 20 16 C 0.000000 17 C 1.383217 0.000000 18 C 2.426819 1.395005 0.000000 19 C 2.766458 2.370251 1.372861 0.000000 20 C 2.396520 2.732306 2.382478 1.360228 0.000000 21 C 3.540175 4.676339 4.974465 4.246738 2.979642 22 C 4.472483 5.646716 6.064588 5.451382 4.267679 23 C 6.403285 7.595963 8.191585 7.743789 6.631639 24 C 6.511705 7.599853 7.964665 7.351895 6.274556 25 C 7.810357 8.809216 9.052503 8.381432 7.380342 26 C 8.930980 9.965739 10.301856 9.698626 8.690052 27 C 10.150484 11.122289 11.366734 10.721598 9.768462 28 C 10.383727 11.254342 11.328010 10.592790 9.719230 29 C 9.443213 10.249901 10.209470 9.405238 8.572137 30 C 8.122277 8.986617 9.015269 8.227535 7.326579 31 C 11.740569 12.562999 12.574748 11.821488 10.999746 32 H 4.681333 4.777194 4.971351 4.923628 4.757697 33 H 4.033242 5.127072 6.056973 5.986680 5.063039 34 H 1.079101 2.123215 3.389754 3.843800 3.391025 35 H 3.388375 2.139210 1.084526 2.167361 3.379733 36 H 3.944283 4.863321 4.851977 3.891946 2.678764 37 H 7.254620 8.451217 9.125320 8.749274 7.655090 38 H 8.975660 10.078615 10.552814 10.035151 8.985252 39 H 11.031257 12.026958 12.331289 11.727429 10.763822 40 H 9.856150 10.565051 10.384212 9.518849 8.775200 41 H 7.454331 8.250905 8.166839 7.307643 6.443747 42 H 4.061336 5.011804 5.103531 4.177754 2.932276 43 H 4.392451 5.618052 6.104441 5.448474 4.159938 21 22 23 24 25 21 C 0.000000 22 C 1.382826 0.000000 23 C 3.793036 2.425034 0.000000 24 C 3.527406 2.222022 1.393115 0.000000 25 C 4.798575 3.597958 2.544308 1.468283 0.000000 26 C 6.015043 4.722032 3.012384 2.501617 1.397126 27 C 7.207963 5.974591 4.393094 3.767489 2.414540 28 C 7.398565 6.315926 5.202679 4.255386 2.787317 29 C 6.453386 5.531617 4.953051 3.747518 2.414461 30 C 5.091456 4.150597 3.779917 2.472142 1.397675 31 C 8.775956 7.728012 6.605694 5.683515 4.215462 32 H 6.484191 7.728417 9.833361 9.944573 11.271559 33 H 4.653199 5.332320 6.744769 7.321319 8.770743 34 H 3.867007 4.577251 6.213300 6.551024 7.915361 35 H 5.998910 7.045085 9.116413 8.856009 9.880029 36 H 1.080505 2.085884 4.455175 3.865677 4.915635 37 H 4.835816 3.483720 1.076972 2.223989 2.929049 38 H 6.196764 4.835503 2.706500 2.735156 2.157721 39 H 8.141764 6.862366 5.047390 4.641312 3.394985 40 H 6.931030 6.170198 5.894855 4.613006 3.395210 41 H 4.456862 3.756220 4.048091 2.657633 2.139977 42 H 2.695353 3.896861 6.108445 5.917587 7.108335 43 H 2.832606 3.576378 5.317496 5.502844 6.823002 26 27 28 29 30 26 C 0.000000 27 C 1.382035 0.000000 28 C 2.404001 1.397495 0.000000 29 C 2.783004 2.421319 1.397700 0.000000 30 C 2.410499 2.783389 2.404165 1.381727 0.000000 31 C 3.708796 2.445702 1.428146 2.448107 3.710288 32 H 12.435384 13.669023 13.850523 12.821032 11.501500 33 H 9.645809 10.994512 11.532416 10.818022 9.445471 34 H 8.921877 10.197373 10.571086 9.743374 8.401939 35 H 11.125223 12.142537 12.049067 10.913966 9.776243 36 H 6.239673 7.306167 7.292230 6.200654 4.906397 37 H 2.878592 4.208542 5.252181 5.286939 4.299240 38 H 1.080668 2.125146 3.377189 3.863581 3.396197 39 H 2.141969 1.080049 2.149792 3.398608 3.863415 40 H 3.863159 3.398522 2.149807 1.080178 2.141855 41 H 3.384334 3.863093 3.387746 2.141899 1.079801 42 H 8.305823 9.452754 9.564156 8.548774 7.265881 43 H 7.825872 9.078114 9.441938 8.634220 7.309169 31 32 33 34 35 31 C 0.000000 32 H 15.201164 0.000000 33 H 12.951883 4.152184 0.000000 34 H 11.955250 4.964253 3.560726 0.000000 35 H 13.251095 5.579642 7.024144 4.254083 0.000000 36 H 8.606781 6.629522 5.416629 4.505782 5.822569 37 H 6.582872 10.696237 7.375468 6.956323 10.033571 38 H 4.568866 12.464632 9.388449 8.837355 11.406347 39 H 2.663615 14.570588 11.724467 11.010621 13.108373 40 H 2.667043 13.135312 11.430802 10.256645 11.029523 41 H 4.586999 10.725036 8.990047 7.847409 8.914883 42 H 10.885324 4.574227 3.829846 4.517607 6.137536 43 H 10.816962 5.148439 2.784121 4.424753 7.181986 36 37 38 39 40 36 H 0.000000 37 H 5.529373 0.000000 38 H 6.592589 2.209889 0.000000 39 H 8.304802 4.652898 2.449317 0.000000 40 H 6.521682 6.307827 4.943704 4.288407 0.000000 41 H 4.095526 4.776709 4.284276 4.943136 2.476075 42 H 2.678932 7.081436 8.471536 10.381592 8.886866 43 H 3.385866 6.143138 7.773473 9.895085 9.165669 41 42 43 41 H 0.000000 42 H 6.528417 0.000000 43 H 6.793411 1.780319 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3366377 0.0584630 0.0557307 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.4822429849 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.4469970053 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-47478.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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1490. Iteration 1 A*A^-1 deviation from orthogonality is 1.86D-15 for 3281 3169. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1490. Iteration 1 A^-1*A deviation from orthogonality is 2.37D-15 for 2426 2203. Error on total polarization charges = 0.00602 SCF Done: E(RPW6B95D3) = -1756.79213802 A.U. after 5 cycles NFock= 5 Conv=0.41D-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 -0.000000556 -0.000000081 -0.000000202 2 9 -0.000000984 0.000001137 0.000000405 3 9 0.000000461 -0.000000121 0.000000027 4 8 -0.000000837 -0.000000054 -0.000000220 5 1 -0.000000894 0.000000235 -0.000000082 6 7 -0.000001322 -0.000000486 -0.000000518 7 7 -0.000000522 -0.000000528 -0.000000398 8 7 -0.000000687 -0.000000562 -0.000000445 9 7 0.000000349 -0.000000069 0.000000065 10 7 0.000002024 0.000000129 0.000000503 11 6 -0.000000938 -0.000000487 -0.000000451 12 6 -0.000001198 -0.000000544 -0.000000554 13 6 -0.000000371 -0.000000598 -0.000000405 14 6 -0.000000370 -0.000000211 -0.000000125 15 6 -0.000000349 0.000000272 0.000000003 16 6 -0.000000716 0.000000515 0.000000127 17 6 -0.000000611 0.000000824 0.000000294 18 6 -0.000000177 0.000000826 0.000000400 19 6 0.000000174 0.000000466 0.000000309 20 6 0.000000088 0.000000199 0.000000113 21 6 0.000000007 -0.000000136 -0.000000036 22 6 -0.000000031 -0.000000051 -0.000000091 23 6 -0.000000278 -0.000000045 -0.000000020 24 6 0.000000229 -0.000000008 -0.000000002 25 6 0.000000626 -0.000000009 0.000000145 26 6 0.000000515 -0.000000005 0.000000119 27 6 0.000000903 -0.000000003 0.000000191 28 6 0.000001346 0.000000075 0.000000325 29 6 0.000001438 0.000000078 0.000000320 30 6 0.000001078 0.000000056 0.000000255 31 6 0.000001710 0.000000113 0.000000451 32 1 -0.000000911 -0.000000446 -0.000000429 33 1 -0.000001396 -0.000000542 -0.000000590 34 1 -0.000001032 0.000000538 0.000000052 35 1 -0.000000130 0.000001099 0.000000556 36 1 0.000000377 -0.000000150 -0.000000000 37 1 -0.000000428 -0.000000031 -0.000000093 38 1 0.000000173 -0.000000045 0.000000008 39 1 0.000000808 0.000000016 0.000000187 40 1 0.000001802 0.000000113 0.000000447 41 1 0.000001148 0.000000045 0.000000271 42 1 -0.000000024 -0.000000703 -0.000000373 43 1 -0.000000492 -0.000000823 -0.000000541 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002024 RMS 0.000000593 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 0.000000015 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= 2.86D-11 DEPred=-5.70D-12 R=-5.03D+00 Trust test=-5.03D+00 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 0 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 ITU= 0 1 1 0 -1 1 0 Eigenvalues --- 0.00091 0.00353 0.00555 0.00669 0.01090 Eigenvalues --- 0.01193 0.01461 0.01529 0.01619 0.01841 Eigenvalues --- 0.01853 0.01883 0.01975 0.02090 0.02121 Eigenvalues --- 0.02123 0.02144 0.02182 0.02188 0.02216 Eigenvalues --- 0.02228 0.02234 0.02254 0.02259 0.02285 Eigenvalues --- 0.02308 0.02371 0.02430 0.02508 0.02524 Eigenvalues --- 0.02591 0.03439 0.04319 0.05324 0.05453 Eigenvalues --- 0.05611 0.06237 0.06385 0.07212 0.07488 Eigenvalues --- 0.08112 0.08143 0.09307 0.12730 0.13096 Eigenvalues --- 0.15423 0.15731 0.15842 0.15915 0.15984 Eigenvalues --- 0.16001 0.16005 0.16011 0.16037 0.16124 Eigenvalues --- 0.16222 0.16610 0.19845 0.21629 0.22055 Eigenvalues --- 0.22867 0.23070 0.23319 0.23464 0.23663 Eigenvalues --- 0.23930 0.24322 0.24803 0.24913 0.24935 Eigenvalues --- 0.25169 0.25833 0.25881 0.26280 0.26653 Eigenvalues --- 0.27593 0.31314 0.32920 0.34251 0.34696 Eigenvalues --- 0.34927 0.35422 0.35516 0.35799 0.35862 Eigenvalues --- 0.35884 0.35945 0.35986 0.36072 0.36274 Eigenvalues --- 0.36451 0.36545 0.37122 0.38673 0.39807 Eigenvalues --- 0.40557 0.41180 0.41783 0.42318 0.43012 Eigenvalues --- 0.43807 0.44822 0.45068 0.46151 0.46343 Eigenvalues --- 0.46740 0.47256 0.47511 0.47654 0.49478 Eigenvalues --- 0.49906 0.51420 0.52340 0.52717 0.53613 Eigenvalues --- 0.53957 0.54472 0.54655 0.56096 0.57071 Eigenvalues --- 0.60950 0.67482 1.28697 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 87 86 85 84 83 82 81 80 79 78 RFO step: Lambda=-5.50437416D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.05770434D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003566 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34424 0.00000 0.00000 0.00000 0.00000 3.34424 R2 3.19374 0.00000 0.00000 0.00000 0.00000 3.19374 R3 2.53761 -0.00000 0.00000 -0.00000 -0.00000 2.53761 R4 2.57882 0.00000 0.00000 0.00000 0.00000 2.57882 R5 1.82276 -0.00000 0.00000 0.00000 0.00000 1.82276 R6 2.66387 -0.00000 0.00000 -0.00000 -0.00000 2.66387 R7 2.56532 0.00000 0.00000 -0.00000 -0.00000 2.56532 R8 2.48643 -0.00000 0.00000 -0.00000 -0.00000 2.48643 R9 2.55376 -0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48837 0.00000 0.00000 0.00000 0.00000 2.48837 R11 2.54294 0.00000 0.00000 0.00000 0.00000 2.54294 R12 2.71707 -0.00000 0.00000 -0.00000 -0.00000 2.71707 R13 2.52435 0.00000 0.00000 0.00000 0.00000 2.52435 R14 2.53347 -0.00000 0.00000 -0.00000 -0.00000 2.53347 R15 2.18966 0.00000 0.00000 -0.00000 -0.00000 2.18966 R16 2.03527 -0.00000 0.00000 0.00000 0.00000 2.03527 R17 2.03345 -0.00000 0.00000 0.00000 0.00000 2.03345 R18 2.91675 -0.00000 0.00000 0.00000 0.00000 2.91675 R19 2.04768 -0.00000 0.00000 0.00000 0.00000 2.04768 R20 2.05702 -0.00000 0.00000 0.00000 0.00000 2.05702 R21 2.95420 0.00000 0.00000 0.00000 0.00000 2.95420 R22 2.77511 0.00000 0.00000 -0.00000 -0.00000 2.77511 R23 2.63483 0.00000 0.00000 -0.00000 -0.00000 2.63483 R24 2.62753 0.00000 0.00000 -0.00000 -0.00000 2.62753 R25 2.61390 -0.00000 0.00000 0.00000 0.00000 2.61390 R26 2.03921 -0.00000 0.00000 -0.00000 -0.00000 2.03921 R27 2.63618 -0.00000 0.00000 -0.00000 -0.00000 2.63618 R28 2.59433 -0.00000 0.00000 -0.00000 -0.00000 2.59433 R29 2.04946 -0.00000 0.00000 -0.00000 -0.00000 2.04946 R30 2.57046 -0.00000 0.00000 -0.00000 -0.00000 2.57046 R31 2.61316 -0.00000 0.00000 -0.00000 -0.00000 2.61316 R32 2.04186 -0.00000 0.00000 -0.00000 -0.00000 2.04186 R33 2.63261 -0.00000 0.00000 -0.00000 -0.00000 2.63261 R34 2.03518 0.00000 0.00000 0.00000 0.00000 2.03518 R35 2.77465 0.00000 0.00000 -0.00000 -0.00000 2.77465 R36 2.64018 0.00000 0.00000 -0.00000 -0.00000 2.64018 R37 2.64122 0.00000 0.00000 -0.00000 -0.00000 2.64122 R38 2.61167 -0.00000 0.00000 0.00000 0.00000 2.61167 R39 2.04217 0.00000 0.00000 0.00000 0.00000 2.04217 R40 2.64088 0.00000 0.00000 0.00000 0.00000 2.64088 R41 2.04100 0.00000 0.00000 0.00000 0.00000 2.04100 R42 2.64127 0.00000 0.00000 0.00000 0.00000 2.64127 R43 2.69881 0.00000 0.00000 0.00000 0.00000 2.69881 R44 2.61109 -0.00000 0.00000 0.00000 0.00000 2.61109 R45 2.04124 0.00000 0.00000 0.00000 0.00000 2.04124 R46 2.04053 -0.00000 0.00000 0.00000 0.00000 2.04053 A1 1.55286 0.00000 0.00000 0.00000 0.00000 1.55286 A2 1.89948 -0.00000 0.00000 -0.00000 -0.00000 1.89948 A3 1.78828 0.00000 0.00000 0.00000 0.00000 1.78828 A4 1.78391 -0.00000 0.00000 -0.00000 -0.00000 1.78391 A5 1.91521 0.00000 0.00000 -0.00000 -0.00000 1.91521 A6 2.10281 0.00000 0.00000 -0.00000 -0.00000 2.10281 A7 2.25650 -0.00000 0.00000 -0.00000 -0.00000 2.25650 A8 1.95894 0.00000 0.00000 -0.00000 -0.00000 1.95894 A9 2.01197 0.00000 0.00000 0.00000 0.00000 2.01197 A10 2.15007 -0.00000 0.00000 0.00000 0.00000 2.15007 A11 2.12112 -0.00000 0.00000 -0.00000 -0.00000 2.12112 A12 1.92524 -0.00000 0.00000 -0.00000 -0.00000 1.92524 A13 2.21875 -0.00000 0.00000 -0.00000 -0.00000 2.21875 A14 2.13919 0.00000 0.00000 0.00000 0.00000 2.13919 A15 1.93450 -0.00000 0.00000 0.00000 0.00000 1.93450 A16 1.87756 0.00000 0.00000 0.00000 0.00000 1.87756 A17 1.91910 0.00000 0.00000 0.00000 0.00000 1.91910 A18 1.92570 0.00000 0.00000 -0.00000 -0.00000 1.92570 A19 1.88581 -0.00000 0.00000 0.00000 0.00000 1.88581 A20 1.92151 -0.00000 0.00000 0.00000 0.00000 1.92151 A21 1.83263 -0.00000 0.00000 0.00000 0.00000 1.83263 A22 1.94308 0.00000 0.00000 -0.00000 -0.00000 1.94308 A23 1.95931 0.00000 0.00000 0.00000 0.00000 1.95931 A24 1.91532 -0.00000 0.00000 -0.00000 -0.00000 1.91532 A25 1.97051 0.00000 0.00000 -0.00000 -0.00000 1.97051 A26 1.84494 -0.00000 0.00000 0.00000 0.00000 1.84495 A27 2.09276 0.00000 0.00000 -0.00000 -0.00000 2.09276 A28 2.11351 0.00000 0.00000 0.00000 0.00000 2.11351 A29 2.07288 -0.00000 0.00000 0.00000 0.00000 2.07288 A30 2.07531 -0.00000 0.00000 -0.00000 -0.00000 2.07531 A31 2.13493 0.00000 0.00000 -0.00000 -0.00000 2.13493 A32 2.07045 -0.00000 0.00000 -0.00000 -0.00000 2.07045 A33 2.06678 0.00000 0.00000 0.00000 0.00000 2.06678 A34 2.08972 -0.00000 0.00000 -0.00000 -0.00000 2.08972 A35 2.12474 0.00000 0.00000 0.00000 0.00000 2.12474 A36 2.05626 -0.00000 0.00000 -0.00000 -0.00000 2.05626 A37 2.07205 0.00000 0.00000 0.00000 0.00000 2.07205 A38 2.15264 0.00000 0.00000 -0.00000 -0.00000 2.15264 A39 2.11738 0.00000 0.00000 0.00000 0.00000 2.11738 A40 2.05698 0.00000 0.00000 0.00000 0.00000 2.05698 A41 2.11133 -0.00000 0.00000 0.00000 0.00000 2.11133 A42 2.11337 -0.00000 0.00000 -0.00000 -0.00000 2.11337 A43 2.22921 0.00000 0.00000 0.00000 0.00000 2.22921 A44 2.04357 -0.00000 0.00000 -0.00000 -0.00000 2.04357 A45 2.01020 0.00000 0.00000 0.00000 0.00000 2.01020 A46 1.96628 -0.00000 0.00000 0.00000 0.00000 1.96628 A47 2.19193 0.00000 0.00000 0.00000 0.00000 2.19193 A48 2.12377 0.00000 0.00000 -0.00000 -0.00000 2.12377 A49 1.94758 -0.00000 0.00000 -0.00000 -0.00000 1.94757 A50 2.10236 0.00000 0.00000 0.00000 0.00000 2.10236 A51 2.23321 0.00000 0.00000 -0.00000 -0.00000 2.23321 A52 1.99908 0.00000 0.00000 0.00000 0.00000 1.99908 A53 2.09328 0.00000 0.00000 0.00000 0.00000 2.09328 A54 2.19076 -0.00000 0.00000 -0.00000 -0.00000 2.19076 A55 2.12246 -0.00000 0.00000 -0.00000 -0.00000 2.12246 A56 2.08037 -0.00000 0.00000 0.00000 0.00000 2.08037 A57 2.08036 0.00000 0.00000 0.00000 0.00000 2.08036 A58 2.10554 0.00000 0.00000 -0.00000 -0.00000 2.10554 A59 2.10442 -0.00000 0.00000 -0.00000 -0.00000 2.10442 A60 2.07321 0.00000 0.00000 0.00000 0.00000 2.07321 A61 2.08986 -0.00000 0.00000 -0.00000 -0.00000 2.08986 A62 2.10170 0.00000 0.00000 0.00000 0.00000 2.10170 A63 2.09162 -0.00000 0.00000 -0.00000 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0.00000 0.00822 D27 -3.08352 0.00000 0.00000 0.00000 0.00000 -3.08352 D28 -0.01022 -0.00000 0.00000 -0.00000 -0.00000 -0.01022 D29 -3.14069 -0.00000 0.00000 0.00000 0.00000 -3.14069 D30 1.21083 -0.00000 0.00000 -0.00000 -0.00000 1.21083 D31 -0.87924 -0.00000 0.00000 -0.00000 -0.00000 -0.87924 D32 -2.93236 -0.00000 0.00000 -0.00000 -0.00000 -2.93236 D33 -2.99446 0.00000 0.00000 -0.00000 -0.00000 -2.99446 D34 1.19865 -0.00000 0.00000 -0.00000 -0.00000 1.19865 D35 -0.85447 0.00000 0.00000 -0.00000 -0.00000 -0.85447 D36 -0.89297 0.00000 0.00000 -0.00000 -0.00000 -0.89297 D37 -2.98304 -0.00000 0.00000 -0.00000 -0.00000 -2.98304 D38 1.24702 0.00000 0.00000 -0.00000 -0.00000 1.24702 D39 -0.07081 0.00000 0.00000 -0.00000 -0.00000 -0.07081 D40 -3.11477 0.00000 0.00000 0.00000 0.00000 -3.11477 D41 1.95042 -0.00000 0.00000 -0.00000 -0.00000 1.95042 D42 -1.09354 -0.00000 0.00000 -0.00000 -0.00000 -1.09354 D43 -2.20289 0.00000 0.00000 -0.00000 -0.00000 -2.20289 D44 1.03634 0.00000 0.00000 -0.00000 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0.00006 0.09299 D82 -3.04881 0.00000 0.00000 0.00006 0.00006 -3.04875 D83 -3.13844 -0.00000 0.00000 0.00000 0.00000 -3.13844 D84 0.01037 0.00000 0.00000 0.00001 0.00001 0.01038 D85 0.00330 -0.00000 0.00000 0.00000 0.00000 0.00331 D86 -3.13107 0.00000 0.00000 0.00001 0.00001 -3.13106 D87 3.13867 -0.00000 0.00000 -0.00000 -0.00000 3.13867 D88 -0.00176 0.00000 0.00000 -0.00000 -0.00000 -0.00176 D89 -0.00307 -0.00000 0.00000 -0.00000 -0.00000 -0.00307 D90 3.13969 0.00000 0.00000 -0.00000 -0.00000 3.13968 D91 -0.00119 0.00000 0.00000 -0.00000 -0.00000 -0.00119 D92 -3.14033 0.00000 0.00000 0.00000 0.00000 -3.14033 D93 3.13331 -0.00000 0.00000 -0.00001 -0.00001 3.13330 D94 -0.00582 -0.00000 0.00000 -0.00000 -0.00000 -0.00583 D95 -0.00119 -0.00000 0.00000 -0.00000 -0.00000 -0.00119 D96 3.14154 -0.00000 0.00000 -0.00000 -0.00000 3.14154 D97 3.13796 -0.00000 0.00000 -0.00000 -0.00000 3.13796 D98 -0.00250 -0.00000 0.00000 -0.00000 -0.00000 -0.00250 D99 0.00142 -0.00000 0.00000 0.00000 0.00000 0.00142 D100 -3.14100 -0.00000 0.00000 0.00000 0.00000 -3.14100 D101 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D102 -0.00054 -0.00000 0.00000 -0.00000 -0.00000 -0.00054 D103 0.00073 0.00000 0.00000 0.00000 0.00000 0.00073 D104 3.14114 -0.00000 0.00000 0.00000 0.00000 3.14114 D105 -3.14003 0.00000 0.00000 0.00000 0.00000 -3.14003 D106 0.00038 -0.00000 0.00000 0.00000 0.00000 0.00038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000218 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-7.088440D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230409 5.330083 7.763595 2 9 0 -0.203577 7.355449 1.467811 3 9 0 3.054945 10.102379 4.835543 4 8 0 2.795734 5.892481 5.092399 5 1 0 1.848573 5.713666 5.056487 6 7 0 4.825371 6.250003 1.486284 7 7 0 4.794784 8.246437 2.543005 8 7 0 4.713261 7.233233 3.433532 9 7 0 1.924306 7.702738 8.770838 10 7 0 -0.168173 9.200033 15.905344 11 6 0 4.864259 7.603930 1.395710 12 6 0 4.719663 6.055144 2.783238 13 6 0 4.478084 7.503260 4.826041 14 6 0 2.992689 7.285279 5.184377 15 6 0 2.086297 8.055944 4.170264 16 6 0 1.291248 7.347103 3.270547 17 6 0 0.557319 8.048047 2.330698 18 6 0 0.529613 9.442657 2.312418 19 6 0 1.357731 10.111264 3.179559 20 6 0 2.141009 9.441477 4.067297 21 6 0 2.641611 7.810410 6.510102 22 6 0 2.259313 7.094468 7.629692 23 6 0 1.765538 5.490817 9.380486 24 6 0 1.654977 6.829082 9.751420 25 6 0 1.266451 7.316553 11.080809 26 6 0 1.070499 6.442320 12.152853 27 6 0 0.701278 6.922708 13.394998 28 6 0 0.523253 8.296110 13.582260 29 6 0 0.719674 9.179042 12.516702 30 6 0 1.088468 8.688655 11.278687 31 6 0 0.141667 8.795875 14.864535 32 1 0 4.952247 8.129946 0.460011 33 1 0 4.647771 5.110986 3.294408 34 1 0 1.281006 6.268631 3.235132 35 1 0 -0.185304 9.941281 1.667077 36 1 0 2.660967 8.883475 6.635187 37 1 0 1.585611 4.618595 9.986063 38 1 0 1.211483 5.378272 12.027278 39 1 0 0.551879 6.243781 14.221584 40 1 0 0.581560 10.239925 12.665824 41 1 0 1.242782 9.360570 10.447611 42 1 0 4.763428 8.531810 5.012637 43 1 0 5.075294 6.832082 5.440657 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.047219 0.000000 3 F 5.659342 5.431870 0.000000 4 O 2.787682 4.926842 4.225684 0.000000 5 H 2.760683 4.448074 4.556858 0.964561 0.000000 6 N 6.854540 5.149045 5.403031 4.153470 4.679245 7 N 6.506588 5.189751 3.424513 4.004587 4.627383 8 N 5.341908 5.296630 3.598284 2.868164 3.626225 9 N 2.595714 7.614637 4.745858 4.191340 4.214089 10 N 9.328332 14.554934 11.564740 11.689500 11.572369 11 C 7.256549 5.074436 4.620424 4.568738 5.105756 12 C 5.614807 5.259223 4.833565 3.010014 3.677965 13 C 4.289984 5.763463 2.963248 2.344325 3.189057 14 C 3.325090 4.902439 2.839298 1.409658 1.948159 15 C 4.512551 3.610743 2.359825 2.456462 2.515585 16 C 5.013768 2.341886 3.626484 2.774625 2.483607 17 C 6.301026 1.342844 4.090558 4.157397 3.814000 18 C 7.037138 2.367988 3.630247 5.046518 4.814036 19 C 6.680916 3.600317 2.371265 4.850251 4.806522 20 C 5.529391 4.075037 1.364651 3.751648 3.867892 21 C 2.809333 5.807476 2.868469 2.389997 2.671749 22 C 1.769695 6.640987 4.181845 2.858387 2.949018 23 C 1.690052 8.364490 6.601938 4.428355 4.330534 24 C 2.555302 8.505848 6.069615 4.887230 4.829495 25 C 3.984870 9.724825 7.068443 6.342534 6.261036 26 C 4.674190 10.799407 8.418853 7.288949 7.175984 27 C 6.048751 11.969286 9.429439 8.624457 8.503460 28 C 6.750449 12.172634 9.283164 9.111495 9.006348 29 C 6.299908 11.236364 8.081228 8.380441 8.302894 30 C 4.993987 9.984994 6.883295 7.000250 6.938594 31 C 8.172999 13.478362 10.524962 10.534155 10.421677 32 H 8.281906 5.310181 5.160961 5.578155 6.049693 33 H 5.085792 5.648863 5.461336 2.696952 3.362092 34 H 4.721145 2.551193 4.517277 2.425969 1.986819 35 H 8.016629 2.593563 4.534792 6.083765 5.787701 36 H 3.753036 6.102643 2.208996 3.368145 3.633176 37 H 2.421021 9.124263 7.665422 5.199532 5.056585 38 H 4.384008 10.835773 8.799807 7.132097 7.007875 39 H 6.734829 12.824400 10.452362 9.407460 9.271539 40 H 7.131416 11.590174 8.212786 9.008862 8.943956 41 H 4.942082 9.313929 5.943864 6.566399 6.536903 42 H 4.922906 6.214560 2.327437 3.293059 4.054656 43 H 3.968049 6.627511 3.891377 2.490086 3.436593 6 7 8 9 10 6 N 0.000000 7 N 2.259058 0.000000 8 N 2.184281 1.351394 0.000000 9 N 7.974419 6.879037 6.040327 0.000000 10 N 15.541797 14.286091 13.536720 7.584295 0.000000 11 C 1.357510 1.316787 2.076760 7.940126 15.440285 12 C 1.315764 2.205701 1.345666 6.810282 14.351687 13 C 3.584025 2.421747 1.437812 4.703510 12.133331 14 C 4.255163 3.338894 2.455308 3.765424 11.340038 15 C 4.238832 3.165464 2.849661 4.616956 12.004319 16 C 4.108192 3.689564 3.427784 5.548012 12.853068 17 C 4.707681 4.247416 4.376302 6.592670 13.642742 18 C 5.415632 4.435741 4.862239 6.832546 13.612987 19 C 5.459033 3.961832 4.427996 6.114279 12.849293 20 C 4.904379 3.285439 3.448837 5.019310 12.063580 21 C 5.695825 4.534769 3.753685 2.374247 9.904368 22 C 6.711128 5.799140 4.863011 1.335828 8.877641 23 C 8.500433 7.970001 6.862313 2.299885 7.750567 24 C 8.871257 7.989275 7.030800 1.340654 6.842227 25 C 10.288749 9.284821 8.388581 2.432668 5.374177 26 C 11.309808 10.462997 9.482712 3.708863 4.818763 27 C 12.620544 11.673679 10.743521 4.846349 3.499141 28 C 13.000285 11.836959 11.030982 5.046268 2.586864 29 C 12.128732 10.814384 10.111325 4.202631 3.503085 30 C 10.761163 9.499709 8.763780 2.821340 4.821474 31 C 14.401256 13.182317 12.410043 6.442507 1.158718 32 H 2.145581 2.092183 3.114969 8.855551 16.307118 33 H 2.144345 3.227579 2.127810 6.642720 14.104940 34 H 3.952384 4.091135 3.570741 5.754523 13.085393 35 H 6.226161 5.333013 5.869398 7.741121 14.257559 36 H 6.175032 4.658857 4.145577 2.549081 9.697425 37 H 9.241417 8.880267 7.717136 3.332180 7.687862 38 H 11.177328 10.536501 9.463393 4.063946 5.616823 39 H 13.433191 12.585788 11.605093 5.807128 3.477492 40 H 12.606011 11.144358 10.552079 4.838512 3.483958 41 H 10.139820 8.737322 8.109691 2.454475 5.639452 42 H 4.200672 2.486263 2.045090 4.782473 11.975737 43 H 4.004790 3.236583 2.078591 4.666570 11.941977 11 12 13 14 15 11 C 0.000000 12 C 2.084437 0.000000 13 C 3.453467 2.515639 0.000000 14 C 4.237725 3.203301 1.543477 0.000000 15 C 3.952156 3.586315 2.540896 1.563297 0.000000 16 C 4.043189 3.696032 3.549630 2.561537 1.394291 17 C 4.429579 4.636977 4.679308 3.828358 2.392036 18 C 4.796918 5.408644 5.066556 4.355362 2.792459 19 C 4.665252 5.283158 4.387390 3.831263 2.395129 20 C 4.234388 4.445842 3.129584 2.573405 1.390431 21 C 5.580305 4.613976 2.510585 1.468524 2.417334 22 C 6.775531 5.533682 3.598683 2.560042 3.594720 23 C 8.821789 7.250448 5.670168 4.725814 5.816285 24 C 8.984307 7.651590 5.716976 4.780739 5.730666 25 C 10.335761 9.075544 7.033603 6.144004 6.998177 26 C 11.465517 10.062604 8.149811 7.277709 8.207153 27 C 12.719174 11.380225 9.382342 8.532075 9.396713 28 C 12.955132 11.800452 9.640575 8.811602 9.543923 29 C 11.972261 10.977202 8.722395 7.906701 8.531825 30 C 10.635152 9.606956 7.384531 6.537288 7.205947 31 C 14.322460 13.207097 11.011210 10.203710 10.894794 32 H 1.077018 3.123504 4.436190 5.183914 4.688829 33 H 3.141129 1.076057 2.845640 3.322474 4.000132 34 H 4.243371 3.474787 3.778440 2.786214 2.171969 35 H 5.570901 6.356617 6.137605 5.433727 3.870479 36 H 5.826135 5.203383 2.912030 2.183832 2.662875 37 H 9.667260 7.985402 6.581301 5.669855 6.774184 38 H 11.459780 9.910488 8.188045 7.323569 8.346730 39 H 13.599620 12.175457 10.260488 9.418777 10.327991 40 H 12.341209 11.502251 9.172483 8.397352 8.899918 41 H 9.906452 9.041966 6.746764 5.922046 6.466734 42 H 3.735410 3.332568 1.083584 2.172291 2.846590 43 H 4.123334 2.791413 1.088527 2.146697 3.470712 16 17 18 19 20 16 C 0.000000 17 C 1.383217 0.000000 18 C 2.426819 1.395005 0.000000 19 C 2.766457 2.370251 1.372861 0.000000 20 C 2.396520 2.732306 2.382478 1.360228 0.000000 21 C 3.540176 4.676340 4.974467 4.246739 2.979643 22 C 4.472485 5.646719 6.064591 5.451384 4.267681 23 C 6.403288 7.595968 8.191590 7.743793 6.631641 24 C 6.511709 7.599857 7.964670 7.351899 6.274558 25 C 7.810361 8.809222 9.052510 8.381437 7.380345 26 C 8.930998 9.965764 10.301881 9.698642 8.690060 27 C 10.150501 11.122312 11.366758 10.721614 9.768470 28 C 10.383731 11.254348 11.328017 10.592797 9.719235 29 C 9.443203 10.249887 10.209458 9.405233 8.572135 30 C 8.122265 8.986601 9.015255 8.227527 7.326577 31 C 11.740573 12.563005 12.574756 11.821495 10.999751 32 H 4.681332 4.777192 4.971349 4.923627 4.757697 33 H 4.033241 5.127072 6.056972 5.986680 5.063039 34 H 1.079101 2.123215 3.389754 3.843800 3.391025 35 H 3.388375 2.139210 1.084526 2.167361 3.379733 36 H 3.944284 4.863322 4.851978 3.891948 2.678765 37 H 7.254623 8.451221 9.125324 8.749277 7.655093 38 H 8.975689 10.078655 10.552852 10.035175 8.985263 39 H 11.031282 12.026993 12.331323 11.727452 10.763834 40 H 9.856130 10.565024 10.384188 9.518835 8.775196 41 H 7.454304 8.250869 8.166806 7.307622 6.443738 42 H 4.061335 5.011803 5.103530 4.177753 2.932275 43 H 4.392451 5.618052 6.104441 5.448474 4.159938 21 22 23 24 25 21 C 0.000000 22 C 1.382826 0.000000 23 C 3.793036 2.425034 0.000000 24 C 3.527406 2.222022 1.393115 0.000000 25 C 4.798575 3.597958 2.544307 1.468283 0.000000 26 C 6.015040 4.722030 3.012384 2.501616 1.397126 27 C 7.207961 5.974590 4.393093 3.767488 2.414540 28 C 7.398566 6.315926 5.202677 4.255386 2.787317 29 C 6.453390 5.531619 4.953048 3.747518 2.414461 30 C 5.091461 4.150599 3.779915 2.472142 1.397675 31 C 8.775957 7.728012 6.605692 5.683514 4.215462 32 H 6.484191 7.728417 9.833361 9.944572 11.271559 33 H 4.653199 5.332319 6.744767 7.321316 8.770741 34 H 3.867008 4.577253 6.213303 6.551027 7.915364 35 H 5.998912 7.045088 9.116419 8.856015 9.880037 36 H 1.080505 2.085884 4.455175 3.865676 4.915635 37 H 4.835817 3.483720 1.076972 2.223988 2.929046 38 H 6.196757 4.835498 2.706502 2.735154 2.157721 39 H 8.141760 6.862364 5.047390 4.641311 3.394985 40 H 6.931036 6.170201 5.894851 4.613006 3.395210 41 H 4.456870 3.756224 4.048088 2.657633 2.139977 42 H 2.695352 3.896860 6.108443 5.917585 7.108333 43 H 2.832605 3.576376 5.317492 5.502840 6.822998 26 27 28 29 30 26 C 0.000000 27 C 1.382035 0.000000 28 C 2.404001 1.397495 0.000000 29 C 2.783004 2.421319 1.397700 0.000000 30 C 2.410499 2.783389 2.404165 1.381727 0.000000 31 C 3.708796 2.445703 1.428147 2.448107 3.710288 32 H 12.435377 13.669017 13.850524 12.821040 11.501508 33 H 9.645796 10.994501 11.532414 10.818029 9.445479 34 H 8.921896 10.197390 10.571089 9.743363 8.401926 35 H 11.125254 12.142567 12.049076 10.913952 9.776227 36 H 6.239669 7.306164 7.292232 6.200661 4.906404 37 H 2.878592 4.208541 5.252176 5.286933 4.299234 38 H 1.080668 2.125146 3.377189 3.863582 3.396197 39 H 2.141969 1.080049 2.149792 3.398608 3.863415 40 H 3.863159 3.398522 2.149807 1.080178 2.141855 41 H 3.384334 3.863093 3.387746 2.141900 1.079801 42 H 8.305804 9.452737 9.564156 8.548792 7.265900 43 H 7.825846 9.078093 9.441936 8.634237 7.309188 31 32 33 34 35 31 C 0.000000 32 H 15.201166 0.000000 33 H 12.951882 4.152184 0.000000 34 H 11.955253 4.964252 3.560725 0.000000 35 H 13.251104 5.579639 7.024142 4.254083 0.000000 36 H 8.606783 6.629522 5.416629 4.505782 5.822571 37 H 6.582867 10.696237 7.375468 6.956326 10.033576 38 H 4.568867 12.464618 9.388426 8.837387 11.406394 39 H 2.663615 14.570578 11.724450 11.010647 13.108416 40 H 2.667043 13.135326 11.430815 10.256624 11.029492 41 H 4.586999 10.725050 8.990063 7.847381 8.914843 42 H 10.885325 4.574227 3.829847 4.517606 6.137534 43 H 10.816961 5.148439 2.784122 4.424753 7.181985 36 37 38 39 40 36 H 0.000000 37 H 5.529373 0.000000 38 H 6.592579 2.209896 0.000000 39 H 8.304797 4.652899 2.449318 0.000000 40 H 6.521692 6.307820 4.943704 4.288407 0.000000 41 H 4.095539 4.776702 4.284276 4.943136 2.476075 42 H 2.678932 7.081436 8.471499 10.381566 8.886897 43 H 3.385866 6.143137 7.773428 9.895052 9.165701 41 42 43 41 H 0.000000 42 H 6.528455 0.000000 43 H 6.793451 1.780319 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3366380 0.0584630 0.0557306 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.4821527891 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.4469068090 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-47478.chk" B after Tr= -0.000052 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= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1463. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 1217 919. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2486. Iteration 1 A^-1*A deviation from orthogonality is 1.75D-15 for 2426 1999. Error on total polarization charges = 0.00602 SCF Done: E(RPW6B95D3) = -1756.79213802 A.U. after 5 cycles NFock= 5 Conv=0.54D-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 -0.000000580 -0.000000095 -0.000000152 2 9 -0.000000990 0.000001108 0.000000371 3 9 0.000000464 -0.000000144 0.000000042 4 8 -0.000000899 -0.000000103 -0.000000207 5 1 -0.000000868 0.000000218 -0.000000074 6 7 -0.000001365 -0.000000473 -0.000000539 7 7 -0.000000543 -0.000000541 -0.000000415 8 7 -0.000000703 -0.000000569 -0.000000453 9 7 0.000000339 -0.000000047 0.000000031 10 7 0.000002020 0.000000137 0.000000516 11 6 -0.000000890 -0.000000474 -0.000000456 12 6 -0.000001160 -0.000000548 -0.000000542 13 6 -0.000000403 -0.000000588 -0.000000381 14 6 -0.000000337 -0.000000094 -0.000000202 15 6 -0.000000315 0.000000157 0.000000079 16 6 -0.000000660 0.000000537 0.000000156 17 6 -0.000000632 0.000000792 0.000000299 18 6 -0.000000190 0.000000865 0.000000404 19 6 0.000000173 0.000000544 0.000000296 20 6 0.000000090 0.000000180 0.000000119 21 6 -0.000000010 -0.000000102 -0.000000103 22 6 -0.000000062 -0.000000084 -0.000000006 23 6 -0.000000228 -0.000000029 -0.000000082 24 6 0.000000245 -0.000000053 0.000000053 25 6 0.000000602 -0.000000004 0.000000134 26 6 0.000000521 -0.000000017 0.000000077 27 6 0.000000864 -0.000000008 0.000000199 28 6 0.000001343 0.000000074 0.000000336 29 6 0.000001467 0.000000104 0.000000340 30 6 0.000001099 0.000000035 0.000000249 31 6 0.000001726 0.000000094 0.000000410 32 1 -0.000000917 -0.000000450 -0.000000426 33 1 -0.000001390 -0.000000531 -0.000000584 34 1 -0.000001042 0.000000532 0.000000059 35 1 -0.000000138 0.000001094 0.000000562 36 1 0.000000368 -0.000000136 0.000000004 37 1 -0.000000416 -0.000000008 -0.000000125 38 1 0.000000141 -0.000000027 0.000000018 39 1 0.000000797 0.000000016 0.000000175 40 1 0.000001817 0.000000114 0.000000448 41 1 0.000001165 0.000000053 0.000000287 42 1 -0.000000015 -0.000000708 -0.000000376 43 1 -0.000000488 -0.000000819 -0.000000539 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002020 RMS 0.000000593 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 0.000000017 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= -1.46D-11 DEPred=-7.09D-12 R= 2.05D+00 Trust test= 2.05D+00 RLast= 1.20D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 0 0 0 0 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 0 0 0 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 0 0 1 1 0 -1 1 0 Eigenvalues --- 0.00082 0.00371 0.00552 0.00672 0.01097 Eigenvalues --- 0.01196 0.01463 0.01527 0.01619 0.01841 Eigenvalues --- 0.01848 0.01883 0.01974 0.02091 0.02121 Eigenvalues --- 0.02124 0.02131 0.02182 0.02188 0.02216 Eigenvalues --- 0.02228 0.02233 0.02254 0.02259 0.02281 Eigenvalues --- 0.02308 0.02373 0.02431 0.02508 0.02524 Eigenvalues --- 0.02589 0.03437 0.04321 0.05335 0.05453 Eigenvalues --- 0.05612 0.06249 0.06387 0.07234 0.07495 Eigenvalues --- 0.08115 0.08145 0.09309 0.12729 0.13096 Eigenvalues --- 0.15428 0.15737 0.15846 0.15914 0.15985 Eigenvalues --- 0.16001 0.16005 0.16010 0.16037 0.16126 Eigenvalues --- 0.16224 0.16604 0.19851 0.21674 0.22055 Eigenvalues --- 0.22870 0.23071 0.23316 0.23460 0.23660 Eigenvalues --- 0.23930 0.24317 0.24802 0.24915 0.24936 Eigenvalues --- 0.25169 0.25835 0.25881 0.26281 0.26647 Eigenvalues --- 0.27594 0.31337 0.32924 0.34232 0.34693 Eigenvalues --- 0.34925 0.35423 0.35518 0.35800 0.35862 Eigenvalues --- 0.35884 0.35947 0.35987 0.36071 0.36274 Eigenvalues --- 0.36452 0.36543 0.37120 0.38703 0.39789 Eigenvalues --- 0.40595 0.41176 0.41784 0.42313 0.43012 Eigenvalues --- 0.43802 0.44827 0.45070 0.46151 0.46341 Eigenvalues --- 0.46733 0.47256 0.47518 0.47653 0.49473 Eigenvalues --- 0.49908 0.51422 0.52340 0.52713 0.53644 Eigenvalues --- 0.53952 0.54471 0.54666 0.56087 0.57074 Eigenvalues --- 0.60956 0.67446 1.28699 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 88 87 86 85 84 83 82 81 80 79 RFO step: Lambda=-7.41662424D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.20651789D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004658 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34424 0.00000 0.00000 -0.00000 -0.00000 3.34424 R2 3.19374 -0.00000 0.00000 -0.00000 -0.00000 3.19374 R3 2.53761 0.00000 0.00000 0.00000 0.00000 2.53761 R4 2.57882 0.00000 0.00000 0.00000 0.00000 2.57882 R5 1.82276 -0.00000 0.00000 -0.00000 -0.00000 1.82276 R6 2.66387 0.00000 0.00000 0.00000 0.00000 2.66387 R7 2.56532 0.00000 0.00000 0.00000 0.00000 2.56532 R8 2.48643 0.00000 0.00000 0.00000 0.00000 2.48643 R9 2.55376 0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48837 -0.00000 0.00000 -0.00000 -0.00000 2.48837 R11 2.54294 0.00000 0.00000 -0.00000 -0.00000 2.54294 R12 2.71707 0.00000 0.00000 0.00000 0.00000 2.71707 R13 2.52435 -0.00000 0.00000 -0.00000 -0.00000 2.52435 R14 2.53347 -0.00000 0.00000 0.00000 0.00000 2.53347 R15 2.18966 0.00000 0.00000 0.00000 0.00000 2.18966 R16 2.03527 -0.00000 0.00000 -0.00000 -0.00000 2.03527 R17 2.03345 -0.00000 0.00000 -0.00000 -0.00000 2.03345 R18 2.91675 -0.00000 0.00000 -0.00000 -0.00000 2.91675 R19 2.04768 -0.00000 0.00000 -0.00000 -0.00000 2.04768 R20 2.05702 -0.00000 0.00000 -0.00000 -0.00000 2.05702 R21 2.95420 -0.00000 0.00000 -0.00000 -0.00000 2.95420 R22 2.77511 -0.00000 0.00000 0.00000 0.00000 2.77511 R23 2.63483 -0.00000 0.00000 -0.00000 -0.00000 2.63483 R24 2.62753 -0.00000 0.00000 0.00000 0.00000 2.62753 R25 2.61390 0.00000 0.00000 -0.00000 -0.00000 2.61390 R26 2.03921 -0.00000 0.00000 0.00000 0.00000 2.03921 R27 2.63618 0.00000 0.00000 0.00000 0.00000 2.63618 R28 2.59433 0.00000 0.00000 0.00000 0.00000 2.59433 R29 2.04946 -0.00000 0.00000 0.00000 0.00000 2.04946 R30 2.57046 0.00000 0.00000 0.00000 0.00000 2.57046 R31 2.61316 0.00000 0.00000 0.00000 0.00000 2.61316 R32 2.04186 0.00000 0.00000 0.00000 0.00000 2.04186 R33 2.63261 -0.00000 0.00000 0.00000 0.00000 2.63261 R34 2.03518 -0.00000 0.00000 -0.00000 -0.00000 2.03518 R35 2.77465 -0.00000 0.00000 0.00000 0.00000 2.77465 R36 2.64018 -0.00000 0.00000 0.00000 0.00000 2.64018 R37 2.64122 -0.00000 0.00000 0.00000 0.00000 2.64122 R38 2.61167 -0.00000 0.00000 -0.00000 -0.00000 2.61167 R39 2.04217 -0.00000 0.00000 -0.00000 -0.00000 2.04217 R40 2.64088 0.00000 0.00000 0.00000 0.00000 2.64088 R41 2.04100 -0.00000 0.00000 0.00000 0.00000 2.04100 R42 2.64127 0.00000 0.00000 -0.00000 -0.00000 2.64127 R43 2.69881 0.00000 0.00000 0.00000 0.00000 2.69881 R44 2.61109 0.00000 0.00000 -0.00000 -0.00000 2.61109 R45 2.04124 0.00000 0.00000 0.00000 0.00000 2.04124 R46 2.04053 -0.00000 0.00000 -0.00000 -0.00000 2.04053 A1 1.55286 -0.00000 0.00000 -0.00000 -0.00000 1.55286 A2 1.89948 0.00000 0.00000 0.00000 0.00000 1.89948 A3 1.78828 0.00000 0.00000 -0.00000 -0.00000 1.78828 A4 1.78391 0.00000 0.00000 0.00000 0.00000 1.78391 A5 1.91521 -0.00000 0.00000 0.00000 0.00000 1.91521 A6 2.10281 0.00000 0.00000 0.00000 0.00000 2.10281 A7 2.25650 0.00000 0.00000 0.00000 0.00000 2.25650 A8 1.95894 -0.00000 0.00000 0.00000 0.00000 1.95894 A9 2.01197 -0.00000 0.00000 -0.00000 -0.00000 2.01197 A10 2.15007 0.00000 0.00000 -0.00000 -0.00000 2.15007 A11 2.12112 -0.00000 0.00000 0.00000 0.00000 2.12112 A12 1.92524 0.00000 0.00000 -0.00000 -0.00000 1.92524 A13 2.21875 0.00000 0.00000 0.00000 0.00000 2.21875 A14 2.13919 -0.00000 0.00000 -0.00000 -0.00000 2.13919 A15 1.93450 0.00000 0.00000 0.00000 0.00000 1.93450 A16 1.87756 -0.00000 0.00000 -0.00000 -0.00000 1.87756 A17 1.91910 0.00000 0.00000 -0.00000 -0.00000 1.91910 A18 1.92570 -0.00000 0.00000 0.00000 0.00000 1.92570 A19 1.88581 -0.00000 0.00000 0.00000 0.00000 1.88581 A20 1.92151 -0.00000 0.00000 -0.00000 -0.00000 1.92151 A21 1.83263 0.00000 0.00000 -0.00000 -0.00000 1.83263 A22 1.94308 -0.00000 0.00000 -0.00000 -0.00000 1.94308 A23 1.95931 0.00000 0.00000 -0.00000 -0.00000 1.95931 A24 1.91532 0.00000 0.00000 0.00000 0.00000 1.91532 A25 1.97051 0.00000 0.00000 0.00000 0.00000 1.97051 A26 1.84495 -0.00000 0.00000 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0.00000 0.00000 -0.00000 -0.00000 2.01020 A46 1.96628 0.00000 0.00000 -0.00000 -0.00000 1.96628 A47 2.19193 -0.00000 0.00000 0.00000 0.00000 2.19193 A48 2.12377 -0.00000 0.00000 0.00000 0.00000 2.12377 A49 1.94757 0.00000 0.00000 0.00000 0.00000 1.94758 A50 2.10236 -0.00000 0.00000 -0.00000 -0.00000 2.10236 A51 2.23321 -0.00000 0.00000 0.00000 0.00000 2.23321 A52 1.99908 -0.00000 0.00000 -0.00000 -0.00000 1.99908 A53 2.09328 -0.00000 0.00000 -0.00000 -0.00000 2.09328 A54 2.19076 0.00000 0.00000 0.00000 0.00000 2.19076 A55 2.12246 0.00000 0.00000 0.00000 0.00000 2.12246 A56 2.08037 -0.00000 0.00000 -0.00000 -0.00000 2.08037 A57 2.08036 0.00000 0.00000 -0.00000 -0.00000 2.08036 A58 2.10554 0.00000 0.00000 0.00000 0.00000 2.10554 A59 2.10442 0.00000 0.00000 0.00000 0.00000 2.10442 A60 2.07321 -0.00000 0.00000 -0.00000 -0.00000 2.07321 A61 2.08986 -0.00000 0.00000 0.00000 0.00000 2.08986 A62 2.10170 0.00000 0.00000 -0.00000 -0.00000 2.10170 A63 2.09162 0.00000 0.00000 0.00000 0.00000 2.09162 A64 2.09527 -0.00000 0.00000 -0.00000 -0.00000 2.09527 A65 2.09238 0.00000 0.00000 0.00000 0.00000 2.09238 A66 2.09554 0.00000 0.00000 0.00000 0.00000 2.09554 A67 2.09022 -0.00000 0.00000 0.00000 0.00000 2.09022 A68 2.09117 0.00000 0.00000 0.00000 0.00000 2.09117 A69 2.10179 0.00000 0.00000 -0.00000 -0.00000 2.10179 A70 2.10512 0.00000 0.00000 0.00000 0.00000 2.10512 A71 2.07568 0.00000 0.00000 -0.00000 -0.00000 2.07568 A72 2.10239 -0.00000 0.00000 -0.00000 -0.00000 2.10239 A73 3.14039 0.00000 0.00000 0.00000 0.00000 3.14039 A74 3.14133 -0.00000 0.00000 0.00000 0.00000 3.14133 D1 -0.00331 0.00000 0.00000 0.00000 0.00000 -0.00331 D2 3.08612 0.00000 0.00000 0.00000 0.00000 3.08612 D3 -0.00231 -0.00000 0.00000 0.00000 0.00000 -0.00231 D4 3.13036 -0.00000 0.00000 0.00001 0.00001 3.13037 D5 -2.86312 -0.00000 0.00000 -0.00000 -0.00000 -2.86312 D6 -0.79163 0.00000 0.00000 -0.00000 -0.00000 -0.79163 D7 1.27285 -0.00000 0.00000 -0.00000 -0.00000 1.27285 D8 0.00409 -0.00000 0.00000 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1.03634 D45 0.08882 -0.00000 0.00000 -0.00000 -0.00000 0.08882 D46 -3.02962 -0.00000 0.00000 0.00000 0.00000 -3.02962 D47 -1.97870 -0.00000 0.00000 0.00000 0.00000 -1.97870 D48 1.18604 -0.00000 0.00000 0.00000 0.00000 1.18604 D49 2.21045 -0.00000 0.00000 -0.00000 -0.00000 2.21045 D50 -0.90800 -0.00000 0.00000 -0.00000 -0.00000 -0.90800 D51 -3.07612 -0.00000 0.00000 -0.00000 -0.00000 -3.07612 D52 -0.01163 -0.00000 0.00000 0.00000 0.00000 -0.01163 D53 -0.02989 -0.00000 0.00000 -0.00000 -0.00000 -0.02989 D54 3.03459 0.00000 0.00000 0.00000 0.00000 3.03459 D55 0.05172 0.00000 0.00000 0.00000 0.00000 0.05172 D56 3.13505 0.00000 0.00000 0.00000 0.00000 3.13505 D57 -2.99332 -0.00000 0.00000 0.00000 0.00000 -2.99332 D58 0.09000 0.00000 0.00000 0.00000 0.00000 0.09000 D59 3.13999 -0.00000 0.00000 -0.00000 -0.00000 3.13999 D60 -0.06866 -0.00000 0.00000 -0.00000 -0.00000 -0.06866 D61 0.07263 -0.00000 0.00000 -0.00000 -0.00000 0.07263 D62 -3.13603 -0.00000 0.00000 -0.00000 -0.00000 -3.13603 D63 -3.10264 0.00000 0.00000 0.00000 0.00000 -3.10264 D64 0.10828 0.00000 0.00000 0.00000 0.00000 0.10828 D65 0.10687 0.00000 0.00000 0.00000 0.00000 0.10687 D66 -2.96539 0.00000 0.00000 0.00000 0.00000 -2.96539 D67 -0.04617 -0.00000 0.00000 -0.00000 -0.00000 -0.04617 D68 3.02264 -0.00000 0.00000 -0.00000 -0.00000 3.02264 D69 3.03001 0.00000 0.00000 -0.00000 -0.00000 3.03001 D70 -0.05150 -0.00000 0.00000 -0.00000 -0.00000 -0.05150 D71 0.09394 -0.00000 0.00000 -0.00000 -0.00000 0.09394 D72 -3.10423 -0.00000 0.00000 0.00000 0.00000 -3.10423 D73 -3.07043 -0.00000 0.00000 -0.00000 -0.00000 -3.07043 D74 0.01459 -0.00000 0.00000 0.00000 0.00000 0.01459 D75 0.00763 0.00000 0.00000 -0.00000 -0.00000 0.00762 D76 3.13737 -0.00000 0.00000 0.00000 0.00000 3.13738 D77 -3.12421 -0.00000 0.00000 -0.00001 -0.00001 -3.12422 D78 0.00554 -0.00000 0.00000 -0.00001 -0.00001 0.00554 D79 -3.06103 -0.00000 0.00000 -0.00008 -0.00008 -3.06111 D80 0.08041 -0.00000 0.00000 -0.00008 -0.00008 0.08033 D81 0.09299 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-0.00000 -0.00000 0.00142 D100 -3.14100 0.00000 0.00000 -0.00000 -0.00000 -3.14100 D101 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D102 -0.00054 0.00000 0.00000 0.00000 0.00000 -0.00054 D103 0.00073 -0.00000 0.00000 -0.00000 -0.00000 0.00073 D104 3.14114 0.00000 0.00000 -0.00000 -0.00000 3.14114 D105 -3.14003 -0.00000 0.00000 -0.00000 -0.00000 -3.14003 D106 0.00038 0.00000 0.00000 -0.00000 -0.00000 0.00038 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=-1.131805D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230434 5.330084 7.763599 2 9 0 -0.203578 7.355411 1.467815 3 9 0 3.054917 10.102382 4.835538 4 8 0 2.795751 5.892483 5.092402 5 1 0 1.848592 5.713657 5.056492 6 7 0 4.825381 6.250019 1.486284 7 7 0 4.794774 8.246454 2.543002 8 7 0 4.713263 7.233251 3.433530 9 7 0 1.924306 7.702738 8.770838 10 7 0 -0.168174 9.200038 15.905341 11 6 0 4.864255 7.603946 1.395708 12 6 0 4.719676 6.055162 2.783239 13 6 0 4.478085 7.503278 4.826039 14 6 0 2.992692 7.285283 5.184378 15 6 0 2.086290 8.055936 4.170264 16 6 0 1.291249 7.347084 3.270549 17 6 0 0.557311 8.048019 2.330700 18 6 0 0.529589 9.442629 2.312418 19 6 0 1.357701 10.111246 3.179557 20 6 0 2.140988 9.441469 4.067295 21 6 0 2.641609 7.810413 6.510101 22 6 0 2.259320 7.094469 7.629693 23 6 0 1.765560 5.490817 9.380490 24 6 0 1.654983 6.829081 9.751421 25 6 0 1.266454 7.316553 11.080809 26 6 0 1.070419 6.442313 12.152833 27 6 0 0.701196 6.922702 13.394977 28 6 0 0.523253 8.296112 13.582259 29 6 0 0.719756 9.179051 12.516721 30 6 0 1.088550 8.688661 11.278707 31 6 0 0.141667 8.795879 14.864533 32 1 0 4.952236 8.129961 0.460008 33 1 0 4.647796 5.111003 3.294411 34 1 0 1.281018 6.268613 3.235136 35 1 0 -0.185335 9.941244 1.667078 36 1 0 2.660954 8.883478 6.635185 37 1 0 1.585647 4.618593 9.986068 38 1 0 1.211333 5.378258 12.027243 39 1 0 0.551733 6.243770 14.221546 40 1 0 0.581705 10.239939 12.665858 41 1 0 1.242926 9.360581 10.447646 42 1 0 4.763418 8.531832 5.012633 43 1 0 5.075302 6.832108 5.440656 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.047217 0.000000 3 F 5.659341 5.431870 0.000000 4 O 2.787682 4.926842 4.225684 0.000000 5 H 2.760681 4.448074 4.556857 0.964561 0.000000 6 N 6.854540 5.149045 5.403031 4.153471 4.679246 7 N 6.506588 5.189750 3.424514 4.004587 4.627384 8 N 5.341908 5.296630 3.598284 2.868165 3.626225 9 N 2.595714 7.614636 4.745857 4.191340 4.214088 10 N 9.328334 14.554933 11.564734 11.689500 11.572369 11 C 7.256549 5.074436 4.620424 4.568738 5.105757 12 C 5.614807 5.259223 4.833565 3.010015 3.677966 13 C 4.289985 5.763463 2.963248 2.344325 3.189057 14 C 3.325090 4.902438 2.839298 1.409658 1.948160 15 C 4.512550 3.610743 2.359825 2.456462 2.515585 16 C 5.013767 2.341886 3.626484 2.774625 2.483608 17 C 6.301024 1.342844 4.090558 4.157397 3.814000 18 C 7.037136 2.367988 3.630247 5.046518 4.814036 19 C 6.680915 3.600317 2.371265 4.850251 4.806522 20 C 5.529390 4.075037 1.364651 3.751648 3.867892 21 C 2.809333 5.807476 2.868468 2.389997 2.671748 22 C 1.769695 6.640987 4.181844 2.858387 2.949017 23 C 1.690052 8.364487 6.601936 4.428354 4.330532 24 C 2.555302 8.505845 6.069614 4.887230 4.829494 25 C 3.984871 9.724822 7.068441 6.342534 6.261034 26 C 4.674191 10.799372 8.418857 7.288948 7.175970 27 C 6.048753 11.969254 9.429441 8.624457 8.503448 28 C 6.750451 12.172632 9.283160 9.111495 9.006348 29 C 6.299909 11.236394 8.081218 8.380441 8.302905 30 C 4.993988 9.985026 6.883286 7.000251 6.938607 31 C 8.173001 13.478361 10.524957 10.534155 10.421677 32 H 8.281906 5.310181 5.160962 5.578156 6.049694 33 H 5.085792 5.648863 5.461337 2.696953 3.362093 34 H 4.721144 2.551193 4.517277 2.425969 1.986820 35 H 8.016627 2.593563 4.534792 6.083765 5.787701 36 H 3.753036 6.102643 2.208995 3.368145 3.633176 37 H 2.421020 9.124262 7.665420 5.199530 5.056583 38 H 4.384010 10.835711 8.799816 7.132098 7.007850 39 H 6.734830 12.824349 10.452367 9.407459 9.271520 40 H 7.131418 11.590226 8.212771 9.008863 8.943974 41 H 4.942083 9.313992 5.943848 6.566400 6.536928 42 H 4.922906 6.214560 2.327438 3.293059 4.054656 43 H 3.968049 6.627510 3.891377 2.490086 3.436593 6 7 8 9 10 6 N 0.000000 7 N 2.259058 0.000000 8 N 2.184281 1.351394 0.000000 9 N 7.974419 6.879038 6.040327 0.000000 10 N 15.541796 14.286087 13.536718 7.584294 0.000000 11 C 1.357510 1.316787 2.076760 7.940126 15.440282 12 C 1.315764 2.205701 1.345665 6.810283 14.351687 13 C 3.584025 2.421747 1.437812 4.703510 12.133328 14 C 4.255163 3.338894 2.455308 3.765424 11.340036 15 C 4.238832 3.165464 2.849661 4.616955 12.004317 16 C 4.108192 3.689564 3.427784 5.548012 12.853067 17 C 4.707682 4.247416 4.376302 6.592668 13.642740 18 C 5.415633 4.435742 4.862239 6.832544 13.612983 19 C 5.459034 3.961833 4.427996 6.114277 12.849288 20 C 4.904379 3.285439 3.448838 5.019308 12.063576 21 C 5.695825 4.534769 3.753685 2.374247 9.904366 22 C 6.711128 5.799140 4.863011 1.335828 8.877640 23 C 8.500434 7.970001 6.862314 2.299885 7.750570 24 C 8.871258 7.989276 7.030801 1.340654 6.842227 25 C 10.288750 9.284821 8.388582 2.432668 5.374178 26 C 11.309818 10.463011 9.482728 3.708866 4.818763 27 C 12.620553 11.673691 10.743534 4.846350 3.499142 28 C 13.000285 11.836957 11.030981 5.046267 2.586864 29 C 12.128723 10.814369 10.111310 4.202628 3.503085 30 C 10.761153 9.499694 8.763764 2.821336 4.821474 31 C 14.401255 13.182314 12.410041 6.442506 1.158718 32 H 2.145581 2.092183 3.114969 8.855551 16.307115 33 H 2.144345 3.227579 2.127810 6.642721 14.104940 34 H 3.952384 4.091135 3.570741 5.754522 13.085393 35 H 6.226163 5.333014 5.869399 7.741118 14.257553 36 H 6.175033 4.658857 4.145577 2.549081 9.697421 37 H 9.241416 8.880265 7.717135 3.332180 7.687868 38 H 11.177349 10.536528 9.463425 4.063952 5.616822 39 H 13.433206 12.585807 11.605115 5.807131 3.477492 40 H 12.605995 11.144332 10.552053 4.838507 3.483959 41 H 10.139802 8.737294 8.109660 2.454467 5.639452 42 H 4.200672 2.486263 2.045090 4.782474 11.975733 43 H 4.004790 3.236583 2.078591 4.666571 11.941975 11 12 13 14 15 11 C 0.000000 12 C 2.084437 0.000000 13 C 3.453467 2.515639 0.000000 14 C 4.237725 3.203302 1.543477 0.000000 15 C 3.952157 3.586315 2.540896 1.563297 0.000000 16 C 4.043189 3.696032 3.549629 2.561536 1.394291 17 C 4.429580 4.636978 4.679308 3.828358 2.392036 18 C 4.796920 5.408645 5.066556 4.355362 2.792460 19 C 4.665253 5.283159 4.387390 3.831263 2.395129 20 C 4.234389 4.445842 3.129584 2.573405 1.390431 21 C 5.580305 4.613976 2.510585 1.468524 2.417333 22 C 6.775532 5.533682 3.598683 2.560042 3.594720 23 C 8.821789 7.250449 5.670169 4.725814 5.816284 24 C 8.984307 7.651592 5.716977 4.780739 5.730664 25 C 10.335761 9.075546 7.033604 6.144004 6.998175 26 C 11.465528 10.062617 8.149831 7.277713 8.207143 27 C 12.719182 11.380237 9.382358 8.532078 9.396703 28 C 12.955131 11.800452 9.640574 8.811601 9.543921 29 C 11.972250 10.977191 8.722376 7.906697 8.531832 30 C 10.635141 9.606944 7.384511 6.537283 7.205955 31 C 14.322458 13.207096 11.011208 10.203708 10.894792 32 H 1.077018 3.123504 4.436190 5.183914 4.688830 33 H 3.141129 1.076057 2.845640 3.322474 4.000132 34 H 4.243371 3.474787 3.778439 2.786214 2.171969 35 H 5.570903 6.356618 6.137605 5.433727 3.870479 36 H 5.826135 5.203384 2.912031 2.183832 2.662875 37 H 9.667259 7.985401 6.581300 5.669854 6.774183 38 H 11.459802 9.910514 8.188084 7.323578 8.346714 39 H 13.599635 12.175476 10.260515 9.418782 10.327976 40 H 12.341190 11.502232 9.172450 8.397345 8.899931 41 H 9.906431 9.041943 6.746724 5.922038 6.466753 42 H 3.735410 3.332568 1.083584 2.172291 2.846590 43 H 4.123334 2.791412 1.088527 2.146697 3.470712 16 17 18 19 20 16 C 0.000000 17 C 1.383217 0.000000 18 C 2.426819 1.395005 0.000000 19 C 2.766457 2.370251 1.372861 0.000000 20 C 2.396520 2.732306 2.382478 1.360228 0.000000 21 C 3.540176 4.676340 4.974466 4.246738 2.979642 22 C 4.472484 5.646718 6.064589 5.451383 4.267680 23 C 6.403286 7.595965 8.191586 7.743790 6.631639 24 C 6.511707 7.599855 7.964667 7.351897 6.274556 25 C 7.810359 8.809219 9.052506 8.381434 7.380343 26 C 8.930977 9.965735 10.301853 9.698623 8.690051 27 C 10.150483 11.122287 11.366732 10.721596 9.768461 28 C 10.383730 11.254346 11.328013 10.592792 9.719231 29 C 9.443220 10.249910 10.209478 9.405243 8.572139 30 C 8.122284 8.986627 9.015278 8.227540 7.326582 31 C 11.740572 12.563003 12.574752 11.821490 10.999747 32 H 4.681332 4.777193 4.971351 4.923628 4.757698 33 H 4.033241 5.127072 6.056973 5.986680 5.063040 34 H 1.079101 2.123216 3.389754 3.843800 3.391025 35 H 3.388375 2.139210 1.084526 2.167361 3.379733 36 H 3.944284 4.863322 4.851977 3.891947 2.678764 37 H 7.254622 8.451220 9.125322 8.749275 7.655091 38 H 8.975653 10.078607 10.552806 10.035146 8.985250 39 H 11.031253 12.026952 12.331283 11.727425 10.763821 40 H 9.856160 10.565065 10.384226 9.518857 8.775204 41 H 7.454343 8.250921 8.166855 7.307653 6.443751 42 H 4.061335 5.011804 5.103530 4.177754 2.932276 43 H 4.392451 5.618052 6.104441 5.448474 4.159938 21 22 23 24 25 21 C 0.000000 22 C 1.382826 0.000000 23 C 3.793035 2.425034 0.000000 24 C 3.527406 2.222022 1.393115 0.000000 25 C 4.798575 3.597958 2.544308 1.468283 0.000000 26 C 6.015044 4.722032 3.012384 2.501617 1.397126 27 C 7.207964 5.974592 4.393094 3.767489 2.414540 28 C 7.398564 6.315925 5.202680 4.255387 2.787317 29 C 6.453384 5.531616 4.953052 3.747518 2.414461 30 C 5.091455 4.150596 3.779918 2.472142 1.397675 31 C 8.775955 7.728012 6.605695 5.683515 4.215462 32 H 6.484191 7.728417 9.833361 9.944573 11.271559 33 H 4.653199 5.332319 6.744768 7.321318 8.770742 34 H 3.867008 4.577253 6.213301 6.551026 7.915363 35 H 5.998911 7.045087 9.116415 8.856011 9.880032 36 H 1.080505 2.085884 4.455175 3.865676 4.915635 37 H 4.835816 3.483720 1.076972 2.223989 2.929049 38 H 6.196767 4.835504 2.706500 2.735156 2.157721 39 H 8.141765 6.862366 5.047390 4.641312 3.394985 40 H 6.931028 6.170197 5.894856 4.613006 3.395210 41 H 4.456859 3.756219 4.048092 2.657633 2.139977 42 H 2.695353 3.896860 6.108444 5.917586 7.108334 43 H 2.832605 3.576377 5.317494 5.502843 6.823000 26 27 28 29 30 26 C 0.000000 27 C 1.382035 0.000000 28 C 2.404001 1.397495 0.000000 29 C 2.783004 2.421319 1.397700 0.000000 30 C 2.410499 2.783389 2.404165 1.381727 0.000000 31 C 3.708797 2.445703 1.428147 2.448108 3.710288 32 H 12.435386 13.669025 13.850523 12.821030 11.501498 33 H 9.645810 10.994514 11.532415 10.818018 9.445467 34 H 8.921874 10.197371 10.571089 9.743381 8.401946 35 H 11.125219 12.142534 12.049071 10.913977 9.776255 36 H 6.239674 7.306167 7.292229 6.200652 4.906394 37 H 2.878591 4.208543 5.252182 5.286941 4.299242 38 H 1.080668 2.125146 3.377189 3.863581 3.396197 39 H 2.141969 1.080049 2.149792 3.398608 3.863415 40 H 3.863159 3.398522 2.149807 1.080178 2.141855 41 H 3.384333 3.863093 3.387746 2.141899 1.079801 42 H 8.305828 9.452757 9.564154 8.548767 7.265874 43 H 7.825877 9.078118 9.441936 8.634212 7.309160 31 32 33 34 35 31 C 0.000000 32 H 15.201164 0.000000 33 H 12.951882 4.152184 0.000000 34 H 11.955253 4.964252 3.560726 0.000000 35 H 13.251099 5.579641 7.024144 4.254083 0.000000 36 H 8.606780 6.629523 5.416630 4.505782 5.822570 37 H 6.582874 10.696236 7.375466 6.956325 10.033574 38 H 4.568866 12.464636 9.388454 8.837348 11.406338 39 H 2.663615 14.570590 11.724470 11.010617 13.108366 40 H 2.667043 13.135308 11.430796 10.256655 11.029539 41 H 4.586999 10.725032 8.990040 7.847421 8.914902 42 H 10.885322 4.574227 3.829846 4.517606 6.137535 43 H 10.816960 5.148439 2.784121 4.424752 7.181986 36 37 38 39 40 36 H 0.000000 37 H 5.529372 0.000000 38 H 6.592592 2.209886 0.000000 39 H 8.304804 4.652898 2.449317 0.000000 40 H 6.521678 6.307829 4.943704 4.288407 0.000000 41 H 4.095521 4.776711 4.284276 4.943135 2.476075 42 H 2.678933 7.081435 8.471545 10.381599 8.886855 43 H 3.385866 6.143135 7.773484 9.895092 9.165657 41 42 43 41 H 0.000000 42 H 6.528403 0.000000 43 H 6.793396 1.780319 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3366377 0.0584630 0.0557307 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.4822060944 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.4469601148 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-47478.chk" B after Tr= 0.000067 -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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 68. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3330 235. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 68. Iteration 1 A^-1*A deviation from orthogonality is 2.49D-15 for 2946 2910. Error on total polarization charges = 0.00602 SCF Done: E(RPW6B95D3) = -1756.79213802 A.U. after 6 cycles NFock= 6 Conv=0.15D-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 -0.000000558 -0.000000084 -0.000000187 2 9 -0.000000982 0.000001143 0.000000413 3 9 0.000000475 -0.000000099 0.000000040 4 8 -0.000000843 -0.000000038 -0.000000213 5 1 -0.000000887 0.000000234 -0.000000090 6 7 -0.000001323 -0.000000483 -0.000000496 7 7 -0.000000525 -0.000000526 -0.000000402 8 7 -0.000000689 -0.000000555 -0.000000410 9 7 0.000000346 -0.000000050 0.000000056 10 7 0.000002020 0.000000134 0.000000516 11 6 -0.000000936 -0.000000501 -0.000000457 12 6 -0.000001198 -0.000000548 -0.000000594 13 6 -0.000000385 -0.000000596 -0.000000415 14 6 -0.000000317 -0.000000249 -0.000000118 15 6 -0.000000374 0.000000299 -0.000000006 16 6 -0.000000722 0.000000502 0.000000144 17 6 -0.000000618 0.000000800 0.000000273 18 6 -0.000000174 0.000000835 0.000000397 19 6 0.000000170 0.000000494 0.000000303 20 6 0.000000077 0.000000171 0.000000105 21 6 0.000000007 -0.000000134 -0.000000044 22 6 -0.000000032 -0.000000053 -0.000000096 23 6 -0.000000280 -0.000000039 -0.000000005 24 6 0.000000227 -0.000000060 -0.000000027 25 6 0.000000630 -0.000000015 0.000000156 26 6 0.000000502 -0.000000004 0.000000147 27 6 0.000000898 0.000000049 0.000000200 28 6 0.000001331 0.000000094 0.000000376 29 6 0.000001427 0.000000040 0.000000365 30 6 0.000001074 0.000000081 0.000000278 31 6 0.000001747 0.000000064 0.000000325 32 1 -0.000000911 -0.000000444 -0.000000425 33 1 -0.000001398 -0.000000542 -0.000000587 34 1 -0.000001031 0.000000544 0.000000045 35 1 -0.000000128 0.000001099 0.000000561 36 1 0.000000387 -0.000000145 -0.000000002 37 1 -0.000000428 -0.000000017 -0.000000101 38 1 0.000000173 -0.000000042 0.000000009 39 1 0.000000809 0.000000024 0.000000170 40 1 0.000001807 0.000000099 0.000000440 41 1 0.000001147 0.000000046 0.000000267 42 1 -0.000000022 -0.000000709 -0.000000369 43 1 -0.000000493 -0.000000822 -0.000000542 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002020 RMS 0.000000593 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 0.000000019 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= 1.27D-11 DEPred=-1.13D-11 R=-1.13D+00 Trust test=-1.13D+00 RLast= 1.58D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 0 0 0 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 0 0 ITU= 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 0 0 1 1 0 -1 1 0 Eigenvalues --- 0.00086 0.00362 0.00557 0.00671 0.01089 Eigenvalues --- 0.01193 0.01460 0.01529 0.01619 0.01841 Eigenvalues --- 0.01853 0.01884 0.01973 0.02091 0.02121 Eigenvalues --- 0.02123 0.02142 0.02182 0.02188 0.02215 Eigenvalues --- 0.02228 0.02233 0.02254 0.02259 0.02284 Eigenvalues --- 0.02308 0.02372 0.02431 0.02508 0.02524 Eigenvalues --- 0.02591 0.03438 0.04320 0.05328 0.05454 Eigenvalues --- 0.05612 0.06237 0.06388 0.07209 0.07491 Eigenvalues --- 0.08112 0.08143 0.09307 0.12730 0.13096 Eigenvalues --- 0.15416 0.15731 0.15842 0.15915 0.15985 Eigenvalues --- 0.16001 0.16005 0.16010 0.16036 0.16125 Eigenvalues --- 0.16222 0.16608 0.19852 0.21627 0.22054 Eigenvalues --- 0.22868 0.23070 0.23320 0.23460 0.23663 Eigenvalues --- 0.23932 0.24327 0.24804 0.24913 0.24935 Eigenvalues --- 0.25171 0.25838 0.25885 0.26282 0.26670 Eigenvalues --- 0.27594 0.31327 0.32924 0.34262 0.34689 Eigenvalues --- 0.34927 0.35423 0.35517 0.35798 0.35861 Eigenvalues --- 0.35884 0.35945 0.35987 0.36071 0.36274 Eigenvalues --- 0.36452 0.36546 0.37129 0.38674 0.39800 Eigenvalues --- 0.40549 0.41197 0.41789 0.42313 0.43013 Eigenvalues --- 0.43807 0.44830 0.45068 0.46153 0.46341 Eigenvalues --- 0.46729 0.47255 0.47520 0.47661 0.49485 Eigenvalues --- 0.49906 0.51434 0.52338 0.52718 0.53597 Eigenvalues --- 0.53957 0.54474 0.54650 0.56091 0.57073 Eigenvalues --- 0.60950 0.67495 1.28699 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 89 88 87 86 85 84 83 82 81 80 RFO step: Lambda=-6.40509621D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.57505226D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003668 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34424 0.00000 0.00000 0.00000 0.00000 3.34424 R2 3.19374 0.00000 0.00000 0.00000 0.00000 3.19374 R3 2.53761 -0.00000 0.00000 -0.00000 -0.00000 2.53761 R4 2.57882 0.00000 0.00000 0.00000 0.00000 2.57882 R5 1.82276 -0.00000 0.00000 0.00000 0.00000 1.82276 R6 2.66387 -0.00000 0.00000 -0.00000 -0.00000 2.66387 R7 2.56532 -0.00000 0.00000 -0.00000 -0.00000 2.56532 R8 2.48643 -0.00000 0.00000 -0.00000 -0.00000 2.48643 R9 2.55376 0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48837 0.00000 0.00000 0.00000 0.00000 2.48837 R11 2.54294 0.00000 0.00000 0.00000 0.00000 2.54294 R12 2.71707 -0.00000 0.00000 -0.00000 -0.00000 2.71707 R13 2.52435 0.00000 0.00000 0.00000 0.00000 2.52435 R14 2.53347 0.00000 0.00000 -0.00000 -0.00000 2.53347 R15 2.18966 0.00000 0.00000 0.00000 0.00000 2.18966 R16 2.03527 -0.00000 0.00000 -0.00000 -0.00000 2.03527 R17 2.03345 -0.00000 0.00000 0.00000 0.00000 2.03345 R18 2.91675 -0.00000 0.00000 -0.00000 -0.00000 2.91675 R19 2.04768 -0.00000 0.00000 0.00000 0.00000 2.04768 R20 2.05702 -0.00000 0.00000 0.00000 0.00000 2.05702 R21 2.95420 0.00000 0.00000 0.00000 0.00000 2.95420 R22 2.77511 0.00000 0.00000 -0.00000 -0.00000 2.77511 R23 2.63483 0.00000 0.00000 0.00000 0.00000 2.63483 R24 2.62753 0.00000 0.00000 -0.00000 -0.00000 2.62753 R25 2.61390 -0.00000 0.00000 -0.00000 -0.00000 2.61390 R26 2.03921 -0.00000 0.00000 -0.00000 -0.00000 2.03921 R27 2.63618 -0.00000 0.00000 -0.00000 -0.00000 2.63618 R28 2.59433 -0.00000 0.00000 -0.00000 -0.00000 2.59433 R29 2.04946 -0.00000 0.00000 -0.00000 -0.00000 2.04946 R30 2.57046 -0.00000 0.00000 0.00000 0.00000 2.57046 R31 2.61316 0.00000 0.00000 -0.00000 -0.00000 2.61316 R32 2.04186 -0.00000 0.00000 -0.00000 -0.00000 2.04186 R33 2.63261 -0.00000 0.00000 -0.00000 -0.00000 2.63261 R34 2.03518 -0.00000 0.00000 0.00000 0.00000 2.03518 R35 2.77465 0.00000 0.00000 -0.00000 -0.00000 2.77465 R36 2.64018 0.00000 0.00000 -0.00000 -0.00000 2.64018 R37 2.64122 0.00000 0.00000 -0.00000 -0.00000 2.64122 R38 2.61167 -0.00000 0.00000 0.00000 0.00000 2.61167 R39 2.04217 -0.00000 0.00000 0.00000 0.00000 2.04217 R40 2.64088 -0.00000 0.00000 -0.00000 -0.00000 2.64088 R41 2.04100 -0.00000 0.00000 -0.00000 -0.00000 2.04100 R42 2.64127 -0.00000 0.00000 -0.00000 -0.00000 2.64127 R43 2.69881 -0.00000 0.00000 -0.00000 -0.00000 2.69881 R44 2.61109 -0.00000 0.00000 -0.00000 -0.00000 2.61109 R45 2.04124 -0.00000 0.00000 -0.00000 -0.00000 2.04124 R46 2.04053 0.00000 0.00000 0.00000 0.00000 2.04053 A1 1.55286 0.00000 0.00000 0.00000 0.00000 1.55286 A2 1.89948 -0.00000 0.00000 0.00000 0.00000 1.89948 A3 1.78828 0.00000 0.00000 0.00000 0.00000 1.78828 A4 1.78391 -0.00000 0.00000 -0.00000 -0.00000 1.78391 A5 1.91521 -0.00000 0.00000 -0.00000 -0.00000 1.91521 A6 2.10281 0.00000 0.00000 0.00000 0.00000 2.10281 A7 2.25650 -0.00000 0.00000 -0.00000 -0.00000 2.25650 A8 1.95894 0.00000 0.00000 -0.00000 -0.00000 1.95894 A9 2.01197 0.00000 0.00000 0.00000 0.00000 2.01197 A10 2.15007 0.00000 0.00000 0.00000 0.00000 2.15007 A11 2.12112 -0.00000 0.00000 -0.00000 -0.00000 2.12112 A12 1.92524 0.00000 0.00000 0.00000 0.00000 1.92524 A13 2.21875 -0.00000 0.00000 -0.00000 -0.00000 2.21875 A14 2.13919 -0.00000 0.00000 0.00000 0.00000 2.13919 A15 1.93450 -0.00000 0.00000 -0.00000 -0.00000 1.93450 A16 1.87756 0.00000 0.00000 0.00000 0.00000 1.87756 A17 1.91910 0.00000 0.00000 -0.00000 -0.00000 1.91910 A18 1.92570 0.00000 0.00000 -0.00000 -0.00000 1.92570 A19 1.88581 -0.00000 0.00000 -0.00000 -0.00000 1.88581 A20 1.92151 -0.00000 0.00000 0.00000 0.00000 1.92151 A21 1.83263 -0.00000 0.00000 0.00000 0.00000 1.83263 A22 1.94308 0.00000 0.00000 0.00000 0.00000 1.94308 A23 1.95931 0.00000 0.00000 0.00000 0.00000 1.95931 A24 1.91532 0.00000 0.00000 -0.00000 -0.00000 1.91532 A25 1.97051 0.00000 0.00000 0.00000 0.00000 1.97051 A26 1.84495 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2.04357 A45 2.01020 -0.00000 0.00000 0.00000 0.00000 2.01020 A46 1.96628 -0.00000 0.00000 0.00000 0.00000 1.96628 A47 2.19193 0.00000 0.00000 -0.00000 -0.00000 2.19193 A48 2.12377 0.00000 0.00000 -0.00000 -0.00000 2.12377 A49 1.94758 -0.00000 0.00000 -0.00000 -0.00000 1.94758 A50 2.10236 0.00000 0.00000 0.00000 0.00000 2.10236 A51 2.23321 0.00000 0.00000 -0.00000 -0.00000 2.23321 A52 1.99908 0.00000 0.00000 0.00000 0.00000 1.99908 A53 2.09328 0.00000 0.00000 0.00000 0.00000 2.09328 A54 2.19076 -0.00000 0.00000 -0.00000 -0.00000 2.19076 A55 2.12246 0.00000 0.00000 -0.00000 -0.00000 2.12246 A56 2.08037 0.00000 0.00000 0.00000 0.00000 2.08037 A57 2.08036 -0.00000 0.00000 0.00000 0.00000 2.08036 A58 2.10554 0.00000 0.00000 -0.00000 -0.00000 2.10554 A59 2.10442 -0.00000 0.00000 -0.00000 -0.00000 2.10442 A60 2.07321 0.00000 0.00000 0.00000 0.00000 2.07321 A61 2.08986 0.00000 0.00000 -0.00000 -0.00000 2.08986 A62 2.10170 -0.00000 0.00000 0.00000 0.00000 2.10170 A63 2.09162 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00822 D27 -3.08352 0.00000 0.00000 0.00000 0.00000 -3.08352 D28 -0.01022 -0.00000 0.00000 -0.00000 -0.00000 -0.01022 D29 -3.14069 -0.00000 0.00000 0.00000 0.00000 -3.14069 D30 1.21083 -0.00000 0.00000 -0.00000 -0.00000 1.21083 D31 -0.87924 -0.00000 0.00000 -0.00000 -0.00000 -0.87924 D32 -2.93236 -0.00000 0.00000 0.00000 0.00000 -2.93236 D33 -2.99446 0.00000 0.00000 -0.00000 -0.00000 -2.99446 D34 1.19865 -0.00000 0.00000 -0.00000 -0.00000 1.19865 D35 -0.85447 0.00000 0.00000 0.00000 0.00000 -0.85447 D36 -0.89297 0.00000 0.00000 -0.00000 -0.00000 -0.89297 D37 -2.98304 -0.00000 0.00000 -0.00000 -0.00000 -2.98304 D38 1.24702 0.00000 0.00000 0.00000 0.00000 1.24702 D39 -0.07081 0.00000 0.00000 0.00000 0.00000 -0.07081 D40 -3.11477 0.00000 0.00000 0.00000 0.00000 -3.11477 D41 1.95042 -0.00000 0.00000 0.00000 0.00000 1.95042 D42 -1.09354 -0.00000 0.00000 0.00000 0.00000 -1.09354 D43 -2.20289 0.00000 0.00000 0.00000 0.00000 -2.20289 D44 1.03634 0.00000 0.00000 0.00000 0.00000 1.03634 D45 0.08882 0.00000 0.00000 -0.00000 -0.00000 0.08882 D46 -3.02962 0.00000 0.00000 -0.00000 -0.00000 -3.02962 D47 -1.97870 0.00000 0.00000 -0.00000 -0.00000 -1.97871 D48 1.18604 0.00000 0.00000 -0.00000 -0.00000 1.18604 D49 2.21045 0.00000 0.00000 -0.00000 -0.00000 2.21045 D50 -0.90800 0.00000 0.00000 -0.00000 -0.00000 -0.90800 D51 -3.07612 0.00000 0.00000 0.00000 0.00000 -3.07612 D52 -0.01163 -0.00000 0.00000 -0.00000 -0.00000 -0.01163 D53 -0.02989 0.00000 0.00000 0.00000 0.00000 -0.02989 D54 3.03459 -0.00000 0.00000 -0.00000 -0.00000 3.03459 D55 0.05172 -0.00000 0.00000 -0.00000 -0.00000 0.05172 D56 3.13505 -0.00000 0.00000 -0.00000 -0.00000 3.13505 D57 -2.99332 -0.00000 0.00000 -0.00000 -0.00000 -2.99332 D58 0.09000 -0.00000 0.00000 -0.00000 -0.00000 0.09000 D59 3.13999 0.00000 0.00000 0.00000 0.00000 3.13999 D60 -0.06866 -0.00000 0.00000 -0.00000 -0.00000 -0.06866 D61 0.07263 0.00000 0.00000 0.00000 0.00000 0.07263 D62 -3.13603 0.00000 0.00000 0.00000 0.00000 -3.13603 D63 -3.10264 -0.00000 0.00000 -0.00000 -0.00000 -3.10264 D64 0.10828 -0.00000 0.00000 -0.00000 -0.00000 0.10828 D65 0.10687 -0.00000 0.00000 -0.00000 -0.00000 0.10687 D66 -2.96539 0.00000 0.00000 0.00000 0.00000 -2.96539 D67 -0.04617 0.00000 0.00000 0.00000 0.00000 -0.04617 D68 3.02264 -0.00000 0.00000 -0.00000 -0.00000 3.02264 D69 3.03001 -0.00000 0.00000 -0.00000 -0.00000 3.03001 D70 -0.05150 0.00000 0.00000 0.00000 0.00000 -0.05150 D71 0.09394 0.00000 0.00000 0.00000 0.00000 0.09394 D72 -3.10423 0.00000 0.00000 -0.00000 -0.00000 -3.10423 D73 -3.07043 0.00000 0.00000 0.00000 0.00000 -3.07043 D74 0.01459 0.00000 0.00000 -0.00000 -0.00000 0.01459 D75 0.00762 -0.00000 0.00000 0.00000 0.00000 0.00763 D76 3.13738 0.00000 0.00000 -0.00000 -0.00000 3.13737 D77 -3.12422 -0.00000 0.00000 0.00001 0.00001 -3.12421 D78 0.00554 0.00000 0.00000 0.00000 0.00000 0.00554 D79 -3.06111 0.00000 0.00000 0.00006 0.00006 -3.06105 D80 0.08033 0.00000 0.00000 0.00006 0.00006 0.08039 D81 0.09291 0.00000 0.00000 0.00006 0.00006 0.09298 D82 -3.04883 0.00000 0.00000 0.00006 0.00006 -3.04877 D83 -3.13844 -0.00000 0.00000 0.00000 0.00000 -3.13844 D84 0.01037 0.00000 0.00000 0.00001 0.00001 0.01037 D85 0.00330 -0.00000 0.00000 0.00000 0.00000 0.00331 D86 -3.13107 0.00000 0.00000 0.00001 0.00001 -3.13107 D87 3.13867 -0.00000 0.00000 -0.00000 -0.00000 3.13867 D88 -0.00176 0.00000 0.00000 -0.00000 -0.00000 -0.00176 D89 -0.00307 -0.00000 0.00000 -0.00000 -0.00000 -0.00307 D90 3.13969 0.00000 0.00000 -0.00000 -0.00000 3.13968 D91 -0.00119 0.00000 0.00000 -0.00000 -0.00000 -0.00119 D92 -3.14033 0.00000 0.00000 0.00000 0.00000 -3.14033 D93 3.13331 0.00000 0.00000 -0.00001 -0.00001 3.13330 D94 -0.00582 -0.00000 0.00000 -0.00000 -0.00000 -0.00583 D95 -0.00119 -0.00000 0.00000 -0.00000 -0.00000 -0.00119 D96 3.14154 -0.00000 0.00000 -0.00000 -0.00000 3.14154 D97 3.13796 -0.00000 0.00000 -0.00000 -0.00000 3.13796 D98 -0.00250 -0.00000 0.00000 -0.00000 -0.00000 -0.00250 D99 0.00142 -0.00000 0.00000 0.00000 0.00000 0.00142 D100 -3.14100 -0.00000 0.00000 0.00000 0.00000 -3.14100 D101 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D102 -0.00054 -0.00000 0.00000 -0.00000 -0.00000 -0.00054 D103 0.00073 0.00000 0.00000 0.00000 0.00000 0.00073 D104 3.14114 -0.00000 0.00000 0.00000 0.00000 3.14114 D105 -3.14003 0.00000 0.00000 0.00000 0.00000 -3.14003 D106 0.00038 -0.00000 0.00000 0.00000 0.00000 0.00038 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=-7.458284D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230414 5.330083 7.763596 2 9 0 -0.203580 7.355441 1.467816 3 9 0 3.054941 10.102379 4.835542 4 8 0 2.795740 5.892481 5.092400 5 1 0 1.848579 5.713664 5.056488 6 7 0 4.825372 6.250007 1.486282 7 7 0 4.794781 8.246440 2.543003 8 7 0 4.713262 7.233237 3.433530 9 7 0 1.924307 7.702738 8.770838 10 7 0 -0.168175 9.200034 15.905342 11 6 0 4.864257 7.603934 1.395708 12 6 0 4.719666 6.055148 2.783237 13 6 0 4.478086 7.503264 4.826039 14 6 0 2.992692 7.285279 5.184378 15 6 0 2.086296 8.055942 4.170265 16 6 0 1.291248 7.347099 3.270550 17 6 0 0.557316 8.048041 2.330702 18 6 0 0.529607 9.442651 2.312421 19 6 0 1.357725 10.111260 3.179560 20 6 0 2.141006 9.441475 4.067298 21 6 0 2.641613 7.810410 6.510102 22 6 0 2.259316 7.094468 7.629692 23 6 0 1.765542 5.490817 9.380486 24 6 0 1.654978 6.829082 9.751419 25 6 0 1.266451 7.316553 11.080808 26 6 0 1.070482 6.442319 12.152849 27 6 0 0.701259 6.922707 13.394992 28 6 0 0.523252 8.296111 13.582259 29 6 0 0.719691 9.179044 12.516705 30 6 0 1.088485 8.688656 11.278690 31 6 0 0.141666 8.795877 14.864534 32 1 0 4.952242 8.129950 0.460009 33 1 0 4.647778 5.110990 3.294407 34 1 0 1.281008 6.268627 3.235135 35 1 0 -0.185313 9.941273 1.667082 36 1 0 2.660969 8.883475 6.635187 37 1 0 1.585616 4.618595 9.986063 38 1 0 1.211451 5.378270 12.027271 39 1 0 0.551847 6.243779 14.221575 40 1 0 0.581590 10.239928 12.665830 41 1 0 1.242813 9.360572 10.447617 42 1 0 4.763427 8.531814 5.012635 43 1 0 5.075298 6.832088 5.440655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.047215 0.000000 3 F 5.659343 5.431870 0.000000 4 O 2.787682 4.926842 4.225684 0.000000 5 H 2.760682 4.448073 4.556858 0.964561 0.000000 6 N 6.854541 5.149047 5.403030 4.153470 4.679245 7 N 6.506589 5.189752 3.424512 4.004587 4.627383 8 N 5.341909 5.296631 3.598283 2.868164 3.626225 9 N 2.595714 7.614634 4.745858 4.191340 4.214089 10 N 9.328333 14.554928 11.564739 11.689501 11.572369 11 C 7.256550 5.074438 4.620423 4.568737 5.105756 12 C 5.614808 5.259224 4.833564 3.010015 3.677965 13 C 4.289986 5.763464 2.963247 2.344325 3.189057 14 C 3.325090 4.902439 2.839298 1.409658 1.948159 15 C 4.512549 3.610743 2.359825 2.456462 2.515585 16 C 5.013766 2.341886 3.626484 2.774625 2.483607 17 C 6.301023 1.342844 4.090558 4.157397 3.813999 18 C 7.037135 2.367988 3.630247 5.046518 4.814036 19 C 6.680915 3.600317 2.371265 4.850251 4.806521 20 C 5.529390 4.075037 1.364651 3.751648 3.867892 21 C 2.809333 5.807475 2.868469 2.389997 2.671749 22 C 1.769695 6.640985 4.181845 2.858387 2.949018 23 C 1.690052 8.364485 6.601938 4.428355 4.330533 24 C 2.555302 8.505844 6.069615 4.887231 4.829495 25 C 3.984870 9.724820 7.068443 6.342534 6.261035 26 C 4.674190 10.799396 8.418854 7.288949 7.175981 27 C 6.048752 11.969274 9.429440 8.624457 8.503457 28 C 6.750450 12.172628 9.283164 9.111496 9.006348 29 C 6.299908 11.236366 8.081226 8.380441 8.302897 30 C 4.993987 9.984996 6.883294 7.000250 6.938597 31 C 8.172999 13.478357 10.524961 10.534155 10.421677 32 H 8.281907 5.310182 5.160961 5.578155 6.049693 33 H 5.085794 5.648864 5.461336 2.696952 3.362092 34 H 4.721143 2.551192 4.517277 2.425969 1.986818 35 H 8.016626 2.593563 4.534792 6.083765 5.787700 36 H 3.753036 6.102643 2.208996 3.368145 3.633177 37 H 2.421021 9.124258 7.665422 5.199532 5.056584 38 H 4.384009 10.835755 8.799809 7.132098 7.007869 39 H 6.734829 12.824384 10.452363 9.407460 9.271535 40 H 7.131417 11.590180 8.212783 9.008862 8.943960 41 H 4.942082 9.313938 5.943861 6.566399 6.536908 42 H 4.922908 6.214560 2.327437 3.293059 4.054656 43 H 3.968052 6.627511 3.891377 2.490086 3.436593 6 7 8 9 10 6 N 0.000000 7 N 2.259058 0.000000 8 N 2.184281 1.351394 0.000000 9 N 7.974419 6.879038 6.040328 0.000000 10 N 15.541797 14.286090 13.536721 7.584295 0.000000 11 C 1.357510 1.316787 2.076760 7.940126 15.440284 12 C 1.315764 2.205701 1.345666 6.810283 14.351688 13 C 3.584025 2.421747 1.437812 4.703511 12.133331 14 C 4.255163 3.338894 2.455308 3.765424 11.340038 15 C 4.238832 3.165464 2.849662 4.616954 12.004317 16 C 4.108193 3.689564 3.427785 5.548010 12.853065 17 C 4.707682 4.247416 4.376303 6.592667 13.642738 18 C 5.415633 4.435742 4.862239 6.832543 13.612982 19 C 5.459033 3.961832 4.427996 6.114277 12.849289 20 C 4.904379 3.285438 3.448837 5.019308 12.063577 21 C 5.695825 4.534769 3.753685 2.374247 9.904368 22 C 6.711128 5.799140 4.863012 1.335828 8.877641 23 C 8.500435 7.970002 6.862315 2.299885 7.750568 24 C 8.871258 7.989276 7.030801 1.340654 6.842227 25 C 10.288750 9.284822 8.388582 2.432668 5.374177 26 C 11.309811 10.463001 9.482717 3.708864 4.818763 27 C 12.620547 11.673682 10.743525 4.846349 3.499141 28 C 13.000286 11.836959 11.030983 5.046268 2.586864 29 C 12.128731 10.814381 10.111323 4.202630 3.503085 30 C 10.761161 9.499706 8.763777 2.821339 4.821474 31 C 14.401256 13.182317 12.410044 6.442507 1.158718 32 H 2.145581 2.092183 3.114969 8.855551 16.307117 33 H 2.144345 3.227579 2.127810 6.642721 14.104941 34 H 3.952385 4.091136 3.570742 5.754521 13.085390 35 H 6.226163 5.333014 5.869399 7.741117 14.257552 36 H 6.175032 4.658856 4.145576 2.549081 9.697424 37 H 9.241418 8.880268 7.717138 3.332180 7.687863 38 H 11.177334 10.536507 9.463401 4.063948 5.616822 39 H 13.433195 12.585793 11.605099 5.807129 3.477492 40 H 12.606008 11.144353 10.552074 4.838511 3.483958 41 H 10.139816 8.737316 8.109685 2.454473 5.639452 42 H 4.200672 2.486263 2.045090 4.782474 11.975737 43 H 4.004790 3.236583 2.078591 4.666572 11.941979 11 12 13 14 15 11 C 0.000000 12 C 2.084437 0.000000 13 C 3.453467 2.515639 0.000000 14 C 4.237725 3.203301 1.543477 0.000000 15 C 3.952156 3.586316 2.540896 1.563297 0.000000 16 C 4.043190 3.696033 3.549630 2.561537 1.394291 17 C 4.429580 4.636978 4.679309 3.828358 2.392036 18 C 4.796919 5.408645 5.066556 4.355362 2.792459 19 C 4.665252 5.283159 4.387390 3.831263 2.395129 20 C 4.234388 4.445842 3.129584 2.573405 1.390431 21 C 5.580305 4.613976 2.510585 1.468524 2.417333 22 C 6.775532 5.533682 3.598684 2.560042 3.594719 23 C 8.821790 7.250450 5.670170 4.725814 5.816284 24 C 8.984307 7.651592 5.716978 4.780739 5.730664 25 C 10.335761 9.075546 7.033605 6.144004 6.998175 26 C 11.465520 10.062608 8.149816 7.277710 8.207149 27 C 12.719176 11.380229 9.382347 8.532076 9.396709 28 C 12.955133 11.800453 9.640576 8.811602 9.543921 29 C 11.972259 10.977201 8.722392 7.906700 8.531825 30 C 10.635150 9.606955 7.384528 6.537287 7.205947 31 C 14.322460 13.207098 11.011211 10.203709 10.894792 32 H 1.077018 3.123504 4.436190 5.183914 4.688829 33 H 3.141129 1.076057 2.845640 3.322474 4.000132 34 H 4.243372 3.474788 3.778440 2.786214 2.171969 35 H 5.570903 6.356618 6.137605 5.433727 3.870479 36 H 5.826135 5.203383 2.912030 2.183831 2.662875 37 H 9.667261 7.985404 6.581303 5.669855 6.774183 38 H 11.459786 9.910495 8.188055 7.323571 8.346725 39 H 13.599624 12.175463 10.260495 9.418778 10.327987 40 H 12.341205 11.502248 9.172477 8.397351 8.899919 41 H 9.906447 9.041962 6.746757 5.922045 6.466736 42 H 3.735410 3.332568 1.083584 2.172291 2.846590 43 H 4.123334 2.791412 1.088527 2.146697 3.470712 16 17 18 19 20 16 C 0.000000 17 C 1.383217 0.000000 18 C 2.426819 1.395005 0.000000 19 C 2.766457 2.370251 1.372861 0.000000 20 C 2.396520 2.732306 2.382478 1.360228 0.000000 21 C 3.540176 4.676339 4.974466 4.246738 2.979643 22 C 4.472483 5.646716 6.064588 5.451383 4.267680 23 C 6.403285 7.595964 8.191586 7.743790 6.631639 24 C 6.511706 7.599854 7.964666 7.351897 6.274556 25 C 7.810358 8.809218 9.052505 8.381434 7.380343 26 C 8.930991 9.965754 10.301871 9.698636 8.690057 27 C 10.150494 11.122303 11.366749 10.721608 9.768467 28 C 10.383728 11.254343 11.328012 10.592793 9.719232 29 C 9.443204 10.249888 10.209458 9.405232 8.572135 30 C 8.122266 8.986603 9.015256 8.227527 7.326576 31 C 11.740569 12.563000 12.574751 11.821491 10.999748 32 H 4.681332 4.777193 4.971350 4.923627 4.757697 33 H 4.033242 5.127073 6.056973 5.986680 5.063039 34 H 1.079101 2.123215 3.389754 3.843800 3.391025 35 H 3.388375 2.139210 1.084526 2.167361 3.379733 36 H 3.944284 4.863322 4.851978 3.891948 2.678765 37 H 7.254620 8.451217 9.125320 8.749274 7.655091 38 H 8.975679 10.078642 10.552839 10.035167 8.985259 39 H 11.031273 12.026981 12.331311 11.727444 10.763830 40 H 9.856134 10.565029 10.384192 9.518837 8.775196 41 H 7.454309 8.250877 8.166812 7.307625 6.443739 42 H 4.061335 5.011804 5.103530 4.177753 2.932276 43 H 4.392451 5.618053 6.104441 5.448474 4.159938 21 22 23 24 25 21 C 0.000000 22 C 1.382826 0.000000 23 C 3.793036 2.425034 0.000000 24 C 3.527406 2.222022 1.393115 0.000000 25 C 4.798575 3.597958 2.544307 1.468283 0.000000 26 C 6.015041 4.722030 3.012384 2.501616 1.397126 27 C 7.207961 5.974590 4.393093 3.767488 2.414540 28 C 7.398565 6.315926 5.202678 4.255386 2.787317 29 C 6.453389 5.531618 4.953049 3.747518 2.414461 30 C 5.091460 4.150599 3.779915 2.472142 1.397675 31 C 8.775957 7.728012 6.605692 5.683514 4.215462 32 H 6.484191 7.728417 9.833361 9.944572 11.271559 33 H 4.653199 5.332320 6.744769 7.321318 8.770743 34 H 3.867008 4.577251 6.213300 6.551024 7.915361 35 H 5.998911 7.045086 9.116414 8.856010 9.880031 36 H 1.080505 2.085884 4.455175 3.865676 4.915635 37 H 4.835817 3.483720 1.076972 2.223988 2.929047 38 H 6.196759 4.835499 2.706502 2.735155 2.157721 39 H 8.141761 6.862364 5.047390 4.641311 3.394985 40 H 6.931035 6.170200 5.894852 4.613006 3.395210 41 H 4.456868 3.756223 4.048089 2.657633 2.139977 42 H 2.695352 3.896861 6.108445 5.917586 7.108335 43 H 2.832605 3.576378 5.317496 5.502843 6.823001 26 27 28 29 30 26 C 0.000000 27 C 1.382035 0.000000 28 C 2.404001 1.397495 0.000000 29 C 2.783004 2.421319 1.397700 0.000000 30 C 2.410499 2.783389 2.404165 1.381727 0.000000 31 C 3.708796 2.445702 1.428146 2.448107 3.710288 32 H 12.435379 13.669019 13.850524 12.821038 11.501506 33 H 9.645801 10.994506 11.532416 10.818028 9.445477 34 H 8.921889 10.197383 10.571086 9.743364 8.401927 35 H 11.125242 12.142555 12.049070 10.913952 9.776228 36 H 6.239670 7.306165 7.292232 6.200659 4.906402 37 H 2.878592 4.208541 5.252178 5.286935 4.299235 38 H 1.080668 2.125146 3.377189 3.863582 3.396197 39 H 2.141969 1.080049 2.149792 3.398608 3.863415 40 H 3.863159 3.398522 2.149807 1.080178 2.141855 41 H 3.384334 3.863093 3.387746 2.141900 1.079801 42 H 8.305810 9.452743 9.564157 8.548788 7.265896 43 H 7.825855 9.078100 9.441939 8.634234 7.309185 31 32 33 34 35 31 C 0.000000 32 H 15.201166 0.000000 33 H 12.951883 4.152184 0.000000 34 H 11.955250 4.964253 3.560727 0.000000 35 H 13.251098 5.579641 7.024144 4.254083 0.000000 36 H 8.606783 6.629522 5.416629 4.505782 5.822570 37 H 6.582868 10.696238 7.375470 6.956322 10.033571 38 H 4.568867 12.464622 9.388434 8.837376 11.406378 39 H 2.663615 14.570581 11.724456 11.010638 13.108401 40 H 2.667043 13.135322 11.430812 10.256628 11.029497 41 H 4.586999 10.725046 8.990059 7.847387 8.914851 42 H 10.885326 4.574227 3.829846 4.517606 6.137535 43 H 10.816963 5.148439 2.784121 4.424753 7.181986 36 37 38 39 40 36 H 0.000000 37 H 5.529373 0.000000 38 H 6.592582 2.209894 0.000000 39 H 8.304798 4.652898 2.449318 0.000000 40 H 6.521690 6.307821 4.943704 4.288407 0.000000 41 H 4.095536 4.776704 4.284276 4.943136 2.476075 42 H 2.678931 7.081438 8.471510 10.381574 8.886890 43 H 3.385865 6.143140 7.773442 9.895063 9.165694 41 42 43 41 H 0.000000 42 H 6.528445 0.000000 43 H 6.793442 1.780319 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3366378 0.0584630 0.0557306 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.4821980960 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.4469521167 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-47478.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= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2751. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3431 1155. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2461. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3167 986. Error on total polarization charges = 0.00602 SCF Done: E(RPW6B95D3) = -1756.79213802 A.U. after 5 cycles NFock= 5 Conv=0.40D-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 -0.000000584 -0.000000089 -0.000000140 2 9 -0.000000980 0.000001115 0.000000377 3 9 0.000000432 -0.000000170 0.000000015 4 8 -0.000000891 -0.000000128 -0.000000209 5 1 -0.000000872 0.000000228 -0.000000073 6 7 -0.000001364 -0.000000482 -0.000000539 7 7 -0.000000542 -0.000000535 -0.000000409 8 7 -0.000000712 -0.000000590 -0.000000462 9 7 0.000000340 -0.000000050 0.000000038 10 7 0.000002020 0.000000138 0.000000523 11 6 -0.000000889 -0.000000462 -0.000000462 12 6 -0.000001161 -0.000000540 -0.000000526 13 6 -0.000000385 -0.000000590 -0.000000387 14 6 -0.000000366 -0.000000103 -0.000000183 15 6 -0.000000287 0.000000176 0.000000088 16 6 -0.000000682 0.000000533 0.000000116 17 6 -0.000000654 0.000000776 0.000000291 18 6 -0.000000197 0.000000839 0.000000395 19 6 0.000000200 0.000000555 0.000000330 20 6 0.000000130 0.000000225 0.000000141 21 6 -0.000000012 -0.000000113 -0.000000078 22 6 -0.000000053 -0.000000084 -0.000000020 23 6 -0.000000224 -0.000000015 -0.000000106 24 6 0.000000243 -0.000000059 0.000000058 25 6 0.000000609 0.000000001 0.000000113 26 6 0.000000518 -0.000000024 0.000000098 27 6 0.000000862 0.000000040 0.000000212 28 6 0.000001342 0.000000074 0.000000339 29 6 0.000001456 0.000000079 0.000000370 30 6 0.000001090 0.000000053 0.000000266 31 6 0.000001739 0.000000076 0.000000360 32 1 -0.000000915 -0.000000448 -0.000000431 33 1 -0.000001393 -0.000000532 -0.000000583 34 1 -0.000001042 0.000000522 0.000000063 35 1 -0.000000144 0.000001103 0.000000550 36 1 0.000000364 -0.000000130 0.000000003 37 1 -0.000000417 -0.000000012 -0.000000122 38 1 0.000000145 -0.000000034 0.000000013 39 1 0.000000802 0.000000016 0.000000165 40 1 0.000001818 0.000000103 0.000000439 41 1 0.000001164 0.000000053 0.000000281 42 1 -0.000000016 -0.000000697 -0.000000375 43 1 -0.000000490 -0.000000819 -0.000000538 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002020 RMS 0.000000593 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 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= -1.73D-11 DEPred=-7.46D-12 R= 2.32D+00 Trust test= 2.32D+00 RLast= 1.27D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 0 ITU= 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 0 0 1 1 0 -1 1 0 Eigenvalues --- 0.00081 0.00371 0.00553 0.00672 0.01096 Eigenvalues --- 0.01195 0.01462 0.01527 0.01619 0.01841 Eigenvalues --- 0.01849 0.01884 0.01973 0.02091 0.02121 Eigenvalues --- 0.02124 0.02133 0.02182 0.02188 0.02215 Eigenvalues --- 0.02228 0.02233 0.02254 0.02259 0.02282 Eigenvalues --- 0.02308 0.02373 0.02431 0.02508 0.02524 Eigenvalues --- 0.02589 0.03436 0.04322 0.05336 0.05454 Eigenvalues --- 0.05613 0.06252 0.06391 0.07229 0.07494 Eigenvalues --- 0.08114 0.08144 0.09309 0.12730 0.13095 Eigenvalues --- 0.15424 0.15736 0.15844 0.15915 0.15985 Eigenvalues --- 0.16001 0.16006 0.16010 0.16036 0.16126 Eigenvalues --- 0.16222 0.16607 0.19853 0.21670 0.22054 Eigenvalues --- 0.22871 0.23071 0.23319 0.23460 0.23660 Eigenvalues --- 0.23931 0.24322 0.24802 0.24915 0.24935 Eigenvalues --- 0.25171 0.25839 0.25885 0.26283 0.26665 Eigenvalues --- 0.27595 0.31348 0.32930 0.34238 0.34684 Eigenvalues --- 0.34925 0.35423 0.35518 0.35800 0.35862 Eigenvalues --- 0.35885 0.35947 0.35987 0.36070 0.36274 Eigenvalues --- 0.36452 0.36545 0.37109 0.38697 0.39767 Eigenvalues --- 0.40586 0.41205 0.41792 0.42315 0.43013 Eigenvalues --- 0.43810 0.44844 0.45070 0.46154 0.46328 Eigenvalues --- 0.46718 0.47256 0.47522 0.47668 0.49479 Eigenvalues --- 0.49906 0.51424 0.52338 0.52710 0.53643 Eigenvalues --- 0.53950 0.54471 0.54664 0.56085 0.57075 Eigenvalues --- 0.60951 0.67443 1.28705 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 90 89 88 87 86 85 84 83 82 81 RFO step: Lambda=-3.87225699D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.14243823D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003413 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34424 -0.00000 0.00000 -0.00000 -0.00000 3.34424 R2 3.19374 -0.00000 0.00000 -0.00000 -0.00000 3.19374 R3 2.53761 0.00000 0.00000 0.00000 0.00000 2.53761 R4 2.57882 -0.00000 0.00000 -0.00000 -0.00000 2.57882 R5 1.82276 -0.00000 0.00000 -0.00000 -0.00000 1.82276 R6 2.66387 0.00000 0.00000 0.00000 0.00000 2.66387 R7 2.56532 0.00000 0.00000 0.00000 0.00000 2.56532 R8 2.48643 0.00000 0.00000 0.00000 0.00000 2.48643 R9 2.55376 0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48837 -0.00000 0.00000 -0.00000 -0.00000 2.48837 R11 2.54294 -0.00000 0.00000 -0.00000 -0.00000 2.54294 R12 2.71707 0.00000 0.00000 0.00000 0.00000 2.71707 R13 2.52435 -0.00000 0.00000 -0.00000 -0.00000 2.52435 R14 2.53347 -0.00000 0.00000 0.00000 0.00000 2.53347 R15 2.18966 0.00000 0.00000 0.00000 0.00000 2.18966 R16 2.03527 -0.00000 0.00000 0.00000 0.00000 2.03527 R17 2.03345 -0.00000 0.00000 -0.00000 -0.00000 2.03345 R18 2.91675 -0.00000 0.00000 0.00000 0.00000 2.91675 R19 2.04768 0.00000 0.00000 -0.00000 -0.00000 2.04768 R20 2.05702 -0.00000 0.00000 -0.00000 -0.00000 2.05702 R21 2.95420 -0.00000 0.00000 -0.00000 -0.00000 2.95420 R22 2.77511 -0.00000 0.00000 0.00000 0.00000 2.77511 R23 2.63483 0.00000 0.00000 0.00000 0.00000 2.63483 R24 2.62753 0.00000 0.00000 0.00000 0.00000 2.62753 R25 2.61390 0.00000 0.00000 0.00000 0.00000 2.61390 R26 2.03921 0.00000 0.00000 0.00000 0.00000 2.03921 R27 2.63618 0.00000 0.00000 0.00000 0.00000 2.63618 R28 2.59433 0.00000 0.00000 0.00000 0.00000 2.59433 R29 2.04946 0.00000 0.00000 0.00000 0.00000 2.04946 R30 2.57046 0.00000 0.00000 -0.00000 -0.00000 2.57046 R31 2.61316 -0.00000 0.00000 0.00000 0.00000 2.61316 R32 2.04186 0.00000 0.00000 0.00000 0.00000 2.04186 R33 2.63261 -0.00000 0.00000 0.00000 0.00000 2.63261 R34 2.03518 -0.00000 0.00000 -0.00000 -0.00000 2.03518 R35 2.77465 -0.00000 0.00000 0.00000 0.00000 2.77465 R36 2.64018 -0.00000 0.00000 0.00000 0.00000 2.64018 R37 2.64122 0.00000 0.00000 0.00000 0.00000 2.64122 R38 2.61167 -0.00000 0.00000 -0.00000 -0.00000 2.61167 R39 2.04217 -0.00000 0.00000 -0.00000 -0.00000 2.04217 R40 2.64088 -0.00000 0.00000 -0.00000 -0.00000 2.64088 R41 2.04100 -0.00000 0.00000 -0.00000 -0.00000 2.04100 R42 2.64127 -0.00000 0.00000 -0.00000 -0.00000 2.64127 R43 2.69881 -0.00000 0.00000 -0.00000 -0.00000 2.69881 R44 2.61109 -0.00000 0.00000 -0.00000 -0.00000 2.61109 R45 2.04124 -0.00000 0.00000 -0.00000 -0.00000 2.04124 R46 2.04053 -0.00000 0.00000 -0.00000 -0.00000 2.04053 A1 1.55286 -0.00000 0.00000 -0.00000 -0.00000 1.55286 A2 1.89948 0.00000 0.00000 -0.00000 -0.00000 1.89948 A3 1.78828 0.00000 0.00000 -0.00000 -0.00000 1.78828 A4 1.78391 0.00000 0.00000 -0.00000 -0.00000 1.78391 A5 1.91521 0.00000 0.00000 0.00000 0.00000 1.91521 A6 2.10281 -0.00000 0.00000 -0.00000 -0.00000 2.10281 A7 2.25650 0.00000 0.00000 0.00000 0.00000 2.25650 A8 1.95894 -0.00000 0.00000 0.00000 0.00000 1.95894 A9 2.01197 -0.00000 0.00000 -0.00000 -0.00000 2.01197 A10 2.15007 0.00000 0.00000 -0.00000 -0.00000 2.15007 A11 2.12112 0.00000 0.00000 0.00000 0.00000 2.12112 A12 1.92524 -0.00000 0.00000 -0.00000 -0.00000 1.92524 A13 2.21875 0.00000 0.00000 0.00000 0.00000 2.21875 A14 2.13919 -0.00000 0.00000 -0.00000 -0.00000 2.13919 A15 1.93450 0.00000 0.00000 0.00000 0.00000 1.93450 A16 1.87756 -0.00000 0.00000 -0.00000 -0.00000 1.87756 A17 1.91910 0.00000 0.00000 0.00000 0.00000 1.91910 A18 1.92570 -0.00000 0.00000 0.00000 0.00000 1.92570 A19 1.88581 -0.00000 0.00000 0.00000 0.00000 1.88581 A20 1.92151 -0.00000 0.00000 -0.00000 -0.00000 1.92151 A21 1.83263 0.00000 0.00000 -0.00000 -0.00000 1.83263 A22 1.94308 0.00000 0.00000 0.00000 0.00000 1.94308 A23 1.95931 -0.00000 0.00000 -0.00000 -0.00000 1.95931 A24 1.91532 0.00000 0.00000 0.00000 0.00000 1.91532 A25 1.97051 0.00000 0.00000 -0.00000 -0.00000 1.97051 A26 1.84494 -0.00000 0.00000 0.00000 0.00000 1.84494 A27 2.09276 0.00000 0.00000 0.00000 0.00000 2.09276 A28 2.11351 -0.00000 0.00000 -0.00000 -0.00000 2.11351 A29 2.07288 0.00000 0.00000 -0.00000 -0.00000 2.07288 A30 2.07531 0.00000 0.00000 0.00000 0.00000 2.07531 A31 2.13493 -0.00000 0.00000 -0.00000 -0.00000 2.13493 A32 2.07045 -0.00000 0.00000 0.00000 0.00000 2.07045 A33 2.06678 -0.00000 0.00000 -0.00000 -0.00000 2.06678 A34 2.08972 0.00000 0.00000 0.00000 0.00000 2.08972 A35 2.12474 -0.00000 0.00000 -0.00000 -0.00000 2.12474 A36 2.05626 0.00000 0.00000 0.00000 0.00000 2.05626 A37 2.07205 -0.00000 0.00000 -0.00000 -0.00000 2.07205 A38 2.15264 -0.00000 0.00000 0.00000 0.00000 2.15264 A39 2.11738 -0.00000 0.00000 -0.00000 -0.00000 2.11738 A40 2.05698 -0.00000 0.00000 -0.00000 -0.00000 2.05698 A41 2.11133 0.00000 0.00000 -0.00000 -0.00000 2.11133 A42 2.11337 0.00000 0.00000 0.00000 0.00000 2.11337 A43 2.22921 -0.00000 0.00000 -0.00000 -0.00000 2.22921 A44 2.04357 0.00000 0.00000 0.00000 0.00000 2.04357 A45 2.01020 0.00000 0.00000 -0.00000 -0.00000 2.01020 A46 1.96628 0.00000 0.00000 -0.00000 -0.00000 1.96628 A47 2.19193 -0.00000 0.00000 -0.00000 -0.00000 2.19193 A48 2.12377 0.00000 0.00000 0.00000 0.00000 2.12377 A49 1.94758 0.00000 0.00000 0.00000 0.00000 1.94758 A50 2.10236 -0.00000 0.00000 -0.00000 -0.00000 2.10236 A51 2.23321 -0.00000 0.00000 0.00000 0.00000 2.23321 A52 1.99908 -0.00000 0.00000 -0.00000 -0.00000 1.99908 A53 2.09328 -0.00000 0.00000 -0.00000 -0.00000 2.09328 A54 2.19076 0.00000 0.00000 0.00000 0.00000 2.19076 A55 2.12246 -0.00000 0.00000 0.00000 0.00000 2.12246 A56 2.08037 0.00000 0.00000 -0.00000 -0.00000 2.08037 A57 2.08036 -0.00000 0.00000 -0.00000 -0.00000 2.08036 A58 2.10554 -0.00000 0.00000 0.00000 0.00000 2.10554 A59 2.10442 0.00000 0.00000 0.00000 0.00000 2.10442 A60 2.07321 -0.00000 0.00000 -0.00000 -0.00000 2.07321 A61 2.08986 0.00000 0.00000 0.00000 0.00000 2.08986 A62 2.10170 -0.00000 0.00000 -0.00000 -0.00000 2.10170 A63 2.09162 0.00000 0.00000 0.00000 0.00000 2.09162 A64 2.09527 0.00000 0.00000 -0.00000 -0.00000 2.09527 A65 2.09238 -0.00000 0.00000 0.00000 0.00000 2.09238 A66 2.09554 -0.00000 0.00000 0.00000 0.00000 2.09554 A67 2.09022 -0.00000 0.00000 0.00000 0.00000 2.09022 A68 2.09117 0.00000 0.00000 0.00000 0.00000 2.09117 A69 2.10179 -0.00000 0.00000 -0.00000 -0.00000 2.10179 A70 2.10512 0.00000 0.00000 0.00000 0.00000 2.10512 A71 2.07568 0.00000 0.00000 -0.00000 -0.00000 2.07568 A72 2.10239 -0.00000 0.00000 -0.00000 -0.00000 2.10239 A73 3.14039 0.00000 0.00000 0.00000 0.00000 3.14039 A74 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D1 -0.00331 0.00000 0.00000 0.00000 0.00000 -0.00331 D2 3.08612 0.00000 0.00000 0.00000 0.00000 3.08612 D3 -0.00231 -0.00000 0.00000 0.00000 0.00000 -0.00231 D4 3.13036 -0.00000 0.00000 0.00001 0.00001 3.13036 D5 -2.86312 0.00000 0.00000 -0.00000 -0.00000 -2.86312 D6 -0.79163 0.00000 0.00000 -0.00000 -0.00000 -0.79163 D7 1.27285 -0.00000 0.00000 -0.00000 -0.00000 1.27285 D8 0.00409 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-3.13603 D63 -3.10264 0.00000 0.00000 0.00000 0.00000 -3.10264 D64 0.10828 0.00000 0.00000 0.00000 0.00000 0.10828 D65 0.10687 0.00000 0.00000 0.00000 0.00000 0.10687 D66 -2.96539 -0.00000 0.00000 -0.00000 -0.00000 -2.96539 D67 -0.04617 -0.00000 0.00000 -0.00000 -0.00000 -0.04617 D68 3.02264 -0.00000 0.00000 0.00000 0.00000 3.02264 D69 3.03001 0.00000 0.00000 0.00000 0.00000 3.03001 D70 -0.05150 -0.00000 0.00000 -0.00000 -0.00000 -0.05150 D71 0.09394 -0.00000 0.00000 -0.00000 -0.00000 0.09394 D72 -3.10423 -0.00000 0.00000 0.00000 0.00000 -3.10423 D73 -3.07043 -0.00000 0.00000 -0.00000 -0.00000 -3.07043 D74 0.01459 -0.00000 0.00000 0.00000 0.00000 0.01459 D75 0.00763 0.00000 0.00000 -0.00000 -0.00000 0.00762 D76 3.13737 0.00000 0.00000 0.00000 0.00000 3.13738 D77 -3.12421 -0.00000 0.00000 -0.00001 -0.00001 -3.12422 D78 0.00554 -0.00000 0.00000 -0.00000 -0.00000 0.00554 D79 -3.06105 -0.00000 0.00000 -0.00006 -0.00006 -3.06110 D80 0.08039 -0.00000 0.00000 -0.00006 -0.00006 0.08034 D81 0.09298 -0.00000 0.00000 -0.00006 -0.00006 0.09292 D82 -3.04877 -0.00000 0.00000 -0.00006 -0.00006 -3.04883 D83 -3.13844 0.00000 0.00000 -0.00000 -0.00000 -3.13844 D84 0.01037 -0.00000 0.00000 -0.00001 -0.00001 0.01037 D85 0.00331 0.00000 0.00000 -0.00000 -0.00000 0.00330 D86 -3.13107 -0.00000 0.00000 -0.00001 -0.00001 -3.13107 D87 3.13867 0.00000 0.00000 0.00000 0.00000 3.13867 D88 -0.00176 -0.00000 0.00000 0.00000 0.00000 -0.00176 D89 -0.00307 0.00000 0.00000 0.00000 0.00000 -0.00307 D90 3.13968 -0.00000 0.00000 0.00000 0.00000 3.13969 D91 -0.00119 -0.00000 0.00000 0.00000 0.00000 -0.00119 D92 -3.14033 -0.00000 0.00000 -0.00000 -0.00000 -3.14033 D93 3.13330 0.00000 0.00000 0.00001 0.00001 3.13331 D94 -0.00583 0.00000 0.00000 0.00000 0.00000 -0.00582 D95 -0.00119 0.00000 0.00000 0.00000 0.00000 -0.00119 D96 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 D97 3.13796 0.00000 0.00000 0.00000 0.00000 3.13796 D98 -0.00250 0.00000 0.00000 0.00000 0.00000 -0.00250 D99 0.00142 0.00000 0.00000 -0.00000 -0.00000 0.00142 D100 -3.14100 0.00000 0.00000 -0.00000 -0.00000 -3.14100 D101 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D102 -0.00054 0.00000 0.00000 0.00000 0.00000 -0.00054 D103 0.00073 -0.00000 0.00000 -0.00000 -0.00000 0.00073 D104 3.14114 0.00000 0.00000 -0.00000 -0.00000 3.14114 D105 -3.14003 -0.00000 0.00000 -0.00000 -0.00000 -3.14003 D106 0.00038 0.00000 0.00000 -0.00000 -0.00000 0.00038 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=-6.083398D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230432 5.330084 7.763599 2 9 0 -0.203579 7.355413 1.467815 3 9 0 3.054919 10.102382 4.835538 4 8 0 2.795750 5.892482 5.092402 5 1 0 1.848591 5.713658 5.056492 6 7 0 4.825381 6.250018 1.486284 7 7 0 4.794774 8.246453 2.543002 8 7 0 4.713263 7.233250 3.433530 9 7 0 1.924306 7.702738 8.770838 10 7 0 -0.168174 9.200037 15.905341 11 6 0 4.864255 7.603945 1.395708 12 6 0 4.719676 6.055161 2.783238 13 6 0 4.478085 7.503277 4.826039 14 6 0 2.992692 7.285282 5.184378 15 6 0 2.086291 8.055936 4.170264 16 6 0 1.291248 7.347085 3.270549 17 6 0 0.557311 8.048021 2.330700 18 6 0 0.529590 9.442631 2.312418 19 6 0 1.357703 10.111247 3.179557 20 6 0 2.140989 9.441470 4.067295 21 6 0 2.641610 7.810413 6.510101 22 6 0 2.259320 7.094469 7.629693 23 6 0 1.765558 5.490817 9.380489 24 6 0 1.654983 6.829081 9.751421 25 6 0 1.266453 7.316553 11.080809 26 6 0 1.070424 6.442314 12.152834 27 6 0 0.701201 6.922703 13.394978 28 6 0 0.523253 8.296112 13.582259 29 6 0 0.719752 9.179050 12.516720 30 6 0 1.088545 8.688661 11.278705 31 6 0 0.141667 8.795879 14.864533 32 1 0 4.952236 8.129961 0.460008 33 1 0 4.647795 5.111003 3.294410 34 1 0 1.281017 6.268614 3.235137 35 1 0 -0.185334 9.941246 1.667079 36 1 0 2.660956 8.883478 6.635185 37 1 0 1.585645 4.618593 9.986068 38 1 0 1.211341 5.378259 12.027245 39 1 0 0.551740 6.243771 14.221548 40 1 0 0.581697 10.239938 12.665856 41 1 0 1.242918 9.360581 10.447644 42 1 0 4.763418 8.531830 5.012633 43 1 0 5.075302 6.832107 5.440656 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.047217 0.000000 3 F 5.659342 5.431870 0.000000 4 O 2.787682 4.926842 4.225684 0.000000 5 H 2.760681 4.448074 4.556857 0.964561 0.000000 6 N 6.854540 5.149046 5.403031 4.153471 4.679246 7 N 6.506589 5.189751 3.424513 4.004587 4.627384 8 N 5.341908 5.296630 3.598284 2.868165 3.626225 9 N 2.595714 7.614635 4.745857 4.191340 4.214088 10 N 9.328334 14.554932 11.564735 11.689500 11.572369 11 C 7.256549 5.074437 4.620424 4.568738 5.105757 12 C 5.614807 5.259224 4.833565 3.010015 3.677966 13 C 4.289985 5.763463 2.963248 2.344325 3.189057 14 C 3.325090 4.902438 2.839298 1.409658 1.948159 15 C 4.512550 3.610743 2.359825 2.456462 2.515585 16 C 5.013767 2.341886 3.626484 2.774625 2.483608 17 C 6.301024 1.342844 4.090558 4.157397 3.814000 18 C 7.037136 2.367988 3.630247 5.046518 4.814036 19 C 6.680915 3.600317 2.371265 4.850251 4.806521 20 C 5.529390 4.075037 1.364651 3.751648 3.867892 21 C 2.809333 5.807476 2.868468 2.389997 2.671749 22 C 1.769695 6.640986 4.181844 2.858387 2.949017 23 C 1.690052 8.364486 6.601937 4.428354 4.330532 24 C 2.555302 8.505845 6.069614 4.887230 4.829494 25 C 3.984871 9.724821 7.068441 6.342534 6.261035 26 C 4.674191 10.799373 8.418856 7.288948 7.175971 27 C 6.048753 11.969255 9.429441 8.624457 8.503449 28 C 6.750451 12.172631 9.283160 9.111495 9.006348 29 C 6.299909 11.236391 8.081219 8.380441 8.302905 30 C 4.993988 9.985024 6.883287 7.000251 6.938606 31 C 8.173001 13.478360 10.524957 10.534155 10.421677 32 H 8.281906 5.310182 5.160962 5.578155 6.049694 33 H 5.085793 5.648863 5.461337 2.696953 3.362092 34 H 4.721144 2.551192 4.517277 2.425969 1.986819 35 H 8.016627 2.593563 4.534792 6.083765 5.787700 36 H 3.753036 6.102643 2.208995 3.368145 3.633176 37 H 2.421020 9.124261 7.665420 5.199530 5.056583 38 H 4.384010 10.835713 8.799816 7.132098 7.007851 39 H 6.734830 12.824350 10.452367 9.407459 9.271521 40 H 7.131418 11.590222 8.212772 9.008863 8.943973 41 H 4.942083 9.313988 5.943849 6.566400 6.536927 42 H 4.922907 6.214560 2.327437 3.293059 4.054656 43 H 3.968050 6.627510 3.891377 2.490086 3.436593 6 7 8 9 10 6 N 0.000000 7 N 2.259058 0.000000 8 N 2.184281 1.351394 0.000000 9 N 7.974419 6.879038 6.040327 0.000000 10 N 15.541796 14.286087 13.536718 7.584294 0.000000 11 C 1.357510 1.316787 2.076760 7.940126 15.440282 12 C 1.315764 2.205701 1.345665 6.810283 14.351687 13 C 3.584025 2.421747 1.437812 4.703511 12.133328 14 C 4.255163 3.338894 2.455308 3.765424 11.340036 15 C 4.238832 3.165464 2.849661 4.616955 12.004317 16 C 4.108193 3.689564 3.427784 5.548011 12.853066 17 C 4.707682 4.247416 4.376302 6.592668 13.642740 18 C 5.415634 4.435742 4.862239 6.832543 13.612982 19 C 5.459034 3.961833 4.427996 6.114277 12.849288 20 C 4.904379 3.285439 3.448838 5.019308 12.063576 21 C 5.695825 4.534769 3.753685 2.374247 9.904366 22 C 6.711128 5.799140 4.863011 1.335828 8.877640 23 C 8.500434 7.970001 6.862314 2.299885 7.750570 24 C 8.871258 7.989276 7.030801 1.340654 6.842227 25 C 10.288750 9.284822 8.388582 2.432668 5.374177 26 C 11.309818 10.463010 9.482728 3.708865 4.818763 27 C 12.620553 11.673690 10.743534 4.846350 3.499141 28 C 13.000285 11.836957 11.030982 5.046267 2.586864 29 C 12.128724 10.814370 10.111311 4.202628 3.503085 30 C 10.761154 9.499695 8.763765 2.821336 4.821474 31 C 14.401255 13.182314 12.410041 6.442506 1.158718 32 H 2.145581 2.092183 3.114969 8.855551 16.307115 33 H 2.144345 3.227579 2.127810 6.642721 14.104940 34 H 3.952385 4.091135 3.570741 5.754522 13.085392 35 H 6.226163 5.333014 5.869399 7.741117 14.257553 36 H 6.175032 4.658856 4.145577 2.549081 9.697422 37 H 9.241416 8.880266 7.717135 3.332180 7.687868 38 H 11.177348 10.536527 9.463423 4.063952 5.616822 39 H 13.433205 12.585806 11.605114 5.807130 3.477492 40 H 12.605996 11.144334 10.552054 4.838507 3.483958 41 H 10.139803 8.737295 8.109662 2.454467 5.639452 42 H 4.200672 2.486263 2.045090 4.782474 11.975733 43 H 4.004790 3.236583 2.078591 4.666571 11.941975 11 12 13 14 15 11 C 0.000000 12 C 2.084437 0.000000 13 C 3.453467 2.515639 0.000000 14 C 4.237725 3.203302 1.543477 0.000000 15 C 3.952157 3.586315 2.540896 1.563297 0.000000 16 C 4.043190 3.696032 3.549630 2.561536 1.394291 17 C 4.429580 4.636978 4.679309 3.828358 2.392036 18 C 4.796920 5.408645 5.066556 4.355362 2.792459 19 C 4.665253 5.283159 4.387390 3.831263 2.395129 20 C 4.234389 4.445842 3.129584 2.573405 1.390431 21 C 5.580305 4.613976 2.510585 1.468524 2.417333 22 C 6.775532 5.533682 3.598683 2.560042 3.594720 23 C 8.821790 7.250449 5.670169 4.725814 5.816284 24 C 8.984308 7.651592 5.716978 4.780739 5.730664 25 C 10.335761 9.075546 7.033604 6.144004 6.998175 26 C 11.465527 10.062617 8.149830 7.277713 8.207143 27 C 12.719182 11.380236 9.382358 8.532078 9.396703 28 C 12.955131 11.800452 9.640574 8.811601 9.543921 29 C 11.972250 10.977192 8.722377 7.906697 8.531831 30 C 10.635142 9.606945 7.384512 6.537284 7.205954 31 C 14.322458 13.207096 11.011208 10.203708 10.894791 32 H 1.077018 3.123504 4.436190 5.183914 4.688830 33 H 3.141129 1.076057 2.845640 3.322474 4.000132 34 H 4.243372 3.474788 3.778440 2.786214 2.171969 35 H 5.570903 6.356618 6.137605 5.433727 3.870479 36 H 5.826135 5.203383 2.912030 2.183832 2.662875 37 H 9.667259 7.985401 6.581300 5.669854 6.774183 38 H 11.459801 9.910513 8.188082 7.323577 8.346714 39 H 13.599634 12.175475 10.260513 9.418782 10.327977 40 H 12.341191 11.502233 9.172452 8.397345 8.899930 41 H 9.906432 9.041944 6.746727 5.922039 6.466751 42 H 3.735410 3.332568 1.083584 2.172291 2.846590 43 H 4.123334 2.791412 1.088527 2.146697 3.470712 16 17 18 19 20 16 C 0.000000 17 C 1.383217 0.000000 18 C 2.426819 1.395005 0.000000 19 C 2.766458 2.370251 1.372861 0.000000 20 C 2.396520 2.732306 2.382478 1.360228 0.000000 21 C 3.540176 4.676340 4.974466 4.246738 2.979642 22 C 4.472484 5.646717 6.064589 5.451383 4.267680 23 C 6.403286 7.595964 8.191586 7.743790 6.631639 24 C 6.511707 7.599854 7.964666 7.351896 6.274556 25 C 7.810359 8.809218 9.052505 8.381433 7.380343 26 C 8.930978 9.965736 10.301854 9.698624 8.690051 27 C 10.150483 11.122287 11.366733 10.721596 9.768461 28 C 10.383729 11.254345 11.328012 10.592792 9.719231 29 C 9.443219 10.249908 10.209477 9.405243 8.572138 30 C 8.122283 8.986625 9.015276 8.227539 7.326581 31 C 11.740571 12.563002 12.574751 11.821489 10.999747 32 H 4.681332 4.777193 4.971351 4.923628 4.757698 33 H 4.033242 5.127072 6.056973 5.986681 5.063040 34 H 1.079101 2.123216 3.389754 3.843800 3.391025 35 H 3.388375 2.139210 1.084526 2.167361 3.379733 36 H 3.944284 4.863322 4.851977 3.891947 2.678764 37 H 7.254622 8.451219 9.125322 8.749275 7.655091 38 H 8.975655 10.078609 10.552808 10.035147 8.985250 39 H 11.031254 12.026954 12.331284 11.727426 10.763821 40 H 9.856158 10.565062 10.384223 9.518856 8.775203 41 H 7.454340 8.250918 8.166852 7.307651 6.443751 42 H 4.061335 5.011804 5.103530 4.177754 2.932276 43 H 4.392451 5.618052 6.104441 5.448474 4.159938 21 22 23 24 25 21 C 0.000000 22 C 1.382826 0.000000 23 C 3.793035 2.425034 0.000000 24 C 3.527406 2.222022 1.393115 0.000000 25 C 4.798575 3.597958 2.544308 1.468283 0.000000 26 C 6.015044 4.722032 3.012384 2.501617 1.397126 27 C 7.207963 5.974591 4.393094 3.767489 2.414540 28 C 7.398564 6.315925 5.202680 4.255386 2.787317 29 C 6.453385 5.531616 4.953052 3.747518 2.414461 30 C 5.091455 4.150596 3.779918 2.472142 1.397675 31 C 8.775955 7.728011 6.605694 5.683515 4.215462 32 H 6.484191 7.728417 9.833361 9.944573 11.271559 33 H 4.653199 5.332319 6.744769 7.321318 8.770742 34 H 3.867008 4.577252 6.213301 6.551025 7.915362 35 H 5.998911 7.045086 9.116414 8.856011 9.880031 36 H 1.080505 2.085884 4.455175 3.865677 4.915635 37 H 4.835816 3.483720 1.076972 2.223989 2.929049 38 H 6.196766 4.835504 2.706500 2.735156 2.157721 39 H 8.141765 6.862366 5.047390 4.641312 3.394985 40 H 6.931028 6.170197 5.894855 4.613006 3.395210 41 H 4.456860 3.756219 4.048092 2.657633 2.139977 42 H 2.695353 3.896860 6.108445 5.917587 7.108334 43 H 2.832605 3.576377 5.317495 5.502843 6.823001 26 27 28 29 30 26 C 0.000000 27 C 1.382035 0.000000 28 C 2.404001 1.397495 0.000000 29 C 2.783004 2.421319 1.397700 0.000000 30 C 2.410499 2.783389 2.404165 1.381727 0.000000 31 C 3.708796 2.445702 1.428146 2.448107 3.710288 32 H 12.435386 13.669024 13.850523 12.821031 11.501499 33 H 9.645810 10.994513 11.532415 10.818019 9.445468 34 H 8.921875 10.197372 10.571088 9.743380 8.401945 35 H 11.125220 12.142535 12.049070 10.913975 9.776252 36 H 6.239674 7.306167 7.292230 6.200653 4.906395 37 H 2.878591 4.208542 5.252182 5.286941 4.299241 38 H 1.080668 2.125146 3.377188 3.863581 3.396197 39 H 2.141969 1.080049 2.149792 3.398608 3.863415 40 H 3.863159 3.398522 2.149807 1.080178 2.141855 41 H 3.384333 3.863093 3.387746 2.141899 1.079801 42 H 8.305827 9.452756 9.564154 8.548769 7.265876 43 H 7.825875 9.078117 9.441936 8.634214 7.309162 31 32 33 34 35 31 C 0.000000 32 H 15.201164 0.000000 33 H 12.951882 4.152184 0.000000 34 H 11.955252 4.964252 3.560726 0.000000 35 H 13.251098 5.579642 7.024144 4.254083 0.000000 36 H 8.606780 6.629522 5.416630 4.505782 5.822570 37 H 6.582873 10.696236 7.375467 6.956324 10.033573 38 H 4.568866 12.464635 9.388452 8.837350 11.406340 39 H 2.663615 14.570589 11.724469 11.010618 13.108368 40 H 2.667043 13.135309 11.430797 10.256653 11.029536 41 H 4.586999 10.725033 8.990042 7.847418 8.914898 42 H 10.885322 4.574227 3.829846 4.517606 6.137535 43 H 10.816960 5.148439 2.784121 4.424753 7.181986 36 37 38 39 40 36 H 0.000000 37 H 5.529372 0.000000 38 H 6.592591 2.209886 0.000000 39 H 8.304803 4.652897 2.449317 0.000000 40 H 6.521679 6.307829 4.943703 4.288407 0.000000 41 H 4.095522 4.776711 4.284276 4.943135 2.476075 42 H 2.678932 7.081435 8.471543 10.381597 8.886858 43 H 3.385866 6.143136 7.773482 9.895091 9.165660 41 42 43 41 H 0.000000 42 H 6.528406 0.000000 43 H 6.793399 1.780319 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3366377 0.0584630 0.0557307 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.4822135606 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.4469675811 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-47478.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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 631. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2133 444. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 96. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 1759 1274. Error on total polarization charges = 0.00602 SCF Done: E(RPW6B95D3) = -1756.79213802 A.U. after 5 cycles NFock= 5 Conv=0.60D-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 -0.000000560 -0.000000078 -0.000000199 2 9 -0.000000987 0.000001138 0.000000401 3 9 0.000000422 -0.000000147 -0.000000006 4 8 -0.000000839 -0.000000044 -0.000000219 5 1 -0.000000894 0.000000235 -0.000000085 6 7 -0.000001330 -0.000000476 -0.000000516 7 7 -0.000000519 -0.000000536 -0.000000395 8 7 -0.000000695 -0.000000569 -0.000000418 9 7 0.000000349 -0.000000064 0.000000056 10 7 0.000002022 0.000000129 0.000000502 11 6 -0.000000934 -0.000000497 -0.000000465 12 6 -0.000001192 -0.000000531 -0.000000563 13 6 -0.000000366 -0.000000599 -0.000000417 14 6 -0.000000340 -0.000000247 -0.000000105 15 6 -0.000000366 0.000000327 -0.000000001 16 6 -0.000000716 0.000000499 0.000000137 17 6 -0.000000625 0.000000767 0.000000275 18 6 -0.000000172 0.000000842 0.000000396 19 6 0.000000204 0.000000495 0.000000342 20 6 0.000000121 0.000000214 0.000000136 21 6 0.000000002 -0.000000120 -0.000000041 22 6 -0.000000027 -0.000000062 -0.000000094 23 6 -0.000000275 -0.000000035 -0.000000027 24 6 0.000000225 -0.000000023 0.000000010 25 6 0.000000629 0.000000001 0.000000139 26 6 0.000000516 0.000000001 0.000000128 27 6 0.000000905 0.000000016 0.000000197 28 6 0.000001344 0.000000080 0.000000334 29 6 0.000001433 0.000000060 0.000000324 30 6 0.000001071 0.000000057 0.000000267 31 6 0.000001720 0.000000101 0.000000422 32 1 -0.000000912 -0.000000445 -0.000000429 33 1 -0.000001398 -0.000000544 -0.000000587 34 1 -0.000001032 0.000000538 0.000000049 35 1 -0.000000143 0.000001109 0.000000547 36 1 0.000000382 -0.000000154 -0.000000004 37 1 -0.000000431 -0.000000035 -0.000000092 38 1 0.000000175 -0.000000048 0.000000011 39 1 0.000000812 0.000000018 0.000000184 40 1 0.000001799 0.000000109 0.000000445 41 1 0.000001143 0.000000044 0.000000273 42 1 -0.000000024 -0.000000704 -0.000000370 43 1 -0.000000495 -0.000000821 -0.000000544 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002022 RMS 0.000000593 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 0.000000020 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= 4.55D-13 DEPred=-6.08D-12 R=-7.48D-02 Trust test=-7.48D-02 RLast= 1.18D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 ITU= 0 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 0 0 1 1 0 -1 1 0 Eigenvalues --- 0.00092 0.00351 0.00556 0.00669 0.01089 Eigenvalues --- 0.01192 0.01460 0.01530 0.01619 0.01841 Eigenvalues --- 0.01854 0.01884 0.01975 0.02091 0.02121 Eigenvalues --- 0.02123 0.02147 0.02182 0.02188 0.02216 Eigenvalues --- 0.02228 0.02234 0.02254 0.02259 0.02290 Eigenvalues --- 0.02308 0.02372 0.02430 0.02508 0.02524 Eigenvalues --- 0.02591 0.03437 0.04322 0.05324 0.05454 Eigenvalues --- 0.05611 0.06238 0.06387 0.07205 0.07487 Eigenvalues --- 0.08110 0.08142 0.09307 0.12730 0.13094 Eigenvalues --- 0.15408 0.15730 0.15840 0.15915 0.15984 Eigenvalues --- 0.16001 0.16006 0.16010 0.16036 0.16125 Eigenvalues --- 0.16220 0.16612 0.19843 0.21626 0.22054 Eigenvalues --- 0.22869 0.23070 0.23323 0.23460 0.23662 Eigenvalues --- 0.23931 0.24327 0.24801 0.24913 0.24934 Eigenvalues --- 0.25173 0.25839 0.25888 0.26283 0.26677 Eigenvalues --- 0.27590 0.31334 0.32933 0.34253 0.34685 Eigenvalues --- 0.34927 0.35422 0.35517 0.35799 0.35862 Eigenvalues --- 0.35885 0.35946 0.35988 0.36069 0.36274 Eigenvalues --- 0.36453 0.36543 0.37104 0.38675 0.39773 Eigenvalues --- 0.40554 0.41199 0.41795 0.42313 0.43013 Eigenvalues --- 0.43809 0.44845 0.45064 0.46155 0.46327 Eigenvalues --- 0.46722 0.47255 0.47518 0.47673 0.49479 Eigenvalues --- 0.49905 0.51406 0.52340 0.52713 0.53604 Eigenvalues --- 0.53945 0.54466 0.54665 0.56089 0.57074 Eigenvalues --- 0.60946 0.67478 1.28704 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 91 90 89 88 87 86 85 84 83 82 RFO step: Lambda=-1.09498186D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.20284221D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005047 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34424 0.00000 0.00000 0.00000 0.00000 3.34424 R2 3.19374 0.00000 0.00000 0.00000 0.00000 3.19374 R3 2.53761 -0.00000 0.00000 0.00000 0.00000 2.53761 R4 2.57882 -0.00000 0.00000 -0.00000 -0.00000 2.57882 R5 1.82276 -0.00000 0.00000 0.00000 0.00000 1.82276 R6 2.66387 -0.00000 0.00000 -0.00000 -0.00000 2.66387 R7 2.56532 -0.00000 0.00000 -0.00000 -0.00000 2.56532 R8 2.48643 -0.00000 0.00000 -0.00000 -0.00000 2.48643 R9 2.55376 -0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48837 0.00000 0.00000 0.00000 0.00000 2.48837 R11 2.54294 0.00000 0.00000 0.00000 0.00000 2.54294 R12 2.71707 -0.00000 0.00000 -0.00000 -0.00000 2.71707 R13 2.52435 0.00000 0.00000 0.00000 0.00000 2.52435 R14 2.53347 0.00000 0.00000 -0.00000 -0.00000 2.53347 R15 2.18966 0.00000 0.00000 -0.00000 -0.00000 2.18966 R16 2.03527 -0.00000 0.00000 0.00000 0.00000 2.03527 R17 2.03345 0.00000 0.00000 0.00000 0.00000 2.03345 R18 2.91675 -0.00000 0.00000 0.00000 0.00000 2.91675 R19 2.04768 -0.00000 0.00000 0.00000 0.00000 2.04768 R20 2.05702 -0.00000 0.00000 0.00000 0.00000 2.05702 R21 2.95420 0.00000 0.00000 0.00000 0.00000 2.95420 R22 2.77511 0.00000 0.00000 -0.00000 -0.00000 2.77511 R23 2.63483 0.00000 0.00000 -0.00000 -0.00000 2.63483 R24 2.62753 -0.00000 0.00000 -0.00000 -0.00000 2.62753 R25 2.61390 -0.00000 0.00000 0.00000 0.00000 2.61390 R26 2.03921 -0.00000 0.00000 -0.00000 -0.00000 2.03921 R27 2.63618 0.00000 0.00000 -0.00000 -0.00000 2.63618 R28 2.59433 0.00000 0.00000 0.00000 0.00000 2.59433 R29 2.04946 0.00000 0.00000 0.00000 0.00000 2.04946 R30 2.57046 -0.00000 0.00000 0.00000 0.00000 2.57046 R31 2.61316 -0.00000 0.00000 -0.00000 -0.00000 2.61316 R32 2.04186 -0.00000 0.00000 -0.00000 -0.00000 2.04186 R33 2.63261 -0.00000 0.00000 -0.00000 -0.00000 2.63261 R34 2.03518 0.00000 0.00000 0.00000 0.00000 2.03518 R35 2.77465 0.00000 0.00000 -0.00000 -0.00000 2.77465 R36 2.64018 0.00000 0.00000 -0.00000 -0.00000 2.64018 R37 2.64122 -0.00000 0.00000 -0.00000 -0.00000 2.64122 R38 2.61167 -0.00000 0.00000 0.00000 0.00000 2.61167 R39 2.04217 0.00000 0.00000 0.00000 0.00000 2.04217 R40 2.64088 0.00000 0.00000 0.00000 0.00000 2.64088 R41 2.04100 0.00000 0.00000 0.00000 0.00000 2.04100 R42 2.64127 0.00000 0.00000 0.00000 0.00000 2.64127 R43 2.69881 0.00000 0.00000 0.00000 0.00000 2.69881 R44 2.61109 -0.00000 0.00000 0.00000 0.00000 2.61109 R45 2.04124 -0.00000 0.00000 0.00000 0.00000 2.04124 R46 2.04053 -0.00000 0.00000 0.00000 0.00000 2.04053 A1 1.55286 0.00000 0.00000 0.00000 0.00000 1.55286 A2 1.89948 -0.00000 0.00000 -0.00000 -0.00000 1.89948 A3 1.78828 0.00000 0.00000 0.00000 0.00000 1.78828 A4 1.78391 -0.00000 0.00000 0.00000 0.00000 1.78391 A5 1.91521 -0.00000 0.00000 -0.00000 -0.00000 1.91521 A6 2.10281 0.00000 0.00000 -0.00000 -0.00000 2.10281 A7 2.25650 -0.00000 0.00000 0.00000 0.00000 2.25650 A8 1.95894 0.00000 0.00000 -0.00000 -0.00000 1.95894 A9 2.01197 0.00000 0.00000 0.00000 0.00000 2.01197 A10 2.15007 0.00000 0.00000 0.00000 0.00000 2.15007 A11 2.12112 -0.00000 0.00000 -0.00000 -0.00000 2.12112 A12 1.92524 0.00000 0.00000 0.00000 0.00000 1.92524 A13 2.21875 -0.00000 0.00000 -0.00000 -0.00000 2.21875 A14 2.13919 -0.00000 0.00000 0.00000 0.00000 2.13919 A15 1.93450 -0.00000 0.00000 -0.00000 -0.00000 1.93450 A16 1.87756 0.00000 0.00000 0.00000 0.00000 1.87756 A17 1.91910 0.00000 0.00000 -0.00000 -0.00000 1.91910 A18 1.92570 0.00000 0.00000 -0.00000 -0.00000 1.92570 A19 1.88581 -0.00000 0.00000 0.00000 0.00000 1.88581 A20 1.92151 -0.00000 0.00000 0.00000 0.00000 1.92151 A21 1.83263 -0.00000 0.00000 0.00000 0.00000 1.83263 A22 1.94308 0.00000 0.00000 -0.00000 -0.00000 1.94308 A23 1.95931 0.00000 0.00000 0.00000 0.00000 1.95931 A24 1.91532 -0.00000 0.00000 -0.00000 -0.00000 1.91532 A25 1.97051 0.00000 0.00000 -0.00000 -0.00000 1.97051 A26 1.84494 -0.00000 0.00000 0.00000 0.00000 1.84495 A27 2.09276 0.00000 0.00000 -0.00000 -0.00000 2.09276 A28 2.11351 -0.00000 0.00000 0.00000 0.00000 2.11351 A29 2.07288 0.00000 0.00000 0.00000 0.00000 2.07288 A30 2.07531 -0.00000 0.00000 -0.00000 -0.00000 2.07531 A31 2.13493 0.00000 0.00000 0.00000 0.00000 2.13493 A32 2.07045 -0.00000 0.00000 -0.00000 -0.00000 2.07045 A33 2.06678 0.00000 0.00000 0.00000 0.00000 2.06678 A34 2.08972 -0.00000 0.00000 -0.00000 -0.00000 2.08972 A35 2.12474 -0.00000 0.00000 0.00000 0.00000 2.12474 A36 2.05626 0.00000 0.00000 -0.00000 -0.00000 2.05626 A37 2.07205 0.00000 0.00000 0.00000 0.00000 2.07205 A38 2.15264 -0.00000 0.00000 -0.00000 -0.00000 2.15264 A39 2.11738 0.00000 0.00000 0.00000 0.00000 2.11738 A40 2.05698 0.00000 0.00000 0.00000 0.00000 2.05698 A41 2.11133 -0.00000 0.00000 0.00000 0.00000 2.11133 A42 2.11337 0.00000 0.00000 -0.00000 -0.00000 2.11337 A43 2.22921 0.00000 0.00000 0.00000 0.00000 2.22921 A44 2.04357 -0.00000 0.00000 -0.00000 -0.00000 2.04357 A45 2.01020 0.00000 0.00000 0.00000 0.00000 2.01020 A46 1.96628 -0.00000 0.00000 0.00000 0.00000 1.96628 A47 2.19193 0.00000 0.00000 -0.00000 -0.00000 2.19193 A48 2.12377 0.00000 0.00000 -0.00000 -0.00000 2.12377 A49 1.94758 -0.00000 0.00000 -0.00000 -0.00000 1.94757 A50 2.10236 0.00000 0.00000 0.00000 0.00000 2.10236 A51 2.23321 0.00000 0.00000 -0.00000 -0.00000 2.23321 A52 1.99908 0.00000 0.00000 0.00000 0.00000 1.99908 A53 2.09328 0.00000 0.00000 0.00000 0.00000 2.09328 A54 2.19076 -0.00000 0.00000 -0.00000 -0.00000 2.19076 A55 2.12246 0.00000 0.00000 -0.00000 -0.00000 2.12246 A56 2.08037 0.00000 0.00000 0.00000 0.00000 2.08037 A57 2.08036 -0.00000 0.00000 0.00000 0.00000 2.08036 A58 2.10554 0.00000 0.00000 -0.00000 -0.00000 2.10554 A59 2.10442 -0.00000 0.00000 -0.00000 -0.00000 2.10441 A60 2.07321 0.00000 0.00000 0.00000 0.00000 2.07321 A61 2.08986 -0.00000 0.00000 -0.00000 -0.00000 2.08986 A62 2.10170 0.00000 0.00000 0.00000 0.00000 2.10170 A63 2.09162 -0.00000 0.00000 -0.00000 -0.00000 2.09162 A64 2.09527 -0.00000 0.00000 0.00000 0.00000 2.09527 A65 2.09238 -0.00000 0.00000 -0.00000 -0.00000 2.09238 A66 2.09554 0.00000 0.00000 -0.00000 -0.00000 2.09554 A67 2.09022 0.00000 0.00000 -0.00000 -0.00000 2.09022 A68 2.09117 -0.00000 0.00000 -0.00000 -0.00000 2.09117 A69 2.10179 -0.00000 0.00000 0.00000 0.00000 2.10179 A70 2.10512 0.00000 0.00000 -0.00000 -0.00000 2.10512 A71 2.07568 -0.00000 0.00000 0.00000 0.00000 2.07568 A72 2.10239 0.00000 0.00000 0.00000 0.00000 2.10239 A73 3.14039 -0.00000 0.00000 -0.00000 -0.00000 3.14039 A74 3.14133 -0.00000 0.00000 -0.00000 -0.00000 3.14133 D1 -0.00331 -0.00000 0.00000 -0.00000 -0.00000 -0.00331 D2 3.08612 -0.00000 0.00000 -0.00000 -0.00000 3.08612 D3 -0.00231 0.00000 0.00000 -0.00000 -0.00000 -0.00231 D4 3.13036 0.00000 0.00000 -0.00001 -0.00001 3.13036 D5 -2.86312 0.00000 0.00000 -0.00000 -0.00000 -2.86312 D6 -0.79163 0.00000 0.00000 -0.00000 -0.00000 -0.79163 D7 1.27285 -0.00000 0.00000 0.00000 0.00000 1.27285 D8 0.00408 0.00000 0.00000 0.00000 0.00000 0.00409 D9 3.13865 -0.00000 0.00000 -0.00000 -0.00000 3.13865 D10 -0.01312 -0.00000 0.00000 -0.00000 -0.00000 -0.01312 D11 3.13016 -0.00000 0.00000 -0.00000 -0.00000 3.13016 D12 -0.01427 0.00000 0.00000 0.00000 0.00000 -0.01427 D13 -3.02741 0.00000 0.00000 0.00000 0.00000 -3.02741 D14 0.00631 -0.00000 0.00000 -0.00000 -0.00000 0.00631 D15 -3.12838 0.00000 0.00000 0.00000 0.00000 -3.12838 D16 0.01816 0.00000 0.00000 0.00000 0.00000 0.01816 D17 -3.12503 0.00000 0.00000 -0.00000 -0.00000 -3.12503 D18 3.01664 -0.00000 0.00000 -0.00000 -0.00000 3.01664 D19 -0.12655 -0.00000 0.00000 -0.00000 -0.00000 -0.12655 D20 1.74106 0.00000 0.00000 0.00000 0.00000 1.74106 D21 -0.36561 0.00000 0.00000 0.00000 0.00000 -0.36561 D22 -2.45820 -0.00000 0.00000 0.00000 0.00000 -2.45820 D23 -1.24411 0.00000 0.00000 0.00000 0.00000 -1.24411 D24 2.93240 0.00000 0.00000 0.00000 0.00000 2.93240 D25 0.83981 0.00000 0.00000 0.00000 0.00000 0.83981 D26 0.00822 0.00000 0.00000 0.00000 0.00000 0.00822 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-3.04883 0.00000 0.00000 0.00009 0.00009 -3.04874 D83 -3.13844 -0.00000 0.00000 0.00000 0.00000 -3.13844 D84 0.01037 0.00000 0.00000 0.00001 0.00001 0.01038 D85 0.00330 -0.00000 0.00000 0.00000 0.00000 0.00331 D86 -3.13107 0.00000 0.00000 0.00001 0.00001 -3.13106 D87 3.13867 -0.00000 0.00000 -0.00000 -0.00000 3.13867 D88 -0.00176 0.00000 0.00000 -0.00000 -0.00000 -0.00176 D89 -0.00307 -0.00000 0.00000 -0.00000 -0.00000 -0.00307 D90 3.13969 0.00000 0.00000 -0.00000 -0.00000 3.13968 D91 -0.00119 0.00000 0.00000 -0.00000 -0.00000 -0.00119 D92 -3.14033 0.00000 0.00000 0.00000 0.00000 -3.14033 D93 3.13331 0.00000 0.00000 -0.00001 -0.00001 3.13330 D94 -0.00582 -0.00000 0.00000 -0.00001 -0.00001 -0.00583 D95 -0.00119 -0.00000 0.00000 -0.00000 -0.00000 -0.00119 D96 3.14154 -0.00000 0.00000 -0.00000 -0.00000 3.14154 D97 3.13796 -0.00000 0.00000 -0.00000 -0.00000 3.13796 D98 -0.00250 -0.00000 0.00000 -0.00000 -0.00000 -0.00250 D99 0.00142 -0.00000 0.00000 0.00000 0.00000 0.00142 D100 -3.14100 -0.00000 0.00000 0.00000 0.00000 -3.14100 D101 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D102 -0.00054 -0.00000 0.00000 -0.00000 -0.00000 -0.00054 D103 0.00073 0.00000 0.00000 0.00000 0.00000 0.00073 D104 3.14114 -0.00000 0.00000 0.00000 0.00000 3.14114 D105 -3.14003 0.00000 0.00000 0.00000 0.00000 -3.14003 D106 0.00038 -0.00000 0.00000 0.00000 0.00000 0.00038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000309 0.000006 NO RMS Displacement 0.000050 0.000004 NO Predicted change in Energy=-1.445809D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230406 5.330083 7.763594 2 9 0 -0.203575 7.355454 1.467808 3 9 0 3.054947 10.102379 4.835544 4 8 0 2.795730 5.892481 5.092398 5 1 0 1.848569 5.713668 5.056486 6 7 0 4.825370 6.250001 1.486285 7 7 0 4.794785 8.246434 2.543006 8 7 0 4.713261 7.233230 3.433533 9 7 0 1.924306 7.702739 8.770839 10 7 0 -0.168172 9.200032 15.905345 11 6 0 4.864260 7.603927 1.395711 12 6 0 4.719661 6.055142 2.783239 13 6 0 4.478083 7.503258 4.826041 14 6 0 2.992688 7.285279 5.184377 15 6 0 2.086297 8.055945 4.170263 16 6 0 1.291248 7.347105 3.270546 17 6 0 0.557321 8.048051 2.330696 18 6 0 0.529617 9.442661 2.312416 19 6 0 1.357736 10.111266 3.179558 20 6 0 2.141012 9.441478 4.067297 21 6 0 2.641610 7.810410 6.510102 22 6 0 2.259312 7.094468 7.629692 23 6 0 1.765535 5.490817 9.380486 24 6 0 1.654976 6.829083 9.751420 25 6 0 1.266451 7.316553 11.080809 26 6 0 1.070511 6.442321 12.152856 27 6 0 0.701289 6.922709 13.395001 28 6 0 0.523254 8.296109 13.582261 29 6 0 0.719664 9.179041 12.516700 30 6 0 1.088457 8.688654 11.278685 31 6 0 0.141668 8.795874 14.864536 32 1 0 4.952249 8.129943 0.460012 33 1 0 4.647768 5.110984 3.294409 34 1 0 1.281005 6.268634 3.235131 35 1 0 -0.185299 9.941286 1.667074 36 1 0 2.660968 8.883475 6.635187 37 1 0 1.585606 4.618595 9.986062 38 1 0 1.211504 5.378274 12.027283 39 1 0 0.551900 6.243782 14.221589 40 1 0 0.581541 10.239923 12.665820 41 1 0 1.242763 9.360568 10.447607 42 1 0 4.763428 8.531807 5.012638 43 1 0 5.075292 6.832079 5.440658 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.047220 0.000000 3 F 5.659342 5.431870 0.000000 4 O 2.787682 4.926842 4.225684 0.000000 5 H 2.760683 4.448074 4.556857 0.964561 0.000000 6 N 6.854539 5.149044 5.403031 4.153470 4.679245 7 N 6.506588 5.189750 3.424514 4.004587 4.627384 8 N 5.341907 5.296629 3.598284 2.868164 3.626225 9 N 2.595714 7.614639 4.745858 4.191340 4.214090 10 N 9.328332 14.554937 11.564741 11.689500 11.572368 11 C 7.256548 5.074435 4.620424 4.568737 5.105757 12 C 5.614806 5.259222 4.833565 3.010014 3.677965 13 C 4.289984 5.763463 2.963248 2.344325 3.189057 14 C 3.325090 4.902439 2.839298 1.409658 1.948159 15 C 4.512551 3.610743 2.359825 2.456462 2.515585 16 C 5.013769 2.341886 3.626484 2.774625 2.483608 17 C 6.301027 1.342844 4.090558 4.157397 3.814000 18 C 7.037139 2.367988 3.630247 5.046518 4.814036 19 C 6.680917 3.600317 2.371265 4.850251 4.806522 20 C 5.529392 4.075037 1.364651 3.751648 3.867892 21 C 2.809333 5.807477 2.868469 2.389997 2.671749 22 C 1.769695 6.640989 4.181845 2.858387 2.949018 23 C 1.690052 8.364492 6.601938 4.428355 4.330534 24 C 2.555302 8.505851 6.069615 4.887230 4.829496 25 C 3.984870 9.724828 7.068443 6.342534 6.261036 26 C 4.674190 10.799415 8.418853 7.288949 7.175986 27 C 6.048751 11.969293 9.429439 8.624457 8.503461 28 C 6.750449 12.172636 9.283165 9.111495 9.006348 29 C 6.299907 11.236363 8.081230 8.380440 8.302893 30 C 4.993987 9.984992 6.883297 7.000250 6.938592 31 C 8.172999 13.478365 10.524963 10.534155 10.421677 32 H 8.281906 5.310180 5.160962 5.578155 6.049694 33 H 5.085791 5.648862 5.461337 2.696952 3.362092 34 H 4.721146 2.551193 4.517277 2.425969 1.986819 35 H 8.016631 2.593563 4.534792 6.083765 5.787701 36 H 3.753036 6.102644 2.208996 3.368145 3.633176 37 H 2.421021 9.124265 7.665422 5.199532 5.056585 38 H 4.384008 10.835783 8.799805 7.132097 7.007878 39 H 6.734829 12.824409 10.452362 9.407460 9.271541 40 H 7.131416 11.590170 8.212788 9.008862 8.943953 41 H 4.942081 9.313923 5.943866 6.566398 6.536900 42 H 4.922906 6.214559 2.327437 3.293059 4.054656 43 H 3.968048 6.627510 3.891377 2.490087 3.436593 6 7 8 9 10 6 N 0.000000 7 N 2.259058 0.000000 8 N 2.184281 1.351394 0.000000 9 N 7.974418 6.879037 6.040326 0.000000 10 N 15.541797 14.286091 13.536720 7.584295 0.000000 11 C 1.357510 1.316787 2.076760 7.940126 15.440285 12 C 1.315764 2.205701 1.345666 6.810282 14.351687 13 C 3.584025 2.421747 1.437812 4.703509 12.133330 14 C 4.255163 3.338895 2.455308 3.765424 11.340038 15 C 4.238832 3.165464 2.849661 4.616957 12.004321 16 C 4.108192 3.689563 3.427783 5.548014 12.853070 17 C 4.707680 4.247415 4.376301 6.592672 13.642745 18 C 5.415631 4.435740 4.862238 6.832548 13.612990 19 C 5.459032 3.961831 4.427995 6.114281 12.849296 20 C 4.904379 3.285439 3.448837 5.019311 12.063582 21 C 5.695825 4.534769 3.753685 2.374247 9.904368 22 C 6.711128 5.799140 4.863011 1.335828 8.877641 23 C 8.500433 7.970000 6.862313 2.299885 7.750567 24 C 8.871256 7.989275 7.030799 1.340654 6.842226 25 C 10.288748 9.284821 8.388580 2.432668 5.374177 26 C 11.309806 10.462995 9.482709 3.708863 4.818763 27 C 12.620543 11.673677 10.743518 4.846348 3.499141 28 C 13.000285 11.836959 11.030982 5.046268 2.586864 29 C 12.128733 10.814386 10.111327 4.202631 3.503085 30 C 10.761164 9.499711 8.763782 2.821341 4.821474 31 C 14.401255 13.182317 12.410043 6.442507 1.158718 32 H 2.145581 2.092183 3.114969 8.855551 16.307118 33 H 2.144345 3.227579 2.127810 6.642720 14.104939 34 H 3.952383 4.091135 3.570741 5.754524 13.085394 35 H 6.226160 5.333012 5.869397 7.741123 14.257563 36 H 6.175032 4.658857 4.145577 2.549081 9.697425 37 H 9.241416 8.880266 7.717136 3.332180 7.687861 38 H 11.177325 10.536496 9.463388 4.063945 5.616823 39 H 13.433189 12.585785 11.605089 5.807128 3.477492 40 H 12.606013 11.144361 10.552082 4.838512 3.483958 41 H 10.139822 8.737326 8.109695 2.454476 5.639452 42 H 4.200672 2.486263 2.045090 4.782472 11.975736 43 H 4.004791 3.236583 2.078591 4.666569 11.941975 11 12 13 14 15 11 C 0.000000 12 C 2.084437 0.000000 13 C 3.453467 2.515639 0.000000 14 C 4.237725 3.203301 1.543477 0.000000 15 C 3.952156 3.586315 2.540896 1.563297 0.000000 16 C 4.043189 3.696031 3.549629 2.561537 1.394291 17 C 4.429578 4.636976 4.679308 3.828358 2.392036 18 C 4.796917 5.408643 5.066556 4.355362 2.792459 19 C 4.665251 5.283158 4.387390 3.831263 2.395129 20 C 4.234388 4.445842 3.129584 2.573405 1.390430 21 C 5.580305 4.613976 2.510585 1.468524 2.417334 22 C 6.775531 5.533681 3.598682 2.560042 3.594721 23 C 8.821788 7.250447 5.670167 4.725814 5.816286 24 C 8.984306 7.651590 5.716975 4.780739 5.730667 25 C 10.335760 9.075544 7.033602 6.144004 6.998178 26 C 11.465515 10.062601 8.149807 7.277709 8.207155 27 C 12.719172 11.380223 9.382339 8.532075 9.396715 28 C 12.955132 11.800451 9.640575 8.811602 9.543924 29 C 11.972262 10.977203 8.722397 7.906702 8.531825 30 C 10.635153 9.606957 7.384534 6.537288 7.205946 31 C 14.322460 13.207096 11.011210 10.203710 10.894795 32 H 1.077018 3.123504 4.436190 5.183914 4.688829 33 H 3.141129 1.076057 2.845640 3.322474 4.000132 34 H 4.243370 3.474786 3.778439 2.786214 2.171969 35 H 5.570900 6.356616 6.137604 5.433727 3.870479 36 H 5.826135 5.203383 2.912030 2.183832 2.662875 37 H 9.667260 7.985401 6.581301 5.669855 6.774185 38 H 11.459777 9.910483 8.188039 7.323568 8.346733 39 H 13.599617 12.175454 10.260483 9.418777 10.327994 40 H 12.341212 11.502254 9.172486 8.397353 8.899918 41 H 9.906454 9.041969 6.746769 5.922047 6.466733 42 H 3.735410 3.332568 1.083584 2.172291 2.846589 43 H 4.123334 2.791413 1.088527 2.146697 3.470712 16 17 18 19 20 16 C 0.000000 17 C 1.383218 0.000000 18 C 2.426819 1.395005 0.000000 19 C 2.766457 2.370251 1.372862 0.000000 20 C 2.396520 2.732307 2.382478 1.360228 0.000000 21 C 3.540177 4.676341 4.974467 4.246740 2.979644 22 C 4.472486 5.646720 6.064592 5.451386 4.267682 23 C 6.403290 7.595970 8.191592 7.743795 6.631642 24 C 6.511711 7.599860 7.964672 7.351901 6.274559 25 C 7.810363 8.809224 9.052513 8.381440 7.380346 26 C 8.931002 9.965770 10.301887 9.698647 8.690062 27 C 10.150505 11.122318 11.366764 10.721618 9.768473 28 C 10.383733 11.254351 11.328020 10.592799 9.719236 29 C 9.443203 10.249887 10.209458 9.405233 8.572136 30 C 8.122264 8.986600 9.015254 8.227527 7.326577 31 C 11.740574 12.563007 12.574759 11.821497 10.999752 32 H 4.681331 4.777191 4.971348 4.923626 4.757697 33 H 4.033241 5.127071 6.056971 5.986679 5.063039 34 H 1.079101 2.123216 3.389754 3.843800 3.391025 35 H 3.388375 2.139210 1.084526 2.167361 3.379733 36 H 3.944284 4.863323 4.851979 3.891948 2.678765 37 H 7.254624 8.451223 9.125326 8.749278 7.655093 38 H 8.975696 10.078664 10.552860 10.035180 8.985265 39 H 11.031288 12.027001 12.331331 11.727458 10.763837 40 H 9.856128 10.565021 10.384185 9.518834 8.775196 41 H 7.454300 8.250865 8.166801 7.307619 6.443737 42 H 4.061334 5.011803 5.103529 4.177752 2.932275 43 H 4.392451 5.618052 6.104441 5.448474 4.159938 21 22 23 24 25 21 C 0.000000 22 C 1.382826 0.000000 23 C 3.793036 2.425034 0.000000 24 C 3.527406 2.222022 1.393115 0.000000 25 C 4.798575 3.597958 2.544307 1.468283 0.000000 26 C 6.015039 4.722029 3.012384 2.501616 1.397126 27 C 7.207960 5.974590 4.393093 3.767488 2.414540 28 C 7.398566 6.315926 5.202677 4.255386 2.787317 29 C 6.453391 5.531619 4.953048 3.747518 2.414460 30 C 5.091461 4.150599 3.779914 2.472142 1.397675 31 C 8.775957 7.728012 6.605691 5.683514 4.215462 32 H 6.484192 7.728417 9.833360 9.944572 11.271559 33 H 4.653198 5.332318 6.744766 7.321315 8.770740 34 H 3.867008 4.577254 6.213304 6.551029 7.915366 35 H 5.998913 7.045090 9.116421 8.856018 9.880041 36 H 1.080505 2.085884 4.455175 3.865676 4.915636 37 H 4.835817 3.483720 1.076972 2.223988 2.929046 38 H 6.196755 4.835497 2.706502 2.735154 2.157721 39 H 8.141759 6.862363 5.047390 4.641311 3.394984 40 H 6.931038 6.170201 5.894851 4.613006 3.395210 41 H 4.456872 3.756225 4.048087 2.657634 2.139977 42 H 2.695352 3.896859 6.108443 5.917584 7.108332 43 H 2.832604 3.576375 5.317491 5.502839 6.822997 26 27 28 29 30 26 C 0.000000 27 C 1.382035 0.000000 28 C 2.404001 1.397495 0.000000 29 C 2.783004 2.421319 1.397700 0.000000 30 C 2.410499 2.783389 2.404165 1.381727 0.000000 31 C 3.708796 2.445702 1.428146 2.448107 3.710288 32 H 12.435376 13.669016 13.850525 12.821042 11.501510 33 H 9.645793 10.994499 11.532413 10.818029 9.445479 34 H 8.921900 10.197394 10.571090 9.743362 8.401924 35 H 11.125261 12.142574 12.049080 10.913952 9.776226 36 H 6.239668 7.306163 7.292232 6.200662 4.906405 37 H 2.878593 4.208541 5.252176 5.286932 4.299233 38 H 1.080668 2.125146 3.377189 3.863582 3.396197 39 H 2.141969 1.080049 2.149792 3.398608 3.863415 40 H 3.863159 3.398522 2.149807 1.080178 2.141855 41 H 3.384334 3.863093 3.387746 2.141900 1.079801 42 H 8.305799 9.452734 9.564155 8.548795 7.265903 43 H 7.825841 9.078088 9.441935 8.634240 7.309191 31 32 33 34 35 31 C 0.000000 32 H 15.201167 0.000000 33 H 12.951881 4.152184 0.000000 34 H 11.955254 4.964251 3.560725 0.000000 35 H 13.251108 5.579638 7.024142 4.254083 0.000000 36 H 8.606784 6.629523 5.416629 4.505783 5.822572 37 H 6.582866 10.696237 7.375467 6.956327 10.033578 38 H 4.568867 12.464615 9.388421 8.837393 11.406405 39 H 2.663615 14.570576 11.724446 11.010653 13.108426 40 H 2.667043 13.135328 11.430817 10.256621 11.029489 41 H 4.586999 10.725053 8.990065 7.847377 8.914838 42 H 10.885325 4.574227 3.829847 4.517605 6.137534 43 H 10.816959 5.148439 2.784122 4.424753 7.181985 36 37 38 39 40 36 H 0.000000 37 H 5.529373 0.000000 38 H 6.592577 2.209898 0.000000 39 H 8.304796 4.652899 2.449318 0.000000 40 H 6.521694 6.307818 4.943704 4.288407 0.000000 41 H 4.095542 4.776701 4.284276 4.943136 2.476075 42 H 2.678932 7.081435 8.471492 10.381561 8.886902 43 H 3.385866 6.143136 7.773418 9.895045 9.165705 41 42 43 41 H 0.000000 42 H 6.528461 0.000000 43 H 6.793457 1.780319 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3366381 0.0584630 0.0557306 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.4821399914 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.4468940106 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-47478.chk" B after Tr= -0.000073 0.000042 -0.000023 Rot= 1.000000 -0.000001 0.000000 0.000003 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3196. Iteration 1 A*A^-1 deviation from orthogonality is 1.80D-15 for 2607 2483. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3196. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 2368 1815. Error on total polarization charges = 0.00602 SCF Done: E(RPW6B95D3) = -1756.79213802 A.U. after 6 cycles NFock= 6 Conv=0.16D-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 -0.000000575 -0.000000107 -0.000000170 2 9 -0.000000976 0.000001119 0.000000386 3 9 0.000000430 -0.000000176 0.000000017 4 8 -0.000000935 -0.000000134 -0.000000198 5 1 -0.000000829 0.000000225 -0.000000076 6 7 -0.000001380 -0.000000488 -0.000000537 7 7 -0.000000552 -0.000000538 -0.000000414 8 7 -0.000000703 -0.000000579 -0.000000461 9 7 0.000000344 -0.000000058 -0.000000003 10 7 0.000002023 0.000000134 0.000000509 11 6 -0.000000873 -0.000000453 -0.000000465 12 6 -0.000001158 -0.000000553 -0.000000531 13 6 -0.000000395 -0.000000594 -0.000000392 14 6 -0.000000306 -0.000000091 -0.000000198 15 6 -0.000000327 0.000000180 0.000000090 16 6 -0.000000675 0.000000538 0.000000140 17 6 -0.000000648 0.000000752 0.000000280 18 6 -0.000000181 0.000000883 0.000000415 19 6 0.000000192 0.000000525 0.000000315 20 6 0.000000110 0.000000232 0.000000129 21 6 -0.000000029 -0.000000085 -0.000000089 22 6 -0.000000075 -0.000000059 0.000000002 23 6 -0.000000226 -0.000000025 -0.000000072 24 6 0.000000244 -0.000000043 0.000000058 25 6 0.000000603 -0.000000001 0.000000122 26 6 0.000000526 -0.000000028 0.000000083 27 6 0.000000870 -0.000000044 0.000000205 28 6 0.000001349 0.000000073 0.000000309 29 6 0.000001468 0.000000125 0.000000306 30 6 0.000001094 0.000000050 0.000000256 31 6 0.000001711 0.000000115 0.000000467 32 1 -0.000000917 -0.000000450 -0.000000423 33 1 -0.000001387 -0.000000522 -0.000000587 34 1 -0.000001043 0.000000529 0.000000058 35 1 -0.000000140 0.000001092 0.000000561 36 1 0.000000374 -0.000000143 -0.000000000 37 1 -0.000000414 -0.000000021 -0.000000120 38 1 0.000000141 -0.000000027 0.000000022 39 1 0.000000801 0.000000015 0.000000177 40 1 0.000001814 0.000000111 0.000000448 41 1 0.000001161 0.000000049 0.000000292 42 1 -0.000000015 -0.000000715 -0.000000375 43 1 -0.000000496 -0.000000811 -0.000000538 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002023 RMS 0.000000593 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 0.000000017 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= -3.73D-11 DEPred=-1.45D-11 R= 2.58D+00 Trust test= 2.58D+00 RLast= 1.71D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 ITU= 0 0 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 0 0 1 1 0 -1 1 0 Eigenvalues --- 0.00087 0.00358 0.00551 0.00671 0.01097 Eigenvalues --- 0.01195 0.01462 0.01528 0.01619 0.01841 Eigenvalues --- 0.01850 0.01884 0.01978 0.02092 0.02121 Eigenvalues --- 0.02124 0.02139 0.02182 0.02188 0.02216 Eigenvalues --- 0.02228 0.02233 0.02254 0.02259 0.02286 Eigenvalues --- 0.02308 0.02373 0.02430 0.02508 0.02524 Eigenvalues --- 0.02590 0.03436 0.04325 0.05331 0.05453 Eigenvalues --- 0.05611 0.06254 0.06385 0.07231 0.07491 Eigenvalues --- 0.08113 0.08144 0.09310 0.12730 0.13093 Eigenvalues --- 0.15417 0.15737 0.15844 0.15914 0.15985 Eigenvalues --- 0.16001 0.16005 0.16010 0.16037 0.16127 Eigenvalues --- 0.16222 0.16616 0.19846 0.21681 0.22054 Eigenvalues --- 0.22873 0.23073 0.23319 0.23457 0.23659 Eigenvalues --- 0.23929 0.24317 0.24799 0.24915 0.24934 Eigenvalues --- 0.25173 0.25837 0.25886 0.26283 0.26665 Eigenvalues --- 0.27589 0.31360 0.32940 0.34218 0.34692 Eigenvalues --- 0.34925 0.35421 0.35518 0.35800 0.35863 Eigenvalues --- 0.35885 0.35948 0.35988 0.36068 0.36275 Eigenvalues --- 0.36453 0.36537 0.37096 0.38706 0.39746 Eigenvalues --- 0.40608 0.41180 0.41794 0.42308 0.43013 Eigenvalues --- 0.43800 0.44848 0.45068 0.46153 0.46329 Eigenvalues --- 0.46718 0.47256 0.47523 0.47668 0.49460 Eigenvalues --- 0.49907 0.51390 0.52341 0.52710 0.53649 Eigenvalues --- 0.53934 0.54460 0.54692 0.56080 0.57079 Eigenvalues --- 0.60953 0.67426 1.28704 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 92 91 90 89 88 87 86 85 84 83 RFO step: Lambda=-4.72727033D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.73232592D-04 Skip linear search -- no minimum in search direction. 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 3.34424 0.00000 0.00000 -0.00000 -0.00000 3.34424 R2 3.19374 -0.00000 0.00000 -0.00000 -0.00000 3.19374 R3 2.53761 -0.00000 0.00000 -0.00000 -0.00000 2.53761 R4 2.57882 -0.00000 0.00000 -0.00000 -0.00000 2.57882 R5 1.82276 -0.00000 0.00000 -0.00000 -0.00000 1.82276 R6 2.66387 0.00000 0.00000 0.00000 0.00000 2.66387 R7 2.56532 0.00000 0.00000 0.00000 0.00000 2.56532 R8 2.48643 0.00000 0.00000 0.00000 0.00000 2.48643 R9 2.55376 0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48837 -0.00000 0.00000 -0.00000 -0.00000 2.48837 R11 2.54294 -0.00000 0.00000 -0.00000 -0.00000 2.54294 R12 2.71707 0.00000 0.00000 0.00000 0.00000 2.71707 R13 2.52435 -0.00000 0.00000 -0.00000 -0.00000 2.52435 R14 2.53347 0.00000 0.00000 0.00000 0.00000 2.53347 R15 2.18966 0.00000 0.00000 0.00000 0.00000 2.18966 R16 2.03527 -0.00000 0.00000 -0.00000 -0.00000 2.03527 R17 2.03345 -0.00000 0.00000 -0.00000 -0.00000 2.03345 R18 2.91675 -0.00000 0.00000 -0.00000 -0.00000 2.91675 R19 2.04768 -0.00000 0.00000 -0.00000 -0.00000 2.04768 R20 2.05702 -0.00000 0.00000 -0.00000 -0.00000 2.05702 R21 2.95420 -0.00000 0.00000 -0.00000 -0.00000 2.95420 R22 2.77511 -0.00000 0.00000 0.00000 0.00000 2.77511 R23 2.63483 -0.00000 0.00000 0.00000 0.00000 2.63483 R24 2.62753 -0.00000 0.00000 0.00000 0.00000 2.62753 R25 2.61390 -0.00000 0.00000 -0.00000 -0.00000 2.61390 R26 2.03921 0.00000 0.00000 0.00000 0.00000 2.03921 R27 2.63618 0.00000 0.00000 0.00000 0.00000 2.63618 R28 2.59433 0.00000 0.00000 -0.00000 -0.00000 2.59433 R29 2.04946 -0.00000 0.00000 -0.00000 -0.00000 2.04946 R30 2.57046 -0.00000 0.00000 -0.00000 -0.00000 2.57046 R31 2.61316 0.00000 0.00000 0.00000 0.00000 2.61316 R32 2.04186 -0.00000 0.00000 -0.00000 -0.00000 2.04186 R33 2.63261 -0.00000 0.00000 0.00000 0.00000 2.63261 R34 2.03518 -0.00000 0.00000 -0.00000 -0.00000 2.03518 R35 2.77465 -0.00000 0.00000 0.00000 0.00000 2.77465 R36 2.64018 0.00000 0.00000 0.00000 0.00000 2.64018 R37 2.64122 0.00000 0.00000 0.00000 0.00000 2.64122 R38 2.61167 0.00000 0.00000 -0.00000 -0.00000 2.61167 R39 2.04217 -0.00000 0.00000 -0.00000 -0.00000 2.04217 R40 2.64088 0.00000 0.00000 0.00000 0.00000 2.64088 R41 2.04100 -0.00000 0.00000 -0.00000 -0.00000 2.04100 R42 2.64127 0.00000 0.00000 0.00000 0.00000 2.64127 R43 2.69881 0.00000 0.00000 0.00000 0.00000 2.69881 R44 2.61109 -0.00000 0.00000 -0.00000 -0.00000 2.61109 R45 2.04124 -0.00000 0.00000 -0.00000 -0.00000 2.04124 R46 2.04053 -0.00000 0.00000 -0.00000 -0.00000 2.04053 A1 1.55286 -0.00000 0.00000 -0.00000 -0.00000 1.55286 A2 1.89948 0.00000 0.00000 0.00000 0.00000 1.89948 A3 1.78828 0.00000 0.00000 -0.00000 -0.00000 1.78828 A4 1.78391 0.00000 0.00000 -0.00000 -0.00000 1.78391 A5 1.91521 -0.00000 0.00000 0.00000 0.00000 1.91521 A6 2.10281 -0.00000 0.00000 0.00000 0.00000 2.10281 A7 2.25650 0.00000 0.00000 0.00000 0.00000 2.25650 A8 1.95894 -0.00000 0.00000 0.00000 0.00000 1.95894 A9 2.01197 -0.00000 0.00000 -0.00000 -0.00000 2.01197 A10 2.15007 0.00000 0.00000 -0.00000 -0.00000 2.15007 A11 2.12112 0.00000 0.00000 0.00000 0.00000 2.12112 A12 1.92524 -0.00000 0.00000 0.00000 0.00000 1.92524 A13 2.21875 0.00000 0.00000 0.00000 0.00000 2.21875 A14 2.13919 -0.00000 0.00000 -0.00000 -0.00000 2.13919 A15 1.93450 0.00000 0.00000 -0.00000 -0.00000 1.93450 A16 1.87756 -0.00000 0.00000 -0.00000 -0.00000 1.87756 A17 1.91910 0.00000 0.00000 0.00000 0.00000 1.91910 A18 1.92570 0.00000 0.00000 0.00000 0.00000 1.92570 A19 1.88581 -0.00000 0.00000 -0.00000 -0.00000 1.88581 A20 1.92151 -0.00000 0.00000 -0.00000 -0.00000 1.92151 A21 1.83263 -0.00000 0.00000 -0.00000 -0.00000 1.83263 A22 1.94308 0.00000 0.00000 0.00000 0.00000 1.94308 A23 1.95931 -0.00000 0.00000 -0.00000 -0.00000 1.95931 A24 1.91532 0.00000 0.00000 0.00000 0.00000 1.91532 A25 1.97051 0.00000 0.00000 0.00000 0.00000 1.97051 A26 1.84495 -0.00000 0.00000 -0.00000 -0.00000 1.84494 A27 2.09276 0.00000 0.00000 0.00000 0.00000 2.09276 A28 2.11351 -0.00000 0.00000 -0.00000 -0.00000 2.11351 A29 2.07288 0.00000 0.00000 -0.00000 -0.00000 2.07288 A30 2.07531 -0.00000 0.00000 -0.00000 -0.00000 2.07531 A31 2.13493 0.00000 0.00000 0.00000 0.00000 2.13493 A32 2.07045 -0.00000 0.00000 -0.00000 -0.00000 2.07045 A33 2.06678 0.00000 0.00000 -0.00000 -0.00000 2.06678 A34 2.08972 0.00000 0.00000 0.00000 0.00000 2.08972 A35 2.12474 -0.00000 0.00000 -0.00000 -0.00000 2.12474 A36 2.05626 0.00000 0.00000 0.00000 0.00000 2.05626 A37 2.07205 -0.00000 0.00000 -0.00000 -0.00000 2.07205 A38 2.15264 0.00000 0.00000 0.00000 0.00000 2.15264 A39 2.11738 -0.00000 0.00000 -0.00000 -0.00000 2.11738 A40 2.05698 -0.00000 0.00000 -0.00000 -0.00000 2.05698 A41 2.11133 0.00000 0.00000 0.00000 0.00000 2.11133 A42 2.11337 0.00000 0.00000 0.00000 0.00000 2.11337 A43 2.22921 -0.00000 0.00000 -0.00000 -0.00000 2.22921 A44 2.04357 0.00000 0.00000 0.00000 0.00000 2.04357 A45 2.01020 0.00000 0.00000 0.00000 0.00000 2.01020 A46 1.96628 0.00000 0.00000 -0.00000 -0.00000 1.96628 A47 2.19193 -0.00000 0.00000 -0.00000 -0.00000 2.19193 A48 2.12377 0.00000 0.00000 0.00000 0.00000 2.12377 A49 1.94757 0.00000 0.00000 0.00000 0.00000 1.94758 A50 2.10236 -0.00000 0.00000 -0.00000 -0.00000 2.10236 A51 2.23321 0.00000 0.00000 0.00000 0.00000 2.23321 A52 1.99908 -0.00000 0.00000 -0.00000 -0.00000 1.99908 A53 2.09328 -0.00000 0.00000 -0.00000 -0.00000 2.09328 A54 2.19076 0.00000 0.00000 0.00000 0.00000 2.19076 A55 2.12246 -0.00000 0.00000 0.00000 0.00000 2.12246 A56 2.08037 -0.00000 0.00000 -0.00000 -0.00000 2.08037 A57 2.08036 0.00000 0.00000 -0.00000 -0.00000 2.08036 A58 2.10554 0.00000 0.00000 0.00000 0.00000 2.10554 A59 2.10441 0.00000 0.00000 0.00000 0.00000 2.10442 A60 2.07321 -0.00000 0.00000 -0.00000 -0.00000 2.07321 A61 2.08986 -0.00000 0.00000 0.00000 0.00000 2.08986 A62 2.10170 0.00000 0.00000 -0.00000 -0.00000 2.10170 A63 2.09162 0.00000 0.00000 0.00000 0.00000 2.09162 A64 2.09527 -0.00000 0.00000 -0.00000 -0.00000 2.09527 A65 2.09238 -0.00000 0.00000 0.00000 0.00000 2.09238 A66 2.09554 0.00000 0.00000 0.00000 0.00000 2.09554 A67 2.09022 -0.00000 0.00000 -0.00000 -0.00000 2.09022 A68 2.09117 0.00000 0.00000 0.00000 0.00000 2.09117 A69 2.10179 0.00000 0.00000 -0.00000 -0.00000 2.10179 A70 2.10512 0.00000 0.00000 0.00000 0.00000 2.10512 A71 2.07568 0.00000 0.00000 -0.00000 -0.00000 2.07568 A72 2.10239 -0.00000 0.00000 -0.00000 -0.00000 2.10239 A73 3.14039 0.00000 0.00000 0.00000 0.00000 3.14039 A74 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D1 -0.00331 0.00000 0.00000 0.00000 0.00000 -0.00331 D2 3.08612 0.00000 0.00000 0.00000 0.00000 3.08612 D3 -0.00231 -0.00000 0.00000 0.00000 0.00000 -0.00231 D4 3.13036 -0.00000 0.00000 0.00001 0.00001 3.13036 D5 -2.86312 0.00000 0.00000 0.00000 0.00000 -2.86312 D6 -0.79163 0.00000 0.00000 0.00000 0.00000 -0.79163 D7 1.27285 -0.00000 0.00000 -0.00000 -0.00000 1.27285 D8 0.00409 -0.00000 0.00000 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0.08882 -0.00000 0.00000 -0.00000 -0.00000 0.08882 D46 -3.02962 -0.00000 0.00000 -0.00000 -0.00000 -3.02962 D47 -1.97870 -0.00000 0.00000 -0.00000 -0.00000 -1.97871 D48 1.18604 -0.00000 0.00000 -0.00000 -0.00000 1.18604 D49 2.21045 -0.00000 0.00000 -0.00000 -0.00000 2.21045 D50 -0.90800 -0.00000 0.00000 -0.00000 -0.00000 -0.90800 D51 -3.07612 -0.00000 0.00000 -0.00000 -0.00000 -3.07612 D52 -0.01163 -0.00000 0.00000 -0.00000 -0.00000 -0.01163 D53 -0.02989 -0.00000 0.00000 -0.00000 -0.00000 -0.02989 D54 3.03459 0.00000 0.00000 0.00000 0.00000 3.03459 D55 0.05172 -0.00000 0.00000 0.00000 0.00000 0.05172 D56 3.13505 0.00000 0.00000 0.00000 0.00000 3.13505 D57 -2.99332 -0.00000 0.00000 0.00000 0.00000 -2.99332 D58 0.09000 0.00000 0.00000 0.00000 0.00000 0.09000 D59 3.13999 -0.00000 0.00000 -0.00000 -0.00000 3.13999 D60 -0.06866 -0.00000 0.00000 -0.00000 -0.00000 -0.06866 D61 0.07263 -0.00000 0.00000 -0.00000 -0.00000 0.07263 D62 -3.13603 -0.00000 0.00000 -0.00000 -0.00000 -3.13603 D63 -3.10264 0.00000 0.00000 0.00000 0.00000 -3.10264 D64 0.10828 0.00000 0.00000 0.00000 0.00000 0.10828 D65 0.10687 0.00000 0.00000 0.00000 0.00000 0.10687 D66 -2.96539 0.00000 0.00000 0.00000 0.00000 -2.96539 D67 -0.04617 -0.00000 0.00000 -0.00000 -0.00000 -0.04617 D68 3.02264 -0.00000 0.00000 -0.00000 -0.00000 3.02264 D69 3.03001 0.00000 0.00000 -0.00000 -0.00000 3.03001 D70 -0.05150 0.00000 0.00000 -0.00000 -0.00000 -0.05150 D71 0.09394 -0.00000 0.00000 0.00000 0.00000 0.09394 D72 -3.10423 -0.00000 0.00000 0.00000 0.00000 -3.10423 D73 -3.07043 -0.00000 0.00000 0.00000 0.00000 -3.07043 D74 0.01459 -0.00000 0.00000 0.00000 0.00000 0.01459 D75 0.00763 0.00000 0.00000 -0.00000 -0.00000 0.00762 D76 3.13737 -0.00000 0.00000 0.00000 0.00000 3.13738 D77 -3.12421 -0.00000 0.00000 -0.00001 -0.00001 -3.12421 D78 0.00554 -0.00000 0.00000 -0.00000 -0.00000 0.00554 D79 -3.06102 -0.00000 0.00000 -0.00005 -0.00005 -3.06108 D80 0.08042 -0.00000 0.00000 -0.00005 -0.00005 0.08037 D81 0.09300 -0.00000 0.00000 -0.00006 -0.00006 0.09295 D82 -3.04874 -0.00000 0.00000 -0.00006 -0.00006 -3.04880 D83 -3.13844 0.00000 0.00000 -0.00000 -0.00000 -3.13844 D84 0.01038 -0.00000 0.00000 -0.00001 -0.00001 0.01037 D85 0.00331 0.00000 0.00000 -0.00000 -0.00000 0.00330 D86 -3.13106 -0.00000 0.00000 -0.00001 -0.00001 -3.13107 D87 3.13867 0.00000 0.00000 0.00000 0.00000 3.13867 D88 -0.00176 -0.00000 0.00000 0.00000 0.00000 -0.00176 D89 -0.00307 0.00000 0.00000 0.00000 0.00000 -0.00307 D90 3.13968 -0.00000 0.00000 0.00000 0.00000 3.13969 D91 -0.00119 -0.00000 0.00000 0.00000 0.00000 -0.00119 D92 -3.14033 -0.00000 0.00000 -0.00000 -0.00000 -3.14033 D93 3.13330 0.00000 0.00000 0.00000 0.00000 3.13331 D94 -0.00583 0.00000 0.00000 0.00000 0.00000 -0.00583 D95 -0.00119 0.00000 0.00000 0.00000 0.00000 -0.00119 D96 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 D97 3.13796 0.00000 0.00000 0.00000 0.00000 3.13796 D98 -0.00250 0.00000 0.00000 0.00000 0.00000 -0.00250 D99 0.00142 0.00000 0.00000 -0.00000 -0.00000 0.00142 D100 -3.14100 0.00000 0.00000 -0.00000 -0.00000 -3.14100 D101 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D102 -0.00054 0.00000 0.00000 0.00000 0.00000 -0.00054 D103 0.00073 -0.00000 0.00000 -0.00000 -0.00000 0.00073 D104 3.14114 0.00000 0.00000 -0.00000 -0.00000 3.14114 D105 -3.14003 -0.00000 0.00000 -0.00000 -0.00000 -3.14003 D106 0.00038 0.00000 0.00000 -0.00000 -0.00000 0.00038 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=-5.990247D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230424 5.330084 7.763598 2 9 0 -0.203580 7.355428 1.467816 3 9 0 3.054932 10.102380 4.835540 4 8 0 2.795745 5.892482 5.092401 5 1 0 1.848585 5.713661 5.056490 6 7 0 4.825376 6.250012 1.486283 7 7 0 4.794778 8.246447 2.543003 8 7 0 4.713262 7.233243 3.433530 9 7 0 1.924306 7.702738 8.770838 10 7 0 -0.168175 9.200036 15.905342 11 6 0 4.864256 7.603939 1.395708 12 6 0 4.719670 6.055154 2.783237 13 6 0 4.478086 7.503270 4.826039 14 6 0 2.992692 7.285281 5.184378 15 6 0 2.086294 8.055939 4.170265 16 6 0 1.291248 7.347092 3.270550 17 6 0 0.557313 8.048031 2.330702 18 6 0 0.529599 9.442642 2.312420 19 6 0 1.357715 10.111254 3.179559 20 6 0 2.140998 9.441472 4.067297 21 6 0 2.641612 7.810411 6.510102 22 6 0 2.259318 7.094469 7.629693 23 6 0 1.765551 5.490817 9.380488 24 6 0 1.654981 6.829082 9.751420 25 6 0 1.266452 7.316553 11.080809 26 6 0 1.070454 6.442316 12.152842 27 6 0 0.701231 6.922705 13.394985 28 6 0 0.523252 8.296111 13.582259 29 6 0 0.719720 9.179047 12.516712 30 6 0 1.088514 8.688658 11.278698 31 6 0 0.141665 8.795878 14.864533 32 1 0 4.952239 8.129955 0.460008 33 1 0 4.647785 5.110996 3.294408 34 1 0 1.281012 6.268621 3.235137 35 1 0 -0.185323 9.941261 1.667081 36 1 0 2.660962 8.883477 6.635186 37 1 0 1.585632 4.618594 9.986066 38 1 0 1.211398 5.378265 12.027258 39 1 0 0.551795 6.243775 14.221562 40 1 0 0.581641 10.239933 12.665842 41 1 0 1.242863 9.360577 10.447630 42 1 0 4.763423 8.531822 5.012634 43 1 0 5.075300 6.832096 5.440655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.047216 0.000000 3 F 5.659342 5.431870 0.000000 4 O 2.787682 4.926842 4.225684 0.000000 5 H 2.760681 4.448074 4.556857 0.964561 0.000000 6 N 6.854540 5.149047 5.403030 4.153471 4.679246 7 N 6.506589 5.189752 3.424512 4.004587 4.627384 8 N 5.341908 5.296631 3.598283 2.868165 3.626225 9 N 2.595714 7.614634 4.745858 4.191340 4.214088 10 N 9.328333 14.554929 11.564737 11.689500 11.572368 11 C 7.256549 5.074438 4.620423 4.568738 5.105757 12 C 5.614808 5.259224 4.833564 3.010015 3.677965 13 C 4.289985 5.763463 2.963247 2.344325 3.189057 14 C 3.325090 4.902439 2.839298 1.409658 1.948159 15 C 4.512550 3.610743 2.359825 2.456462 2.515585 16 C 5.013766 2.341886 3.626484 2.774625 2.483607 17 C 6.301024 1.342844 4.090558 4.157398 3.813999 18 C 7.037135 2.367988 3.630247 5.046518 4.814036 19 C 6.680915 3.600317 2.371265 4.850251 4.806522 20 C 5.529390 4.075037 1.364650 3.751648 3.867892 21 C 2.809333 5.807475 2.868469 2.389997 2.671748 22 C 1.769695 6.640985 4.181844 2.858387 2.949017 23 C 1.690052 8.364486 6.601937 4.428354 4.330532 24 C 2.555302 8.505844 6.069615 4.887230 4.829494 25 C 3.984870 9.724820 7.068442 6.342534 6.261034 26 C 4.674190 10.799384 8.418855 7.288948 7.175976 27 C 6.048752 11.969264 9.429440 8.624457 8.503453 28 C 6.750450 12.172629 9.283162 9.111495 9.006347 29 C 6.299909 11.236377 8.081223 8.380441 8.302900 30 C 4.993988 9.985009 6.883291 7.000250 6.938601 31 C 8.173000 13.478357 10.524960 10.534155 10.421677 32 H 8.281906 5.310183 5.160961 5.578156 6.049694 33 H 5.085793 5.648864 5.461336 2.696953 3.362092 34 H 4.721143 2.551193 4.517277 2.425970 1.986819 35 H 8.016627 2.593563 4.534792 6.083765 5.787701 36 H 3.753036 6.102642 2.208996 3.368145 3.633176 37 H 2.421021 9.124260 7.665421 5.199531 5.056583 38 H 4.384009 10.835735 8.799812 7.132098 7.007860 39 H 6.734830 12.824367 10.452365 9.407460 9.271528 40 H 7.131417 11.590200 8.212778 9.008862 8.943966 41 H 4.942083 9.313961 5.943856 6.566399 6.536917 42 H 4.922907 6.214560 2.327436 3.293059 4.054656 43 H 3.968050 6.627511 3.891376 2.490086 3.436593 6 7 8 9 10 6 N 0.000000 7 N 2.259058 0.000000 8 N 2.184281 1.351394 0.000000 9 N 7.974419 6.879038 6.040328 0.000000 10 N 15.541797 14.286089 13.536720 7.584294 0.000000 11 C 1.357510 1.316787 2.076760 7.940126 15.440284 12 C 1.315764 2.205701 1.345666 6.810283 14.351688 13 C 3.584025 2.421747 1.437812 4.703511 12.133330 14 C 4.255163 3.338894 2.455308 3.765424 11.340037 15 C 4.238832 3.165464 2.849661 4.616954 12.004317 16 C 4.108193 3.689565 3.427784 5.548010 12.853065 17 C 4.707682 4.247417 4.376302 6.592667 13.642738 18 C 5.415633 4.435742 4.862239 6.832542 13.612981 19 C 5.459033 3.961832 4.427996 6.114276 12.849288 20 C 4.904379 3.285438 3.448837 5.019308 12.063577 21 C 5.695825 4.534769 3.753685 2.374247 9.904367 22 C 6.711128 5.799140 4.863012 1.335828 8.877640 23 C 8.500434 7.970001 6.862314 2.299885 7.750569 24 C 8.871258 7.989276 7.030801 1.340654 6.842227 25 C 10.288750 9.284822 8.388582 2.432668 5.374177 26 C 11.309814 10.463005 9.482722 3.708864 4.818763 27 C 12.620550 11.673686 10.743529 4.846349 3.499141 28 C 13.000286 11.836958 11.030983 5.046268 2.586864 29 C 12.128727 10.814376 10.111317 4.202629 3.503085 30 C 10.761158 9.499701 8.763771 2.821338 4.821474 31 C 14.401256 13.182316 12.410043 6.442506 1.158718 32 H 2.145581 2.092183 3.114969 8.855551 16.307116 33 H 2.144345 3.227579 2.127810 6.642721 14.104941 34 H 3.952386 4.091136 3.570742 5.754521 13.085390 35 H 6.226163 5.333014 5.869399 7.741117 14.257552 36 H 6.175032 4.658856 4.145577 2.549082 9.697423 37 H 9.241417 8.880266 7.717136 3.332180 7.687865 38 H 11.177341 10.536517 9.463412 4.063950 5.616822 39 H 13.433200 12.585799 11.605106 5.807129 3.477492 40 H 12.606003 11.144344 10.552065 4.838509 3.483958 41 H 10.139810 8.737306 8.109674 2.454470 5.639452 42 H 4.200672 2.486263 2.045090 4.782474 11.975736 43 H 4.004790 3.236583 2.078591 4.666572 11.941977 11 12 13 14 15 11 C 0.000000 12 C 2.084437 0.000000 13 C 3.453467 2.515639 0.000000 14 C 4.237725 3.203302 1.543477 0.000000 15 C 3.952157 3.586315 2.540896 1.563297 0.000000 16 C 4.043190 3.696033 3.549630 2.561537 1.394291 17 C 4.429581 4.636978 4.679309 3.828358 2.392036 18 C 4.796920 5.408645 5.066556 4.355362 2.792459 19 C 4.665252 5.283158 4.387390 3.831263 2.395129 20 C 4.234388 4.445842 3.129584 2.573405 1.390431 21 C 5.580305 4.613976 2.510586 1.468524 2.417333 22 C 6.775532 5.533682 3.598684 2.560042 3.594719 23 C 8.821790 7.250449 5.670169 4.725814 5.816284 24 C 8.984307 7.651592 5.716977 4.780739 5.730664 25 C 10.335761 9.075546 7.033605 6.144004 6.998175 26 C 11.465524 10.062612 8.149823 7.277711 8.207146 27 C 12.719179 11.380233 9.382352 8.532077 9.396706 28 C 12.955132 11.800453 9.640576 8.811602 9.543921 29 C 11.972255 10.977197 8.722385 7.906699 8.531828 30 C 10.635146 9.606950 7.384521 6.537285 7.205950 31 C 14.322459 13.207097 11.011210 10.203709 10.894791 32 H 1.077018 3.123504 4.436190 5.183914 4.688830 33 H 3.141129 1.076057 2.845640 3.322474 4.000132 34 H 4.243373 3.474788 3.778440 2.786214 2.171969 35 H 5.570903 6.356618 6.137605 5.433727 3.870479 36 H 5.826135 5.203383 2.912030 2.183832 2.662874 37 H 9.667260 7.985402 6.581301 5.669854 6.774183 38 H 11.459793 9.910503 8.188068 7.323574 8.346720 39 H 13.599629 12.175469 10.260504 9.418780 10.327982 40 H 12.341199 11.502241 9.172465 8.397348 8.899924 41 H 9.906440 9.041954 6.746743 5.922042 6.466743 42 H 3.735410 3.332568 1.083584 2.172291 2.846590 43 H 4.123334 2.791413 1.088527 2.146697 3.470712 16 17 18 19 20 16 C 0.000000 17 C 1.383217 0.000000 18 C 2.426819 1.395005 0.000000 19 C 2.766458 2.370251 1.372862 0.000000 20 C 2.396520 2.732307 2.382478 1.360228 0.000000 21 C 3.540175 4.676339 4.974465 4.246738 2.979642 22 C 4.472483 5.646717 6.064588 5.451383 4.267680 23 C 6.403285 7.595964 8.191586 7.743790 6.631639 24 C 6.511706 7.599854 7.964666 7.351896 6.274556 25 C 7.810358 8.809217 9.052505 8.381434 7.380343 26 C 8.930984 9.965745 10.301863 9.698630 8.690054 27 C 10.150488 11.122295 11.366740 10.721602 9.768464 28 C 10.383728 11.254344 11.328011 10.592792 9.719232 29 C 9.443210 10.249897 10.209467 9.405237 8.572136 30 C 8.122274 8.986613 9.015265 8.227533 7.326579 31 C 11.740570 12.563000 12.574750 11.821490 10.999747 32 H 4.681333 4.777194 4.971350 4.923627 4.757697 33 H 4.033242 5.127072 6.056973 5.986680 5.063039 34 H 1.079101 2.123215 3.389754 3.843800 3.391025 35 H 3.388375 2.139210 1.084526 2.167361 3.379733 36 H 3.944283 4.863321 4.851977 3.891946 2.678764 37 H 7.254621 8.451218 9.125321 8.749274 7.655091 38 H 8.975667 10.078625 10.552824 10.035157 8.985254 39 H 11.031263 12.026967 12.331298 11.727435 10.763825 40 H 9.856145 10.565044 10.384206 9.518846 8.775199 41 H 7.454324 8.250896 8.166831 7.307637 6.443745 42 H 4.061335 5.011804 5.103530 4.177753 2.932276 43 H 4.392451 5.618052 6.104441 5.448474 4.159938 21 22 23 24 25 21 C 0.000000 22 C 1.382826 0.000000 23 C 3.793035 2.425034 0.000000 24 C 3.527406 2.222022 1.393115 0.000000 25 C 4.798575 3.597958 2.544308 1.468283 0.000000 26 C 6.015042 4.722031 3.012384 2.501616 1.397126 27 C 7.207962 5.974591 4.393093 3.767489 2.414540 28 C 7.398565 6.315926 5.202679 4.255386 2.787317 29 C 6.453387 5.531617 4.953050 3.747518 2.414461 30 C 5.091457 4.150597 3.779917 2.472142 1.397675 31 C 8.775956 7.728012 6.605693 5.683515 4.215462 32 H 6.484191 7.728417 9.833361 9.944572 11.271559 33 H 4.653199 5.332320 6.744769 7.321318 8.770743 34 H 3.867007 4.577251 6.213300 6.551024 7.915361 35 H 5.998911 7.045086 9.116414 8.856010 9.880031 36 H 1.080505 2.085884 4.455175 3.865677 4.915635 37 H 4.835816 3.483720 1.076972 2.223989 2.929048 38 H 6.196762 4.835501 2.706501 2.735155 2.157721 39 H 8.141763 6.862365 5.047390 4.641311 3.394985 40 H 6.931031 6.170198 5.894854 4.613006 3.395210 41 H 4.456864 3.756221 4.048090 2.657633 2.139977 42 H 2.695353 3.896861 6.108444 5.917586 7.108335 43 H 2.832606 3.576378 5.317495 5.502843 6.823001 26 27 28 29 30 26 C 0.000000 27 C 1.382035 0.000000 28 C 2.404001 1.397495 0.000000 29 C 2.783004 2.421319 1.397700 0.000000 30 C 2.410499 2.783389 2.404165 1.381727 0.000000 31 C 3.708796 2.445703 1.428146 2.448107 3.710288 32 H 12.435382 13.669022 13.850523 12.821034 11.501503 33 H 9.645805 10.994510 11.532416 10.818024 9.445473 34 H 8.921881 10.197377 10.571086 9.743371 8.401935 35 H 11.125231 12.142545 12.049069 10.913962 9.776239 36 H 6.239672 7.306166 7.292231 6.200656 4.906399 37 H 2.878592 4.208542 5.252180 5.286938 4.299238 38 H 1.080668 2.125146 3.377189 3.863581 3.396197 39 H 2.141969 1.080049 2.149792 3.398608 3.863415 40 H 3.863159 3.398522 2.149807 1.080178 2.141855 41 H 3.384334 3.863093 3.387746 2.141899 1.079801 42 H 8.305818 9.452749 9.564156 8.548779 7.265886 43 H 7.825865 9.078108 9.441938 8.634225 7.309174 31 32 33 34 35 31 C 0.000000 32 H 15.201165 0.000000 33 H 12.951883 4.152184 0.000000 34 H 11.955250 4.964254 3.560727 0.000000 35 H 13.251097 5.579641 7.024143 4.254083 0.000000 36 H 8.606782 6.629522 5.416629 4.505782 5.822569 37 H 6.582871 10.696237 7.375468 6.956323 10.033573 38 H 4.568866 12.464628 9.388443 8.837363 11.406359 39 H 2.663615 14.570585 11.724462 11.010628 13.108384 40 H 2.667043 13.135316 11.430805 10.256639 11.029515 41 H 4.586999 10.725040 8.990051 7.847401 8.914873 42 H 10.885324 4.574227 3.829846 4.517606 6.137535 43 H 10.816962 5.148439 2.784122 4.424753 7.181986 36 37 38 39 40 36 H 0.000000 37 H 5.529373 0.000000 38 H 6.592586 2.209890 0.000000 39 H 8.304801 4.652898 2.449317 0.000000 40 H 6.521684 6.307825 4.943704 4.288407 0.000000 41 H 4.095529 4.776707 4.284276 4.943136 2.476075 42 H 2.678932 7.081436 8.471526 10.381586 8.886875 43 H 3.385866 6.143137 7.773461 9.895076 9.165678 41 42 43 41 H 0.000000 42 H 6.528427 0.000000 43 H 6.793422 1.780319 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3366378 0.0584630 0.0557307 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.4822332543 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.4469872744 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-47478.chk" B after Tr= 0.000047 -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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 375. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3142 519. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 375. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2860 534. Error on total polarization charges = 0.00602 SCF Done: E(RPW6B95D3) = -1756.79213802 A.U. after 5 cycles NFock= 5 Conv=0.42D-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 -0.000000567 -0.000000081 -0.000000172 2 9 -0.000000988 0.000001130 0.000000394 3 9 0.000000472 -0.000000110 0.000000036 4 8 -0.000000819 -0.000000045 -0.000000220 5 1 -0.000000915 0.000000227 -0.000000082 6 7 -0.000001330 -0.000000479 -0.000000532 7 7 -0.000000520 -0.000000542 -0.000000399 8 7 -0.000000695 -0.000000566 -0.000000436 9 7 0.000000349 -0.000000051 0.000000052 10 7 0.000002029 0.000000124 0.000000490 11 6 -0.000000934 -0.000000484 -0.000000452 12 6 -0.000001188 -0.000000530 -0.000000543 13 6 -0.000000385 -0.000000604 -0.000000399 14 6 -0.000000375 -0.000000177 -0.000000155 15 6 -0.000000341 0.000000224 0.000000015 16 6 -0.000000698 0.000000525 0.000000138 17 6 -0.000000610 0.000000855 0.000000301 18 6 -0.000000173 0.000000819 0.000000408 19 6 0.000000145 0.000000481 0.000000277 20 6 0.000000083 0.000000177 0.000000115 21 6 0.000000014 -0.000000140 -0.000000060 22 6 -0.000000024 -0.000000066 -0.000000068 23 6 -0.000000268 -0.000000051 -0.000000046 24 6 0.000000227 -0.000000029 0.000000008 25 6 0.000000627 -0.000000005 0.000000150 26 6 0.000000514 0.000000001 0.000000112 27 6 0.000000898 0.000000019 0.000000198 28 6 0.000001350 0.000000065 0.000000318 29 6 0.000001434 0.000000075 0.000000343 30 6 0.000001083 0.000000043 0.000000253 31 6 0.000001709 0.000000113 0.000000448 32 1 -0.000000912 -0.000000446 -0.000000433 33 1 -0.000001397 -0.000000549 -0.000000584 34 1 -0.000001035 0.000000537 0.000000054 35 1 -0.000000125 0.000001095 0.000000563 36 1 0.000000370 -0.000000139 0.000000005 37 1 -0.000000426 -0.000000029 -0.000000098 38 1 0.000000169 -0.000000048 0.000000010 39 1 0.000000807 0.000000018 0.000000188 40 1 0.000001802 0.000000114 0.000000449 41 1 0.000001148 0.000000052 0.000000268 42 1 -0.000000019 -0.000000697 -0.000000370 43 1 -0.000000486 -0.000000827 -0.000000544 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002029 RMS 0.000000593 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 0.000000013 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= 4.59D-11 DEPred=-5.99D-12 R=-7.67D+00 Trust test=-7.67D+00 RLast= 1.11D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 ITU= -1 0 0 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 0 0 1 1 0 -1 1 0 Eigenvalues --- 0.00092 0.00350 0.00555 0.00668 0.01091 Eigenvalues --- 0.01192 0.01460 0.01530 0.01619 0.01841 Eigenvalues --- 0.01854 0.01884 0.01977 0.02091 0.02121 Eigenvalues --- 0.02123 0.02147 0.02182 0.02188 0.02216 Eigenvalues --- 0.02228 0.02234 0.02254 0.02259 0.02291 Eigenvalues --- 0.02309 0.02373 0.02430 0.02508 0.02523 Eigenvalues --- 0.02591 0.03436 0.04325 0.05324 0.05455 Eigenvalues --- 0.05611 0.06238 0.06382 0.07214 0.07489 Eigenvalues --- 0.08111 0.08143 0.09307 0.12731 0.13095 Eigenvalues --- 0.15414 0.15733 0.15840 0.15914 0.15985 Eigenvalues --- 0.16001 0.16005 0.16010 0.16036 0.16126 Eigenvalues --- 0.16221 0.16622 0.19849 0.21644 0.22053 Eigenvalues --- 0.22868 0.23072 0.23320 0.23455 0.23662 Eigenvalues --- 0.23930 0.24325 0.24800 0.24913 0.24934 Eigenvalues --- 0.25175 0.25838 0.25889 0.26284 0.26678 Eigenvalues --- 0.27589 0.31349 0.32940 0.34239 0.34692 Eigenvalues --- 0.34927 0.35421 0.35517 0.35800 0.35862 Eigenvalues --- 0.35884 0.35948 0.35989 0.36069 0.36275 Eigenvalues --- 0.36453 0.36537 0.37110 0.38682 0.39770 Eigenvalues --- 0.40577 0.41175 0.41801 0.42301 0.43013 Eigenvalues --- 0.43800 0.44840 0.45065 0.46154 0.46342 Eigenvalues --- 0.46721 0.47255 0.47522 0.47663 0.49465 Eigenvalues --- 0.49907 0.51403 0.52343 0.52719 0.53617 Eigenvalues --- 0.53935 0.54461 0.54683 0.56081 0.57077 Eigenvalues --- 0.60953 0.67481 1.28701 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 93 92 91 90 89 88 87 86 85 84 RFO step: Lambda=-3.79485897D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.24683940D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002915 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34424 0.00000 0.00000 0.00000 0.00000 3.34424 R2 3.19374 0.00000 0.00000 0.00000 0.00000 3.19374 R3 2.53761 -0.00000 0.00000 0.00000 0.00000 2.53761 R4 2.57882 0.00000 0.00000 0.00000 0.00000 2.57882 R5 1.82276 0.00000 0.00000 0.00000 0.00000 1.82276 R6 2.66387 -0.00000 0.00000 -0.00000 -0.00000 2.66387 R7 2.56532 0.00000 0.00000 -0.00000 -0.00000 2.56532 R8 2.48643 -0.00000 0.00000 -0.00000 -0.00000 2.48643 R9 2.55376 -0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48837 0.00000 0.00000 0.00000 0.00000 2.48837 R11 2.54294 0.00000 0.00000 0.00000 0.00000 2.54294 R12 2.71707 -0.00000 0.00000 -0.00000 -0.00000 2.71707 R13 2.52435 0.00000 0.00000 0.00000 0.00000 2.52435 R14 2.53347 0.00000 0.00000 -0.00000 -0.00000 2.53347 R15 2.18966 -0.00000 0.00000 -0.00000 -0.00000 2.18966 R16 2.03527 0.00000 0.00000 0.00000 0.00000 2.03527 R17 2.03345 0.00000 0.00000 0.00000 0.00000 2.03345 R18 2.91675 -0.00000 0.00000 0.00000 0.00000 2.91675 R19 2.04768 -0.00000 0.00000 0.00000 0.00000 2.04768 R20 2.05702 0.00000 0.00000 0.00000 0.00000 2.05702 R21 2.95420 0.00000 0.00000 0.00000 0.00000 2.95420 R22 2.77511 0.00000 0.00000 -0.00000 -0.00000 2.77511 R23 2.63483 -0.00000 0.00000 -0.00000 -0.00000 2.63483 R24 2.62753 0.00000 0.00000 -0.00000 -0.00000 2.62753 R25 2.61390 -0.00000 0.00000 0.00000 0.00000 2.61390 R26 2.03921 -0.00000 0.00000 -0.00000 -0.00000 2.03921 R27 2.63618 -0.00000 0.00000 -0.00000 -0.00000 2.63618 R28 2.59433 -0.00000 0.00000 -0.00000 -0.00000 2.59433 R29 2.04946 -0.00000 0.00000 -0.00000 -0.00000 2.04946 R30 2.57046 0.00000 0.00000 0.00000 0.00000 2.57046 R31 2.61316 0.00000 0.00000 -0.00000 -0.00000 2.61316 R32 2.04186 0.00000 0.00000 -0.00000 -0.00000 2.04186 R33 2.63261 0.00000 0.00000 -0.00000 -0.00000 2.63261 R34 2.03518 0.00000 0.00000 0.00000 0.00000 2.03518 R35 2.77465 0.00000 0.00000 -0.00000 -0.00000 2.77465 R36 2.64018 0.00000 0.00000 -0.00000 -0.00000 2.64018 R37 2.64122 0.00000 0.00000 -0.00000 -0.00000 2.64122 R38 2.61167 0.00000 0.00000 0.00000 0.00000 2.61167 R39 2.04217 0.00000 0.00000 0.00000 0.00000 2.04217 R40 2.64088 0.00000 0.00000 -0.00000 -0.00000 2.64088 R41 2.04100 0.00000 0.00000 0.00000 0.00000 2.04100 R42 2.64127 0.00000 0.00000 0.00000 0.00000 2.64127 R43 2.69881 0.00000 0.00000 0.00000 0.00000 2.69881 R44 2.61109 0.00000 0.00000 0.00000 0.00000 2.61109 R45 2.04124 0.00000 0.00000 0.00000 0.00000 2.04124 R46 2.04053 0.00000 0.00000 0.00000 0.00000 2.04053 A1 1.55286 0.00000 0.00000 0.00000 0.00000 1.55286 A2 1.89948 -0.00000 0.00000 -0.00000 -0.00000 1.89948 A3 1.78828 -0.00000 0.00000 0.00000 0.00000 1.78828 A4 1.78391 -0.00000 0.00000 0.00000 0.00000 1.78391 A5 1.91521 -0.00000 0.00000 -0.00000 -0.00000 1.91521 A6 2.10281 0.00000 0.00000 -0.00000 -0.00000 2.10281 A7 2.25650 -0.00000 0.00000 0.00000 0.00000 2.25650 A8 1.95894 0.00000 0.00000 -0.00000 -0.00000 1.95894 A9 2.01197 0.00000 0.00000 0.00000 0.00000 2.01197 A10 2.15007 -0.00000 0.00000 0.00000 0.00000 2.15007 A11 2.12112 -0.00000 0.00000 -0.00000 -0.00000 2.12112 A12 1.92524 0.00000 0.00000 -0.00000 -0.00000 1.92524 A13 2.21875 -0.00000 0.00000 -0.00000 -0.00000 2.21875 A14 2.13919 0.00000 0.00000 0.00000 0.00000 2.13919 A15 1.93450 -0.00000 0.00000 -0.00000 -0.00000 1.93450 A16 1.87756 0.00000 0.00000 0.00000 0.00000 1.87756 A17 1.91910 -0.00000 0.00000 -0.00000 -0.00000 1.91910 A18 1.92570 0.00000 0.00000 -0.00000 -0.00000 1.92570 A19 1.88581 0.00000 0.00000 0.00000 0.00000 1.88581 A20 1.92151 -0.00000 0.00000 0.00000 0.00000 1.92151 A21 1.83263 -0.00000 0.00000 -0.00000 -0.00000 1.83263 A22 1.94308 0.00000 0.00000 -0.00000 -0.00000 1.94308 A23 1.95931 0.00000 0.00000 -0.00000 -0.00000 1.95931 A24 1.91532 0.00000 0.00000 -0.00000 -0.00000 1.91532 A25 1.97051 0.00000 0.00000 -0.00000 -0.00000 1.97051 A26 1.84494 -0.00000 0.00000 0.00000 0.00000 1.84495 A27 2.09276 0.00000 0.00000 -0.00000 -0.00000 2.09276 A28 2.11351 0.00000 0.00000 0.00000 0.00000 2.11351 A29 2.07288 -0.00000 0.00000 0.00000 0.00000 2.07288 A30 2.07531 -0.00000 0.00000 0.00000 0.00000 2.07531 A31 2.13493 0.00000 0.00000 -0.00000 -0.00000 2.13493 A32 2.07045 -0.00000 0.00000 0.00000 0.00000 2.07045 A33 2.06678 -0.00000 0.00000 -0.00000 -0.00000 2.06678 A34 2.08972 -0.00000 0.00000 -0.00000 -0.00000 2.08972 A35 2.12474 0.00000 0.00000 0.00000 0.00000 2.12474 A36 2.05626 -0.00000 0.00000 -0.00000 -0.00000 2.05626 A37 2.07205 0.00000 0.00000 0.00000 0.00000 2.07205 A38 2.15264 -0.00000 0.00000 -0.00000 -0.00000 2.15264 A39 2.11738 0.00000 0.00000 0.00000 0.00000 2.11738 A40 2.05698 0.00000 0.00000 0.00000 0.00000 2.05698 A41 2.11133 -0.00000 0.00000 -0.00000 -0.00000 2.11133 A42 2.11337 -0.00000 0.00000 -0.00000 -0.00000 2.11337 A43 2.22921 0.00000 0.00000 0.00000 0.00000 2.22921 A44 2.04357 -0.00000 0.00000 -0.00000 -0.00000 2.04357 A45 2.01020 -0.00000 0.00000 -0.00000 -0.00000 2.01020 A46 1.96628 -0.00000 0.00000 0.00000 0.00000 1.96628 A47 2.19193 0.00000 0.00000 0.00000 0.00000 2.19193 A48 2.12377 -0.00000 0.00000 -0.00000 -0.00000 2.12377 A49 1.94758 -0.00000 0.00000 -0.00000 -0.00000 1.94758 A50 2.10236 0.00000 0.00000 0.00000 0.00000 2.10236 A51 2.23321 0.00000 0.00000 -0.00000 -0.00000 2.23321 A52 1.99908 0.00000 0.00000 0.00000 0.00000 1.99908 A53 2.09328 0.00000 0.00000 0.00000 0.00000 2.09328 A54 2.19076 -0.00000 0.00000 -0.00000 -0.00000 2.19076 A55 2.12246 0.00000 0.00000 -0.00000 -0.00000 2.12246 A56 2.08037 -0.00000 0.00000 0.00000 0.00000 2.08037 A57 2.08036 -0.00000 0.00000 0.00000 0.00000 2.08036 A58 2.10554 0.00000 0.00000 -0.00000 -0.00000 2.10554 A59 2.10442 -0.00000 0.00000 -0.00000 -0.00000 2.10442 A60 2.07321 -0.00000 0.00000 0.00000 0.00000 2.07321 A61 2.08986 0.00000 0.00000 -0.00000 -0.00000 2.08986 A62 2.10170 0.00000 0.00000 0.00000 0.00000 2.10170 A63 2.09162 -0.00000 0.00000 -0.00000 -0.00000 2.09162 A64 2.09527 -0.00000 0.00000 0.00000 0.00000 2.09527 A65 2.09238 -0.00000 0.00000 -0.00000 -0.00000 2.09238 A66 2.09554 0.00000 0.00000 -0.00000 -0.00000 2.09554 A67 2.09022 0.00000 0.00000 -0.00000 -0.00000 2.09022 A68 2.09117 -0.00000 0.00000 -0.00000 -0.00000 2.09117 A69 2.10179 0.00000 0.00000 0.00000 0.00000 2.10179 A70 2.10512 -0.00000 0.00000 -0.00000 -0.00000 2.10512 A71 2.07568 -0.00000 0.00000 0.00000 0.00000 2.07568 A72 2.10239 0.00000 0.00000 0.00000 0.00000 2.10239 A73 3.14039 -0.00000 0.00000 -0.00000 -0.00000 3.14039 A74 3.14133 0.00000 0.00000 -0.00000 -0.00000 3.14133 D1 -0.00331 -0.00000 0.00000 -0.00000 -0.00000 -0.00331 D2 3.08612 -0.00000 0.00000 -0.00000 -0.00000 3.08612 D3 -0.00231 0.00000 0.00000 -0.00000 -0.00000 -0.00231 D4 3.13036 0.00000 0.00000 -0.00000 -0.00000 3.13036 D5 -2.86312 0.00000 0.00000 0.00000 0.00000 -2.86312 D6 -0.79163 0.00000 0.00000 -0.00000 -0.00000 -0.79163 D7 1.27285 0.00000 0.00000 0.00000 0.00000 1.27285 D8 0.00408 0.00000 0.00000 0.00000 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-3.04880 0.00000 0.00000 0.00005 0.00005 -3.04875 D83 -3.13844 -0.00000 0.00000 0.00000 0.00000 -3.13844 D84 0.01037 0.00000 0.00000 0.00000 0.00000 0.01038 D85 0.00330 -0.00000 0.00000 0.00000 0.00000 0.00331 D86 -3.13107 0.00000 0.00000 0.00001 0.00001 -3.13106 D87 3.13867 -0.00000 0.00000 -0.00000 -0.00000 3.13867 D88 -0.00176 0.00000 0.00000 -0.00000 -0.00000 -0.00176 D89 -0.00307 -0.00000 0.00000 -0.00000 -0.00000 -0.00307 D90 3.13969 0.00000 0.00000 -0.00000 -0.00000 3.13968 D91 -0.00119 0.00000 0.00000 -0.00000 -0.00000 -0.00119 D92 -3.14033 0.00000 0.00000 0.00000 0.00000 -3.14033 D93 3.13331 0.00000 0.00000 -0.00000 -0.00000 3.13330 D94 -0.00583 -0.00000 0.00000 -0.00000 -0.00000 -0.00583 D95 -0.00119 -0.00000 0.00000 -0.00000 -0.00000 -0.00119 D96 3.14154 -0.00000 0.00000 -0.00000 -0.00000 3.14154 D97 3.13796 -0.00000 0.00000 -0.00000 -0.00000 3.13796 D98 -0.00250 -0.00000 0.00000 -0.00000 -0.00000 -0.00250 D99 0.00142 -0.00000 0.00000 0.00000 0.00000 0.00142 D100 -3.14100 -0.00000 0.00000 0.00000 0.00000 -3.14100 D101 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D102 -0.00054 -0.00000 0.00000 -0.00000 -0.00000 -0.00054 D103 0.00073 0.00000 0.00000 0.00000 0.00000 0.00073 D104 3.14114 -0.00000 0.00000 0.00000 0.00000 3.14114 D105 -3.14003 0.00000 0.00000 0.00000 0.00000 -3.14003 D106 0.00038 -0.00000 0.00000 0.00000 0.00000 0.00038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000178 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-4.794759D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230408 5.330083 7.763595 2 9 0 -0.203576 7.355451 1.467810 3 9 0 3.054946 10.102379 4.835543 4 8 0 2.795732 5.892481 5.092399 5 1 0 1.848571 5.713667 5.056486 6 7 0 4.825370 6.250002 1.486284 7 7 0 4.794785 8.246435 2.543006 8 7 0 4.713261 7.233232 3.433532 9 7 0 1.924305 7.702738 8.770838 10 7 0 -0.168172 9.200032 15.905345 11 6 0 4.864260 7.603929 1.395711 12 6 0 4.719662 6.055143 2.783238 13 6 0 4.478084 7.503259 4.826041 14 6 0 2.992688 7.285279 5.184377 15 6 0 2.086297 8.055945 4.170263 16 6 0 1.291248 7.347104 3.270546 17 6 0 0.557320 8.048049 2.330697 18 6 0 0.529615 9.442659 2.312417 19 6 0 1.357733 10.111265 3.179558 20 6 0 2.141010 9.441477 4.067297 21 6 0 2.641610 7.810410 6.510102 22 6 0 2.259312 7.094468 7.629692 23 6 0 1.765538 5.490817 9.380486 24 6 0 1.654976 6.829082 9.751420 25 6 0 1.266451 7.316553 11.080809 26 6 0 1.070504 6.442321 12.152855 27 6 0 0.701283 6.922708 13.394999 28 6 0 0.523253 8.296110 13.582261 29 6 0 0.719670 9.179042 12.516701 30 6 0 1.088463 8.688654 11.278686 31 6 0 0.141668 8.795875 14.864536 32 1 0 4.952248 8.129945 0.460012 33 1 0 4.647770 5.110985 3.294408 34 1 0 1.281005 6.268633 3.235131 35 1 0 -0.185302 9.941283 1.667076 36 1 0 2.660967 8.883475 6.635187 37 1 0 1.585610 4.618595 9.986063 38 1 0 1.211492 5.378273 12.027281 39 1 0 0.551888 6.243782 14.221586 40 1 0 0.581552 10.239924 12.665822 41 1 0 1.242774 9.360569 10.447609 42 1 0 4.763428 8.531809 5.012638 43 1 0 5.075293 6.832081 5.440658 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.047220 0.000000 3 F 5.659342 5.431870 0.000000 4 O 2.787682 4.926842 4.225684 0.000000 5 H 2.760683 4.448074 4.556857 0.964561 0.000000 6 N 6.854539 5.149045 5.403031 4.153470 4.679245 7 N 6.506588 5.189750 3.424514 4.004587 4.627383 8 N 5.341907 5.296630 3.598284 2.868164 3.626225 9 N 2.595714 7.614638 4.745858 4.191340 4.214090 10 N 9.328332 14.554936 11.564740 11.689500 11.572369 11 C 7.256549 5.074436 4.620424 4.568738 5.105756 12 C 5.614806 5.259223 4.833565 3.010014 3.677965 13 C 4.289984 5.763463 2.963248 2.344325 3.189057 14 C 3.325090 4.902439 2.839298 1.409658 1.948159 15 C 4.512551 3.610743 2.359825 2.456462 2.515585 16 C 5.013769 2.341886 3.626484 2.774625 2.483608 17 C 6.301027 1.342844 4.090558 4.157397 3.814000 18 C 7.037139 2.367988 3.630247 5.046518 4.814036 19 C 6.680917 3.600317 2.371265 4.850251 4.806522 20 C 5.529391 4.075037 1.364651 3.751648 3.867892 21 C 2.809333 5.807476 2.868469 2.389997 2.671749 22 C 1.769695 6.640988 4.181845 2.858387 2.949018 23 C 1.690052 8.364491 6.601937 4.428355 4.330534 24 C 2.555302 8.505850 6.069615 4.887230 4.829496 25 C 3.984870 9.724827 7.068443 6.342534 6.261036 26 C 4.674190 10.799411 8.418853 7.288949 7.175985 27 C 6.048751 11.969289 9.429439 8.624457 8.503461 28 C 6.750449 12.172635 9.283164 9.111495 9.006348 29 C 6.299908 11.236364 8.081229 8.380440 8.302894 30 C 4.993987 9.984993 6.883296 7.000250 6.938594 31 C 8.172999 13.478364 10.524962 10.534155 10.421677 32 H 8.281906 5.310181 5.160962 5.578155 6.049694 33 H 5.085791 5.648862 5.461337 2.696952 3.362091 34 H 4.721146 2.551193 4.517277 2.425969 1.986819 35 H 8.016630 2.593563 4.534792 6.083765 5.787701 36 H 3.753036 6.102643 2.208996 3.368145 3.633176 37 H 2.421021 9.124265 7.665421 5.199532 5.056585 38 H 4.384008 10.835778 8.799806 7.132097 7.007876 39 H 6.734829 12.824404 10.452362 9.407460 9.271540 40 H 7.131416 11.590173 8.212787 9.008862 8.943955 41 H 4.942082 9.313926 5.943865 6.566398 6.536902 42 H 4.922906 6.214559 2.327437 3.293059 4.054656 43 H 3.968048 6.627510 3.891377 2.490086 3.436593 6 7 8 9 10 6 N 0.000000 7 N 2.259058 0.000000 8 N 2.184281 1.351394 0.000000 9 N 7.974418 6.879038 6.040327 0.000000 10 N 15.541797 14.286091 13.536720 7.584295 0.000000 11 C 1.357510 1.316787 2.076760 7.940126 15.440285 12 C 1.315764 2.205701 1.345666 6.810282 14.351687 13 C 3.584025 2.421747 1.437812 4.703510 12.133330 14 C 4.255163 3.338895 2.455308 3.765424 11.340038 15 C 4.238832 3.165464 2.849661 4.616956 12.004320 16 C 4.108192 3.689564 3.427784 5.548013 12.853069 17 C 4.707681 4.247415 4.376302 6.592671 13.642744 18 C 5.415632 4.435741 4.862238 6.832547 13.612989 19 C 5.459033 3.961832 4.427996 6.114280 12.849294 20 C 4.904379 3.285439 3.448838 5.019310 12.063581 21 C 5.695825 4.534769 3.753685 2.374247 9.904368 22 C 6.711128 5.799140 4.863011 1.335828 8.877641 23 C 8.500433 7.970000 6.862313 2.299885 7.750567 24 C 8.871257 7.989275 7.030800 1.340654 6.842227 25 C 10.288748 9.284821 8.388580 2.432668 5.374177 26 C 11.309807 10.462996 9.482710 3.708863 4.818763 27 C 12.620544 11.673678 10.743520 4.846348 3.499142 28 C 13.000285 11.836959 11.030982 5.046268 2.586864 29 C 12.128733 10.814385 10.111326 4.202631 3.503085 30 C 10.761163 9.499710 8.763781 2.821340 4.821474 31 C 14.401255 13.182317 12.410043 6.442507 1.158718 32 H 2.145581 2.092183 3.114969 8.855551 16.307118 33 H 2.144345 3.227579 2.127810 6.642720 14.104939 34 H 3.952384 4.091135 3.570741 5.754524 13.085393 35 H 6.226161 5.333013 5.869398 7.741122 14.257561 36 H 6.175032 4.658857 4.145577 2.549081 9.697425 37 H 9.241416 8.880266 7.717136 3.332180 7.687862 38 H 11.177327 10.536499 9.463391 4.063946 5.616823 39 H 13.433190 12.585787 11.605091 5.807128 3.477492 40 H 12.606012 11.144359 10.552080 4.838512 3.483958 41 H 10.139821 8.737324 8.109693 2.454475 5.639452 42 H 4.200672 2.486263 2.045090 4.782473 11.975736 43 H 4.004791 3.236583 2.078591 4.666569 11.941976 11 12 13 14 15 11 C 0.000000 12 C 2.084437 0.000000 13 C 3.453467 2.515639 0.000000 14 C 4.237725 3.203301 1.543477 0.000000 15 C 3.952156 3.586315 2.540896 1.563297 0.000000 16 C 4.043189 3.696032 3.549629 2.561537 1.394291 17 C 4.429579 4.636977 4.679308 3.828358 2.392036 18 C 4.796918 5.408644 5.066556 4.355362 2.792459 19 C 4.665252 5.283158 4.387390 3.831263 2.395129 20 C 4.234389 4.445842 3.129584 2.573405 1.390430 21 C 5.580305 4.613976 2.510585 1.468524 2.417334 22 C 6.775531 5.533681 3.598683 2.560042 3.594721 23 C 8.821789 7.250447 5.670167 4.725814 5.816286 24 C 8.984306 7.651590 5.716975 4.780739 5.730666 25 C 10.335760 9.075544 7.033603 6.144004 6.998177 26 C 11.465516 10.062602 8.149809 7.277709 8.207154 27 C 12.719173 11.380224 9.382340 8.532075 9.396714 28 C 12.955132 11.800452 9.640575 8.811602 9.543924 29 C 11.972261 10.977203 8.722395 7.906701 8.531825 30 C 10.635153 9.606957 7.384532 6.537288 7.205947 31 C 14.322460 13.207096 11.011210 10.203710 10.894794 32 H 1.077018 3.123504 4.436190 5.183914 4.688830 33 H 3.141129 1.076057 2.845640 3.322474 4.000132 34 H 4.243371 3.474787 3.778440 2.786214 2.171969 35 H 5.570901 6.356616 6.137604 5.433727 3.870479 36 H 5.826135 5.203383 2.912030 2.183832 2.662875 37 H 9.667260 7.985401 6.581300 5.669855 6.774185 38 H 11.459779 9.910486 8.188042 7.323569 8.346731 39 H 13.599619 12.175456 10.260485 9.418777 10.327993 40 H 12.341210 11.502252 9.172484 8.397352 8.899918 41 H 9.906453 9.041967 6.746766 5.922047 6.466734 42 H 3.735410 3.332568 1.083584 2.172291 2.846589 43 H 4.123334 2.791413 1.088527 2.146697 3.470712 16 17 18 19 20 16 C 0.000000 17 C 1.383217 0.000000 18 C 2.426819 1.395005 0.000000 19 C 2.766457 2.370251 1.372861 0.000000 20 C 2.396520 2.732306 2.382478 1.360228 0.000000 21 C 3.540176 4.676340 4.974467 4.246739 2.979643 22 C 4.472485 5.646719 6.064591 5.451385 4.267681 23 C 6.403289 7.595969 8.191591 7.743794 6.631641 24 C 6.511710 7.599859 7.964671 7.351900 6.274558 25 C 7.810362 8.809223 9.052511 8.381438 7.380346 26 C 8.931000 9.965766 10.301884 9.698644 8.690061 27 C 10.150503 11.122315 11.366761 10.721616 9.768471 28 C 10.383732 11.254349 11.328018 10.592798 9.719235 29 C 9.443203 10.249887 10.209458 9.405233 8.572136 30 C 8.122265 8.986601 9.015255 8.227527 7.326577 31 C 11.740574 12.563006 12.574758 11.821496 10.999752 32 H 4.681332 4.777192 4.971349 4.923627 4.757698 33 H 4.033241 5.127071 6.056972 5.986680 5.063039 34 H 1.079101 2.123215 3.389754 3.843800 3.391025 35 H 3.388375 2.139210 1.084526 2.167361 3.379733 36 H 3.944284 4.863322 4.851978 3.891948 2.678764 37 H 7.254624 8.451222 9.125325 8.749278 7.655093 38 H 8.975692 10.078659 10.552856 10.035178 8.985264 39 H 11.031285 12.026997 12.331327 11.727455 10.763835 40 H 9.856130 10.565023 10.384187 9.518835 8.775196 41 H 7.454302 8.250868 8.166804 7.307621 6.443737 42 H 4.061335 5.011803 5.103529 4.177753 2.932275 43 H 4.392451 5.618052 6.104441 5.448474 4.159938 21 22 23 24 25 21 C 0.000000 22 C 1.382826 0.000000 23 C 3.793036 2.425034 0.000000 24 C 3.527406 2.222022 1.393115 0.000000 25 C 4.798575 3.597958 2.544307 1.468283 0.000000 26 C 6.015040 4.722029 3.012384 2.501616 1.397126 27 C 7.207961 5.974590 4.393093 3.767488 2.414540 28 C 7.398566 6.315926 5.202677 4.255386 2.787317 29 C 6.453390 5.531619 4.953048 3.747518 2.414461 30 C 5.091461 4.150599 3.779914 2.472142 1.397675 31 C 8.775957 7.728012 6.605692 5.683514 4.215462 32 H 6.484192 7.728417 9.833360 9.944572 11.271559 33 H 4.653198 5.332318 6.744766 7.321316 8.770740 34 H 3.867008 4.577253 6.213304 6.551028 7.915365 35 H 5.998912 7.045089 9.116420 8.856017 9.880039 36 H 1.080505 2.085884 4.455175 3.865676 4.915635 37 H 4.835817 3.483720 1.076972 2.223988 2.929046 38 H 6.196756 4.835498 2.706502 2.735154 2.157721 39 H 8.141760 6.862364 5.047390 4.641311 3.394985 40 H 6.931037 6.170201 5.894851 4.613006 3.395210 41 H 4.456871 3.756224 4.048088 2.657634 2.139977 42 H 2.695352 3.896860 6.108443 5.917584 7.108333 43 H 2.832605 3.576376 5.317491 5.502839 6.822997 26 27 28 29 30 26 C 0.000000 27 C 1.382035 0.000000 28 C 2.404001 1.397495 0.000000 29 C 2.783004 2.421319 1.397700 0.000000 30 C 2.410499 2.783389 2.404165 1.381727 0.000000 31 C 3.708796 2.445703 1.428147 2.448107 3.710288 32 H 12.435376 13.669017 13.850525 12.821041 11.501509 33 H 9.645794 10.994500 11.532413 10.818029 9.445479 34 H 8.921898 10.197392 10.571090 9.743363 8.401925 35 H 11.125257 12.142570 12.049078 10.913952 9.776227 36 H 6.239668 7.306164 7.292232 6.200662 4.906404 37 H 2.878593 4.208541 5.252176 5.286933 4.299234 38 H 1.080668 2.125146 3.377189 3.863582 3.396197 39 H 2.141969 1.080049 2.149792 3.398608 3.863415 40 H 3.863159 3.398522 2.149807 1.080178 2.141855 41 H 3.384334 3.863093 3.387746 2.141900 1.079801 42 H 8.305802 9.452735 9.564156 8.548793 7.265902 43 H 7.825844 9.078090 9.441935 8.634238 7.309189 31 32 33 34 35 31 C 0.000000 32 H 15.201167 0.000000 33 H 12.951881 4.152184 0.000000 34 H 11.955254 4.964252 3.560725 0.000000 35 H 13.251106 5.579639 7.024142 4.254083 0.000000 36 H 8.606784 6.629523 5.416629 4.505782 5.822571 37 H 6.582867 10.696237 7.375467 6.956327 10.033578 38 H 4.568867 12.464616 9.388424 8.837390 11.406399 39 H 2.663615 14.570577 11.724448 11.010650 13.108421 40 H 2.667043 13.135327 11.430815 10.256623 11.029491 41 H 4.586999 10.725052 8.990063 7.847380 8.914841 42 H 10.885325 4.574227 3.829847 4.517606 6.137534 43 H 10.816960 5.148439 2.784122 4.424753 7.181985 36 37 38 39 40 36 H 0.000000 37 H 5.529373 0.000000 38 H 6.592578 2.209897 0.000000 39 H 8.304796 4.652899 2.449318 0.000000 40 H 6.521693 6.307819 4.943704 4.288407 0.000000 41 H 4.095540 4.776702 4.284276 4.943136 2.476075 42 H 2.678932 7.081435 8.471496 10.381564 8.886899 43 H 3.385866 6.143135 7.773423 9.895049 9.165702 41 42 43 41 H 0.000000 42 H 6.528458 0.000000 43 H 6.793454 1.780319 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3366380 0.0584630 0.0557306 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.4821376590 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.4468916789 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-47478.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= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 740. Iteration 1 A*A^-1 deviation from orthogonality is 1.71D-15 for 2688 2461. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 89. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2477 1690. Error on total polarization charges = 0.00602 SCF Done: E(RPW6B95D3) = -1756.79213802 A.U. after 5 cycles NFock= 5 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 -0.000000574 -0.000000090 -0.000000160 2 9 -0.000000982 0.000001116 0.000000383 3 9 0.000000475 -0.000000135 0.000000050 4 8 -0.000000886 -0.000000092 -0.000000211 5 1 -0.000000882 0.000000217 -0.000000072 6 7 -0.000001356 -0.000000476 -0.000000539 7 7 -0.000000544 -0.000000545 -0.000000405 8 7 -0.000000695 -0.000000562 -0.000000458 9 7 0.000000349 -0.000000038 0.000000013 10 7 0.000002023 0.000000132 0.000000505 11 6 -0.000000898 -0.000000475 -0.000000456 12 6 -0.000001171 -0.000000541 -0.000000536 13 6 -0.000000400 -0.000000589 -0.000000395 14 6 -0.000000330 -0.000000113 -0.000000191 15 6 -0.000000309 0.000000151 0.000000087 16 6 -0.000000680 0.000000527 0.000000136 17 6 -0.000000631 0.000000804 0.000000296 18 6 -0.000000186 0.000000856 0.000000409 19 6 0.000000157 0.000000532 0.000000283 20 6 0.000000085 0.000000192 0.000000110 21 6 -0.000000013 -0.000000101 -0.000000097 22 6 -0.000000069 -0.000000084 0.000000002 23 6 -0.000000232 -0.000000040 -0.000000080 24 6 0.000000248 -0.000000056 0.000000033 25 6 0.000000602 -0.000000001 0.000000136 26 6 0.000000516 -0.000000025 0.000000102 27 6 0.000000863 0.000000007 0.000000203 28 6 0.000001342 0.000000074 0.000000335 29 6 0.000001464 0.000000094 0.000000353 30 6 0.000001095 0.000000057 0.000000255 31 6 0.000001727 0.000000095 0.000000410 32 1 -0.000000916 -0.000000448 -0.000000428 33 1 -0.000001389 -0.000000535 -0.000000586 34 1 -0.000001040 0.000000532 0.000000060 35 1 -0.000000134 0.000001092 0.000000565 36 1 0.000000368 -0.000000135 0.000000005 37 1 -0.000000419 -0.000000016 -0.000000117 38 1 0.000000144 -0.000000035 0.000000013 39 1 0.000000798 0.000000017 0.000000172 40 1 0.000001818 0.000000110 0.000000446 41 1 0.000001167 0.000000052 0.000000282 42 1 -0.000000016 -0.000000706 -0.000000375 43 1 -0.000000489 -0.000000820 -0.000000537 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002023 RMS 0.000000593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000074 RMS 0.000000016 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= -7.28D-12 DEPred=-4.79D-12 R= 1.52D+00 Trust test= 1.52D+00 RLast= 9.77D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 ITU= -1 -1 0 0 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 0 0 1 1 0 -1 1 0 Eigenvalues --- 0.00083 0.00368 0.00552 0.00672 0.01096 Eigenvalues --- 0.01195 0.01462 0.01527 0.01619 0.01842 Eigenvalues --- 0.01849 0.01884 0.01976 0.02092 0.02121 Eigenvalues --- 0.02124 0.02133 0.02182 0.02188 0.02215 Eigenvalues --- 0.02228 0.02233 0.02254 0.02259 0.02285 Eigenvalues --- 0.02309 0.02374 0.02431 0.02508 0.02523 Eigenvalues --- 0.02589 0.03435 0.04326 0.05335 0.05454 Eigenvalues --- 0.05611 0.06253 0.06384 0.07233 0.07497 Eigenvalues --- 0.08114 0.08144 0.09309 0.12730 0.13095 Eigenvalues --- 0.15417 0.15738 0.15844 0.15913 0.15985 Eigenvalues --- 0.16001 0.16005 0.16010 0.16037 0.16128 Eigenvalues --- 0.16222 0.16614 0.19851 0.21682 0.22053 Eigenvalues --- 0.22871 0.23073 0.23315 0.23451 0.23659 Eigenvalues --- 0.23930 0.24319 0.24800 0.24916 0.24935 Eigenvalues --- 0.25175 0.25839 0.25889 0.26285 0.26669 Eigenvalues --- 0.27591 0.31372 0.32940 0.34224 0.34692 Eigenvalues --- 0.34926 0.35422 0.35518 0.35801 0.35862 Eigenvalues --- 0.35884 0.35949 0.35989 0.36070 0.36275 Eigenvalues --- 0.36454 0.36538 0.37103 0.38706 0.39756 Eigenvalues --- 0.40601 0.41176 0.41799 0.42299 0.43013 Eigenvalues --- 0.43795 0.44836 0.45067 0.46153 0.46340 Eigenvalues --- 0.46715 0.47255 0.47529 0.47662 0.49458 Eigenvalues --- 0.49907 0.51412 0.52340 0.52716 0.53637 Eigenvalues --- 0.53932 0.54464 0.54685 0.56073 0.57079 Eigenvalues --- 0.60958 0.67444 1.28700 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 94 93 92 91 90 89 88 87 86 85 RFO step: Lambda=-7.10491894D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.33613428D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004474 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34424 0.00000 0.00000 -0.00000 -0.00000 3.34424 R2 3.19374 -0.00000 0.00000 -0.00000 -0.00000 3.19374 R3 2.53761 -0.00000 0.00000 0.00000 0.00000 2.53761 R4 2.57882 0.00000 0.00000 0.00000 0.00000 2.57882 R5 1.82276 -0.00000 0.00000 -0.00000 -0.00000 1.82276 R6 2.66387 0.00000 0.00000 0.00000 0.00000 2.66387 R7 2.56532 0.00000 0.00000 0.00000 0.00000 2.56532 R8 2.48643 0.00000 0.00000 0.00000 0.00000 2.48643 R9 2.55376 0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48837 -0.00000 0.00000 -0.00000 -0.00000 2.48837 R11 2.54294 0.00000 0.00000 -0.00000 -0.00000 2.54294 R12 2.71707 0.00000 0.00000 0.00000 0.00000 2.71707 R13 2.52435 -0.00000 0.00000 -0.00000 -0.00000 2.52435 R14 2.53347 0.00000 0.00000 0.00000 0.00000 2.53347 R15 2.18966 0.00000 0.00000 0.00000 0.00000 2.18966 R16 2.03527 -0.00000 0.00000 -0.00000 -0.00000 2.03527 R17 2.03345 -0.00000 0.00000 0.00000 0.00000 2.03345 R18 2.91675 -0.00000 0.00000 -0.00000 -0.00000 2.91675 R19 2.04768 -0.00000 0.00000 -0.00000 -0.00000 2.04768 R20 2.05702 -0.00000 0.00000 -0.00000 -0.00000 2.05702 R21 2.95420 -0.00000 0.00000 -0.00000 -0.00000 2.95420 R22 2.77511 -0.00000 0.00000 0.00000 0.00000 2.77511 R23 2.63483 -0.00000 0.00000 0.00000 0.00000 2.63483 R24 2.62753 0.00000 0.00000 0.00000 0.00000 2.62753 R25 2.61390 -0.00000 0.00000 -0.00000 -0.00000 2.61390 R26 2.03921 -0.00000 0.00000 0.00000 0.00000 2.03921 R27 2.63618 0.00000 0.00000 0.00000 0.00000 2.63618 R28 2.59433 -0.00000 0.00000 -0.00000 -0.00000 2.59433 R29 2.04946 -0.00000 0.00000 -0.00000 -0.00000 2.04946 R30 2.57046 0.00000 0.00000 0.00000 0.00000 2.57046 R31 2.61316 0.00000 0.00000 0.00000 0.00000 2.61316 R32 2.04186 0.00000 0.00000 0.00000 0.00000 2.04186 R33 2.63261 -0.00000 0.00000 0.00000 0.00000 2.63261 R34 2.03518 -0.00000 0.00000 -0.00000 -0.00000 2.03518 R35 2.77465 0.00000 0.00000 0.00000 0.00000 2.77465 R36 2.64018 0.00000 0.00000 0.00000 0.00000 2.64018 R37 2.64122 0.00000 0.00000 0.00000 0.00000 2.64122 R38 2.61167 -0.00000 0.00000 -0.00000 -0.00000 2.61167 R39 2.04217 -0.00000 0.00000 -0.00000 -0.00000 2.04217 R40 2.64088 0.00000 0.00000 -0.00000 -0.00000 2.64088 R41 2.04100 -0.00000 0.00000 -0.00000 -0.00000 2.04100 R42 2.64127 0.00000 0.00000 -0.00000 -0.00000 2.64127 R43 2.69881 -0.00000 0.00000 -0.00000 -0.00000 2.69881 R44 2.61109 0.00000 0.00000 -0.00000 -0.00000 2.61109 R45 2.04124 -0.00000 0.00000 -0.00000 -0.00000 2.04124 R46 2.04053 -0.00000 0.00000 -0.00000 -0.00000 2.04053 A1 1.55286 -0.00000 0.00000 -0.00000 -0.00000 1.55286 A2 1.89948 0.00000 0.00000 0.00000 0.00000 1.89948 A3 1.78828 0.00000 0.00000 -0.00000 -0.00000 1.78828 A4 1.78391 0.00000 0.00000 0.00000 0.00000 1.78391 A5 1.91521 -0.00000 0.00000 0.00000 0.00000 1.91521 A6 2.10281 -0.00000 0.00000 0.00000 0.00000 2.10281 A7 2.25650 0.00000 0.00000 -0.00000 -0.00000 2.25650 A8 1.95894 -0.00000 0.00000 0.00000 0.00000 1.95894 A9 2.01197 -0.00000 0.00000 -0.00000 -0.00000 2.01197 A10 2.15007 0.00000 0.00000 -0.00000 -0.00000 2.15007 A11 2.12112 0.00000 0.00000 0.00000 0.00000 2.12112 A12 1.92524 0.00000 0.00000 -0.00000 -0.00000 1.92524 A13 2.21875 0.00000 0.00000 0.00000 0.00000 2.21875 A14 2.13919 -0.00000 0.00000 -0.00000 -0.00000 2.13919 A15 1.93450 0.00000 0.00000 0.00000 0.00000 1.93450 A16 1.87756 -0.00000 0.00000 -0.00000 -0.00000 1.87756 A17 1.91910 0.00000 0.00000 -0.00000 -0.00000 1.91910 A18 1.92570 -0.00000 0.00000 0.00000 0.00000 1.92570 A19 1.88581 -0.00000 0.00000 -0.00000 -0.00000 1.88581 A20 1.92151 -0.00000 0.00000 -0.00000 -0.00000 1.92151 A21 1.83263 0.00000 0.00000 -0.00000 -0.00000 1.83263 A22 1.94308 -0.00000 0.00000 -0.00000 -0.00000 1.94308 A23 1.95931 0.00000 0.00000 -0.00000 -0.00000 1.95931 A24 1.91532 0.00000 0.00000 0.00000 0.00000 1.91532 A25 1.97051 0.00000 0.00000 0.00000 0.00000 1.97051 A26 1.84495 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2.04357 A45 2.01020 0.00000 0.00000 -0.00000 -0.00000 2.01020 A46 1.96628 0.00000 0.00000 -0.00000 -0.00000 1.96628 A47 2.19193 -0.00000 0.00000 0.00000 0.00000 2.19193 A48 2.12377 -0.00000 0.00000 0.00000 0.00000 2.12377 A49 1.94758 0.00000 0.00000 0.00000 0.00000 1.94758 A50 2.10236 -0.00000 0.00000 -0.00000 -0.00000 2.10236 A51 2.23321 0.00000 0.00000 0.00000 0.00000 2.23321 A52 1.99908 -0.00000 0.00000 -0.00000 -0.00000 1.99908 A53 2.09328 -0.00000 0.00000 -0.00000 -0.00000 2.09328 A54 2.19076 0.00000 0.00000 0.00000 0.00000 2.19076 A55 2.12246 0.00000 0.00000 0.00000 0.00000 2.12246 A56 2.08037 -0.00000 0.00000 -0.00000 -0.00000 2.08037 A57 2.08036 0.00000 0.00000 -0.00000 -0.00000 2.08036 A58 2.10554 -0.00000 0.00000 0.00000 0.00000 2.10554 A59 2.10442 0.00000 0.00000 0.00000 0.00000 2.10442 A60 2.07321 -0.00000 0.00000 -0.00000 -0.00000 2.07321 A61 2.08986 -0.00000 0.00000 0.00000 0.00000 2.08986 A62 2.10170 -0.00000 0.00000 -0.00000 -0.00000 2.10170 A63 2.09162 0.00000 0.00000 0.00000 0.00000 2.09162 A64 2.09527 0.00000 0.00000 -0.00000 -0.00000 2.09527 A65 2.09238 -0.00000 0.00000 0.00000 0.00000 2.09238 A66 2.09554 -0.00000 0.00000 0.00000 0.00000 2.09554 A67 2.09022 -0.00000 0.00000 0.00000 0.00000 2.09022 A68 2.09117 0.00000 0.00000 0.00000 0.00000 2.09117 A69 2.10179 0.00000 0.00000 -0.00000 -0.00000 2.10179 A70 2.10512 0.00000 0.00000 0.00000 0.00000 2.10512 A71 2.07568 0.00000 0.00000 -0.00000 -0.00000 2.07568 A72 2.10239 -0.00000 0.00000 -0.00000 -0.00000 2.10239 A73 3.14039 0.00000 0.00000 0.00000 0.00000 3.14039 A74 3.14133 -0.00000 0.00000 0.00000 0.00000 3.14133 D1 -0.00331 0.00000 0.00000 0.00000 0.00000 -0.00331 D2 3.08612 0.00000 0.00000 0.00000 0.00000 3.08612 D3 -0.00231 -0.00000 0.00000 0.00000 0.00000 -0.00231 D4 3.13036 -0.00000 0.00000 0.00001 0.00001 3.13036 D5 -2.86312 -0.00000 0.00000 -0.00000 -0.00000 -2.86312 D6 -0.79163 0.00000 0.00000 -0.00000 -0.00000 -0.79163 D7 1.27285 -0.00000 0.00000 -0.00000 -0.00000 1.27285 D8 0.00408 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0.00000 -0.00000 -0.00000 0.00822 D27 -3.08352 -0.00000 0.00000 -0.00000 -0.00000 -3.08352 D28 -0.01022 0.00000 0.00000 0.00000 0.00000 -0.01022 D29 -3.14069 0.00000 0.00000 -0.00000 -0.00000 -3.14069 D30 1.21083 0.00000 0.00000 0.00000 0.00000 1.21083 D31 -0.87924 0.00000 0.00000 0.00000 0.00000 -0.87924 D32 -2.93236 0.00000 0.00000 0.00000 0.00000 -2.93236 D33 -2.99446 -0.00000 0.00000 0.00000 0.00000 -2.99446 D34 1.19865 -0.00000 0.00000 0.00000 0.00000 1.19865 D35 -0.85447 0.00000 0.00000 0.00000 0.00000 -0.85447 D36 -0.89297 -0.00000 0.00000 0.00000 0.00000 -0.89297 D37 -2.98304 -0.00000 0.00000 0.00000 0.00000 -2.98304 D38 1.24702 0.00000 0.00000 0.00000 0.00000 1.24702 D39 -0.07081 -0.00000 0.00000 -0.00000 -0.00000 -0.07081 D40 -3.11477 -0.00000 0.00000 -0.00000 -0.00000 -3.11477 D41 1.95042 0.00000 0.00000 -0.00000 -0.00000 1.95042 D42 -1.09354 -0.00000 0.00000 -0.00000 -0.00000 -1.09354 D43 -2.20289 0.00000 0.00000 0.00000 0.00000 -2.20289 D44 1.03634 0.00000 0.00000 -0.00000 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-3.13603 D63 -3.10264 0.00000 0.00000 0.00000 0.00000 -3.10264 D64 0.10828 0.00000 0.00000 0.00000 0.00000 0.10828 D65 0.10687 0.00000 0.00000 0.00000 0.00000 0.10687 D66 -2.96539 0.00000 0.00000 0.00000 0.00000 -2.96539 D67 -0.04617 -0.00000 0.00000 -0.00000 -0.00000 -0.04617 D68 3.02264 -0.00000 0.00000 -0.00000 -0.00000 3.02264 D69 3.03001 0.00000 0.00000 -0.00000 -0.00000 3.03001 D70 -0.05150 -0.00000 0.00000 -0.00000 -0.00000 -0.05150 D71 0.09394 -0.00000 0.00000 -0.00000 -0.00000 0.09394 D72 -3.10423 -0.00000 0.00000 0.00000 0.00000 -3.10423 D73 -3.07043 -0.00000 0.00000 -0.00000 -0.00000 -3.07043 D74 0.01459 -0.00000 0.00000 0.00000 0.00000 0.01459 D75 0.00763 0.00000 0.00000 -0.00000 -0.00000 0.00762 D76 3.13737 0.00000 0.00000 0.00000 0.00000 3.13738 D77 -3.12421 -0.00000 0.00000 -0.00001 -0.00001 -3.12422 D78 0.00554 -0.00000 0.00000 -0.00001 -0.00001 0.00554 D79 -3.06103 -0.00000 0.00000 -0.00007 -0.00007 -3.06110 D80 0.08041 -0.00000 0.00000 -0.00007 -0.00007 0.08034 D81 0.09300 -0.00000 0.00000 -0.00008 -0.00008 0.09292 D82 -3.04875 -0.00000 0.00000 -0.00008 -0.00008 -3.04882 D83 -3.13844 0.00000 0.00000 -0.00000 -0.00000 -3.13844 D84 0.01038 -0.00000 0.00000 -0.00001 -0.00001 0.01037 D85 0.00331 0.00000 0.00000 -0.00000 -0.00000 0.00330 D86 -3.13106 -0.00000 0.00000 -0.00001 -0.00001 -3.13107 D87 3.13867 0.00000 0.00000 0.00000 0.00000 3.13867 D88 -0.00176 -0.00000 0.00000 0.00000 0.00000 -0.00176 D89 -0.00307 0.00000 0.00000 0.00000 0.00000 -0.00307 D90 3.13968 -0.00000 0.00000 0.00000 0.00000 3.13969 D91 -0.00119 -0.00000 0.00000 0.00000 0.00000 -0.00119 D92 -3.14033 -0.00000 0.00000 -0.00000 -0.00000 -3.14033 D93 3.13330 0.00000 0.00000 0.00001 0.00001 3.13331 D94 -0.00583 0.00000 0.00000 0.00000 0.00000 -0.00582 D95 -0.00119 0.00000 0.00000 0.00000 0.00000 -0.00119 D96 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 D97 3.13796 0.00000 0.00000 0.00000 0.00000 3.13796 D98 -0.00250 0.00000 0.00000 0.00000 0.00000 -0.00250 D99 0.00142 0.00000 0.00000 -0.00000 -0.00000 0.00142 D100 -3.14100 0.00000 0.00000 -0.00000 -0.00000 -3.14100 D101 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D102 -0.00054 0.00000 0.00000 0.00000 0.00000 -0.00054 D103 0.00073 -0.00000 0.00000 -0.00000 -0.00000 0.00073 D104 3.14114 0.00000 0.00000 -0.00000 -0.00000 3.14114 D105 -3.14003 -0.00000 0.00000 -0.00000 -0.00000 -3.14003 D106 0.00038 0.00000 0.00000 -0.00000 -0.00000 0.00038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000273 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-1.054339D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230432 5.330084 7.763599 2 9 0 -0.203579 7.355415 1.467815 3 9 0 3.054921 10.102382 4.835539 4 8 0 2.795750 5.892482 5.092402 5 1 0 1.848590 5.713658 5.056492 6 7 0 4.825380 6.250018 1.486284 7 7 0 4.794775 8.246452 2.543002 8 7 0 4.713263 7.233249 3.433530 9 7 0 1.924306 7.702738 8.770838 10 7 0 -0.168174 9.200037 15.905341 11 6 0 4.864255 7.603945 1.395708 12 6 0 4.719675 6.055160 2.783238 13 6 0 4.478085 7.503276 4.826039 14 6 0 2.992692 7.285282 5.184378 15 6 0 2.086291 8.055936 4.170264 16 6 0 1.291249 7.347086 3.270549 17 6 0 0.557311 8.048022 2.330701 18 6 0 0.529591 9.442632 2.312419 19 6 0 1.357704 10.111248 3.179557 20 6 0 2.140990 9.441470 4.067296 21 6 0 2.641610 7.810412 6.510101 22 6 0 2.259319 7.094469 7.629693 23 6 0 1.765558 5.490817 9.380489 24 6 0 1.654983 6.829081 9.751421 25 6 0 1.266453 7.316553 11.080809 26 6 0 1.070427 6.442314 12.152835 27 6 0 0.701204 6.922703 13.394979 28 6 0 0.523253 8.296112 13.582259 29 6 0 0.719748 9.179050 12.516719 30 6 0 1.088542 8.688661 11.278704 31 6 0 0.141666 8.795879 14.864533 32 1 0 4.952237 8.129960 0.460008 33 1 0 4.647794 5.111002 3.294410 34 1 0 1.281017 6.268615 3.235137 35 1 0 -0.185332 9.941248 1.667079 36 1 0 2.660956 8.883478 6.635185 37 1 0 1.585644 4.618593 9.986068 38 1 0 1.211347 5.378260 12.027246 39 1 0 0.551747 6.243771 14.221550 40 1 0 0.581690 10.239938 12.665854 41 1 0 1.242912 9.360580 10.447642 42 1 0 4.763419 8.531829 5.012634 43 1 0 5.075301 6.832105 5.440656 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.047217 0.000000 3 F 5.659342 5.431870 0.000000 4 O 2.787682 4.926842 4.225684 0.000000 5 H 2.760681 4.448074 4.556857 0.964561 0.000000 6 N 6.854540 5.149046 5.403031 4.153471 4.679246 7 N 6.506588 5.189751 3.424513 4.004587 4.627384 8 N 5.341908 5.296630 3.598284 2.868165 3.626225 9 N 2.595714 7.614635 4.745857 4.191340 4.214088 10 N 9.328334 14.554932 11.564735 11.689500 11.572369 11 C 7.256549 5.074437 4.620424 4.568738 5.105757 12 C 5.614807 5.259223 4.833565 3.010015 3.677966 13 C 4.289985 5.763463 2.963248 2.344325 3.189057 14 C 3.325090 4.902438 2.839298 1.409658 1.948160 15 C 4.512550 3.610743 2.359825 2.456462 2.515585 16 C 5.013767 2.341886 3.626484 2.774625 2.483608 17 C 6.301024 1.342844 4.090558 4.157397 3.814000 18 C 7.037136 2.367988 3.630247 5.046518 4.814036 19 C 6.680915 3.600317 2.371265 4.850251 4.806522 20 C 5.529390 4.075037 1.364651 3.751648 3.867892 21 C 2.809333 5.807475 2.868468 2.389997 2.671748 22 C 1.769695 6.640986 4.181844 2.858387 2.949017 23 C 1.690052 8.364486 6.601937 4.428354 4.330532 24 C 2.555302 8.505845 6.069614 4.887230 4.829494 25 C 3.984871 9.724821 7.068441 6.342534 6.261034 26 C 4.674191 10.799375 8.418856 7.288948 7.175971 27 C 6.048753 11.969256 9.429441 8.624457 8.503449 28 C 6.750451 12.172631 9.283161 9.111495 9.006347 29 C 6.299909 11.236389 8.081219 8.380441 8.302904 30 C 4.993988 9.985022 6.883287 7.000251 6.938605 31 C 8.173001 13.478360 10.524958 10.534155 10.421677 32 H 8.281906 5.310182 5.160962 5.578156 6.049694 33 H 5.085793 5.648863 5.461336 2.696953 3.362092 34 H 4.721144 2.551192 4.517277 2.425969 1.986820 35 H 8.016627 2.593563 4.534792 6.083765 5.787701 36 H 3.753036 6.102643 2.208995 3.368145 3.633176 37 H 2.421020 9.124261 7.665420 5.199530 5.056583 38 H 4.384010 10.835716 8.799815 7.132098 7.007852 39 H 6.734830 12.824352 10.452366 9.407459 9.271522 40 H 7.131418 11.590220 8.212773 9.008863 8.943972 41 H 4.942083 9.313985 5.943850 6.566400 6.536925 42 H 4.922907 6.214560 2.327437 3.293059 4.054656 43 H 3.968050 6.627510 3.891377 2.490086 3.436593 6 7 8 9 10 6 N 0.000000 7 N 2.259058 0.000000 8 N 2.184281 1.351394 0.000000 9 N 7.974419 6.879038 6.040327 0.000000 10 N 15.541796 14.286088 13.536719 7.584294 0.000000 11 C 1.357510 1.316787 2.076760 7.940126 15.440282 12 C 1.315764 2.205701 1.345665 6.810283 14.351687 13 C 3.584025 2.421747 1.437812 4.703511 12.133329 14 C 4.255163 3.338894 2.455308 3.765424 11.340036 15 C 4.238832 3.165464 2.849661 4.616955 12.004317 16 C 4.108193 3.689564 3.427784 5.548011 12.853066 17 C 4.707682 4.247416 4.376302 6.592668 13.642739 18 C 5.415634 4.435742 4.862239 6.832543 13.612982 19 C 5.459034 3.961833 4.427996 6.114277 12.849287 20 C 4.904379 3.285439 3.448838 5.019308 12.063576 21 C 5.695825 4.534769 3.753685 2.374247 9.904367 22 C 6.711128 5.799140 4.863012 1.335828 8.877640 23 C 8.500434 7.970001 6.862314 2.299885 7.750570 24 C 8.871258 7.989276 7.030801 1.340654 6.842227 25 C 10.288750 9.284822 8.388582 2.432668 5.374178 26 C 11.309817 10.463010 9.482727 3.708865 4.818763 27 C 12.620552 11.673690 10.743533 4.846350 3.499142 28 C 13.000285 11.836957 11.030982 5.046267 2.586864 29 C 12.128724 10.814371 10.111312 4.202628 3.503085 30 C 10.761154 9.499695 8.763765 2.821336 4.821474 31 C 14.401255 13.182315 12.410042 6.442506 1.158718 32 H 2.145581 2.092183 3.114969 8.855551 16.307115 33 H 2.144345 3.227579 2.127810 6.642721 14.104941 34 H 3.952384 4.091135 3.570741 5.754522 13.085392 35 H 6.226163 5.333014 5.869399 7.741117 14.257552 36 H 6.175033 4.658856 4.145577 2.549081 9.697422 37 H 9.241416 8.880266 7.717135 3.332180 7.687868 38 H 11.177347 10.536526 9.463422 4.063952 5.616822 39 H 13.433205 12.585806 11.605113 5.807130 3.477492 40 H 12.605997 11.144335 10.552055 4.838507 3.483959 41 H 10.139804 8.737296 8.109663 2.454468 5.639452 42 H 4.200672 2.486263 2.045090 4.782474 11.975734 43 H 4.004790 3.236583 2.078591 4.666571 11.941976 11 12 13 14 15 11 C 0.000000 12 C 2.084437 0.000000 13 C 3.453467 2.515639 0.000000 14 C 4.237725 3.203302 1.543477 0.000000 15 C 3.952157 3.586315 2.540896 1.563297 0.000000 16 C 4.043190 3.696032 3.549630 2.561536 1.394291 17 C 4.429580 4.636978 4.679308 3.828358 2.392036 18 C 4.796920 5.408645 5.066556 4.355362 2.792459 19 C 4.665253 5.283159 4.387390 3.831263 2.395129 20 C 4.234389 4.445842 3.129584 2.573405 1.390431 21 C 5.580305 4.613976 2.510586 1.468524 2.417333 22 C 6.775532 5.533682 3.598683 2.560042 3.594719 23 C 8.821790 7.250449 5.670169 4.725814 5.816284 24 C 8.984308 7.651592 5.716978 4.780739 5.730664 25 C 10.335761 9.075546 7.033604 6.144004 6.998175 26 C 11.465527 10.062616 8.149829 7.277712 8.207143 27 C 12.719182 11.380236 9.382357 8.532078 9.396704 28 C 12.955131 11.800452 9.640575 8.811601 9.543921 29 C 11.972251 10.977193 8.722378 7.906697 8.531831 30 C 10.635142 9.606946 7.384513 6.537284 7.205954 31 C 14.322458 13.207096 11.011209 10.203708 10.894791 32 H 1.077018 3.123504 4.436190 5.183914 4.688830 33 H 3.141129 1.076057 2.845640 3.322474 4.000132 34 H 4.243372 3.474787 3.778440 2.786214 2.171969 35 H 5.570903 6.356618 6.137605 5.433727 3.870479 36 H 5.826135 5.203384 2.912031 2.183832 2.662874 37 H 9.667259 7.985401 6.581300 5.669854 6.774183 38 H 11.459800 9.910512 8.188080 7.323577 8.346715 39 H 13.599633 12.175474 10.260512 9.418781 10.327977 40 H 12.341192 11.502234 9.172454 8.397346 8.899929 41 H 9.906433 9.041945 6.746729 5.922039 6.466750 42 H 3.735410 3.332568 1.083584 2.172291 2.846590 43 H 4.123334 2.791412 1.088527 2.146697 3.470712 16 17 18 19 20 16 C 0.000000 17 C 1.383217 0.000000 18 C 2.426819 1.395005 0.000000 19 C 2.766458 2.370251 1.372861 0.000000 20 C 2.396520 2.732306 2.382478 1.360228 0.000000 21 C 3.540176 4.676339 4.974465 4.246738 2.979642 22 C 4.472484 5.646717 6.064589 5.451383 4.267680 23 C 6.403286 7.595965 8.191586 7.743790 6.631639 24 C 6.511707 7.599854 7.964666 7.351896 6.274556 25 C 7.810359 8.809218 9.052505 8.381433 7.380343 26 C 8.930978 9.965737 10.301855 9.698625 8.690051 27 C 10.150484 11.122288 11.366733 10.721597 9.768461 28 C 10.383729 11.254345 11.328012 10.592791 9.719231 29 C 9.443218 10.249906 10.209475 9.405242 8.572138 30 C 8.122282 8.986623 9.015275 8.227538 7.326581 31 C 11.740571 12.563002 12.574751 11.821489 10.999747 32 H 4.681332 4.777193 4.971351 4.923628 4.757698 33 H 4.033242 5.127072 6.056973 5.986680 5.063039 34 H 1.079101 2.123216 3.389754 3.843800 3.391025 35 H 3.388375 2.139210 1.084526 2.167361 3.379733 36 H 3.944284 4.863321 4.851977 3.891946 2.678764 37 H 7.254622 8.451219 9.125322 8.749275 7.655091 38 H 8.975656 10.078611 10.552810 10.035148 8.985251 39 H 11.031255 12.026955 12.331286 11.727427 10.763822 40 H 9.856156 10.565060 10.384221 9.518854 8.775202 41 H 7.454338 8.250915 8.166849 7.307649 6.443750 42 H 4.061335 5.011804 5.103530 4.177754 2.932276 43 H 4.392451 5.618052 6.104441 5.448474 4.159938 21 22 23 24 25 21 C 0.000000 22 C 1.382826 0.000000 23 C 3.793035 2.425034 0.000000 24 C 3.527406 2.222022 1.393115 0.000000 25 C 4.798575 3.597958 2.544308 1.468283 0.000000 26 C 6.015044 4.722032 3.012384 2.501617 1.397126 27 C 7.207963 5.974591 4.393094 3.767489 2.414540 28 C 7.398564 6.315925 5.202680 4.255387 2.787317 29 C 6.453385 5.531616 4.953052 3.747518 2.414461 30 C 5.091455 4.150597 3.779918 2.472142 1.397675 31 C 8.775956 7.728012 6.605695 5.683515 4.215462 32 H 6.484191 7.728417 9.833361 9.944573 11.271559 33 H 4.653199 5.332319 6.744769 7.321318 8.770742 34 H 3.867008 4.577252 6.213301 6.551025 7.915362 35 H 5.998911 7.045086 9.116414 8.856010 9.880031 36 H 1.080505 2.085884 4.455175 3.865676 4.915635 37 H 4.835816 3.483720 1.076972 2.223989 2.929049 38 H 6.196766 4.835503 2.706500 2.735156 2.157721 39 H 8.141765 6.862366 5.047390 4.641312 3.394985 40 H 6.931028 6.170197 5.894855 4.613006 3.395210 41 H 4.456860 3.756219 4.048092 2.657633 2.139977 42 H 2.695353 3.896860 6.108444 5.917587 7.108334 43 H 2.832605 3.576377 5.317494 5.502843 6.823001 26 27 28 29 30 26 C 0.000000 27 C 1.382035 0.000000 28 C 2.404001 1.397495 0.000000 29 C 2.783004 2.421319 1.397700 0.000000 30 C 2.410499 2.783389 2.404165 1.381727 0.000000 31 C 3.708796 2.445703 1.428147 2.448107 3.710288 32 H 12.435385 13.669024 13.850523 12.821031 11.501499 33 H 9.645809 10.994513 11.532415 10.818019 9.445469 34 H 8.921876 10.197372 10.571088 9.743379 8.401943 35 H 11.125221 12.142536 12.049070 10.913973 9.776250 36 H 6.239674 7.306167 7.292230 6.200653 4.906395 37 H 2.878591 4.208543 5.252182 5.286941 4.299241 38 H 1.080668 2.125146 3.377189 3.863581 3.396197 39 H 2.141969 1.080049 2.149792 3.398608 3.863415 40 H 3.863159 3.398522 2.149807 1.080178 2.141855 41 H 3.384334 3.863093 3.387746 2.141899 1.079801 42 H 8.305826 9.452755 9.564155 8.548770 7.265877 43 H 7.825874 9.078116 9.441937 8.634215 7.309163 31 32 33 34 35 31 C 0.000000 32 H 15.201164 0.000000 33 H 12.951882 4.152184 0.000000 34 H 11.955252 4.964253 3.560726 0.000000 35 H 13.251098 5.579642 7.024144 4.254083 0.000000 36 H 8.606781 6.629522 5.416630 4.505782 5.822569 37 H 6.582873 10.696236 7.375467 6.956324 10.033573 38 H 4.568866 12.464635 9.388451 8.837351 11.406342 39 H 2.663615 14.570589 11.724468 11.010619 13.108370 40 H 2.667043 13.135310 11.430798 10.256652 11.029533 41 H 4.586999 10.725034 8.990043 7.847416 8.914895 42 H 10.885323 4.574227 3.829846 4.517606 6.137535 43 H 10.816960 5.148439 2.784121 4.424753 7.181986 36 37 38 39 40 36 H 0.000000 37 H 5.529372 0.000000 38 H 6.592590 2.209887 0.000000 39 H 8.304803 4.652898 2.449317 0.000000 40 H 6.521679 6.307828 4.943704 4.288407 0.000000 41 H 4.095523 4.776710 4.284276 4.943136 2.476075 42 H 2.678932 7.081435 8.471541 10.381596 8.886860 43 H 3.385867 6.143136 7.773479 9.895089 9.165662 41 42 43 41 H 0.000000 42 H 6.528409 0.000000 43 H 6.793402 1.780319 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3366377 0.0584630 0.0557307 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.4822198613 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.4469738816 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-47478.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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 85. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 2044 1763. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 85. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2475 1690. Error on total polarization charges = 0.00602 SCF Done: E(RPW6B95D3) = -1756.79213802 A.U. after 5 cycles NFock= 5 Conv=0.81D-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 -0.000000554 -0.000000087 -0.000000211 2 9 -0.000000985 0.000001141 0.000000407 3 9 0.000000432 -0.000000135 0.000000003 4 8 -0.000000844 -0.000000056 -0.000000220 5 1 -0.000000882 0.000000242 -0.000000087 6 7 -0.000001324 -0.000000487 -0.000000501 7 7 -0.000000521 -0.000000523 -0.000000397 8 7 -0.000000692 -0.000000564 -0.000000416 9 7 0.000000340 -0.000000077 0.000000073 10 7 0.000002023 0.000000129 0.000000504 11 6 -0.000000938 -0.000000497 -0.000000459 12 6 -0.000001197 -0.000000542 -0.000000582 13 6 -0.000000368 -0.000000597 -0.000000417 14 6 -0.000000341 -0.000000256 -0.000000103 15 6 -0.000000366 0.000000349 -0.000000011 16 6 -0.000000729 0.000000498 0.000000130 17 6 -0.000000628 0.000000769 0.000000273 18 6 -0.000000172 0.000000845 0.000000392 19 6 0.000000216 0.000000467 0.000000358 20 6 0.000000101 0.000000216 0.000000116 21 6 0.000000005 -0.000000131 -0.000000028 22 6 -0.000000020 -0.000000043 -0.000000108 23 6 -0.000000284 -0.000000025 0.000000002 24 6 0.000000225 -0.000000022 -0.000000008 25 6 0.000000632 -0.000000009 0.000000144 26 6 0.000000514 0.000000008 0.000000121 27 6 0.000000912 -0.000000005 0.000000191 28 6 0.000001347 0.000000078 0.000000322 29 6 0.000001433 0.000000069 0.000000308 30 6 0.000001072 0.000000052 0.000000268 31 6 0.000001713 0.000000109 0.000000443 32 1 -0.000000912 -0.000000444 -0.000000426 33 1 -0.000001398 -0.000000541 -0.000000588 34 1 -0.000001030 0.000000537 0.000000048 35 1 -0.000000142 0.000001107 0.000000547 36 1 0.000000384 -0.000000151 -0.000000005 37 1 -0.000000430 -0.000000029 -0.000000094 38 1 0.000000178 -0.000000045 0.000000012 39 1 0.000000810 0.000000020 0.000000188 40 1 0.000001798 0.000000109 0.000000449 41 1 0.000001142 0.000000043 0.000000274 42 1 -0.000000024 -0.000000704 -0.000000369 43 1 -0.000000495 -0.000000820 -0.000000543 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002023 RMS 0.000000593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000125 RMS 0.000000023 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= -1.00D-11 DEPred=-1.05D-11 R= 9.49D-01 Trust test= 9.49D-01 RLast= 1.51D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 ITU= 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 ITU= -1 -1 -1 0 0 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 0 0 1 1 0 -1 1 0 Eigenvalues --- 0.00094 0.00347 0.00556 0.00669 0.01088 Eigenvalues --- 0.01191 0.01459 0.01530 0.01619 0.01841 Eigenvalues --- 0.01854 0.01884 0.01978 0.02092 0.02121 Eigenvalues --- 0.02123 0.02148 0.02182 0.02188 0.02216 Eigenvalues --- 0.02228 0.02234 0.02254 0.02259 0.02294 Eigenvalues --- 0.02309 0.02373 0.02431 0.02508 0.02523 Eigenvalues --- 0.02591 0.03436 0.04325 0.05323 0.05456 Eigenvalues --- 0.05611 0.06236 0.06384 0.07206 0.07488 Eigenvalues --- 0.08110 0.08142 0.09306 0.12731 0.13096 Eigenvalues --- 0.15403 0.15731 0.15840 0.15914 0.15985 Eigenvalues --- 0.16001 0.16005 0.16010 0.16036 0.16125 Eigenvalues --- 0.16221 0.16617 0.19844 0.21626 0.22053 Eigenvalues --- 0.22869 0.23072 0.23321 0.23452 0.23661 Eigenvalues --- 0.23931 0.24328 0.24802 0.24913 0.24934 Eigenvalues --- 0.25178 0.25841 0.25894 0.26286 0.26691 Eigenvalues --- 0.27591 0.31358 0.32939 0.34250 0.34691 Eigenvalues --- 0.34928 0.35422 0.35516 0.35799 0.35861 Eigenvalues --- 0.35884 0.35947 0.35989 0.36068 0.36275 Eigenvalues --- 0.36454 0.36539 0.37105 0.38679 0.39764 Eigenvalues --- 0.40549 0.41173 0.41801 0.42298 0.43013 Eigenvalues --- 0.43802 0.44833 0.45063 0.46155 0.46350 Eigenvalues --- 0.46714 0.47255 0.47527 0.47670 0.49466 Eigenvalues --- 0.49909 0.51413 0.52341 0.52721 0.53592 Eigenvalues --- 0.53937 0.54464 0.54675 0.56080 0.57076 Eigenvalues --- 0.60949 0.67484 1.28698 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 95 94 93 92 91 90 89 88 87 86 RFO step: Lambda=-1.25037147D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.44336 0.55664 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 3.34424 0.00000 0.00000 0.00000 0.00000 3.34424 R2 3.19374 0.00000 0.00000 0.00000 0.00000 3.19374 R3 2.53761 -0.00000 -0.00000 -0.00000 -0.00000 2.53761 R4 2.57882 -0.00000 -0.00000 0.00000 -0.00000 2.57882 R5 1.82276 -0.00000 0.00000 -0.00000 -0.00000 1.82276 R6 2.66387 -0.00000 -0.00000 -0.00000 -0.00000 2.66387 R7 2.56532 0.00000 -0.00000 0.00000 -0.00000 2.56532 R8 2.48643 -0.00000 -0.00000 -0.00000 -0.00000 2.48643 R9 2.55376 0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48837 0.00000 0.00000 0.00000 0.00000 2.48837 R11 2.54294 0.00000 0.00000 0.00000 0.00000 2.54294 R12 2.71707 -0.00000 -0.00000 -0.00000 -0.00000 2.71707 R13 2.52435 0.00000 0.00000 -0.00000 0.00000 2.52435 R14 2.53347 -0.00000 -0.00000 0.00000 -0.00000 2.53347 R15 2.18966 0.00000 -0.00000 0.00000 0.00000 2.18966 R16 2.03527 -0.00000 0.00000 -0.00000 -0.00000 2.03527 R17 2.03345 -0.00000 -0.00000 -0.00000 -0.00000 2.03345 R18 2.91675 -0.00000 0.00000 -0.00000 -0.00000 2.91675 R19 2.04768 -0.00000 0.00000 -0.00000 0.00000 2.04768 R20 2.05702 -0.00000 0.00000 -0.00000 -0.00000 2.05702 R21 2.95420 0.00000 0.00000 0.00000 0.00000 2.95420 R22 2.77511 0.00000 -0.00000 -0.00000 -0.00000 2.77511 R23 2.63483 0.00000 -0.00000 0.00000 0.00000 2.63483 R24 2.62753 -0.00000 -0.00000 0.00000 -0.00000 2.62753 R25 2.61390 -0.00000 0.00000 -0.00000 -0.00000 2.61390 R26 2.03921 -0.00000 -0.00000 -0.00000 -0.00000 2.03921 R27 2.63618 0.00000 -0.00000 0.00000 0.00000 2.63618 R28 2.59433 0.00000 0.00000 -0.00000 -0.00000 2.59433 R29 2.04946 0.00000 0.00000 0.00000 0.00000 2.04946 R30 2.57046 -0.00000 -0.00000 -0.00000 -0.00000 2.57046 R31 2.61316 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000149 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.118838D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230419 5.330083 7.763597 2 9 0 -0.203581 7.355435 1.467817 3 9 0 3.054938 10.102380 4.835541 4 8 0 2.795742 5.892481 5.092400 5 1 0 1.848582 5.713662 5.056489 6 7 0 4.825373 6.250009 1.486282 7 7 0 4.794780 8.246443 2.543003 8 7 0 4.713262 7.233240 3.433530 9 7 0 1.924307 7.702738 8.770838 10 7 0 -0.168176 9.200035 15.905342 11 6 0 4.864256 7.603936 1.395708 12 6 0 4.719668 6.055151 2.783236 13 6 0 4.478086 7.503266 4.826039 14 6 0 2.992693 7.285280 5.184378 15 6 0 2.086295 8.055941 4.170265 16 6 0 1.291248 7.347096 3.270550 17 6 0 0.557314 8.048037 2.330703 18 6 0 0.529603 9.442647 2.312422 19 6 0 1.357720 10.111257 3.179560 20 6 0 2.141003 9.441474 4.067298 21 6 0 2.641613 7.810411 6.510102 22 6 0 2.259317 7.094468 7.629692 23 6 0 1.765546 5.490817 9.380487 24 6 0 1.654979 6.829082 9.751420 25 6 0 1.266452 7.316553 11.080808 26 6 0 1.070469 6.442318 12.152845 27 6 0 0.701246 6.922706 13.394989 28 6 0 0.523251 8.296111 13.582259 29 6 0 0.719704 9.179046 12.516708 30 6 0 1.088498 8.688657 11.278693 31 6 0 0.141665 8.795877 14.864533 32 1 0 4.952240 8.129952 0.460008 33 1 0 4.647781 5.110992 3.294407 34 1 0 1.281009 6.268624 3.235136 35 1 0 -0.185318 9.941268 1.667083 36 1 0 2.660966 8.883476 6.635186 37 1 0 1.585624 4.618594 9.986065 38 1 0 1.211426 5.378267 12.027265 39 1 0 0.551823 6.243777 14.221569 40 1 0 0.581613 10.239931 12.665835 41 1 0 1.242836 9.360574 10.447623 42 1 0 4.763426 8.531817 5.012635 43 1 0 5.075299 6.832091 5.440655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.047215 0.000000 3 F 5.659342 5.431870 0.000000 4 O 2.787682 4.926842 4.225684 0.000000 5 H 2.760682 4.448073 4.556858 0.964561 0.000000 6 N 6.854541 5.149047 5.403030 4.153470 4.679245 7 N 6.506589 5.189752 3.424512 4.004587 4.627383 8 N 5.341909 5.296631 3.598283 2.868164 3.626225 9 N 2.595714 7.614633 4.745858 4.191340 4.214089 10 N 9.328333 14.554927 11.564738 11.689500 11.572368 11 C 7.256550 5.074438 4.620422 4.568738 5.105756 12 C 5.614808 5.259225 4.833564 3.010015 3.677965 13 C 4.289986 5.763464 2.963247 2.344325 3.189057 14 C 3.325090 4.902439 2.839298 1.409658 1.948159 15 C 4.512549 3.610743 2.359825 2.456462 2.515585 16 C 5.013766 2.341886 3.626484 2.774625 2.483607 17 C 6.301023 1.342844 4.090558 4.157398 3.813999 18 C 7.037135 2.367988 3.630247 5.046518 4.814036 19 C 6.680914 3.600317 2.371265 4.850251 4.806521 20 C 5.529390 4.075037 1.364651 3.751648 3.867892 21 C 2.809333 5.807475 2.868469 2.389997 2.671749 22 C 1.769695 6.640984 4.181845 2.858387 2.949017 23 C 1.690052 8.364485 6.601937 4.428355 4.330533 24 C 2.555302 8.505843 6.069615 4.887230 4.829494 25 C 3.984870 9.724819 7.068442 6.342534 6.261035 26 C 4.674190 10.799389 8.418855 7.288949 7.175979 27 C 6.048752 11.969268 9.429440 8.624457 8.503455 28 C 6.750450 12.172627 9.283163 9.111495 9.006347 29 C 6.299908 11.236369 8.081225 8.380441 8.302898 30 C 4.993987 9.985001 6.883292 7.000250 6.938598 31 C 8.173000 13.478356 10.524961 10.534155 10.421677 32 H 8.281907 5.310183 5.160960 5.578155 6.049693 33 H 5.085793 5.648864 5.461336 2.696952 3.362091 34 H 4.721143 2.551192 4.517277 2.425970 1.986818 35 H 8.016626 2.593563 4.534792 6.083765 5.787700 36 H 3.753036 6.102642 2.208996 3.368145 3.633177 37 H 2.421021 9.124258 7.665421 5.199531 5.056584 38 H 4.384009 10.835745 8.799810 7.132098 7.007865 39 H 6.734830 12.824375 10.452364 9.407460 9.271531 40 H 7.131417 11.590188 8.212781 9.008862 8.943962 41 H 4.942082 9.313947 5.943859 6.566399 6.536912 42 H 4.922907 6.214561 2.327436 3.293059 4.054656 43 H 3.968051 6.627511 3.891376 2.490086 3.436593 6 7 8 9 10 6 N 0.000000 7 N 2.259058 0.000000 8 N 2.184281 1.351394 0.000000 9 N 7.974419 6.879038 6.040328 0.000000 10 N 15.541797 14.286090 13.536721 7.584295 0.000000 11 C 1.357510 1.316787 2.076760 7.940126 15.440284 12 C 1.315764 2.205701 1.345666 6.810283 14.351688 13 C 3.584025 2.421747 1.437812 4.703511 12.133331 14 C 4.255163 3.338894 2.455308 3.765424 11.340037 15 C 4.238832 3.165464 2.849662 4.616954 12.004316 16 C 4.108194 3.689565 3.427785 5.548009 12.853064 17 C 4.707683 4.247417 4.376303 6.592666 13.642737 18 C 5.415633 4.435742 4.862239 6.832542 13.612980 19 C 5.459033 3.961832 4.427996 6.114276 12.849288 20 C 4.904379 3.285438 3.448837 5.019308 12.063577 21 C 5.695825 4.534769 3.753685 2.374247 9.904368 22 C 6.711128 5.799140 4.863012 1.335828 8.877641 23 C 8.500434 7.970001 6.862315 2.299885 7.750568 24 C 8.871258 7.989276 7.030802 1.340654 6.842227 25 C 10.288750 9.284822 8.388582 2.432668 5.374177 26 C 11.309813 10.463003 9.482719 3.708864 4.818763 27 C 12.620549 11.673684 10.743527 4.846349 3.499142 28 C 13.000286 11.836959 11.030983 5.046268 2.586864 29 C 12.128729 10.814379 10.111321 4.202630 3.503085 30 C 10.761160 9.499704 8.763775 2.821339 4.821474 31 C 14.401256 13.182317 12.410044 6.442507 1.158718 32 H 2.145581 2.092183 3.114969 8.855551 16.307117 33 H 2.144345 3.227579 2.127810 6.642722 14.104942 34 H 3.952386 4.091137 3.570742 5.754520 13.085389 35 H 6.226163 5.333014 5.869399 7.741116 14.257550 36 H 6.175032 4.658856 4.145577 2.549081 9.697424 37 H 9.241417 8.880267 7.717137 3.332180 7.687864 38 H 11.177337 10.536512 9.463406 4.063949 5.616822 39 H 13.433198 12.585796 11.605103 5.807129 3.477492 40 H 12.606006 11.144349 10.552070 4.838510 3.483958 41 H 10.139814 8.737312 8.109680 2.454472 5.639452 42 H 4.200672 2.486263 2.045090 4.782474 11.975737 43 H 4.004790 3.236583 2.078591 4.666572 11.941979 11 12 13 14 15 11 C 0.000000 12 C 2.084437 0.000000 13 C 3.453467 2.515639 0.000000 14 C 4.237725 3.203301 1.543477 0.000000 15 C 3.952157 3.586315 2.540896 1.563297 0.000000 16 C 4.043191 3.696033 3.549630 2.561537 1.394291 17 C 4.429581 4.636978 4.679309 3.828358 2.392036 18 C 4.796920 5.408645 5.066556 4.355362 2.792459 19 C 4.665253 5.283158 4.387390 3.831263 2.395129 20 C 4.234388 4.445842 3.129584 2.573405 1.390431 21 C 5.580305 4.613976 2.510586 1.468524 2.417333 22 C 6.775532 5.533683 3.598684 2.560042 3.594719 23 C 8.821790 7.250450 5.670170 4.725814 5.816283 24 C 8.984307 7.651592 5.716978 4.780739 5.730663 25 C 10.335761 9.075546 7.033605 6.144004 6.998174 26 C 11.465522 10.062610 8.149820 7.277711 8.207147 27 C 12.719178 11.380231 9.382349 8.532076 9.396708 28 C 12.955132 11.800453 9.640576 8.811602 9.543920 29 C 11.972257 10.977199 8.722389 7.906700 8.531826 30 C 10.635148 9.606953 7.384525 6.537286 7.205948 31 C 14.322460 13.207098 11.011211 10.203709 10.894791 32 H 1.077018 3.123504 4.436190 5.183914 4.688830 33 H 3.141129 1.076057 2.845640 3.322474 4.000132 34 H 4.243373 3.474789 3.778440 2.786214 2.171969 35 H 5.570903 6.356618 6.137605 5.433727 3.870479 36 H 5.826135 5.203383 2.912030 2.183832 2.662874 37 H 9.667261 7.985403 6.581302 5.669855 6.774182 38 H 11.459789 9.910499 8.188061 7.323572 8.346722 39 H 13.599626 12.175466 10.260499 9.418779 10.327984 40 H 12.341202 11.502245 9.172472 8.397349 8.899921 41 H 9.906444 9.041958 6.746751 5.922043 6.466739 42 H 3.735410 3.332568 1.083584 2.172291 2.846590 43 H 4.123334 2.791412 1.088527 2.146697 3.470712 16 17 18 19 20 16 C 0.000000 17 C 1.383217 0.000000 18 C 2.426819 1.395005 0.000000 19 C 2.766458 2.370251 1.372861 0.000000 20 C 2.396520 2.732306 2.382478 1.360228 0.000000 21 C 3.540175 4.676339 4.974465 4.246738 2.979642 22 C 4.472482 5.646716 6.064588 5.451382 4.267679 23 C 6.403285 7.595963 8.191585 7.743790 6.631639 24 C 6.511705 7.599853 7.964665 7.351896 6.274556 25 C 7.810357 8.809216 9.052504 8.381433 7.380343 26 C 8.930987 9.965749 10.301866 9.698632 8.690055 27 C 10.150491 11.122298 11.366744 10.721604 9.768465 28 C 10.383727 11.254342 11.328010 10.592791 9.719231 29 C 9.443206 10.249891 10.209461 9.405233 8.572135 30 C 8.122269 8.986606 9.015259 8.227529 7.326577 31 C 11.740569 12.562999 12.574749 11.821489 10.999747 32 H 4.681333 4.777194 4.971351 4.923627 4.757697 33 H 4.033242 5.127073 6.056973 5.986680 5.063039 34 H 1.079101 2.123215 3.389754 3.843800 3.391025 35 H 3.388375 2.139210 1.084526 2.167361 3.379733 36 H 3.944283 4.863321 4.851977 3.891947 2.678764 37 H 7.254620 8.451217 9.125320 8.749274 7.655091 38 H 8.975673 10.078633 10.552831 10.035162 8.985256 39 H 11.031268 12.026973 12.331304 11.727439 10.763827 40 H 9.856138 10.565035 10.384197 9.518840 8.775197 41 H 7.454315 8.250884 8.166819 7.307630 6.443741 42 H 4.061336 5.011804 5.103530 4.177753 2.932276 43 H 4.392451 5.618053 6.104441 5.448474 4.159938 21 22 23 24 25 21 C 0.000000 22 C 1.382826 0.000000 23 C 3.793036 2.425034 0.000000 24 C 3.527406 2.222022 1.393115 0.000000 25 C 4.798575 3.597958 2.544308 1.468283 0.000000 26 C 6.015042 4.722031 3.012384 2.501616 1.397126 27 C 7.207962 5.974591 4.393093 3.767489 2.414540 28 C 7.398565 6.315926 5.202678 4.255386 2.787317 29 C 6.453388 5.531618 4.953050 3.747518 2.414461 30 C 5.091458 4.150598 3.779916 2.472142 1.397675 31 C 8.775957 7.728012 6.605693 5.683514 4.215462 32 H 6.484191 7.728417 9.833361 9.944572 11.271559 33 H 4.653199 5.332320 6.744769 7.321318 8.770743 34 H 3.867007 4.577251 6.213300 6.551024 7.915361 35 H 5.998910 7.045085 9.116413 8.856009 9.880030 36 H 1.080505 2.085884 4.455175 3.865676 4.915635 37 H 4.835817 3.483720 1.076972 2.223988 2.929047 38 H 6.196761 4.835500 2.706501 2.735155 2.157721 39 H 8.141762 6.862365 5.047390 4.641311 3.394985 40 H 6.931033 6.170199 5.894853 4.613006 3.395210 41 H 4.456866 3.756222 4.048089 2.657633 2.139977 42 H 2.695353 3.896861 6.108445 5.917587 7.108335 43 H 2.832606 3.576378 5.317496 5.502844 6.823002 26 27 28 29 30 26 C 0.000000 27 C 1.382035 0.000000 28 C 2.404001 1.397495 0.000000 29 C 2.783004 2.421319 1.397700 0.000000 30 C 2.410499 2.783389 2.404165 1.381727 0.000000 31 C 3.708796 2.445703 1.428147 2.448107 3.710288 32 H 12.435381 13.669020 13.850524 12.821036 11.501504 33 H 9.645803 10.994508 11.532416 10.818026 9.445476 34 H 8.921885 10.197380 10.571085 9.743366 8.401930 35 H 11.125235 12.142549 12.049068 10.913955 9.776231 36 H 6.239671 7.306165 7.292231 6.200658 4.906401 37 H 2.878592 4.208542 5.252179 5.286936 4.299237 38 H 1.080668 2.125146 3.377189 3.863582 3.396197 39 H 2.141969 1.080049 2.149792 3.398608 3.863415 40 H 3.863159 3.398522 2.149807 1.080178 2.141855 41 H 3.384334 3.863093 3.387746 2.141899 1.079801 42 H 8.305814 9.452746 9.564157 8.548784 7.265892 43 H 7.825860 9.078105 9.441939 8.634231 7.309180 31 32 33 34 35 31 C 0.000000 32 H 15.201166 0.000000 33 H 12.951883 4.152184 0.000000 34 H 11.955249 4.964254 3.560727 0.000000 35 H 13.251096 5.579642 7.024144 4.254083 0.000000 36 H 8.606782 6.629522 5.416629 4.505782 5.822569 37 H 6.582869 10.696237 7.375469 6.956322 10.033571 38 H 4.568866 12.464625 9.388438 8.837369 11.406368 39 H 2.663615 14.570583 11.724459 11.010633 13.108392 40 H 2.667043 13.135319 11.430809 10.256632 11.029503 41 H 4.586999 10.725044 8.990055 7.847393 8.914859 42 H 10.885326 4.574227 3.829846 4.517607 6.137535 43 H 10.816963 5.148439 2.784121 4.424753 7.181986 36 37 38 39 40 36 H 0.000000 37 H 5.529373 0.000000 38 H 6.592584 2.209893 0.000000 39 H 8.304800 4.652898 2.449317 0.000000 40 H 6.521687 6.307823 4.943704 4.288407 0.000000 41 H 4.095533 4.776706 4.284276 4.943136 2.476075 42 H 2.678932 7.081437 8.471518 10.381580 8.886883 43 H 3.385866 6.143139 7.773451 9.895070 9.165687 41 42 43 41 H 0.000000 42 H 6.528437 0.000000 43 H 6.793433 1.780319 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3366378 0.0584630 0.0557306 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.4822284172 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.4469824377 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-47478.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= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 738. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3431 1155. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 738. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 2858 2043. Error on total polarization charges = 0.00602 SCF Done: E(RPW6B95D3) = -1756.79213802 A.U. after 5 cycles NFock= 5 Conv=0.52D-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 -0.000000576 -0.000000078 -0.000000149 2 9 -0.000000992 0.000001115 0.000000379 3 9 0.000000480 -0.000000116 0.000000047 4 8 -0.000000839 -0.000000068 -0.000000220 5 1 -0.000000914 0.000000220 -0.000000074 6 7 -0.000001334 -0.000000476 -0.000000538 7 7 -0.000000528 -0.000000540 -0.000000402 8 7 -0.000000694 -0.000000566 -0.000000454 9 7 0.000000349 -0.000000040 0.000000041 10 7 0.000002025 0.000000131 0.000000504 11 6 -0.000000923 -0.000000483 -0.000000449 12 6 -0.000001180 -0.000000536 -0.000000539 13 6 -0.000000392 -0.000000591 -0.000000389 14 6 -0.000000390 -0.000000124 -0.000000176 15 6 -0.000000309 0.000000173 0.000000047 16 6 -0.000000673 0.000000532 0.000000146 17 6 -0.000000617 0.000000864 0.000000306 18 6 -0.000000187 0.000000824 0.000000406 19 6 0.000000142 0.000000511 0.000000270 20 6 0.000000082 0.000000161 0.000000116 21 6 0.000000007 -0.000000134 -0.000000074 22 6 -0.000000038 -0.000000080 -0.000000044 23 6 -0.000000246 -0.000000051 -0.000000079 24 6 0.000000239 -0.000000046 0.000000029 25 6 0.000000612 -0.000000003 0.000000140 26 6 0.000000514 -0.000000013 0.000000104 27 6 0.000000871 0.000000035 0.000000201 28 6 0.000001342 0.000000072 0.000000342 29 6 0.000001451 0.000000076 0.000000370 30 6 0.000001091 0.000000047 0.000000251 31 6 0.000001728 0.000000092 0.000000395 32 1 -0.000000913 -0.000000448 -0.000000432 33 1 -0.000001394 -0.000000544 -0.000000585 34 1 -0.000001038 0.000000531 0.000000058 35 1 -0.000000124 0.000001093 0.000000565 36 1 0.000000363 -0.000000137 0.000000007 37 1 -0.000000423 -0.000000017 -0.000000109 38 1 0.000000154 -0.000000042 0.000000009 39 1 0.000000798 0.000000015 0.000000177 40 1 0.000001815 0.000000112 0.000000446 41 1 0.000001163 0.000000055 0.000000273 42 1 -0.000000018 -0.000000699 -0.000000375 43 1 -0.000000482 -0.000000827 -0.000000540 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002025 RMS 0.000000593 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 0.000000010 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= 3.64D-12 DEPred=-1.12D-11 R=-3.25D-01 Trust test=-3.25D-01 RLast= 8.44D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 0 0 1 1 0 -1 1 0 Eigenvalues --- 0.00083 0.00367 0.00551 0.00672 0.01097 Eigenvalues --- 0.01195 0.01462 0.01527 0.01619 0.01842 Eigenvalues --- 0.01849 0.01884 0.01978 0.02092 0.02121 Eigenvalues --- 0.02124 0.02135 0.02182 0.02188 0.02215 Eigenvalues --- 0.02228 0.02233 0.02254 0.02259 0.02286 Eigenvalues --- 0.02309 0.02374 0.02431 0.02508 0.02523 Eigenvalues --- 0.02589 0.03434 0.04326 0.05335 0.05455 Eigenvalues --- 0.05611 0.06252 0.06385 0.07232 0.07496 Eigenvalues --- 0.08113 0.08144 0.09309 0.12730 0.13095 Eigenvalues --- 0.15412 0.15740 0.15845 0.15914 0.15986 Eigenvalues --- 0.16001 0.16006 0.16010 0.16037 0.16128 Eigenvalues --- 0.16223 0.16618 0.19863 0.21695 0.22053 Eigenvalues --- 0.22872 0.23072 0.23316 0.23446 0.23658 Eigenvalues --- 0.23931 0.24320 0.24803 0.24916 0.24935 Eigenvalues --- 0.25178 0.25841 0.25892 0.26287 0.26686 Eigenvalues --- 0.27593 0.31387 0.32939 0.34215 0.34691 Eigenvalues --- 0.34925 0.35424 0.35518 0.35801 0.35862 Eigenvalues --- 0.35884 0.35949 0.35990 0.36070 0.36275 Eigenvalues --- 0.36454 0.36537 0.37108 0.38712 0.39744 Eigenvalues --- 0.40606 0.41187 0.41800 0.42298 0.43014 Eigenvalues --- 0.43797 0.44838 0.45069 0.46154 0.46343 Eigenvalues --- 0.46705 0.47255 0.47533 0.47665 0.49459 Eigenvalues --- 0.49908 0.51421 0.52342 0.52718 0.53641 Eigenvalues --- 0.53939 0.54466 0.54688 0.56069 0.57082 Eigenvalues --- 0.60957 0.67428 1.28701 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 96 95 94 93 92 91 90 89 88 87 RFO step: Lambda=-2.09512221D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.31559588D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002331 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34424 0.00000 0.00000 -0.00000 -0.00000 3.34424 R2 3.19374 -0.00000 0.00000 -0.00000 -0.00000 3.19374 R3 2.53761 0.00000 0.00000 0.00000 0.00000 2.53761 R4 2.57882 0.00000 0.00000 0.00000 0.00000 2.57882 R5 1.82276 0.00000 0.00000 0.00000 0.00000 1.82276 R6 2.66387 -0.00000 0.00000 0.00000 0.00000 2.66387 R7 2.56532 -0.00000 0.00000 0.00000 0.00000 2.56532 R8 2.48643 -0.00000 0.00000 0.00000 0.00000 2.48643 R9 2.55376 -0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48837 -0.00000 0.00000 -0.00000 -0.00000 2.48837 R11 2.54294 0.00000 0.00000 -0.00000 -0.00000 2.54294 R12 2.71707 0.00000 0.00000 0.00000 0.00000 2.71707 R13 2.52435 -0.00000 0.00000 -0.00000 -0.00000 2.52435 R14 2.53347 0.00000 0.00000 0.00000 0.00000 2.53347 R15 2.18966 0.00000 0.00000 0.00000 0.00000 2.18966 R16 2.03527 -0.00000 0.00000 0.00000 0.00000 2.03527 R17 2.03345 0.00000 0.00000 0.00000 0.00000 2.03345 R18 2.91675 -0.00000 0.00000 0.00000 0.00000 2.91675 R19 2.04768 -0.00000 0.00000 -0.00000 -0.00000 2.04768 R20 2.05702 0.00000 0.00000 0.00000 0.00000 2.05702 R21 2.95420 -0.00000 0.00000 -0.00000 -0.00000 2.95420 R22 2.77511 -0.00000 0.00000 0.00000 0.00000 2.77511 R23 2.63483 -0.00000 0.00000 -0.00000 -0.00000 2.63483 R24 2.62753 0.00000 0.00000 0.00000 0.00000 2.62753 R25 2.61390 0.00000 0.00000 0.00000 0.00000 2.61390 R26 2.03921 -0.00000 0.00000 0.00000 0.00000 2.03921 R27 2.63618 -0.00000 0.00000 -0.00000 -0.00000 2.63618 R28 2.59433 -0.00000 0.00000 -0.00000 -0.00000 2.59433 R29 2.04946 -0.00000 0.00000 -0.00000 -0.00000 2.04946 R30 2.57046 0.00000 0.00000 0.00000 0.00000 2.57046 R31 2.61316 0.00000 0.00000 0.00000 0.00000 2.61316 R32 2.04186 0.00000 0.00000 0.00000 0.00000 2.04186 R33 2.63261 -0.00000 0.00000 0.00000 0.00000 2.63261 R34 2.03518 -0.00000 0.00000 -0.00000 -0.00000 2.03518 R35 2.77465 0.00000 0.00000 0.00000 0.00000 2.77465 R36 2.64018 -0.00000 0.00000 0.00000 0.00000 2.64018 R37 2.64122 0.00000 0.00000 0.00000 0.00000 2.64122 R38 2.61167 0.00000 0.00000 -0.00000 -0.00000 2.61167 R39 2.04217 -0.00000 0.00000 -0.00000 -0.00000 2.04217 R40 2.64088 -0.00000 0.00000 -0.00000 -0.00000 2.64088 R41 2.04100 -0.00000 0.00000 -0.00000 -0.00000 2.04100 R42 2.64127 -0.00000 0.00000 -0.00000 -0.00000 2.64127 R43 2.69881 -0.00000 0.00000 -0.00000 -0.00000 2.69881 R44 2.61109 0.00000 0.00000 0.00000 0.00000 2.61109 R45 2.04124 0.00000 0.00000 0.00000 0.00000 2.04124 R46 2.04053 0.00000 0.00000 -0.00000 -0.00000 2.04053 A1 1.55286 0.00000 0.00000 0.00000 0.00000 1.55286 A2 1.89948 0.00000 0.00000 -0.00000 -0.00000 1.89948 A3 1.78828 0.00000 0.00000 -0.00000 -0.00000 1.78828 A4 1.78391 0.00000 0.00000 0.00000 0.00000 1.78391 A5 1.91521 -0.00000 0.00000 0.00000 0.00000 1.91521 A6 2.10281 -0.00000 0.00000 0.00000 0.00000 2.10281 A7 2.25650 0.00000 0.00000 -0.00000 -0.00000 2.25650 A8 1.95894 -0.00000 0.00000 0.00000 0.00000 1.95894 A9 2.01197 0.00000 0.00000 -0.00000 -0.00000 2.01197 A10 2.15007 -0.00000 0.00000 -0.00000 -0.00000 2.15007 A11 2.12112 -0.00000 0.00000 0.00000 0.00000 2.12112 A12 1.92524 -0.00000 0.00000 -0.00000 -0.00000 1.92524 A13 2.21875 0.00000 0.00000 0.00000 0.00000 2.21875 A14 2.13919 0.00000 0.00000 -0.00000 -0.00000 2.13919 A15 1.93450 0.00000 0.00000 0.00000 0.00000 1.93450 A16 1.87756 -0.00000 0.00000 -0.00000 -0.00000 1.87756 A17 1.91910 -0.00000 0.00000 -0.00000 -0.00000 1.91910 A18 1.92570 -0.00000 0.00000 0.00000 0.00000 1.92570 A19 1.88581 0.00000 0.00000 0.00000 0.00000 1.88581 A20 1.92151 0.00000 0.00000 -0.00000 -0.00000 1.92151 A21 1.83263 0.00000 0.00000 -0.00000 -0.00000 1.83263 A22 1.94308 -0.00000 0.00000 -0.00000 -0.00000 1.94308 A23 1.95931 0.00000 0.00000 -0.00000 -0.00000 1.95931 A24 1.91532 0.00000 0.00000 0.00000 0.00000 1.91532 A25 1.97051 -0.00000 0.00000 -0.00000 -0.00000 1.97051 A26 1.84494 0.00000 0.00000 0.00000 0.00000 1.84494 A27 2.09276 -0.00000 0.00000 0.00000 0.00000 2.09276 A28 2.11351 0.00000 0.00000 0.00000 0.00000 2.11351 A29 2.07288 -0.00000 0.00000 -0.00000 -0.00000 2.07288 A30 2.07531 0.00000 0.00000 0.00000 0.00000 2.07531 A31 2.13493 -0.00000 0.00000 -0.00000 -0.00000 2.13493 A32 2.07045 -0.00000 0.00000 0.00000 0.00000 2.07045 A33 2.06678 -0.00000 0.00000 -0.00000 -0.00000 2.06678 A34 2.08972 -0.00000 0.00000 -0.00000 -0.00000 2.08972 A35 2.12474 0.00000 0.00000 0.00000 0.00000 2.12474 A36 2.05626 -0.00000 0.00000 -0.00000 -0.00000 2.05626 A37 2.07205 0.00000 0.00000 0.00000 0.00000 2.07205 A38 2.15264 0.00000 0.00000 0.00000 0.00000 2.15264 A39 2.11738 -0.00000 0.00000 -0.00000 -0.00000 2.11738 A40 2.05698 0.00000 0.00000 -0.00000 -0.00000 2.05698 A41 2.11133 -0.00000 0.00000 -0.00000 -0.00000 2.11133 A42 2.11337 0.00000 0.00000 0.00000 0.00000 2.11337 A43 2.22921 0.00000 0.00000 0.00000 0.00000 2.22921 A44 2.04357 -0.00000 0.00000 0.00000 0.00000 2.04357 A45 2.01020 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2.09162 A64 2.09527 0.00000 0.00000 -0.00000 -0.00000 2.09527 A65 2.09238 0.00000 0.00000 0.00000 0.00000 2.09238 A66 2.09554 -0.00000 0.00000 0.00000 0.00000 2.09554 A67 2.09022 -0.00000 0.00000 0.00000 0.00000 2.09022 A68 2.09117 0.00000 0.00000 0.00000 0.00000 2.09117 A69 2.10179 -0.00000 0.00000 -0.00000 -0.00000 2.10179 A70 2.10512 -0.00000 0.00000 0.00000 0.00000 2.10512 A71 2.07568 0.00000 0.00000 -0.00000 -0.00000 2.07568 A72 2.10239 0.00000 0.00000 -0.00000 -0.00000 2.10239 A73 3.14039 0.00000 0.00000 -0.00000 -0.00000 3.14039 A74 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D1 -0.00331 0.00000 0.00000 0.00000 0.00000 -0.00331 D2 3.08612 0.00000 0.00000 0.00000 0.00000 3.08612 D3 -0.00231 -0.00000 0.00000 0.00000 0.00000 -0.00231 D4 3.13036 -0.00000 0.00000 0.00000 0.00000 3.13036 D5 -2.86312 -0.00000 0.00000 -0.00000 -0.00000 -2.86312 D6 -0.79163 0.00000 0.00000 -0.00000 -0.00000 -0.79163 D7 1.27285 0.00000 0.00000 -0.00000 -0.00000 1.27285 D8 0.00408 0.00000 0.00000 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-3.10264 0.00000 0.00000 0.00000 0.00000 -3.10264 D64 0.10828 -0.00000 0.00000 -0.00000 -0.00000 0.10828 D65 0.10687 0.00000 0.00000 0.00000 0.00000 0.10687 D66 -2.96539 0.00000 0.00000 -0.00000 -0.00000 -2.96539 D67 -0.04617 -0.00000 0.00000 -0.00000 -0.00000 -0.04617 D68 3.02264 -0.00000 0.00000 0.00000 0.00000 3.02264 D69 3.03001 0.00000 0.00000 -0.00000 -0.00000 3.03001 D70 -0.05150 -0.00000 0.00000 -0.00000 -0.00000 -0.05150 D71 0.09394 -0.00000 0.00000 -0.00000 -0.00000 0.09394 D72 -3.10423 -0.00000 0.00000 0.00000 0.00000 -3.10423 D73 -3.07043 -0.00000 0.00000 -0.00000 -0.00000 -3.07043 D74 0.01459 -0.00000 0.00000 0.00000 0.00000 0.01459 D75 0.00762 0.00000 0.00000 -0.00000 -0.00000 0.00762 D76 3.13737 0.00000 0.00000 0.00000 0.00000 3.13738 D77 -3.12421 -0.00000 0.00000 -0.00000 -0.00000 -3.12422 D78 0.00554 -0.00000 0.00000 -0.00000 -0.00000 0.00554 D79 -3.06106 -0.00000 0.00000 -0.00004 -0.00004 -3.06110 D80 0.08038 -0.00000 0.00000 -0.00004 -0.00004 0.08034 D81 0.09296 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-0.00000 -0.00000 0.00142 D100 -3.14100 0.00000 0.00000 -0.00000 -0.00000 -3.14100 D101 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D102 -0.00054 0.00000 0.00000 0.00000 0.00000 -0.00054 D103 0.00073 -0.00000 0.00000 -0.00000 -0.00000 0.00073 D104 3.14114 0.00000 0.00000 -0.00000 -0.00000 3.14114 D105 -3.14003 -0.00000 0.00000 -0.00000 -0.00000 -3.14003 D106 0.00038 0.00000 0.00000 -0.00000 -0.00000 0.00038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000142 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-2.836799D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230431 5.330084 7.763599 2 9 0 -0.203580 7.355416 1.467817 3 9 0 3.054922 10.102382 4.835539 4 8 0 2.795750 5.892482 5.092402 5 1 0 1.848591 5.713658 5.056491 6 7 0 4.825379 6.250017 1.486283 7 7 0 4.794775 8.246452 2.543002 8 7 0 4.713263 7.233249 3.433530 9 7 0 1.924307 7.702738 8.770838 10 7 0 -0.168175 9.200038 15.905341 11 6 0 4.864255 7.603944 1.395707 12 6 0 4.719675 6.055159 2.783238 13 6 0 4.478086 7.503276 4.826039 14 6 0 2.992693 7.285282 5.184378 15 6 0 2.086292 8.055937 4.170264 16 6 0 1.291248 7.347087 3.270550 17 6 0 0.557311 8.048023 2.330702 18 6 0 0.529591 9.442633 2.312420 19 6 0 1.357705 10.111249 3.179558 20 6 0 2.140991 9.441470 4.067296 21 6 0 2.641611 7.810412 6.510102 22 6 0 2.259320 7.094469 7.629693 23 6 0 1.765556 5.490817 9.380489 24 6 0 1.654982 6.829081 9.751420 25 6 0 1.266453 7.316553 11.080809 26 6 0 1.070429 6.442314 12.152836 27 6 0 0.701206 6.922703 13.394979 28 6 0 0.523253 8.296112 13.582259 29 6 0 0.719745 9.179050 12.516718 30 6 0 1.088539 8.688660 11.278704 31 6 0 0.141666 8.795879 14.864533 32 1 0 4.952236 8.129960 0.460007 33 1 0 4.647794 5.111001 3.294409 34 1 0 1.281016 6.268615 3.235137 35 1 0 -0.185333 9.941249 1.667081 36 1 0 2.660959 8.883478 6.635185 37 1 0 1.585642 4.618593 9.986067 38 1 0 1.211351 5.378260 12.027247 39 1 0 0.551750 6.243772 14.221551 40 1 0 0.581686 10.239938 12.665853 41 1 0 1.242907 9.360580 10.447641 42 1 0 4.763420 8.531829 5.012633 43 1 0 5.075302 6.832105 5.440655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.047216 0.000000 3 F 5.659342 5.431870 0.000000 4 O 2.787682 4.926842 4.225684 0.000000 5 H 2.760681 4.448074 4.556857 0.964561 0.000000 6 N 6.854541 5.149047 5.403031 4.153471 4.679246 7 N 6.506589 5.189751 3.424513 4.004587 4.627383 8 N 5.341909 5.296631 3.598284 2.868164 3.626225 9 N 2.595714 7.614634 4.745857 4.191340 4.214088 10 N 9.328334 14.554930 11.564735 11.689501 11.572369 11 C 7.256550 5.074437 4.620424 4.568738 5.105757 12 C 5.614808 5.259224 4.833565 3.010015 3.677966 13 C 4.289986 5.763463 2.963248 2.344325 3.189057 14 C 3.325090 4.902438 2.839298 1.409658 1.948159 15 C 4.512549 3.610743 2.359825 2.456462 2.515585 16 C 5.013766 2.341886 3.626484 2.774625 2.483607 17 C 6.301023 1.342844 4.090558 4.157397 3.813999 18 C 7.037135 2.367988 3.630247 5.046518 4.814036 19 C 6.680914 3.600317 2.371265 4.850251 4.806521 20 C 5.529390 4.075037 1.364651 3.751648 3.867892 21 C 2.809333 5.807475 2.868468 2.389997 2.671749 22 C 1.769695 6.640985 4.181844 2.858387 2.949017 23 C 1.690052 8.364485 6.601937 4.428355 4.330532 24 C 2.555302 8.505843 6.069615 4.887231 4.829494 25 C 3.984870 9.724820 7.068441 6.342534 6.261034 26 C 4.674191 10.799374 8.418856 7.288949 7.175972 27 C 6.048753 11.969255 9.429441 8.624457 8.503450 28 C 6.750451 12.172629 9.283161 9.111496 9.006348 29 C 6.299909 11.236387 8.081220 8.380441 8.302904 30 C 4.993988 9.985019 6.883287 7.000251 6.938605 31 C 8.173001 13.478358 10.524958 10.534155 10.421677 32 H 8.281907 5.310182 5.160962 5.578155 6.049694 33 H 5.085793 5.648864 5.461337 2.696953 3.362092 34 H 4.721143 2.551192 4.517277 2.425970 1.986819 35 H 8.016626 2.593563 4.534792 6.083765 5.787700 36 H 3.753036 6.102643 2.208996 3.368145 3.633176 37 H 2.421020 9.124259 7.665421 5.199531 5.056583 38 H 4.384010 10.835716 8.799815 7.132098 7.007853 39 H 6.734830 12.824352 10.452366 9.407460 9.271522 40 H 7.131418 11.590216 8.212773 9.008863 8.943972 41 H 4.942083 9.313981 5.943850 6.566400 6.536925 42 H 4.922907 6.214560 2.327437 3.293059 4.054656 43 H 3.968051 6.627511 3.891377 2.490086 3.436593 6 7 8 9 10 6 N 0.000000 7 N 2.259058 0.000000 8 N 2.184281 1.351394 0.000000 9 N 7.974419 6.879038 6.040328 0.000000 10 N 15.541796 14.286088 13.536719 7.584294 0.000000 11 C 1.357510 1.316787 2.076760 7.940127 15.440283 12 C 1.315764 2.205701 1.345666 6.810283 14.351687 13 C 3.584025 2.421747 1.437812 4.703511 12.133329 14 C 4.255163 3.338894 2.455308 3.765424 11.340037 15 C 4.238833 3.165464 2.849662 4.616954 12.004316 16 C 4.108193 3.689564 3.427784 5.548010 12.853065 17 C 4.707683 4.247416 4.376302 6.592667 13.642738 18 C 5.415634 4.435742 4.862240 6.832542 13.612980 19 C 5.459034 3.961833 4.427997 6.114276 12.849286 20 C 4.904380 3.285439 3.448838 5.019308 12.063575 21 C 5.695825 4.534769 3.753685 2.374247 9.904367 22 C 6.711129 5.799140 4.863012 1.335828 8.877640 23 C 8.500435 7.970002 6.862315 2.299885 7.750570 24 C 8.871259 7.989277 7.030802 1.340654 6.842227 25 C 10.288750 9.284822 8.388582 2.432668 5.374178 26 C 11.309818 10.463010 9.482727 3.708865 4.818763 27 C 12.620553 11.673690 10.743533 4.846350 3.499142 28 C 13.000286 11.836958 11.030982 5.046268 2.586864 29 C 12.128725 10.814371 10.111312 4.202628 3.503085 30 C 10.761155 9.499696 8.763766 2.821337 4.821474 31 C 14.401255 13.182315 12.410042 6.442506 1.158718 32 H 2.145581 2.092183 3.114969 8.855551 16.307115 33 H 2.144345 3.227579 2.127810 6.642722 14.104941 34 H 3.952385 4.091136 3.570742 5.754521 13.085391 35 H 6.226164 5.333015 5.869399 7.741116 14.257550 36 H 6.175032 4.658856 4.145577 2.549081 9.697422 37 H 9.241417 8.880266 7.717136 3.332180 7.687868 38 H 11.177347 10.536525 9.463422 4.063952 5.616822 39 H 13.433205 12.585805 11.605113 5.807130 3.477492 40 H 12.605998 11.144336 10.552056 4.838507 3.483959 41 H 10.139805 8.737297 8.109665 2.454468 5.639452 42 H 4.200672 2.486263 2.045090 4.782474 11.975734 43 H 4.004790 3.236583 2.078591 4.666572 11.941977 11 12 13 14 15 11 C 0.000000 12 C 2.084437 0.000000 13 C 3.453467 2.515639 0.000000 14 C 4.237725 3.203302 1.543477 0.000000 15 C 3.952157 3.586316 2.540896 1.563297 0.000000 16 C 4.043190 3.696033 3.549630 2.561536 1.394291 17 C 4.429581 4.636978 4.679309 3.828358 2.392036 18 C 4.796921 5.408646 5.066556 4.355362 2.792459 19 C 4.665254 5.283159 4.387391 3.831263 2.395129 20 C 4.234389 4.445843 3.129584 2.573405 1.390431 21 C 5.580305 4.613976 2.510586 1.468524 2.417333 22 C 6.775532 5.533683 3.598684 2.560042 3.594719 23 C 8.821790 7.250450 5.670170 4.725814 5.816283 24 C 8.984308 7.651593 5.716978 4.780739 5.730663 25 C 10.335761 9.075546 7.033605 6.144004 6.998174 26 C 11.465527 10.062617 8.149829 7.277712 8.207143 27 C 12.719182 11.380236 9.382357 8.532078 9.396703 28 C 12.955132 11.800453 9.640575 8.811602 9.543920 29 C 11.972251 10.977193 8.722379 7.906698 8.531830 30 C 10.635142 9.606946 7.384514 6.537284 7.205953 31 C 14.322459 13.207097 11.011209 10.203709 10.894791 32 H 1.077018 3.123504 4.436190 5.183914 4.688830 33 H 3.141129 1.076057 2.845640 3.322474 4.000132 34 H 4.243372 3.474788 3.778440 2.786214 2.171969 35 H 5.570904 6.356618 6.137605 5.433727 3.870479 36 H 5.826135 5.203383 2.912030 2.183832 2.662874 37 H 9.667260 7.985402 6.581301 5.669854 6.774182 38 H 11.459800 9.910512 8.188080 7.323577 8.346715 39 H 13.599633 12.175475 10.260512 9.418781 10.327977 40 H 12.341193 11.502235 9.172455 8.397346 8.899928 41 H 9.906434 9.041946 6.746730 5.922039 6.466749 42 H 3.735410 3.332568 1.083584 2.172291 2.846590 43 H 4.123334 2.791412 1.088527 2.146697 3.470712 16 17 18 19 20 16 C 0.000000 17 C 1.383217 0.000000 18 C 2.426819 1.395005 0.000000 19 C 2.766458 2.370251 1.372861 0.000000 20 C 2.396520 2.732306 2.382478 1.360228 0.000000 21 C 3.540176 4.676339 4.974465 4.246738 2.979642 22 C 4.472483 5.646717 6.064588 5.451382 4.267679 23 C 6.403285 7.595963 8.191585 7.743789 6.631639 24 C 6.511706 7.599853 7.964665 7.351896 6.274556 25 C 7.810358 8.809217 9.052504 8.381432 7.380342 26 C 8.930978 9.965736 10.301854 9.698624 8.690051 27 C 10.150483 11.122287 11.366733 10.721596 9.768461 28 C 10.383728 11.254343 11.328010 10.592790 9.719230 29 C 9.443216 10.249904 10.209473 9.405240 8.572137 30 C 8.122280 8.986621 9.015273 8.227537 7.326580 31 C 11.740570 12.563000 12.574749 11.821488 10.999746 32 H 4.681332 4.777194 4.971351 4.923628 4.757698 33 H 4.033242 5.127073 6.056973 5.986681 5.063040 34 H 1.079101 2.123215 3.389754 3.843800 3.391025 35 H 3.388375 2.139210 1.084526 2.167361 3.379733 36 H 3.944284 4.863322 4.851977 3.891947 2.678764 37 H 7.254620 8.451217 9.125320 8.749274 7.655091 38 H 8.975656 10.078611 10.552810 10.035148 8.985250 39 H 11.031255 12.026955 12.331286 11.727427 10.763821 40 H 9.856154 10.565057 10.384218 9.518852 8.775201 41 H 7.454336 8.250912 8.166846 7.307647 6.443749 42 H 4.061335 5.011804 5.103531 4.177754 2.932276 43 H 4.392451 5.618052 6.104441 5.448475 4.159938 21 22 23 24 25 21 C 0.000000 22 C 1.382826 0.000000 23 C 3.793036 2.425034 0.000000 24 C 3.527406 2.222022 1.393115 0.000000 25 C 4.798575 3.597958 2.544308 1.468283 0.000000 26 C 6.015044 4.722032 3.012384 2.501617 1.397126 27 C 7.207963 5.974591 4.393094 3.767489 2.414540 28 C 7.398564 6.315926 5.202679 4.255387 2.787317 29 C 6.453385 5.531617 4.953052 3.747518 2.414461 30 C 5.091455 4.150597 3.779918 2.472142 1.397675 31 C 8.775956 7.728012 6.605694 5.683515 4.215462 32 H 6.484191 7.728417 9.833361 9.944573 11.271559 33 H 4.653199 5.332320 6.744769 7.321319 8.770743 34 H 3.867008 4.577252 6.213300 6.551024 7.915361 35 H 5.998911 7.045085 9.116413 8.856009 9.880030 36 H 1.080505 2.085884 4.455175 3.865677 4.915635 37 H 4.835816 3.483720 1.076972 2.223989 2.929049 38 H 6.196765 4.835503 2.706500 2.735156 2.157721 39 H 8.141765 6.862366 5.047390 4.641312 3.394985 40 H 6.931029 6.170197 5.894855 4.613006 3.395210 41 H 4.456861 3.756219 4.048091 2.657633 2.139977 42 H 2.695353 3.896861 6.108445 5.917587 7.108335 43 H 2.832605 3.576378 5.317496 5.502844 6.823002 26 27 28 29 30 26 C 0.000000 27 C 1.382035 0.000000 28 C 2.404001 1.397495 0.000000 29 C 2.783004 2.421319 1.397700 0.000000 30 C 2.410499 2.783389 2.404165 1.381727 0.000000 31 C 3.708796 2.445703 1.428146 2.448107 3.710288 32 H 12.435385 13.669024 13.850523 12.821031 11.501499 33 H 9.645810 10.994513 11.532416 10.818020 9.445469 34 H 8.921876 10.197372 10.571087 9.743377 8.401942 35 H 11.125221 12.142535 12.049068 10.913970 9.776248 36 H 6.239674 7.306167 7.292230 6.200653 4.906396 37 H 2.878591 4.208542 5.252182 5.286940 4.299241 38 H 1.080668 2.125146 3.377189 3.863581 3.396197 39 H 2.141969 1.080049 2.149792 3.398608 3.863415 40 H 3.863159 3.398522 2.149807 1.080178 2.141855 41 H 3.384334 3.863093 3.387746 2.141899 1.079801 42 H 8.305826 9.452755 9.564155 8.548771 7.265878 43 H 7.825874 9.078116 9.441938 8.634217 7.309165 31 32 33 34 35 31 C 0.000000 32 H 15.201164 0.000000 33 H 12.951883 4.152184 0.000000 34 H 11.955251 4.964253 3.560727 0.000000 35 H 13.251096 5.579642 7.024144 4.254083 0.000000 36 H 8.606781 6.629522 5.416629 4.505782 5.822570 37 H 6.582873 10.696237 7.375468 6.956323 10.033572 38 H 4.568866 12.464634 9.388451 8.837352 11.406342 39 H 2.663615 14.570589 11.724468 11.010619 13.108369 40 H 2.667043 13.135310 11.430799 10.256650 11.029529 41 H 4.586999 10.725035 8.990044 7.847414 8.914891 42 H 10.885323 4.574227 3.829846 4.517606 6.137536 43 H 10.816961 5.148439 2.784121 4.424753 7.181986 36 37 38 39 40 36 H 0.000000 37 H 5.529373 0.000000 38 H 6.592590 2.209887 0.000000 39 H 8.304803 4.652898 2.449317 0.000000 40 H 6.521680 6.307828 4.943704 4.288407 0.000000 41 H 4.095524 4.776710 4.284276 4.943136 2.476075 42 H 2.678932 7.081436 8.471540 10.381596 8.886861 43 H 3.385866 6.143137 7.773479 9.895089 9.165664 41 42 43 41 H 0.000000 42 H 6.528411 0.000000 43 H 6.793404 1.780319 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3366377 0.0584630 0.0557307 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.4822060798 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.4469601011 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-47478.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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1742. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 2686 2459. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 546. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3295 222. Error on total polarization charges = 0.00602 SCF Done: E(RPW6B95D3) = -1756.79213802 A.U. after 5 cycles NFock= 5 Conv=0.63D-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 -0.000000560 -0.000000083 -0.000000201 2 9 -0.000000983 0.000001136 0.000000397 3 9 0.000000414 -0.000000161 -0.000000010 4 8 -0.000000850 -0.000000077 -0.000000220 5 1 -0.000000893 0.000000238 -0.000000083 6 7 -0.000001330 -0.000000483 -0.000000517 7 7 -0.000000523 -0.000000528 -0.000000394 8 7 -0.000000703 -0.000000575 -0.000000433 9 7 0.000000343 -0.000000068 0.000000073 10 7 0.000002022 0.000000131 0.000000505 11 6 -0.000000930 -0.000000493 -0.000000455 12 6 -0.000001189 -0.000000531 -0.000000561 13 6 -0.000000362 -0.000000592 -0.000000412 14 6 -0.000000358 -0.000000226 -0.000000110 15 6 -0.000000335 0.000000320 0.000000016 16 6 -0.000000726 0.000000499 0.000000112 17 6 -0.000000639 0.000000744 0.000000282 18 6 -0.000000178 0.000000848 0.000000388 19 6 0.000000232 0.000000486 0.000000378 20 6 0.000000130 0.000000246 0.000000131 21 6 0.000000003 -0.000000127 -0.000000043 22 6 -0.000000027 -0.000000064 -0.000000085 23 6 -0.000000268 -0.000000021 -0.000000040 24 6 0.000000229 -0.000000019 0.000000018 25 6 0.000000626 0.000000002 0.000000131 26 6 0.000000516 0.000000003 0.000000116 27 6 0.000000900 0.000000012 0.000000196 28 6 0.000001350 0.000000070 0.000000314 29 6 0.000001439 0.000000068 0.000000321 30 6 0.000001074 0.000000048 0.000000269 31 6 0.000001715 0.000000106 0.000000436 32 1 -0.000000913 -0.000000445 -0.000000430 33 1 -0.000001399 -0.000000542 -0.000000586 34 1 -0.000001033 0.000000532 0.000000054 35 1 -0.000000153 0.000001114 0.000000538 36 1 0.000000376 -0.000000143 -0.000000002 37 1 -0.000000431 -0.000000033 -0.000000097 38 1 0.000000172 -0.000000048 0.000000011 39 1 0.000000809 0.000000018 0.000000184 40 1 0.000001801 0.000000108 0.000000447 41 1 0.000001145 0.000000046 0.000000275 42 1 -0.000000023 -0.000000695 -0.000000371 43 1 -0.000000495 -0.000000820 -0.000000542 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002022 RMS 0.000000593 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 0.000000017 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= 2.36D-11 DEPred=-2.84D-12 R=-8.34D+00 Trust test=-8.34D+00 RLast= 7.89D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 0 0 1 1 0 -1 1 0 Eigenvalues --- 0.00090 0.00355 0.00556 0.00669 0.01089 Eigenvalues --- 0.01191 0.01459 0.01530 0.01619 0.01841 Eigenvalues --- 0.01853 0.01884 0.01976 0.02092 0.02121 Eigenvalues --- 0.02123 0.02145 0.02182 0.02188 0.02215 Eigenvalues --- 0.02228 0.02234 0.02254 0.02259 0.02292 Eigenvalues --- 0.02309 0.02373 0.02431 0.02508 0.02523 Eigenvalues --- 0.02590 0.03435 0.04326 0.05326 0.05456 Eigenvalues --- 0.05611 0.06243 0.06384 0.07207 0.07490 Eigenvalues --- 0.08110 0.08142 0.09306 0.12732 0.13095 Eigenvalues --- 0.15403 0.15732 0.15840 0.15915 0.15985 Eigenvalues --- 0.16001 0.16005 0.16010 0.16035 0.16126 Eigenvalues --- 0.16221 0.16617 0.19846 0.21633 0.22053 Eigenvalues --- 0.22870 0.23071 0.23323 0.23449 0.23659 Eigenvalues --- 0.23931 0.24328 0.24802 0.24913 0.24934 Eigenvalues --- 0.25180 0.25843 0.25897 0.26288 0.26702 Eigenvalues --- 0.27592 0.31369 0.32941 0.34253 0.34689 Eigenvalues --- 0.34928 0.35422 0.35517 0.35799 0.35861 Eigenvalues --- 0.35884 0.35948 0.35990 0.36068 0.36275 Eigenvalues --- 0.36455 0.36539 0.37110 0.38682 0.39771 Eigenvalues --- 0.40554 0.41188 0.41802 0.42300 0.43014 Eigenvalues --- 0.43801 0.44842 0.45061 0.46156 0.46348 Eigenvalues --- 0.46708 0.47255 0.47528 0.47676 0.49474 Eigenvalues --- 0.49908 0.51419 0.52342 0.52724 0.53600 Eigenvalues --- 0.53940 0.54466 0.54676 0.56076 0.57076 Eigenvalues --- 0.60952 0.67490 1.28701 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 97 96 95 94 93 92 91 90 89 88 RFO step: Lambda=-6.86001483D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.95993358D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003973 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34424 0.00000 0.00000 0.00000 0.00000 3.34424 R2 3.19374 0.00000 0.00000 0.00000 0.00000 3.19374 R3 2.53761 -0.00000 0.00000 -0.00000 -0.00000 2.53761 R4 2.57882 -0.00000 0.00000 -0.00000 -0.00000 2.57882 R5 1.82276 -0.00000 0.00000 0.00000 0.00000 1.82276 R6 2.66387 -0.00000 0.00000 -0.00000 -0.00000 2.66387 R7 2.56532 0.00000 0.00000 -0.00000 -0.00000 2.56532 R8 2.48643 -0.00000 0.00000 -0.00000 -0.00000 2.48643 R9 2.55376 -0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48837 0.00000 0.00000 0.00000 0.00000 2.48837 R11 2.54294 0.00000 0.00000 0.00000 0.00000 2.54294 R12 2.71707 -0.00000 0.00000 -0.00000 -0.00000 2.71707 R13 2.52435 0.00000 0.00000 0.00000 0.00000 2.52435 R14 2.53347 -0.00000 0.00000 -0.00000 -0.00000 2.53347 R15 2.18966 0.00000 0.00000 -0.00000 -0.00000 2.18966 R16 2.03527 -0.00000 0.00000 0.00000 0.00000 2.03527 R17 2.03345 -0.00000 0.00000 0.00000 0.00000 2.03345 R18 2.91675 -0.00000 0.00000 0.00000 0.00000 2.91675 R19 2.04768 0.00000 0.00000 0.00000 0.00000 2.04768 R20 2.05702 -0.00000 0.00000 0.00000 0.00000 2.05702 R21 2.95420 0.00000 0.00000 0.00000 0.00000 2.95420 R22 2.77511 -0.00000 0.00000 -0.00000 -0.00000 2.77511 R23 2.63483 0.00000 0.00000 0.00000 0.00000 2.63483 R24 2.62753 -0.00000 0.00000 -0.00000 -0.00000 2.62753 R25 2.61390 -0.00000 0.00000 0.00000 0.00000 2.61390 R26 2.03921 -0.00000 0.00000 -0.00000 -0.00000 2.03921 R27 2.63618 0.00000 0.00000 -0.00000 -0.00000 2.63618 R28 2.59433 0.00000 0.00000 0.00000 0.00000 2.59433 R29 2.04946 0.00000 0.00000 0.00000 0.00000 2.04946 R30 2.57046 -0.00000 0.00000 -0.00000 -0.00000 2.57046 R31 2.61316 -0.00000 0.00000 -0.00000 -0.00000 2.61316 R32 2.04186 -0.00000 0.00000 -0.00000 -0.00000 2.04186 R33 2.63261 -0.00000 0.00000 -0.00000 -0.00000 2.63261 R34 2.03518 0.00000 0.00000 0.00000 0.00000 2.03518 R35 2.77465 -0.00000 0.00000 -0.00000 -0.00000 2.77465 R36 2.64018 0.00000 0.00000 -0.00000 -0.00000 2.64018 R37 2.64122 -0.00000 0.00000 -0.00000 -0.00000 2.64122 R38 2.61167 -0.00000 0.00000 0.00000 0.00000 2.61167 R39 2.04217 0.00000 0.00000 0.00000 0.00000 2.04217 R40 2.64088 0.00000 0.00000 0.00000 0.00000 2.64088 R41 2.04100 0.00000 0.00000 0.00000 0.00000 2.04100 R42 2.64127 0.00000 0.00000 0.00000 0.00000 2.64127 R43 2.69881 0.00000 0.00000 0.00000 0.00000 2.69881 R44 2.61109 -0.00000 0.00000 -0.00000 -0.00000 2.61109 R45 2.04124 -0.00000 0.00000 0.00000 0.00000 2.04124 R46 2.04053 -0.00000 0.00000 0.00000 0.00000 2.04053 A1 1.55286 -0.00000 0.00000 -0.00000 -0.00000 1.55286 A2 1.89948 -0.00000 0.00000 -0.00000 -0.00000 1.89948 A3 1.78828 0.00000 0.00000 -0.00000 -0.00000 1.78828 A4 1.78391 -0.00000 0.00000 -0.00000 -0.00000 1.78391 A5 1.91521 0.00000 0.00000 -0.00000 -0.00000 1.91521 A6 2.10281 0.00000 0.00000 -0.00000 -0.00000 2.10281 A7 2.25650 -0.00000 0.00000 0.00000 0.00000 2.25650 A8 1.95894 0.00000 0.00000 -0.00000 -0.00000 1.95894 A9 2.01197 0.00000 0.00000 0.00000 0.00000 2.01197 A10 2.15007 0.00000 0.00000 0.00000 0.00000 2.15007 A11 2.12112 -0.00000 0.00000 -0.00000 -0.00000 2.12112 A12 1.92524 0.00000 0.00000 0.00000 0.00000 1.92524 A13 2.21875 -0.00000 0.00000 -0.00000 -0.00000 2.21875 A14 2.13919 -0.00000 0.00000 0.00000 0.00000 2.13919 A15 1.93450 -0.00000 0.00000 -0.00000 -0.00000 1.93450 A16 1.87756 0.00000 0.00000 0.00000 0.00000 1.87756 A17 1.91910 0.00000 0.00000 0.00000 0.00000 1.91910 A18 1.92570 0.00000 0.00000 -0.00000 -0.00000 1.92570 A19 1.88581 0.00000 0.00000 0.00000 0.00000 1.88581 A20 1.92151 -0.00000 0.00000 0.00000 0.00000 1.92151 A21 1.83263 -0.00000 0.00000 0.00000 0.00000 1.83263 A22 1.94308 0.00000 0.00000 -0.00000 -0.00000 1.94308 A23 1.95931 0.00000 0.00000 0.00000 0.00000 1.95931 A24 1.91532 -0.00000 0.00000 -0.00000 -0.00000 1.91532 A25 1.97051 0.00000 0.00000 -0.00000 -0.00000 1.97051 A26 1.84494 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2.04357 A45 2.01020 0.00000 0.00000 0.00000 0.00000 2.01020 A46 1.96628 -0.00000 0.00000 0.00000 0.00000 1.96628 A47 2.19193 -0.00000 0.00000 -0.00000 -0.00000 2.19193 A48 2.12377 0.00000 0.00000 -0.00000 -0.00000 2.12377 A49 1.94758 -0.00000 0.00000 -0.00000 -0.00000 1.94757 A50 2.10236 0.00000 0.00000 0.00000 0.00000 2.10236 A51 2.23321 -0.00000 0.00000 -0.00000 -0.00000 2.23321 A52 1.99908 0.00000 0.00000 0.00000 0.00000 1.99908 A53 2.09328 0.00000 0.00000 0.00000 0.00000 2.09328 A54 2.19076 -0.00000 0.00000 -0.00000 -0.00000 2.19076 A55 2.12246 -0.00000 0.00000 -0.00000 -0.00000 2.12246 A56 2.08037 0.00000 0.00000 0.00000 0.00000 2.08037 A57 2.08036 -0.00000 0.00000 0.00000 0.00000 2.08036 A58 2.10554 0.00000 0.00000 -0.00000 -0.00000 2.10554 A59 2.10442 -0.00000 0.00000 -0.00000 -0.00000 2.10442 A60 2.07321 0.00000 0.00000 0.00000 0.00000 2.07321 A61 2.08986 -0.00000 0.00000 -0.00000 -0.00000 2.08986 A62 2.10170 0.00000 0.00000 0.00000 0.00000 2.10170 A63 2.09162 -0.00000 0.00000 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0.00000 0.00000 0.00822 D27 -3.08352 0.00000 0.00000 0.00000 0.00000 -3.08352 D28 -0.01022 -0.00000 0.00000 -0.00000 -0.00000 -0.01022 D29 -3.14069 -0.00000 0.00000 0.00000 0.00000 -3.14069 D30 1.21083 -0.00000 0.00000 -0.00000 -0.00000 1.21083 D31 -0.87924 -0.00000 0.00000 -0.00000 -0.00000 -0.87924 D32 -2.93236 0.00000 0.00000 -0.00000 -0.00000 -2.93236 D33 -2.99446 -0.00000 0.00000 -0.00000 -0.00000 -2.99446 D34 1.19865 -0.00000 0.00000 -0.00000 -0.00000 1.19865 D35 -0.85447 0.00000 0.00000 -0.00000 -0.00000 -0.85447 D36 -0.89297 0.00000 0.00000 -0.00000 -0.00000 -0.89297 D37 -2.98304 -0.00000 0.00000 -0.00000 -0.00000 -2.98304 D38 1.24702 0.00000 0.00000 -0.00000 -0.00000 1.24702 D39 -0.07081 0.00000 0.00000 0.00000 0.00000 -0.07081 D40 -3.11477 0.00000 0.00000 0.00000 0.00000 -3.11477 D41 1.95042 -0.00000 0.00000 0.00000 0.00000 1.95042 D42 -1.09354 0.00000 0.00000 0.00000 0.00000 -1.09354 D43 -2.20289 0.00000 0.00000 0.00000 0.00000 -2.20289 D44 1.03634 0.00000 0.00000 0.00000 0.00000 1.03634 D45 0.08882 0.00000 0.00000 0.00000 0.00000 0.08882 D46 -3.02962 0.00000 0.00000 0.00000 0.00000 -3.02962 D47 -1.97871 0.00000 0.00000 0.00000 0.00000 -1.97870 D48 1.18604 0.00000 0.00000 0.00000 0.00000 1.18604 D49 2.21045 0.00000 0.00000 0.00000 0.00000 2.21045 D50 -0.90800 0.00000 0.00000 0.00000 0.00000 -0.90800 D51 -3.07612 0.00000 0.00000 0.00000 0.00000 -3.07612 D52 -0.01163 0.00000 0.00000 -0.00000 -0.00000 -0.01163 D53 -0.02989 0.00000 0.00000 0.00000 0.00000 -0.02989 D54 3.03459 -0.00000 0.00000 -0.00000 -0.00000 3.03459 D55 0.05172 -0.00000 0.00000 -0.00000 -0.00000 0.05172 D56 3.13505 -0.00000 0.00000 -0.00000 -0.00000 3.13505 D57 -2.99332 0.00000 0.00000 -0.00000 -0.00000 -2.99332 D58 0.09000 -0.00000 0.00000 -0.00000 -0.00000 0.09000 D59 3.13999 0.00000 0.00000 0.00000 0.00000 3.13999 D60 -0.06866 0.00000 0.00000 0.00000 0.00000 -0.06866 D61 0.07263 0.00000 0.00000 0.00000 0.00000 0.07263 D62 -3.13603 0.00000 0.00000 0.00000 0.00000 -3.13603 D63 -3.10264 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0.00007 0.09299 D82 -3.04882 0.00000 0.00000 0.00007 0.00007 -3.04875 D83 -3.13844 -0.00000 0.00000 0.00000 0.00000 -3.13844 D84 0.01037 0.00000 0.00000 0.00001 0.00001 0.01038 D85 0.00330 -0.00000 0.00000 0.00000 0.00000 0.00331 D86 -3.13107 0.00000 0.00000 0.00001 0.00001 -3.13106 D87 3.13867 -0.00000 0.00000 -0.00000 -0.00000 3.13867 D88 -0.00176 0.00000 0.00000 -0.00000 -0.00000 -0.00176 D89 -0.00307 -0.00000 0.00000 -0.00000 -0.00000 -0.00307 D90 3.13969 0.00000 0.00000 -0.00000 -0.00000 3.13968 D91 -0.00119 0.00000 0.00000 -0.00000 -0.00000 -0.00119 D92 -3.14033 0.00000 0.00000 0.00000 0.00000 -3.14033 D93 3.13331 0.00000 0.00000 -0.00001 -0.00001 3.13330 D94 -0.00582 -0.00000 0.00000 -0.00000 -0.00000 -0.00583 D95 -0.00119 -0.00000 0.00000 -0.00000 -0.00000 -0.00119 D96 3.14154 -0.00000 0.00000 -0.00000 -0.00000 3.14154 D97 3.13796 -0.00000 0.00000 -0.00000 -0.00000 3.13796 D98 -0.00250 -0.00000 0.00000 -0.00000 -0.00000 -0.00250 D99 0.00142 -0.00000 0.00000 0.00000 0.00000 0.00142 D100 -3.14100 -0.00000 0.00000 0.00000 0.00000 -3.14100 D101 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D102 -0.00054 -0.00000 0.00000 -0.00000 -0.00000 -0.00054 D103 0.00073 0.00000 0.00000 0.00000 0.00000 0.00073 D104 3.14114 -0.00000 0.00000 0.00000 0.00000 3.14114 D105 -3.14003 0.00000 0.00000 0.00000 0.00000 -3.14003 D106 0.00038 -0.00000 0.00000 0.00000 0.00000 0.00038 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=-8.786203D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230410 5.330083 7.763595 2 9 0 -0.203578 7.355448 1.467812 3 9 0 3.054945 10.102379 4.835542 4 8 0 2.795734 5.892481 5.092399 5 1 0 1.848573 5.713666 5.056487 6 7 0 4.825371 6.250004 1.486283 7 7 0 4.794783 8.246437 2.543005 8 7 0 4.713261 7.233233 3.433531 9 7 0 1.924306 7.702738 8.770838 10 7 0 -0.168174 9.200033 15.905344 11 6 0 4.864258 7.603930 1.395710 12 6 0 4.719663 6.055145 2.783237 13 6 0 4.478085 7.503260 4.826040 14 6 0 2.992690 7.285279 5.184377 15 6 0 2.086297 8.055944 4.170264 16 6 0 1.291248 7.347102 3.270548 17 6 0 0.557319 8.048046 2.330699 18 6 0 0.529612 9.442657 2.312418 19 6 0 1.357731 10.111263 3.179559 20 6 0 2.141009 9.441477 4.067297 21 6 0 2.641612 7.810410 6.510102 22 6 0 2.259314 7.094468 7.629692 23 6 0 1.765539 5.490817 9.380486 24 6 0 1.654977 6.829082 9.751420 25 6 0 1.266451 7.316553 11.080809 26 6 0 1.070498 6.442320 12.152853 27 6 0 0.701276 6.922708 13.394997 28 6 0 0.523253 8.296110 13.582260 29 6 0 0.719676 9.179043 12.516702 30 6 0 1.088470 8.688655 11.278687 31 6 0 0.141667 8.795876 14.864535 32 1 0 4.952246 8.129946 0.460011 33 1 0 4.647772 5.110986 3.294408 34 1 0 1.281006 6.268631 3.235133 35 1 0 -0.185305 9.941280 1.667078 36 1 0 2.660968 8.883475 6.635187 37 1 0 1.585611 4.618595 9.986063 38 1 0 1.211480 5.378272 12.027278 39 1 0 0.551876 6.243781 14.221583 40 1 0 0.581563 10.239925 12.665825 41 1 0 1.242785 9.360570 10.447611 42 1 0 4.763428 8.531810 5.012637 43 1 0 5.075295 6.832083 5.440657 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.047218 0.000000 3 F 5.659342 5.431870 0.000000 4 O 2.787682 4.926842 4.225684 0.000000 5 H 2.760682 4.448074 4.556858 0.964561 0.000000 6 N 6.854540 5.149045 5.403030 4.153470 4.679245 7 N 6.506588 5.189751 3.424513 4.004587 4.627383 8 N 5.341908 5.296630 3.598283 2.868164 3.626225 9 N 2.595714 7.614637 4.745858 4.191340 4.214089 10 N 9.328332 14.554932 11.564740 11.689500 11.572368 11 C 7.256549 5.074436 4.620423 4.568737 5.105756 12 C 5.614807 5.259223 4.833564 3.010014 3.677965 13 C 4.289985 5.763463 2.963247 2.344325 3.189057 14 C 3.325090 4.902439 2.839298 1.409658 1.948159 15 C 4.512550 3.610743 2.359825 2.456462 2.515585 16 C 5.013767 2.341886 3.626484 2.774625 2.483607 17 C 6.301025 1.342844 4.090558 4.157397 3.813999 18 C 7.037137 2.367988 3.630247 5.046518 4.814036 19 C 6.680916 3.600317 2.371265 4.850251 4.806522 20 C 5.529391 4.075037 1.364651 3.751648 3.867892 21 C 2.809333 5.807476 2.868469 2.389997 2.671749 22 C 1.769695 6.640987 4.181845 2.858387 2.949018 23 C 1.690052 8.364488 6.601938 4.428355 4.330534 24 C 2.555302 8.505847 6.069615 4.887230 4.829495 25 C 3.984870 9.724824 7.068443 6.342534 6.261035 26 C 4.674190 10.799405 8.418853 7.288949 7.175984 27 C 6.048751 11.969284 9.429439 8.624457 8.503459 28 C 6.750449 12.172632 9.283165 9.111495 9.006348 29 C 6.299908 11.236364 8.081228 8.380441 8.302894 30 C 4.993987 9.984993 6.883296 7.000250 6.938594 31 C 8.172999 13.478361 10.524963 10.534155 10.421677 32 H 8.281906 5.310181 5.160961 5.578155 6.049693 33 H 5.085792 5.648863 5.461336 2.696952 3.362092 34 H 4.721144 2.551193 4.517277 2.425969 1.986819 35 H 8.016629 2.593563 4.534792 6.083765 5.787701 36 H 3.753036 6.102643 2.208996 3.368145 3.633176 37 H 2.421021 9.124262 7.665422 5.199532 5.056584 38 H 4.384008 10.835770 8.799807 7.132097 7.007874 39 H 6.734829 12.824397 10.452363 9.407460 9.271538 40 H 7.131416 11.590174 8.212786 9.008862 8.943956 41 H 4.942082 9.313929 5.943864 6.566399 6.536904 42 H 4.922906 6.214560 2.327437 3.293059 4.054656 43 H 3.968049 6.627511 3.891377 2.490086 3.436593 6 7 8 9 10 6 N 0.000000 7 N 2.259058 0.000000 8 N 2.184281 1.351394 0.000000 9 N 7.974419 6.879037 6.040327 0.000000 10 N 15.541797 14.286091 13.536721 7.584295 0.000000 11 C 1.357510 1.316787 2.076760 7.940126 15.440285 12 C 1.315764 2.205701 1.345666 6.810282 14.351688 13 C 3.584025 2.421747 1.437812 4.703510 12.133331 14 C 4.255163 3.338894 2.455308 3.765424 11.340038 15 C 4.238832 3.165464 2.849661 4.616956 12.004319 16 C 4.108193 3.689564 3.427784 5.548012 12.853067 17 C 4.707681 4.247416 4.376302 6.592669 13.642741 18 C 5.415632 4.435741 4.862239 6.832545 13.612986 19 C 5.459032 3.961831 4.427995 6.114279 12.849293 20 C 4.904378 3.285438 3.448837 5.019309 12.063580 21 C 5.695825 4.534769 3.753685 2.374247 9.904368 22 C 6.711128 5.799140 4.863011 1.335828 8.877641 23 C 8.500433 7.970001 6.862314 2.299885 7.750567 24 C 8.871257 7.989275 7.030800 1.340654 6.842227 25 C 10.288749 9.284821 8.388581 2.432668 5.374177 26 C 11.309808 10.462998 9.482712 3.708863 4.818763 27 C 12.620545 11.673680 10.743521 4.846349 3.499142 28 C 13.000286 11.836959 11.030983 5.046268 2.586864 29 C 12.128732 10.814384 10.111325 4.202631 3.503085 30 C 10.761163 9.499709 8.763780 2.821340 4.821474 31 C 14.401256 13.182317 12.410043 6.442507 1.158718 32 H 2.145581 2.092183 3.114969 8.855551 16.307118 33 H 2.144345 3.227579 2.127810 6.642721 14.104940 34 H 3.952385 4.091136 3.570742 5.754523 13.085391 35 H 6.226161 5.333013 5.869398 7.741120 14.257558 36 H 6.175032 4.658856 4.145577 2.549081 9.697425 37 H 9.241417 8.880267 7.717137 3.332180 7.687862 38 H 11.177329 10.536501 9.463394 4.063946 5.616823 39 H 13.433192 12.585789 11.605094 5.807128 3.477492 40 H 12.606011 11.144357 10.552079 4.838512 3.483958 41 H 10.139820 8.737322 8.109691 2.454474 5.639452 42 H 4.200672 2.486263 2.045090 4.782473 11.975737 43 H 4.004790 3.236583 2.078591 4.666570 11.941977 11 12 13 14 15 11 C 0.000000 12 C 2.084437 0.000000 13 C 3.453467 2.515639 0.000000 14 C 4.237725 3.203301 1.543477 0.000000 15 C 3.952156 3.586315 2.540896 1.563297 0.000000 16 C 4.043190 3.696032 3.549630 2.561537 1.394291 17 C 4.429579 4.636977 4.679308 3.828358 2.392036 18 C 4.796918 5.408644 5.066556 4.355362 2.792459 19 C 4.665251 5.283158 4.387390 3.831263 2.395129 20 C 4.234388 4.445842 3.129584 2.573405 1.390430 21 C 5.580305 4.613976 2.510585 1.468524 2.417334 22 C 6.775531 5.533682 3.598683 2.560042 3.594720 23 C 8.821789 7.250448 5.670168 4.725814 5.816285 24 C 8.984307 7.651591 5.716976 4.780739 5.730665 25 C 10.335761 9.075545 7.033604 6.144004 6.998177 26 C 11.465517 10.062604 8.149811 7.277709 8.207153 27 C 12.719174 11.380226 9.382342 8.532075 9.396712 28 C 12.955132 11.800452 9.640576 8.811602 9.543923 29 C 11.972261 10.977202 8.722395 7.906701 8.531825 30 C 10.635152 9.606956 7.384531 6.537288 7.205946 31 C 14.322460 13.207097 11.011210 10.203710 10.894793 32 H 1.077018 3.123504 4.436190 5.183914 4.688829 33 H 3.141129 1.076057 2.845640 3.322474 4.000132 34 H 4.243372 3.474787 3.778440 2.786214 2.171969 35 H 5.570901 6.356616 6.137605 5.433727 3.870479 36 H 5.826135 5.203383 2.912030 2.183832 2.662875 37 H 9.667260 7.985402 6.581302 5.669855 6.774184 38 H 11.459781 9.910488 8.188046 7.323569 8.346729 39 H 13.599620 12.175458 10.260488 9.418778 10.327991 40 H 12.341209 11.502251 9.172482 8.397352 8.899918 41 H 9.906451 9.041966 6.746764 5.922046 6.466734 42 H 3.735410 3.332568 1.083584 2.172291 2.846590 43 H 4.123334 2.791413 1.088527 2.146697 3.470712 16 17 18 19 20 16 C 0.000000 17 C 1.383217 0.000000 18 C 2.426819 1.395005 0.000000 19 C 2.766457 2.370251 1.372861 0.000000 20 C 2.396520 2.732307 2.382478 1.360228 0.000000 21 C 3.540176 4.676340 4.974467 4.246739 2.979643 22 C 4.472484 5.646718 6.064590 5.451384 4.267681 23 C 6.403287 7.595967 8.191589 7.743793 6.631641 24 C 6.511708 7.599857 7.964669 7.351899 6.274558 25 C 7.810360 8.809221 9.052509 8.381437 7.380345 26 C 8.930997 9.965762 10.301880 9.698642 8.690060 27 C 10.150500 11.122311 11.366757 10.721613 9.768470 28 C 10.383730 11.254347 11.328016 10.592796 9.719234 29 C 9.443203 10.249887 10.209458 9.405233 8.572135 30 C 8.122265 8.986601 9.015255 8.227527 7.326577 31 C 11.740572 12.563004 12.574755 11.821494 10.999751 32 H 4.681332 4.777192 4.971349 4.923626 4.757697 33 H 4.033242 5.127072 6.056972 5.986679 5.063039 34 H 1.079101 2.123215 3.389754 3.843800 3.391025 35 H 3.388375 2.139210 1.084526 2.167361 3.379733 36 H 3.944284 4.863322 4.851978 3.891948 2.678765 37 H 7.254622 8.451220 9.125323 8.749276 7.655092 38 H 8.975688 10.078653 10.552850 10.035174 8.985262 39 H 11.031281 12.026991 12.331322 11.727451 10.763834 40 H 9.856130 10.565024 10.384188 9.518835 8.775196 41 H 7.454304 8.250870 8.166806 7.307622 6.443738 42 H 4.061335 5.011803 5.103530 4.177753 2.932275 43 H 4.392451 5.618052 6.104441 5.448474 4.159938 21 22 23 24 25 21 C 0.000000 22 C 1.382826 0.000000 23 C 3.793036 2.425034 0.000000 24 C 3.527406 2.222022 1.393115 0.000000 25 C 4.798575 3.597958 2.544307 1.468283 0.000000 26 C 6.015040 4.722030 3.012384 2.501616 1.397126 27 C 7.207961 5.974590 4.393093 3.767488 2.414540 28 C 7.398566 6.315926 5.202677 4.255386 2.787317 29 C 6.453390 5.531619 4.953048 3.747518 2.414461 30 C 5.091461 4.150599 3.779915 2.472142 1.397675 31 C 8.775957 7.728012 6.605692 5.683514 4.215462 32 H 6.484191 7.728417 9.833361 9.944572 11.271559 33 H 4.653199 5.332319 6.744768 7.321317 8.770741 34 H 3.867008 4.577252 6.213302 6.551026 7.915363 35 H 5.998912 7.045088 9.116418 8.856014 9.880036 36 H 1.080505 2.085884 4.455175 3.865676 4.915636 37 H 4.835817 3.483720 1.076972 2.223988 2.929046 38 H 6.196757 4.835498 2.706502 2.735154 2.157721 39 H 8.141760 6.862364 5.047390 4.641311 3.394985 40 H 6.931036 6.170201 5.894851 4.613006 3.395210 41 H 4.456870 3.756224 4.048088 2.657633 2.139977 42 H 2.695352 3.896860 6.108444 5.917585 7.108334 43 H 2.832605 3.576377 5.317493 5.502841 6.822999 26 27 28 29 30 26 C 0.000000 27 C 1.382035 0.000000 28 C 2.404001 1.397495 0.000000 29 C 2.783004 2.421319 1.397700 0.000000 30 C 2.410499 2.783389 2.404165 1.381727 0.000000 31 C 3.708796 2.445703 1.428147 2.448107 3.710288 32 H 12.435377 13.669018 13.850524 12.821040 11.501508 33 H 9.645797 10.994502 11.532415 10.818029 9.445479 34 H 8.921895 10.197389 10.571088 9.743363 8.401925 35 H 11.125252 12.142565 12.049075 10.913952 9.776226 36 H 6.239669 7.306164 7.292232 6.200661 4.906404 37 H 2.878592 4.208541 5.252176 5.286933 4.299234 38 H 1.080668 2.125146 3.377189 3.863582 3.396197 39 H 2.141969 1.080049 2.149792 3.398608 3.863415 40 H 3.863159 3.398522 2.149807 1.080178 2.141855 41 H 3.384334 3.863093 3.387746 2.141900 1.079801 42 H 8.305804 9.452738 9.564156 8.548792 7.265900 43 H 7.825848 9.078094 9.441937 8.634238 7.309188 31 32 33 34 35 31 C 0.000000 32 H 15.201166 0.000000 33 H 12.951882 4.152184 0.000000 34 H 11.955252 4.964252 3.560726 0.000000 35 H 13.251103 5.579639 7.024142 4.254083 0.000000 36 H 8.606783 6.629522 5.416629 4.505782 5.822571 37 H 6.582867 10.696237 7.375468 6.956325 10.033575 38 H 4.568867 12.464618 9.388427 8.837385 11.406392 39 H 2.663615 14.570578 11.724451 11.010646 13.108414 40 H 2.667043 13.135325 11.430815 10.256624 11.029492 41 H 4.586999 10.725050 8.990062 7.847381 8.914843 42 H 10.885325 4.574227 3.829847 4.517606 6.137534 43 H 10.816961 5.148439 2.784122 4.424753 7.181985 36 37 38 39 40 36 H 0.000000 37 H 5.529373 0.000000 38 H 6.592579 2.209896 0.000000 39 H 8.304797 4.652899 2.449318 0.000000 40 H 6.521692 6.307820 4.943704 4.288407 0.000000 41 H 4.095539 4.776702 4.284276 4.943136 2.476075 42 H 2.678932 7.081436 8.471500 10.381567 8.886897 43 H 3.385866 6.143138 7.773429 9.895053 9.165700 41 42 43 41 H 0.000000 42 H 6.528454 0.000000 43 H 6.793451 1.780319 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3366379 0.0584630 0.0557306 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.4821755999 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.4469296196 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-47478.chk" B after Tr= -0.000057 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= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1144. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2125 382. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1484. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3328 1195. Error on total polarization charges = 0.00602 SCF Done: E(RPW6B95D3) = -1756.79213802 A.U. after 5 cycles NFock= 5 Conv=0.75D-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 -0.000000584 -0.000000094 -0.000000135 2 9 -0.000000983 0.000001112 0.000000378 3 9 0.000000480 -0.000000131 0.000000053 4 8 -0.000000887 -0.000000098 -0.000000202 5 1 -0.000000871 0.000000218 -0.000000075 6 7 -0.000001371 -0.000000474 -0.000000543 7 7 -0.000000545 -0.000000549 -0.000000416 8 7 -0.000000702 -0.000000577 -0.000000456 9 7 0.000000348 -0.000000046 0.000000004 10 7 0.000002027 0.000000131 0.000000502 11 6 -0.000000883 -0.000000458 -0.000000467 12 6 -0.000001157 -0.000000547 -0.000000523 13 6 -0.000000406 -0.000000596 -0.000000383 14 6 -0.000000337 -0.000000080 -0.000000211 15 6 -0.000000313 0.000000118 0.000000092 16 6 -0.000000660 0.000000546 0.000000150 17 6 -0.000000629 0.000000836 0.000000296 18 6 -0.000000187 0.000000847 0.000000418 19 6 0.000000136 0.000000548 0.000000251 20 6 0.000000077 0.000000171 0.000000119 21 6 -0.000000014 -0.000000110 -0.000000098 22 6 -0.000000070 -0.000000072 0.000000007 23 6 -0.000000224 -0.000000042 -0.000000091 24 6 0.000000242 -0.000000057 0.000000041 25 6 0.000000604 -0.000000005 0.000000134 26 6 0.000000518 -0.000000028 0.000000085 27 6 0.000000863 -0.000000009 0.000000205 28 6 0.000001345 0.000000070 0.000000329 29 6 0.000001464 0.000000111 0.000000344 30 6 0.000001101 0.000000048 0.000000247 31 6 0.000001716 0.000000105 0.000000436 32 1 -0.000000915 -0.000000449 -0.000000429 33 1 -0.000001390 -0.000000532 -0.000000583 34 1 -0.000001043 0.000000531 0.000000058 35 1 -0.000000124 0.000001086 0.000000573 36 1 0.000000369 -0.000000135 0.000000005 37 1 -0.000000414 -0.000000011 -0.000000123 38 1 0.000000139 -0.000000029 0.000000017 39 1 0.000000797 0.000000015 0.000000176 40 1 0.000001818 0.000000114 0.000000447 41 1 0.000001166 0.000000054 0.000000284 42 1 -0.000000014 -0.000000711 -0.000000376 43 1 -0.000000487 -0.000000819 -0.000000539 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002027 RMS 0.000000593 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 0.000000018 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= 4.55D-12 DEPred=-8.79D-12 R=-5.18D-01 Trust test=-5.18D-01 RLast= 1.35D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 0 0 1 1 0 -1 1 0 Eigenvalues --- 0.00081 0.00373 0.00552 0.00673 0.01096 Eigenvalues --- 0.01196 0.01461 0.01527 0.01619 0.01842 Eigenvalues --- 0.01848 0.01884 0.01977 0.02092 0.02121 Eigenvalues --- 0.02124 0.02132 0.02182 0.02188 0.02214 Eigenvalues --- 0.02228 0.02233 0.02254 0.02259 0.02286 Eigenvalues --- 0.02309 0.02375 0.02432 0.02508 0.02523 Eigenvalues --- 0.02589 0.03434 0.04328 0.05338 0.05456 Eigenvalues --- 0.05612 0.06251 0.06388 0.07232 0.07497 Eigenvalues --- 0.08113 0.08143 0.09308 0.12730 0.13094 Eigenvalues --- 0.15412 0.15739 0.15844 0.15914 0.15986 Eigenvalues --- 0.16001 0.16005 0.16010 0.16037 0.16128 Eigenvalues --- 0.16222 0.16617 0.19858 0.21689 0.22053 Eigenvalues --- 0.22871 0.23071 0.23315 0.23446 0.23658 Eigenvalues --- 0.23931 0.24324 0.24803 0.24915 0.24935 Eigenvalues --- 0.25180 0.25842 0.25896 0.26289 0.26695 Eigenvalues --- 0.27595 0.31396 0.32942 0.34229 0.34686 Eigenvalues --- 0.34926 0.35424 0.35517 0.35800 0.35862 Eigenvalues --- 0.35884 0.35950 0.35990 0.36069 0.36275 Eigenvalues --- 0.36455 0.36539 0.37098 0.38704 0.39738 Eigenvalues --- 0.40604 0.41182 0.41804 0.42298 0.43014 Eigenvalues --- 0.43797 0.44844 0.45068 0.46156 0.46345 Eigenvalues --- 0.46704 0.47255 0.47536 0.47670 0.49459 Eigenvalues --- 0.49908 0.51425 0.52343 0.52717 0.53634 Eigenvalues --- 0.53936 0.54466 0.54692 0.56065 0.57081 Eigenvalues --- 0.60956 0.67429 1.28701 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 98 97 96 95 94 93 92 91 90 89 RFO step: Lambda=-8.18548822D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.46795 0.53205 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002141 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34424 0.00000 -0.00000 0.00000 -0.00000 3.34424 R2 3.19374 -0.00000 -0.00000 0.00000 -0.00000 3.19374 R3 2.53761 0.00000 0.00000 -0.00000 -0.00000 2.53761 R4 2.57882 0.00000 0.00000 -0.00000 0.00000 2.57882 R5 1.82276 -0.00000 -0.00000 -0.00000 -0.00000 1.82276 R6 2.66387 0.00000 0.00000 -0.00000 0.00000 2.66387 R7 2.56532 0.00000 0.00000 0.00000 0.00000 2.56532 R8 2.48643 0.00000 0.00000 -0.00000 0.00000 2.48643 R9 2.55376 0.00000 -0.00000 0.00000 0.00000 2.55376 R10 2.48837 -0.00000 -0.00000 -0.00000 -0.00000 2.48837 R11 2.54294 -0.00000 -0.00000 0.00000 -0.00000 2.54294 R12 2.71707 0.00000 0.00000 0.00000 0.00000 2.71707 R13 2.52435 -0.00000 -0.00000 -0.00000 -0.00000 2.52435 R14 2.53347 0.00000 0.00000 0.00000 0.00000 2.53347 R15 2.18966 0.00000 0.00000 0.00000 0.00000 2.18966 R16 2.03527 -0.00000 -0.00000 -0.00000 -0.00000 2.03527 R17 2.03345 -0.00000 -0.00000 -0.00000 -0.00000 2.03345 R18 2.91675 -0.00000 -0.00000 -0.00000 -0.00000 2.91675 R19 2.04768 -0.00000 -0.00000 -0.00000 -0.00000 2.04768 R20 2.05702 -0.00000 -0.00000 -0.00000 -0.00000 2.05702 R21 2.95420 -0.00000 -0.00000 0.00000 -0.00000 2.95420 R22 2.77511 -0.00000 0.00000 -0.00000 0.00000 2.77511 R23 2.63483 -0.00000 -0.00000 0.00000 0.00000 2.63483 R24 2.62753 0.00000 0.00000 0.00000 0.00000 2.62753 R25 2.61390 0.00000 -0.00000 -0.00000 -0.00000 2.61390 R26 2.03921 -0.00000 0.00000 0.00000 0.00000 2.03921 R27 2.63618 -0.00000 0.00000 0.00000 0.00000 2.63618 R28 2.59433 -0.00000 -0.00000 0.00000 -0.00000 2.59433 R29 2.04946 -0.00000 -0.00000 0.00000 -0.00000 2.04946 R30 2.57046 0.00000 0.00000 -0.00000 0.00000 2.57046 R31 2.61316 0.00000 0.00000 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0.00000 3.13738 D77 -3.12421 -0.00000 -0.00000 -0.00000 -0.00000 -3.12421 D78 0.00554 -0.00000 -0.00000 -0.00000 -0.00000 0.00554 D79 -3.06103 -0.00000 -0.00003 -0.00000 -0.00003 -3.06107 D80 0.08041 -0.00000 -0.00003 -0.00000 -0.00003 0.08037 D81 0.09299 -0.00000 -0.00004 -0.00000 -0.00004 0.09296 D82 -3.04875 -0.00000 -0.00004 -0.00000 -0.00004 -3.04879 D83 -3.13844 0.00000 -0.00000 -0.00000 -0.00000 -3.13844 D84 0.01038 -0.00000 -0.00000 0.00000 -0.00000 0.01037 D85 0.00331 0.00000 -0.00000 -0.00000 -0.00000 0.00330 D86 -3.13106 -0.00000 -0.00000 -0.00000 -0.00000 -3.13107 D87 3.13867 0.00000 0.00000 -0.00000 0.00000 3.13867 D88 -0.00176 -0.00000 0.00000 0.00000 0.00000 -0.00176 D89 -0.00307 0.00000 0.00000 -0.00000 0.00000 -0.00307 D90 3.13968 -0.00000 0.00000 0.00000 0.00000 3.13969 D91 -0.00119 -0.00000 0.00000 0.00000 0.00000 -0.00119 D92 -3.14033 -0.00000 -0.00000 0.00000 -0.00000 -3.14033 D93 3.13330 0.00000 0.00000 0.00000 0.00000 3.13331 D94 -0.00583 0.00000 0.00000 0.00000 0.00000 -0.00583 D95 -0.00119 0.00000 0.00000 -0.00000 0.00000 -0.00119 D96 3.14154 0.00000 0.00000 -0.00000 0.00000 3.14154 D97 3.13796 0.00000 0.00000 0.00000 0.00000 3.13796 D98 -0.00250 0.00000 0.00000 -0.00000 0.00000 -0.00250 D99 0.00142 0.00000 -0.00000 -0.00000 -0.00000 0.00142 D100 -3.14100 0.00000 -0.00000 -0.00000 -0.00000 -3.14100 D101 -3.14131 0.00000 0.00000 -0.00000 0.00000 -3.14131 D102 -0.00054 0.00000 0.00000 -0.00000 0.00000 -0.00054 D103 0.00073 -0.00000 -0.00000 0.00000 -0.00000 0.00073 D104 3.14114 0.00000 -0.00000 -0.00000 -0.00000 3.14114 D105 -3.14003 -0.00000 -0.00000 0.00000 -0.00000 -3.14003 D106 0.00038 0.00000 -0.00000 -0.00000 -0.00000 0.00038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000131 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-8.540937D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230422 5.330083 7.763597 2 9 0 -0.203581 7.355431 1.467818 3 9 0 3.054935 10.102380 4.835540 4 8 0 2.795745 5.892481 5.092401 5 1 0 1.848584 5.713661 5.056490 6 7 0 4.825374 6.250011 1.486282 7 7 0 4.794779 8.246445 2.543002 8 7 0 4.713263 7.233242 3.433529 9 7 0 1.924307 7.702738 8.770838 10 7 0 -0.168176 9.200036 15.905341 11 6 0 4.864256 7.603938 1.395707 12 6 0 4.719669 6.055153 2.783236 13 6 0 4.478087 7.503268 4.826039 14 6 0 2.992693 7.285280 5.184378 15 6 0 2.086295 8.055940 4.170265 16 6 0 1.291248 7.347094 3.270551 17 6 0 0.557313 8.048034 2.330703 18 6 0 0.529600 9.442644 2.312422 19 6 0 1.357717 10.111255 3.179560 20 6 0 2.141001 9.441473 4.067298 21 6 0 2.641613 7.810411 6.510102 22 6 0 2.259318 7.094468 7.629693 23 6 0 1.765548 5.490817 9.380487 24 6 0 1.654980 6.829082 9.751420 25 6 0 1.266452 7.316553 11.080808 26 6 0 1.070460 6.442317 12.152843 27 6 0 0.701237 6.922706 13.394987 28 6 0 0.523251 8.296111 13.582259 29 6 0 0.719712 9.179047 12.516710 30 6 0 1.088507 8.688658 11.278695 31 6 0 0.141665 8.795878 14.864533 32 1 0 4.952239 8.129954 0.460008 33 1 0 4.647784 5.110994 3.294407 34 1 0 1.281011 6.268622 3.235137 35 1 0 -0.185322 9.941264 1.667083 36 1 0 2.660966 8.883476 6.635186 37 1 0 1.585627 4.618594 9.986065 38 1 0 1.211411 5.378266 12.027261 39 1 0 0.551807 6.243776 14.221565 40 1 0 0.581628 10.239932 12.665839 41 1 0 1.242851 9.360576 10.447627 42 1 0 4.763425 8.531820 5.012634 43 1 0 5.075300 6.832094 5.440655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.047215 0.000000 3 F 5.659342 5.431870 0.000000 4 O 2.787682 4.926842 4.225684 0.000000 5 H 2.760682 4.448073 4.556858 0.964561 0.000000 6 N 6.854541 5.149047 5.403030 4.153471 4.679245 7 N 6.506589 5.189752 3.424512 4.004587 4.627383 8 N 5.341909 5.296631 3.598283 2.868164 3.626224 9 N 2.595714 7.614633 4.745858 4.191340 4.214089 10 N 9.328333 14.554927 11.564738 11.689501 11.572368 11 C 7.256550 5.074438 4.620422 4.568738 5.105756 12 C 5.614808 5.259225 4.833564 3.010015 3.677965 13 C 4.289986 5.763464 2.963247 2.344325 3.189057 14 C 3.325090 4.902439 2.839298 1.409658 1.948159 15 C 4.512549 3.610743 2.359825 2.456462 2.515585 16 C 5.013765 2.341886 3.626484 2.774625 2.483607 17 C 6.301022 1.342844 4.090558 4.157398 3.813999 18 C 7.037134 2.367988 3.630247 5.046518 4.814036 19 C 6.680914 3.600317 2.371265 4.850251 4.806521 20 C 5.529390 4.075037 1.364651 3.751648 3.867892 21 C 2.809333 5.807475 2.868469 2.389997 2.671749 22 C 1.769695 6.640984 4.181845 2.858387 2.949017 23 C 1.690052 8.364484 6.601937 4.428355 4.330532 24 C 2.555302 8.505842 6.069615 4.887231 4.829494 25 C 3.984870 9.724818 7.068442 6.342534 6.261035 26 C 4.674190 10.799385 8.418855 7.288949 7.175977 27 C 6.048752 11.969265 9.429440 8.624457 8.503454 28 C 6.750450 12.172626 9.283163 9.111496 9.006347 29 C 6.299908 11.236372 8.081224 8.380441 8.302899 30 C 4.993987 9.985004 6.883291 7.000250 6.938600 31 C 8.173000 13.478355 10.524960 10.534155 10.421677 32 H 8.281907 5.310184 5.160960 5.578155 6.049693 33 H 5.085794 5.648864 5.461336 2.696952 3.362092 34 H 4.721142 2.551192 4.517277 2.425970 1.986818 35 H 8.016625 2.593563 4.534792 6.083765 5.787700 36 H 3.753036 6.102642 2.208996 3.368145 3.633177 37 H 2.421021 9.124258 7.665421 5.199531 5.056583 38 H 4.384009 10.835738 8.799812 7.132098 7.007862 39 H 6.734830 12.824369 10.452365 9.407460 9.271530 40 H 7.131417 11.590193 8.212779 9.008862 8.943964 41 H 4.942082 9.313953 5.943857 6.566399 6.536915 42 H 4.922908 6.214561 2.327437 3.293059 4.054656 43 H 3.968052 6.627511 3.891376 2.490086 3.436593 6 7 8 9 10 6 N 0.000000 7 N 2.259058 0.000000 8 N 2.184281 1.351394 0.000000 9 N 7.974419 6.879038 6.040328 0.000000 10 N 15.541797 14.286090 13.536721 7.584295 0.000000 11 C 1.357510 1.316787 2.076760 7.940127 15.440284 12 C 1.315764 2.205701 1.345666 6.810283 14.351688 13 C 3.584025 2.421747 1.437812 4.703511 12.133331 14 C 4.255163 3.338894 2.455308 3.765424 11.340037 15 C 4.238832 3.165464 2.849662 4.616954 12.004316 16 C 4.108194 3.689565 3.427785 5.548009 12.853063 17 C 4.707683 4.247417 4.376303 6.592666 13.642736 18 C 5.415634 4.435742 4.862240 6.832541 13.612979 19 C 5.459033 3.961832 4.427996 6.114276 12.849287 20 C 4.904379 3.285438 3.448837 5.019307 12.063576 21 C 5.695825 4.534769 3.753685 2.374247 9.904368 22 C 6.711129 5.799140 4.863012 1.335828 8.877641 23 C 8.500435 7.970002 6.862315 2.299885 7.750569 24 C 8.871258 7.989276 7.030802 1.340654 6.842227 25 C 10.288750 9.284822 8.388583 2.432668 5.374177 26 C 11.309814 10.463005 9.482721 3.708864 4.818763 27 C 12.620550 11.673686 10.743529 4.846349 3.499142 28 C 13.000286 11.836959 11.030983 5.046268 2.586864 29 C 12.128728 10.814378 10.111319 4.202629 3.503085 30 C 10.761159 9.499702 8.763773 2.821338 4.821474 31 C 14.401256 13.182317 12.410044 6.442506 1.158718 32 H 2.145581 2.092183 3.114969 8.855551 16.307117 33 H 2.144345 3.227579 2.127810 6.642722 14.104942 34 H 3.952386 4.091137 3.570743 5.754520 13.085389 35 H 6.226163 5.333015 5.869399 7.741115 14.257549 36 H 6.175032 4.658856 4.145576 2.549081 9.697424 37 H 9.241417 8.880267 7.717137 3.332180 7.687865 38 H 11.177339 10.536515 9.463410 4.063949 5.616822 39 H 13.433199 12.585798 11.605105 5.807129 3.477492 40 H 12.606004 11.144346 10.552067 4.838509 3.483958 41 H 10.139812 8.737309 8.109677 2.454471 5.639452 42 H 4.200672 2.486263 2.045090 4.782475 11.975737 43 H 4.004790 3.236583 2.078591 4.666573 11.941979 11 12 13 14 15 11 C 0.000000 12 C 2.084437 0.000000 13 C 3.453467 2.515639 0.000000 14 C 4.237725 3.203301 1.543477 0.000000 15 C 3.952157 3.586316 2.540896 1.563297 0.000000 16 C 4.043191 3.696033 3.549630 2.561537 1.394291 17 C 4.429581 4.636979 4.679309 3.828358 2.392036 18 C 4.796920 5.408645 5.066556 4.355362 2.792459 19 C 4.665253 5.283159 4.387390 3.831263 2.395129 20 C 4.234388 4.445842 3.129584 2.573405 1.390431 21 C 5.580305 4.613976 2.510586 1.468524 2.417333 22 C 6.775532 5.533683 3.598684 2.560042 3.594719 23 C 8.821790 7.250450 5.670170 4.725814 5.816283 24 C 8.984308 7.651592 5.716978 4.780739 5.730663 25 C 10.335761 9.075546 7.033605 6.144004 6.998174 26 C 11.465523 10.062612 8.149822 7.277711 8.207146 27 C 12.719179 11.380232 9.382351 8.532077 9.396706 28 C 12.955132 11.800454 9.640576 8.811602 9.543920 29 C 11.972256 10.977198 8.722387 7.906699 8.531826 30 C 10.635147 9.606952 7.384523 6.537286 7.205949 31 C 14.322460 13.207098 11.011211 10.203709 10.894791 32 H 1.077018 3.123504 4.436190 5.183914 4.688830 33 H 3.141129 1.076057 2.845640 3.322474 4.000132 34 H 4.243373 3.474789 3.778441 2.786214 2.171969 35 H 5.570904 6.356618 6.137605 5.433727 3.870479 36 H 5.826135 5.203383 2.912030 2.183831 2.662874 37 H 9.667261 7.985403 6.581302 5.669855 6.774182 38 H 11.459792 9.910502 8.188065 7.323573 8.346720 39 H 13.599628 12.175468 10.260502 9.418780 10.327982 40 H 12.341200 11.502243 9.172469 8.397349 8.899922 41 H 9.906442 9.041956 6.746747 5.922043 6.466741 42 H 3.735410 3.332568 1.083584 2.172291 2.846590 43 H 4.123334 2.791412 1.088527 2.146697 3.470712 16 17 18 19 20 16 C 0.000000 17 C 1.383217 0.000000 18 C 2.426819 1.395005 0.000000 19 C 2.766458 2.370251 1.372861 0.000000 20 C 2.396520 2.732306 2.382478 1.360228 0.000000 21 C 3.540175 4.676339 4.974465 4.246738 2.979642 22 C 4.472482 5.646716 6.064587 5.451382 4.267679 23 C 6.403284 7.595963 8.191584 7.743789 6.631639 24 C 6.511705 7.599852 7.964664 7.351895 6.274556 25 C 7.810357 8.809216 9.052503 8.381432 7.380342 26 C 8.930985 9.965745 10.301863 9.698630 8.690054 27 C 10.150489 11.122295 11.366741 10.721602 9.768464 28 C 10.383726 11.254342 11.328009 10.592791 9.719231 29 C 9.443207 10.249893 10.209462 9.405234 8.572135 30 C 8.122271 8.986609 9.015261 8.227530 7.326577 31 C 11.740568 12.562998 12.574748 11.821488 10.999747 32 H 4.681333 4.777194 4.971351 4.923628 4.757697 33 H 4.033242 5.127073 6.056973 5.986680 5.063039 34 H 1.079101 2.123215 3.389754 3.843800 3.391025 35 H 3.388375 2.139210 1.084526 2.167361 3.379733 36 H 3.944283 4.863321 4.851977 3.891947 2.678764 37 H 7.254619 8.451216 9.125319 8.749273 7.655090 38 H 8.975669 10.078628 10.552826 10.035158 8.985255 39 H 11.031264 12.026969 12.331299 11.727436 10.763826 40 H 9.856141 10.565039 10.384200 9.518842 8.775197 41 H 7.454319 8.250889 8.166824 7.307633 6.443742 42 H 4.061336 5.011804 5.103531 4.177754 2.932276 43 H 4.392451 5.618053 6.104441 5.448474 4.159938 21 22 23 24 25 21 C 0.000000 22 C 1.382826 0.000000 23 C 3.793036 2.425034 0.000000 24 C 3.527406 2.222022 1.393115 0.000000 25 C 4.798575 3.597958 2.544308 1.468283 0.000000 26 C 6.015042 4.722031 3.012384 2.501616 1.397126 27 C 7.207962 5.974591 4.393093 3.767489 2.414540 28 C 7.398565 6.315926 5.202678 4.255386 2.787317 29 C 6.453388 5.531618 4.953050 3.747518 2.414461 30 C 5.091458 4.150598 3.779916 2.472142 1.397675 31 C 8.775956 7.728012 6.605693 5.683515 4.215462 32 H 6.484191 7.728417 9.833361 9.944572 11.271559 33 H 4.653199 5.332320 6.744770 7.321319 8.770743 34 H 3.867007 4.577251 6.213299 6.551023 7.915360 35 H 5.998910 7.045085 9.116412 8.856008 9.880029 36 H 1.080505 2.085884 4.455175 3.865676 4.915635 37 H 4.835817 3.483720 1.076972 2.223989 2.929048 38 H 6.196762 4.835501 2.706501 2.735155 2.157721 39 H 8.141763 6.862365 5.047390 4.641311 3.394985 40 H 6.931032 6.170199 5.894853 4.613006 3.395210 41 H 4.456865 3.756221 4.048090 2.657633 2.139977 42 H 2.695353 3.896861 6.108446 5.917587 7.108335 43 H 2.832606 3.576379 5.317496 5.502845 6.823002 26 27 28 29 30 26 C 0.000000 27 C 1.382035 0.000000 28 C 2.404001 1.397495 0.000000 29 C 2.783004 2.421319 1.397700 0.000000 30 C 2.410499 2.783389 2.404165 1.381727 0.000000 31 C 3.708796 2.445703 1.428147 2.448107 3.710288 32 H 12.435382 13.669021 13.850524 12.821035 11.501503 33 H 9.645805 10.994509 11.532416 10.818025 9.445475 34 H 8.921882 10.197377 10.571085 9.743368 8.401932 35 H 11.125231 12.142545 12.049067 10.913957 9.776234 36 H 6.239672 7.306166 7.292231 6.200657 4.906400 37 H 2.878592 4.208542 5.252179 5.286937 4.299238 38 H 1.080668 2.125146 3.377189 3.863582 3.396197 39 H 2.141969 1.080049 2.149792 3.398608 3.863415 40 H 3.863159 3.398522 2.149807 1.080178 2.141855 41 H 3.384334 3.863093 3.387746 2.141899 1.079801 42 H 8.305817 9.452748 9.564157 8.548782 7.265889 43 H 7.825864 9.078108 9.441939 8.634228 7.309178 31 32 33 34 35 31 C 0.000000 32 H 15.201165 0.000000 33 H 12.951884 4.152184 0.000000 34 H 11.955249 4.964254 3.560727 0.000000 35 H 13.251095 5.579642 7.024144 4.254083 0.000000 36 H 8.606782 6.629522 5.416629 4.505782 5.822569 37 H 6.582870 10.696237 7.375469 6.956322 10.033570 38 H 4.568866 12.464627 9.388441 8.837365 11.406362 39 H 2.663615 14.570584 11.724461 11.010629 13.108386 40 H 2.667043 13.135317 11.430807 10.256635 11.029507 41 H 4.586999 10.725042 8.990053 7.847397 8.914865 42 H 10.885325 4.574227 3.829846 4.517607 6.137535 43 H 10.816963 5.148439 2.784121 4.424753 7.181986 36 37 38 39 40 36 H 0.000000 37 H 5.529373 0.000000 38 H 6.592585 2.209891 0.000000 39 H 8.304800 4.652898 2.449317 0.000000 40 H 6.521686 6.307824 4.943704 4.288407 0.000000 41 H 4.095531 4.776706 4.284276 4.943136 2.476075 42 H 2.678932 7.081437 8.471523 10.381584 8.886879 43 H 3.385866 6.143139 7.773458 9.895074 9.165683 41 42 43 41 H 0.000000 42 H 6.528432 0.000000 43 H 6.793428 1.780319 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3366377 0.0584630 0.0557307 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.4822273284 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.4469813492 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-47478.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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 733. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 3306 2645. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 733. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-15 for 3132 3011. Error on total polarization charges = 0.00602 SCF Done: E(RPW6B95D3) = -1756.79213802 A.U. after 6 cycles NFock= 6 Conv=0.80D-09 -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 -0.000000574 -0.000000076 -0.000000161 2 9 -0.000000989 0.000001121 0.000000382 3 9 0.000000454 -0.000000138 0.000000025 4 8 -0.000000845 -0.000000073 -0.000000221 5 1 -0.000000906 0.000000225 -0.000000074 6 7 -0.000001337 -0.000000479 -0.000000542 7 7 -0.000000525 -0.000000541 -0.000000395 8 7 -0.000000696 -0.000000574 -0.000000457 9 7 0.000000353 -0.000000044 0.000000042 10 7 0.000002023 0.000000131 0.000000508 11 6 -0.000000923 -0.000000480 -0.000000453 12 6 -0.000001182 -0.000000529 -0.000000527 13 6 -0.000000377 -0.000000596 -0.000000395 14 6 -0.000000392 -0.000000141 -0.000000158 15 6 -0.000000316 0.000000203 0.000000039 16 6 -0.000000683 0.000000531 0.000000134 17 6 -0.000000622 0.000000828 0.000000307 18 6 -0.000000187 0.000000822 0.000000400 19 6 0.000000167 0.000000515 0.000000299 20 6 0.000000107 0.000000187 0.000000130 21 6 0.000000004 -0.000000127 -0.000000065 22 6 -0.000000035 -0.000000080 -0.000000055 23 6 -0.000000251 -0.000000050 -0.000000081 24 6 0.000000239 -0.000000034 0.000000033 25 6 0.000000614 0.000000003 0.000000135 26 6 0.000000516 -0.000000011 0.000000126 27 6 0.000000875 0.000000067 0.000000210 28 6 0.000001342 0.000000073 0.000000341 29 6 0.000001438 0.000000054 0.000000386 30 6 0.000001077 0.000000058 0.000000266 31 6 0.000001741 0.000000076 0.000000354 32 1 -0.000000913 -0.000000447 -0.000000433 33 1 -0.000001394 -0.000000543 -0.000000587 34 1 -0.000001037 0.000000530 0.000000059 35 1 -0.000000132 0.000001101 0.000000555 36 1 0.000000365 -0.000000141 0.000000005 37 1 -0.000000425 -0.000000027 -0.000000103 38 1 0.000000162 -0.000000048 0.000000008 39 1 0.000000808 0.000000018 0.000000170 40 1 0.000001810 0.000000102 0.000000439 41 1 0.000001156 0.000000052 0.000000270 42 1 -0.000000019 -0.000000696 -0.000000374 43 1 -0.000000488 -0.000000823 -0.000000542 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002023 RMS 0.000000593 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 0.000000007 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= -2.27D-11 DEPred=-8.54D-12 R= 2.66D+00 Trust test= 2.66D+00 RLast= 7.19D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 ITU= 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 0 -1 1 0 Eigenvalues --- 0.00085 0.00363 0.00558 0.00671 0.01089 Eigenvalues --- 0.01192 0.01459 0.01529 0.01619 0.01842 Eigenvalues --- 0.01853 0.01884 0.01976 0.02092 0.02121 Eigenvalues --- 0.02123 0.02143 0.02182 0.02188 0.02214 Eigenvalues --- 0.02228 0.02234 0.02254 0.02259 0.02291 Eigenvalues --- 0.02309 0.02373 0.02432 0.02508 0.02523 Eigenvalues --- 0.02590 0.03435 0.04328 0.05332 0.05457 Eigenvalues --- 0.05613 0.06247 0.06389 0.07212 0.07494 Eigenvalues --- 0.08111 0.08142 0.09306 0.12731 0.13095 Eigenvalues --- 0.15407 0.15731 0.15842 0.15914 0.15986 Eigenvalues --- 0.16001 0.16006 0.16010 0.16035 0.16127 Eigenvalues --- 0.16220 0.16623 0.19853 0.21629 0.22052 Eigenvalues --- 0.22871 0.23071 0.23319 0.23450 0.23660 Eigenvalues --- 0.23932 0.24333 0.24803 0.24913 0.24934 Eigenvalues --- 0.25183 0.25845 0.25903 0.26289 0.26708 Eigenvalues --- 0.27594 0.31383 0.32947 0.34255 0.34683 Eigenvalues --- 0.34928 0.35423 0.35517 0.35799 0.35861 Eigenvalues --- 0.35885 0.35948 0.35990 0.36069 0.36274 Eigenvalues --- 0.36455 0.36541 0.37109 0.38678 0.39768 Eigenvalues --- 0.40548 0.41201 0.41809 0.42301 0.43014 Eigenvalues --- 0.43798 0.44845 0.45061 0.46157 0.46346 Eigenvalues --- 0.46705 0.47254 0.47531 0.47679 0.49474 Eigenvalues --- 0.49907 0.51429 0.52341 0.52723 0.53602 Eigenvalues --- 0.53934 0.54470 0.54677 0.56073 0.57076 Eigenvalues --- 0.60949 0.67478 1.28701 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 99 98 97 96 95 94 93 92 91 90 RFO step: Lambda=-5.09640580D-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= 8.51854753D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000900 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34424 -0.00000 0.00000 0.00000 0.00000 3.34424 R2 3.19374 -0.00000 0.00000 0.00000 0.00000 3.19374 R3 2.53761 -0.00000 0.00000 0.00000 0.00000 2.53761 R4 2.57882 0.00000 0.00000 0.00000 0.00000 2.57882 R5 1.82276 -0.00000 0.00000 0.00000 0.00000 1.82276 R6 2.66387 -0.00000 0.00000 -0.00000 -0.00000 2.66387 R7 2.56532 0.00000 0.00000 -0.00000 -0.00000 2.56532 R8 2.48643 0.00000 0.00000 -0.00000 -0.00000 2.48643 R9 2.55376 -0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48837 0.00000 0.00000 0.00000 0.00000 2.48837 R11 2.54294 -0.00000 0.00000 0.00000 0.00000 2.54294 R12 2.71707 0.00000 0.00000 -0.00000 -0.00000 2.71707 R13 2.52435 0.00000 0.00000 0.00000 0.00000 2.52435 R14 2.53347 0.00000 0.00000 -0.00000 -0.00000 2.53347 R15 2.18966 0.00000 0.00000 0.00000 0.00000 2.18966 R16 2.03527 0.00000 0.00000 0.00000 0.00000 2.03527 R17 2.03345 -0.00000 0.00000 -0.00000 -0.00000 2.03345 R18 2.91675 0.00000 0.00000 0.00000 0.00000 2.91675 R19 2.04768 0.00000 0.00000 0.00000 0.00000 2.04768 R20 2.05702 -0.00000 0.00000 0.00000 0.00000 2.05702 R21 2.95420 -0.00000 0.00000 0.00000 0.00000 2.95420 R22 2.77511 -0.00000 0.00000 -0.00000 -0.00000 2.77511 R23 2.63483 -0.00000 0.00000 -0.00000 -0.00000 2.63483 R24 2.62753 -0.00000 0.00000 -0.00000 -0.00000 2.62753 R25 2.61390 -0.00000 0.00000 0.00000 0.00000 2.61390 R26 2.03921 -0.00000 0.00000 -0.00000 -0.00000 2.03921 R27 2.63618 -0.00000 0.00000 -0.00000 -0.00000 2.63618 R28 2.59433 -0.00000 0.00000 0.00000 0.00000 2.59433 R29 2.04946 -0.00000 0.00000 -0.00000 -0.00000 2.04946 R30 2.57046 0.00000 0.00000 0.00000 0.00000 2.57046 R31 2.61316 -0.00000 0.00000 -0.00000 -0.00000 2.61316 R32 2.04186 -0.00000 0.00000 -0.00000 -0.00000 2.04186 R33 2.63261 0.00000 0.00000 -0.00000 -0.00000 2.63261 R34 2.03518 0.00000 0.00000 0.00000 0.00000 2.03518 R35 2.77465 0.00000 0.00000 -0.00000 -0.00000 2.77465 R36 2.64018 0.00000 0.00000 -0.00000 -0.00000 2.64018 R37 2.64122 0.00000 0.00000 -0.00000 -0.00000 2.64122 R38 2.61167 -0.00000 0.00000 -0.00000 -0.00000 2.61167 R39 2.04217 0.00000 0.00000 0.00000 0.00000 2.04217 R40 2.64088 -0.00000 0.00000 -0.00000 -0.00000 2.64088 R41 2.04100 -0.00000 0.00000 -0.00000 -0.00000 2.04100 R42 2.64127 -0.00000 0.00000 -0.00000 -0.00000 2.64127 R43 2.69881 -0.00000 0.00000 -0.00000 -0.00000 2.69881 R44 2.61109 -0.00000 0.00000 -0.00000 -0.00000 2.61109 R45 2.04124 -0.00000 0.00000 -0.00000 -0.00000 2.04124 R46 2.04053 0.00000 0.00000 0.00000 0.00000 2.04053 A1 1.55286 0.00000 0.00000 0.00000 0.00000 1.55286 A2 1.89948 0.00000 0.00000 -0.00000 -0.00000 1.89948 A3 1.78828 -0.00000 0.00000 -0.00000 -0.00000 1.78828 A4 1.78391 0.00000 0.00000 -0.00000 -0.00000 1.78391 A5 1.91521 0.00000 0.00000 -0.00000 -0.00000 1.91521 A6 2.10281 0.00000 0.00000 -0.00000 -0.00000 2.10281 A7 2.25650 -0.00000 0.00000 0.00000 0.00000 2.25650 A8 1.95894 -0.00000 0.00000 -0.00000 -0.00000 1.95894 A9 2.01197 -0.00000 0.00000 0.00000 0.00000 2.01197 A10 2.15007 -0.00000 0.00000 0.00000 0.00000 2.15007 A11 2.12112 0.00000 0.00000 -0.00000 -0.00000 2.12112 A12 1.92524 -0.00000 0.00000 -0.00000 -0.00000 1.92524 A13 2.21875 -0.00000 0.00000 -0.00000 -0.00000 2.21875 A14 2.13919 0.00000 0.00000 0.00000 0.00000 2.13919 A15 1.93450 0.00000 0.00000 0.00000 0.00000 1.93450 A16 1.87756 -0.00000 0.00000 -0.00000 -0.00000 1.87756 A17 1.91910 -0.00000 0.00000 0.00000 0.00000 1.91910 A18 1.92570 0.00000 0.00000 -0.00000 -0.00000 1.92570 A19 1.88581 -0.00000 0.00000 0.00000 0.00000 1.88581 A20 1.92151 0.00000 0.00000 0.00000 0.00000 1.92151 A21 1.83263 -0.00000 0.00000 0.00000 0.00000 1.83263 A22 1.94308 0.00000 0.00000 -0.00000 -0.00000 1.94308 A23 1.95931 -0.00000 0.00000 -0.00000 -0.00000 1.95931 A24 1.91532 -0.00000 0.00000 -0.00000 -0.00000 1.91532 A25 1.97051 0.00000 0.00000 -0.00000 -0.00000 1.97051 A26 1.84494 0.00000 0.00000 0.00000 0.00000 1.84494 A27 2.09276 0.00000 0.00000 -0.00000 -0.00000 2.09276 A28 2.11351 -0.00000 0.00000 0.00000 0.00000 2.11351 A29 2.07288 -0.00000 0.00000 0.00000 0.00000 2.07288 A30 2.07531 0.00000 0.00000 -0.00000 -0.00000 2.07531 A31 2.13493 0.00000 0.00000 -0.00000 -0.00000 2.13493 A32 2.07045 -0.00000 0.00000 0.00000 0.00000 2.07045 A33 2.06678 -0.00000 0.00000 -0.00000 -0.00000 2.06678 A34 2.08972 -0.00000 0.00000 -0.00000 -0.00000 2.08972 A35 2.12474 0.00000 0.00000 0.00000 0.00000 2.12474 A36 2.05626 -0.00000 0.00000 -0.00000 -0.00000 2.05626 A37 2.07205 0.00000 0.00000 0.00000 0.00000 2.07205 A38 2.15264 -0.00000 0.00000 -0.00000 -0.00000 2.15264 A39 2.11738 -0.00000 0.00000 -0.00000 -0.00000 2.11738 A40 2.05698 -0.00000 0.00000 0.00000 0.00000 2.05698 A41 2.11133 -0.00000 0.00000 -0.00000 -0.00000 2.11133 A42 2.11337 0.00000 0.00000 -0.00000 -0.00000 2.11337 A43 2.22921 -0.00000 0.00000 -0.00000 -0.00000 2.22921 A44 2.04357 0.00000 0.00000 0.00000 0.00000 2.04357 A45 2.01020 0.00000 0.00000 0.00000 0.00000 2.01020 A46 1.96628 0.00000 0.00000 0.00000 0.00000 1.96628 A47 2.19193 -0.00000 0.00000 0.00000 0.00000 2.19193 A48 2.12377 -0.00000 0.00000 -0.00000 -0.00000 2.12377 A49 1.94758 -0.00000 0.00000 -0.00000 -0.00000 1.94758 A50 2.10236 0.00000 0.00000 0.00000 0.00000 2.10236 A51 2.23321 0.00000 0.00000 -0.00000 -0.00000 2.23321 A52 1.99908 -0.00000 0.00000 0.00000 0.00000 1.99908 A53 2.09328 -0.00000 0.00000 0.00000 0.00000 2.09328 A54 2.19076 0.00000 0.00000 -0.00000 -0.00000 2.19076 A55 2.12246 0.00000 0.00000 -0.00000 -0.00000 2.12246 A56 2.08037 0.00000 0.00000 0.00000 0.00000 2.08037 A57 2.08036 -0.00000 0.00000 0.00000 0.00000 2.08036 A58 2.10554 -0.00000 0.00000 -0.00000 -0.00000 2.10554 A59 2.10442 0.00000 0.00000 -0.00000 -0.00000 2.10442 A60 2.07321 0.00000 0.00000 0.00000 0.00000 2.07321 A61 2.08986 0.00000 0.00000 -0.00000 -0.00000 2.08986 A62 2.10170 -0.00000 0.00000 -0.00000 -0.00000 2.10170 A63 2.09162 0.00000 0.00000 0.00000 0.00000 2.09162 A64 2.09527 0.00000 0.00000 0.00000 0.00000 2.09527 A65 2.09238 -0.00000 0.00000 -0.00000 -0.00000 2.09238 A66 2.09554 -0.00000 0.00000 -0.00000 -0.00000 2.09554 A67 2.09022 0.00000 0.00000 0.00000 0.00000 2.09022 A68 2.09117 0.00000 0.00000 0.00000 0.00000 2.09117 A69 2.10179 -0.00000 0.00000 -0.00000 -0.00000 2.10179 A70 2.10512 -0.00000 0.00000 -0.00000 -0.00000 2.10512 A71 2.07568 0.00000 0.00000 0.00000 0.00000 2.07568 A72 2.10239 0.00000 0.00000 0.00000 0.00000 2.10239 A73 3.14039 -0.00000 0.00000 -0.00000 -0.00000 3.14039 A74 3.14133 0.00000 0.00000 -0.00000 -0.00000 3.14133 D1 -0.00331 -0.00000 0.00000 -0.00000 -0.00000 -0.00331 D2 3.08612 -0.00000 0.00000 -0.00000 -0.00000 3.08612 D3 -0.00231 0.00000 0.00000 -0.00000 -0.00000 -0.00231 D4 3.13036 0.00000 0.00000 -0.00000 -0.00000 3.13036 D5 -2.86312 0.00000 0.00000 -0.00000 -0.00000 -2.86312 D6 -0.79163 -0.00000 0.00000 -0.00000 -0.00000 -0.79163 D7 1.27285 0.00000 0.00000 0.00000 0.00000 1.27285 D8 0.00408 -0.00000 0.00000 0.00000 0.00000 0.00408 D9 3.13865 -0.00000 0.00000 -0.00000 -0.00000 3.13865 D10 -0.01312 0.00000 0.00000 -0.00000 -0.00000 -0.01312 D11 3.13016 -0.00000 0.00000 0.00000 0.00000 3.13016 D12 -0.01427 0.00000 0.00000 0.00000 0.00000 -0.01427 D13 -3.02741 0.00000 0.00000 0.00000 0.00000 -3.02741 D14 0.00631 0.00000 0.00000 -0.00000 -0.00000 0.00631 D15 -3.12838 0.00000 0.00000 0.00000 0.00000 -3.12838 D16 0.01816 -0.00000 0.00000 0.00000 0.00000 0.01816 D17 -3.12503 0.00000 0.00000 -0.00000 -0.00000 -3.12503 D18 3.01664 0.00000 0.00000 0.00000 0.00000 3.01664 D19 -0.12655 0.00000 0.00000 -0.00000 -0.00000 -0.12655 D20 1.74106 0.00000 0.00000 0.00000 0.00000 1.74106 D21 -0.36561 0.00000 0.00000 0.00000 0.00000 -0.36561 D22 -2.45820 0.00000 0.00000 0.00000 0.00000 -2.45820 D23 -1.24411 0.00000 0.00000 0.00000 0.00000 -1.24411 D24 2.93240 0.00000 0.00000 0.00000 0.00000 2.93240 D25 0.83981 0.00000 0.00000 0.00000 0.00000 0.83981 D26 0.00822 0.00000 0.00000 0.00000 0.00000 0.00822 D27 -3.08352 0.00000 0.00000 0.00000 0.00000 -3.08352 D28 -0.01022 -0.00000 0.00000 -0.00000 -0.00000 -0.01022 D29 -3.14069 -0.00000 0.00000 0.00000 0.00000 -3.14069 D30 1.21083 0.00000 0.00000 -0.00000 -0.00000 1.21083 D31 -0.87924 -0.00000 0.00000 -0.00000 -0.00000 -0.87924 D32 -2.93236 -0.00000 0.00000 -0.00000 -0.00000 -2.93236 D33 -2.99446 0.00000 0.00000 -0.00000 -0.00000 -2.99446 D34 1.19865 -0.00000 0.00000 -0.00000 -0.00000 1.19865 D35 -0.85447 -0.00000 0.00000 -0.00000 -0.00000 -0.85447 D36 -0.89297 0.00000 0.00000 -0.00000 -0.00000 -0.89297 D37 -2.98304 -0.00000 0.00000 -0.00000 -0.00000 -2.98304 D38 1.24702 -0.00000 0.00000 -0.00000 -0.00000 1.24702 D39 -0.07081 0.00000 0.00000 -0.00000 -0.00000 -0.07081 D40 -3.11477 0.00000 0.00000 -0.00000 -0.00000 -3.11477 D41 1.95042 -0.00000 0.00000 -0.00000 -0.00000 1.95042 D42 -1.09354 -0.00000 0.00000 -0.00000 -0.00000 -1.09354 D43 -2.20289 -0.00000 0.00000 -0.00000 -0.00000 -2.20289 D44 1.03634 0.00000 0.00000 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-3.10264 0.00000 0.00000 -0.00000 -0.00000 -3.10264 D64 0.10828 -0.00000 0.00000 -0.00000 -0.00000 0.10828 D65 0.10687 -0.00000 0.00000 -0.00000 -0.00000 0.10687 D66 -2.96539 -0.00000 0.00000 -0.00000 -0.00000 -2.96539 D67 -0.04617 0.00000 0.00000 0.00000 0.00000 -0.04617 D68 3.02264 0.00000 0.00000 0.00000 0.00000 3.02264 D69 3.03001 -0.00000 0.00000 0.00000 0.00000 3.03001 D70 -0.05150 0.00000 0.00000 0.00000 0.00000 -0.05150 D71 0.09394 0.00000 0.00000 -0.00000 -0.00000 0.09394 D72 -3.10423 0.00000 0.00000 -0.00000 -0.00000 -3.10423 D73 -3.07043 0.00000 0.00000 0.00000 0.00000 -3.07043 D74 0.01459 0.00000 0.00000 -0.00000 -0.00000 0.01459 D75 0.00762 -0.00000 0.00000 0.00000 0.00000 0.00762 D76 3.13738 -0.00000 0.00000 -0.00000 -0.00000 3.13737 D77 -3.12421 -0.00000 0.00000 0.00000 0.00000 -3.12421 D78 0.00554 0.00000 0.00000 0.00000 0.00000 0.00554 D79 -3.06107 0.00000 0.00000 0.00001 0.00001 -3.06105 D80 0.08037 0.00000 0.00000 0.00001 0.00001 0.08039 D81 0.09296 0.00000 0.00000 0.00002 0.00002 0.09297 D82 -3.04879 0.00000 0.00000 0.00002 0.00002 -3.04877 D83 -3.13844 -0.00000 0.00000 0.00000 0.00000 -3.13844 D84 0.01037 0.00000 0.00000 0.00000 0.00000 0.01037 D85 0.00330 -0.00000 0.00000 0.00000 0.00000 0.00330 D86 -3.13107 0.00000 0.00000 0.00000 0.00000 -3.13107 D87 3.13867 -0.00000 0.00000 -0.00000 -0.00000 3.13867 D88 -0.00176 0.00000 0.00000 -0.00000 -0.00000 -0.00176 D89 -0.00307 -0.00000 0.00000 -0.00000 -0.00000 -0.00307 D90 3.13969 0.00000 0.00000 -0.00000 -0.00000 3.13969 D91 -0.00119 0.00000 0.00000 -0.00000 -0.00000 -0.00119 D92 -3.14033 0.00000 0.00000 0.00000 0.00000 -3.14033 D93 3.13331 -0.00000 0.00000 -0.00000 -0.00000 3.13331 D94 -0.00583 -0.00000 0.00000 -0.00000 -0.00000 -0.00583 D95 -0.00119 -0.00000 0.00000 -0.00000 -0.00000 -0.00119 D96 3.14154 -0.00000 0.00000 0.00000 0.00000 3.14154 D97 3.13796 -0.00000 0.00000 -0.00000 -0.00000 3.13796 D98 -0.00250 -0.00000 0.00000 -0.00000 -0.00000 -0.00250 D99 0.00142 -0.00000 0.00000 0.00000 0.00000 0.00142 D100 -3.14100 -0.00000 0.00000 0.00000 0.00000 -3.14100 D101 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D102 -0.00054 -0.00000 0.00000 -0.00000 -0.00000 -0.00054 D103 0.00073 0.00000 0.00000 0.00000 0.00000 0.00073 D104 3.14114 0.00000 0.00000 0.00000 0.00000 3.14114 D105 -3.14003 0.00000 0.00000 0.00000 0.00000 -3.14003 D106 0.00038 -0.00000 0.00000 0.00000 0.00000 0.00038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000055 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-4.375304D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230417 5.330083 7.763596 2 9 0 -0.203580 7.355438 1.467816 3 9 0 3.054939 10.102380 4.835541 4 8 0 2.795740 5.892481 5.092400 5 1 0 1.848580 5.713663 5.056488 6 7 0 4.825373 6.250008 1.486283 7 7 0 4.794781 8.246442 2.543003 8 7 0 4.713262 7.233238 3.433530 9 7 0 1.924307 7.702738 8.770838 10 7 0 -0.168175 9.200035 15.905342 11 6 0 4.864257 7.603935 1.395708 12 6 0 4.719667 6.055149 2.783237 13 6 0 4.478086 7.503265 4.826039 14 6 0 2.992692 7.285280 5.184378 15 6 0 2.086296 8.055941 4.170265 16 6 0 1.291248 7.347097 3.270550 17 6 0 0.557315 8.048039 2.330701 18 6 0 0.529605 9.442649 2.312421 19 6 0 1.357723 10.111259 3.179560 20 6 0 2.141004 9.441474 4.067298 21 6 0 2.641613 7.810410 6.510102 22 6 0 2.259316 7.094468 7.629692 23 6 0 1.765544 5.490817 9.380487 24 6 0 1.654979 6.829082 9.751420 25 6 0 1.266452 7.316553 11.080808 26 6 0 1.070476 6.442318 12.152847 27 6 0 0.701253 6.922707 13.394991 28 6 0 0.523252 8.296111 13.582259 29 6 0 0.719697 9.179045 12.516707 30 6 0 1.088491 8.688657 11.278692 31 6 0 0.141666 8.795877 14.864534 32 1 0 4.952242 8.129951 0.460009 33 1 0 4.647779 5.110991 3.294407 34 1 0 1.281009 6.268626 3.235135 35 1 0 -0.185315 9.941271 1.667081 36 1 0 2.660967 8.883476 6.635187 37 1 0 1.585621 4.618594 9.986064 38 1 0 1.211440 5.378269 12.027268 39 1 0 0.551836 6.243778 14.221572 40 1 0 0.581601 10.239929 12.665833 41 1 0 1.242823 9.360573 10.447620 42 1 0 4.763426 8.531816 5.012635 43 1 0 5.075298 6.832089 5.440655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.047216 0.000000 3 F 5.659342 5.431870 0.000000 4 O 2.787682 4.926842 4.225684 0.000000 5 H 2.760682 4.448073 4.556858 0.964561 0.000000 6 N 6.854540 5.149047 5.403030 4.153470 4.679245 7 N 6.506589 5.189752 3.424512 4.004587 4.627383 8 N 5.341909 5.296631 3.598283 2.868164 3.626225 9 N 2.595714 7.614634 4.745858 4.191340 4.214089 10 N 9.328333 14.554929 11.564739 11.689500 11.572368 11 C 7.256550 5.074438 4.620423 4.568738 5.105756 12 C 5.614808 5.259224 4.833564 3.010015 3.677965 13 C 4.289985 5.763463 2.963247 2.344325 3.189057 14 C 3.325090 4.902439 2.839298 1.409658 1.948159 15 C 4.512550 3.610743 2.359825 2.456462 2.515585 16 C 5.013766 2.341886 3.626484 2.774625 2.483607 17 C 6.301023 1.342844 4.090558 4.157398 3.813999 18 C 7.037135 2.367988 3.630247 5.046518 4.814036 19 C 6.680915 3.600317 2.371265 4.850251 4.806521 20 C 5.529390 4.075037 1.364651 3.751648 3.867892 21 C 2.809333 5.807475 2.868469 2.389997 2.671749 22 C 1.769695 6.640985 4.181845 2.858387 2.949018 23 C 1.690052 8.364486 6.601937 4.428355 4.330533 24 C 2.555302 8.505844 6.069615 4.887230 4.829495 25 C 3.984870 9.724820 7.068442 6.342534 6.261035 26 C 4.674190 10.799394 8.418854 7.288949 7.175980 27 C 6.048752 11.969273 9.429440 8.624457 8.503456 28 C 6.750450 12.172629 9.283163 9.111495 9.006348 29 C 6.299908 11.236368 8.081226 8.380441 8.302897 30 C 4.993987 9.984999 6.883293 7.000250 6.938598 31 C 8.173000 13.478357 10.524961 10.534155 10.421677 32 H 8.281907 5.310183 5.160961 5.578155 6.049693 33 H 5.085793 5.648864 5.461336 2.696952 3.362092 34 H 4.721143 2.551192 4.517277 2.425970 1.986818 35 H 8.016627 2.593563 4.534792 6.083765 5.787700 36 H 3.753036 6.102643 2.208996 3.368145 3.633177 37 H 2.421021 9.124259 7.665421 5.199531 5.056584 38 H 4.384009 10.835751 8.799809 7.132098 7.007867 39 H 6.734830 12.824381 10.452364 9.407460 9.271533 40 H 7.131417 11.590184 8.212782 9.008862 8.943961 41 H 4.942082 9.313943 5.943860 6.566399 6.536910 42 H 4.922907 6.214560 2.327437 3.293059 4.054656 43 H 3.968051 6.627511 3.891376 2.490086 3.436593 6 7 8 9 10 6 N 0.000000 7 N 2.259058 0.000000 8 N 2.184281 1.351394 0.000000 9 N 7.974419 6.879038 6.040328 0.000000 10 N 15.541797 14.286090 13.536721 7.584295 0.000000 11 C 1.357510 1.316787 2.076760 7.940126 15.440284 12 C 1.315764 2.205701 1.345666 6.810283 14.351688 13 C 3.584025 2.421747 1.437812 4.703511 12.133331 14 C 4.255163 3.338894 2.455308 3.765424 11.340037 15 C 4.238832 3.165464 2.849662 4.616954 12.004317 16 C 4.108193 3.689565 3.427785 5.548010 12.853065 17 C 4.707682 4.247417 4.376303 6.592667 13.642738 18 C 5.415633 4.435742 4.862239 6.832543 13.612982 19 C 5.459033 3.961832 4.427996 6.114277 12.849289 20 C 4.904379 3.285439 3.448837 5.019308 12.063577 21 C 5.695825 4.534769 3.753685 2.374247 9.904368 22 C 6.711128 5.799140 4.863012 1.335828 8.877641 23 C 8.500434 7.970001 6.862315 2.299885 7.750568 24 C 8.871258 7.989276 7.030801 1.340654 6.842227 25 C 10.288750 9.284822 8.388582 2.432668 5.374177 26 C 11.309811 10.463002 9.482718 3.708864 4.818763 27 C 12.620548 11.673683 10.743526 4.846349 3.499141 28 C 13.000286 11.836959 11.030983 5.046268 2.586864 29 C 12.128730 10.814380 10.111322 4.202630 3.503085 30 C 10.761161 9.499705 8.763776 2.821339 4.821474 31 C 14.401256 13.182317 12.410043 6.442507 1.158718 32 H 2.145581 2.092183 3.114969 8.855551 16.307117 33 H 2.144345 3.227579 2.127810 6.642721 14.104941 34 H 3.952385 4.091136 3.570742 5.754521 13.085390 35 H 6.226163 5.333014 5.869399 7.741117 14.257552 36 H 6.175032 4.658856 4.145577 2.549081 9.697424 37 H 9.241417 8.880267 7.717137 3.332180 7.687864 38 H 11.177335 10.536509 9.463403 4.063948 5.616822 39 H 13.433196 12.585794 11.605100 5.807129 3.477492 40 H 12.606007 11.144351 10.552072 4.838510 3.483958 41 H 10.139815 8.737314 8.109683 2.454472 5.639452 42 H 4.200672 2.486263 2.045090 4.782474 11.975737 43 H 4.004790 3.236583 2.078591 4.666572 11.941978 11 12 13 14 15 11 C 0.000000 12 C 2.084437 0.000000 13 C 3.453467 2.515639 0.000000 14 C 4.237725 3.203301 1.543477 0.000000 15 C 3.952157 3.586315 2.540896 1.563297 0.000000 16 C 4.043190 3.696033 3.549630 2.561537 1.394291 17 C 4.429581 4.636978 4.679309 3.828358 2.392036 18 C 4.796920 5.408645 5.066556 4.355362 2.792459 19 C 4.665253 5.283159 4.387390 3.831263 2.395129 20 C 4.234389 4.445842 3.129584 2.573405 1.390431 21 C 5.580305 4.613976 2.510586 1.468524 2.417333 22 C 6.775532 5.533682 3.598684 2.560042 3.594719 23 C 8.821790 7.250449 5.670169 4.725814 5.816284 24 C 8.984307 7.651592 5.716977 4.780739 5.730664 25 C 10.335761 9.075546 7.033605 6.144004 6.998175 26 C 11.465521 10.062609 8.149818 7.277710 8.207149 27 C 12.719177 11.380230 9.382348 8.532076 9.396709 28 C 12.955132 11.800453 9.640576 8.811602 9.543921 29 C 11.972258 10.977200 8.722390 7.906700 8.531826 30 C 10.635149 9.606954 7.384527 6.537287 7.205948 31 C 14.322460 13.207097 11.011211 10.203709 10.894792 32 H 1.077018 3.123504 4.436190 5.183914 4.688830 33 H 3.141129 1.076057 2.845640 3.322474 4.000132 34 H 4.243372 3.474788 3.778440 2.786214 2.171969 35 H 5.570903 6.356618 6.137605 5.433727 3.870479 36 H 5.826135 5.203383 2.912030 2.183831 2.662874 37 H 9.667261 7.985403 6.581302 5.669855 6.774183 38 H 11.459787 9.910496 8.188057 7.323571 8.346724 39 H 13.599625 12.175464 10.260497 9.418779 10.327986 40 H 12.341204 11.502247 9.172475 8.397350 8.899920 41 H 9.906446 9.041960 6.746754 5.922044 6.466738 42 H 3.735410 3.332568 1.083584 2.172291 2.846590 43 H 4.123334 2.791412 1.088527 2.146697 3.470712 16 17 18 19 20 16 C 0.000000 17 C 1.383217 0.000000 18 C 2.426819 1.395005 0.000000 19 C 2.766458 2.370251 1.372861 0.000000 20 C 2.396520 2.732306 2.382478 1.360228 0.000000 21 C 3.540175 4.676339 4.974466 4.246738 2.979643 22 C 4.472483 5.646716 6.064588 5.451383 4.267680 23 C 6.403286 7.595964 8.191586 7.743791 6.631639 24 C 6.511706 7.599854 7.964666 7.351897 6.274556 25 C 7.810358 8.809218 9.052505 8.381434 7.380343 26 C 8.930990 9.965752 10.301870 9.698635 8.690056 27 C 10.150493 11.122302 11.366747 10.721607 9.768466 28 C 10.383728 11.254344 11.328012 10.592793 9.719232 29 C 9.443205 10.249890 10.209460 9.405233 8.572135 30 C 8.122268 8.986605 9.015258 8.227528 7.326577 31 C 11.740570 12.563000 12.574751 11.821491 10.999748 32 H 4.681333 4.777194 4.971350 4.923628 4.757697 33 H 4.033242 5.127073 6.056973 5.986680 5.063039 34 H 1.079101 2.123215 3.389754 3.843800 3.391025 35 H 3.388375 2.139210 1.084526 2.167361 3.379733 36 H 3.944283 4.863321 4.851977 3.891947 2.678764 37 H 7.254621 8.451218 9.125321 8.749274 7.655091 38 H 8.975677 10.078639 10.552836 10.035165 8.985258 39 H 11.031271 12.026978 12.331308 11.727442 10.763829 40 H 9.856136 10.565032 10.384195 9.518839 8.775196 41 H 7.454312 8.250881 8.166816 7.307628 6.443740 42 H 4.061335 5.011804 5.103530 4.177753 2.932276 43 H 4.392451 5.618053 6.104441 5.448474 4.159938 21 22 23 24 25 21 C 0.000000 22 C 1.382826 0.000000 23 C 3.793036 2.425034 0.000000 24 C 3.527406 2.222022 1.393115 0.000000 25 C 4.798575 3.597958 2.544307 1.468283 0.000000 26 C 6.015041 4.722030 3.012384 2.501616 1.397126 27 C 7.207962 5.974590 4.393093 3.767489 2.414540 28 C 7.398565 6.315926 5.202678 4.255386 2.787317 29 C 6.453389 5.531618 4.953049 3.747518 2.414461 30 C 5.091459 4.150598 3.779916 2.472142 1.397675 31 C 8.775957 7.728012 6.605693 5.683514 4.215462 32 H 6.484191 7.728417 9.833361 9.944572 11.271559 33 H 4.653199 5.332320 6.744769 7.321318 8.770742 34 H 3.867007 4.577251 6.213301 6.551025 7.915362 35 H 5.998911 7.045086 9.116414 8.856011 9.880032 36 H 1.080505 2.085884 4.455175 3.865676 4.915635 37 H 4.835817 3.483720 1.076972 2.223988 2.929047 38 H 6.196760 4.835500 2.706501 2.735155 2.157721 39 H 8.141762 6.862364 5.047390 4.641311 3.394985 40 H 6.931034 6.170200 5.894853 4.613006 3.395210 41 H 4.456867 3.756222 4.048089 2.657633 2.139977 42 H 2.695353 3.896861 6.108445 5.917586 7.108335 43 H 2.832605 3.576378 5.317495 5.502843 6.823001 26 27 28 29 30 26 C 0.000000 27 C 1.382035 0.000000 28 C 2.404001 1.397495 0.000000 29 C 2.783004 2.421319 1.397700 0.000000 30 C 2.410499 2.783389 2.404165 1.381727 0.000000 31 C 3.708796 2.445702 1.428146 2.448107 3.710288 32 H 12.435380 13.669020 13.850524 12.821037 11.501505 33 H 9.645801 10.994506 11.532416 10.818027 9.445476 34 H 8.921887 10.197382 10.571086 9.743366 8.401929 35 H 11.125240 12.142553 12.049070 10.913955 9.776230 36 H 6.239670 7.306165 7.292231 6.200659 4.906402 37 H 2.878592 4.208542 5.252178 5.286935 4.299236 38 H 1.080668 2.125146 3.377189 3.863582 3.396197 39 H 2.141969 1.080049 2.149792 3.398608 3.863415 40 H 3.863159 3.398522 2.149807 1.080178 2.141855 41 H 3.384334 3.863093 3.387746 2.141900 1.079801 42 H 8.305812 9.452744 9.564157 8.548786 7.265894 43 H 7.825857 9.078102 9.441938 8.634232 7.309182 31 32 33 34 35 31 C 0.000000 32 H 15.201166 0.000000 33 H 12.951883 4.152184 0.000000 34 H 11.955250 4.964253 3.560727 0.000000 35 H 13.251098 5.579641 7.024143 4.254083 0.000000 36 H 8.606783 6.629522 5.416629 4.505782 5.822570 37 H 6.582869 10.696237 7.375469 6.956323 10.033572 38 H 4.568866 12.464623 9.388435 8.837373 11.406374 39 H 2.663615 14.570582 11.724457 11.010636 13.108398 40 H 2.667043 13.135321 11.430810 10.256631 11.029501 41 H 4.586999 10.725045 8.990057 7.847390 8.914855 42 H 10.885325 4.574227 3.829846 4.517606 6.137535 43 H 10.816962 5.148439 2.784122 4.424753 7.181986 36 37 38 39 40 36 H 0.000000 37 H 5.529373 0.000000 38 H 6.592583 2.209893 0.000000 39 H 8.304799 4.652898 2.449318 0.000000 40 H 6.521688 6.307822 4.943704 4.288407 0.000000 41 H 4.095534 4.776705 4.284276 4.943136 2.476075 42 H 2.678932 7.081437 8.471514 10.381577 8.886886 43 H 3.385866 6.143138 7.773446 9.895066 9.165690 41 42 43 41 H 0.000000 42 H 6.528441 0.000000 43 H 6.793437 1.780319 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3366378 0.0584630 0.0557306 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.4822064474 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.4469604680 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-47478.chk" B after Tr= -0.000013 0.000007 -0.000004 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1313. Iteration 1 A*A^-1 deviation from orthogonality is 2.60D-15 for 1654 201. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1782. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 2053 1761. Error on total polarization charges = 0.00602 SCF Done: E(RPW6B95D3) = -1756.79213802 A.U. after 2 cycles NFock= 2 Conv=0.90D-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 -0.000000537 -0.000000111 -0.000000273 2 9 -0.000000965 0.000001155 0.000000420 3 9 0.000000407 -0.000000194 -0.000000031 4 8 -0.000000815 -0.000000081 -0.000000225 5 1 -0.000000932 0.000000223 -0.000000063 6 7 -0.000001346 -0.000000469 -0.000000545 7 7 -0.000000542 -0.000000546 -0.000000417 8 7 -0.000000695 -0.000000571 -0.000000466 9 7 0.000000330 0.000000119 0.000000059 10 7 0.000002015 0.000000142 0.000000532 11 6 -0.000000914 -0.000000461 -0.000000448 12 6 -0.000001172 -0.000000533 -0.000000523 13 6 -0.000000390 -0.000000606 -0.000000410 14 6 -0.000000331 -0.000000163 -0.000000284 15 6 -0.000000383 0.000000341 -0.000000017 16 6 -0.000000716 0.000000523 0.000000110 17 6 -0.000000579 0.000000909 0.000000313 18 6 -0.000000043 0.000001098 0.000000560 19 6 0.000000159 -0.000000193 0.000000304 20 6 -0.000000003 0.000000497 0.000000016 21 6 0.000000047 -0.000000071 -0.000000177 22 6 -0.000000059 -0.000000179 -0.000000022 23 6 -0.000000264 -0.000000065 -0.000000005 24 6 0.000000215 -0.000000121 0.000000146 25 6 0.000000614 0.000000020 0.000000118 26 6 0.000000498 -0.000000025 0.000000151 27 6 0.000000856 0.000000069 0.000000215 28 6 0.000001342 0.000000078 0.000000340 29 6 0.000001452 0.000000060 0.000000401 30 6 0.000001087 0.000000082 0.000000276 31 6 0.000001743 0.000000072 0.000000350 32 1 -0.000000916 -0.000000457 -0.000000420 33 1 -0.000001392 -0.000000548 -0.000000581 34 1 -0.000001035 0.000000522 0.000000062 35 1 -0.000000107 0.000001048 0.000000597 36 1 0.000000359 -0.000000067 0.000000023 37 1 -0.000000436 -0.000000089 -0.000000064 38 1 0.000000145 -0.000000082 -0.000000006 39 1 0.000000786 0.000000004 0.000000171 40 1 0.000001831 0.000000115 0.000000442 41 1 0.000001183 0.000000070 0.000000253 42 1 -0.000000019 -0.000000679 -0.000000363 43 1 -0.000000477 -0.000000838 -0.000000518 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002015 RMS 0.000000599 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000412 RMS 0.000000059 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 Trust test= 0.00D+00 RLast= 3.00D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 ITU= 0 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 0 -1 1 0 Eigenvalues --- 0.00071 0.00400 0.00554 0.00680 0.01097 Eigenvalues --- 0.01198 0.01461 0.01526 0.01620 0.01841 Eigenvalues --- 0.01844 0.01884 0.01973 0.02092 0.02120 Eigenvalues --- 0.02124 0.02129 0.02182 0.02188 0.02212 Eigenvalues --- 0.02228 0.02233 0.02254 0.02259 0.02284 Eigenvalues --- 0.02309 0.02375 0.02434 0.02508 0.02523 Eigenvalues --- 0.02589 0.03436 0.04329 0.05347 0.05457 Eigenvalues --- 0.05614 0.06243 0.06396 0.07235 0.07509 Eigenvalues --- 0.08109 0.08142 0.09309 0.12747 0.13102 Eigenvalues --- 0.15398 0.15744 0.15845 0.15917 0.15986 Eigenvalues --- 0.16000 0.16006 0.16010 0.16038 0.16125 Eigenvalues --- 0.16238 0.16614 0.19887 0.21692 0.22052 Eigenvalues --- 0.22883 0.23077 0.23314 0.23441 0.23658 Eigenvalues --- 0.23932 0.24326 0.24801 0.24915 0.24934 Eigenvalues --- 0.25182 0.25843 0.25901 0.26292 0.26713 Eigenvalues --- 0.27597 0.31408 0.32954 0.34242 0.34723 Eigenvalues --- 0.34926 0.35430 0.35518 0.35800 0.35862 Eigenvalues --- 0.35885 0.35949 0.35991 0.36074 0.36276 Eigenvalues --- 0.36455 0.36537 0.37085 0.38704 0.39737 Eigenvalues --- 0.40592 0.41202 0.41808 0.42311 0.43014 Eigenvalues --- 0.43854 0.44798 0.45057 0.46154 0.46327 Eigenvalues --- 0.46703 0.47254 0.47542 0.47638 0.49410 Eigenvalues --- 0.49945 0.51532 0.52344 0.52750 0.53571 Eigenvalues --- 0.53957 0.54475 0.54673 0.56125 0.57083 Eigenvalues --- 0.60959 0.67438 1.28709 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 100 99 98 97 96 95 94 93 92 91 RFO step: Lambda=-3.55279586D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.11546 0.88454 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000792 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34424 0.00000 -0.00000 0.00000 -0.00000 3.34424 R2 3.19374 0.00000 -0.00000 0.00000 0.00000 3.19374 R3 2.53761 -0.00000 -0.00000 -0.00000 -0.00000 2.53761 R4 2.57882 -0.00000 -0.00000 -0.00000 -0.00000 2.57882 R5 1.82276 0.00000 -0.00000 0.00000 -0.00000 1.82276 R6 2.66387 0.00000 0.00000 0.00000 0.00000 2.66387 R7 2.56532 0.00000 0.00000 0.00000 0.00000 2.56532 R8 2.48643 0.00000 0.00000 0.00000 0.00000 2.48643 R9 2.55376 0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48837 -0.00000 -0.00000 -0.00000 -0.00000 2.48837 R11 2.54294 -0.00000 -0.00000 -0.00000 -0.00000 2.54294 R12 2.71707 0.00000 0.00000 -0.00000 0.00000 2.71707 R13 2.52435 0.00000 -0.00000 0.00000 -0.00000 2.52435 R14 2.53347 0.00000 0.00000 0.00000 0.00000 2.53347 R15 2.18966 0.00000 -0.00000 0.00000 0.00000 2.18966 R16 2.03527 -0.00000 -0.00000 -0.00000 -0.00000 2.03527 R17 2.03345 0.00000 0.00000 0.00000 0.00000 2.03345 R18 2.91675 -0.00000 -0.00000 0.00000 -0.00000 2.91675 R19 2.04768 0.00000 -0.00000 0.00000 -0.00000 2.04768 R20 2.05702 0.00000 -0.00000 0.00000 0.00000 2.05702 R21 2.95420 0.00000 -0.00000 0.00000 0.00000 2.95420 R22 2.77511 0.00000 0.00000 0.00000 0.00000 2.77511 R23 2.63483 -0.00000 0.00000 -0.00000 0.00000 2.63483 R24 2.62753 -0.00000 0.00000 -0.00000 0.00000 2.62753 R25 2.61390 -0.00000 -0.00000 -0.00000 -0.00000 2.61390 R26 2.03921 0.00000 0.00000 0.00000 0.00000 2.03921 R27 2.63618 -0.00000 0.00000 -0.00000 0.00000 2.63618 R28 2.59433 -0.00000 -0.00000 -0.00000 -0.00000 2.59433 R29 2.04946 -0.00000 0.00000 -0.00000 -0.00000 2.04946 R30 2.57046 -0.00000 -0.00000 -0.00000 -0.00000 2.57046 R31 2.61316 0.00000 0.00000 0.00000 0.00000 2.61316 R32 2.04186 0.00000 0.00000 0.00000 0.00000 2.04186 R33 2.63261 0.00000 0.00000 0.00000 0.00000 2.63261 R34 2.03518 0.00000 -0.00000 0.00000 0.00000 2.03518 R35 2.77465 0.00000 0.00000 0.00000 0.00000 2.77465 R36 2.64018 0.00000 0.00000 0.00000 0.00000 2.64018 R37 2.64122 0.00000 0.00000 0.00000 0.00000 2.64122 R38 2.61167 0.00000 0.00000 -0.00000 -0.00000 2.61167 R39 2.04217 0.00000 -0.00000 0.00000 -0.00000 2.04217 R40 2.64088 -0.00000 0.00000 -0.00000 -0.00000 2.64088 R41 2.04100 0.00000 0.00000 -0.00000 0.00000 2.04100 R42 2.64127 -0.00000 0.00000 -0.00000 -0.00000 2.64127 R43 2.69881 -0.00000 0.00000 -0.00000 -0.00000 2.69881 R44 2.61109 0.00000 0.00000 -0.00000 -0.00000 2.61109 R45 2.04124 0.00000 0.00000 -0.00000 -0.00000 2.04124 R46 2.04053 0.00000 -0.00000 0.00000 -0.00000 2.04053 A1 1.55286 0.00000 -0.00000 0.00000 0.00000 1.55286 A2 1.89948 -0.00000 0.00000 -0.00000 0.00000 1.89948 A3 1.78828 0.00000 0.00000 0.00000 0.00000 1.78828 A4 1.78391 0.00000 0.00000 0.00000 0.00000 1.78391 A5 1.91521 0.00000 0.00000 0.00000 0.00000 1.91521 A6 2.10281 -0.00000 0.00000 -0.00000 0.00000 2.10281 A7 2.25650 0.00000 -0.00000 -0.00000 -0.00000 2.25650 A8 1.95894 0.00000 0.00000 0.00000 0.00000 1.95894 A9 2.01197 -0.00000 -0.00000 -0.00000 -0.00000 2.01197 A10 2.15007 -0.00000 -0.00000 -0.00000 -0.00000 2.15007 A11 2.12112 0.00000 0.00000 0.00000 0.00000 2.12112 A12 1.92524 -0.00000 0.00000 -0.00000 -0.00000 1.92524 A13 2.21875 0.00000 0.00000 0.00000 0.00000 2.21875 A14 2.13919 0.00000 -0.00000 0.00000 -0.00000 2.13919 A15 1.93450 0.00000 -0.00000 0.00000 -0.00000 1.93450 A16 1.87756 0.00000 0.00000 0.00000 0.00000 1.87756 A17 1.91910 0.00000 -0.00000 0.00000 0.00000 1.91910 A18 1.92570 -0.00000 0.00000 -0.00000 0.00000 1.92570 A19 1.88581 0.00000 -0.00000 -0.00000 -0.00000 1.88581 A20 1.92151 -0.00000 -0.00000 -0.00000 -0.00000 1.92151 A21 1.83263 0.00000 -0.00000 -0.00000 -0.00000 1.83263 A22 1.94308 -0.00000 0.00000 -0.00000 -0.00000 1.94308 A23 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0.00000 0.00000 0.00000 -0.00119 D96 3.14154 0.00000 -0.00000 0.00000 -0.00000 3.14154 D97 3.13796 0.00000 0.00000 0.00000 0.00000 3.13796 D98 -0.00250 0.00000 0.00000 0.00000 0.00000 -0.00250 D99 0.00142 0.00000 -0.00000 -0.00000 -0.00000 0.00142 D100 -3.14100 0.00000 -0.00000 0.00000 -0.00000 -3.14100 D101 -3.14131 0.00000 0.00000 -0.00000 0.00000 -3.14131 D102 -0.00054 0.00000 0.00000 0.00000 0.00000 -0.00054 D103 0.00073 -0.00000 -0.00000 -0.00000 -0.00000 0.00073 D104 3.14114 0.00000 -0.00000 0.00000 -0.00000 3.14114 D105 -3.14003 -0.00000 -0.00000 -0.00000 -0.00000 -3.14003 D106 0.00038 0.00000 -0.00000 0.00000 -0.00000 0.00038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000048 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-5.626379D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230421 5.330083 7.763597 2 9 0 -0.203581 7.355432 1.467818 3 9 0 3.054936 10.102380 4.835540 4 8 0 2.795744 5.892481 5.092401 5 1 0 1.848584 5.713662 5.056490 6 7 0 4.825374 6.250011 1.486282 7 7 0 4.794779 8.246445 2.543002 8 7 0 4.713262 7.233241 3.433530 9 7 0 1.924307 7.702738 8.770838 10 7 0 -0.168176 9.200036 15.905341 11 6 0 4.864256 7.603938 1.395707 12 6 0 4.719669 6.055152 2.783236 13 6 0 4.478087 7.503268 4.826039 14 6 0 2.992693 7.285280 5.184378 15 6 0 2.086295 8.055940 4.170265 16 6 0 1.291248 7.347094 3.270551 17 6 0 0.557314 8.048034 2.330703 18 6 0 0.529601 9.442645 2.312422 19 6 0 1.357718 10.111256 3.179560 20 6 0 2.141001 9.441473 4.067298 21 6 0 2.641613 7.810411 6.510102 22 6 0 2.259318 7.094468 7.629693 23 6 0 1.765548 5.490817 9.380487 24 6 0 1.654980 6.829082 9.751420 25 6 0 1.266452 7.316553 11.080808 26 6 0 1.070462 6.442317 12.152844 27 6 0 0.701239 6.922706 13.394987 28 6 0 0.523251 8.296111 13.582259 29 6 0 0.719710 9.179046 12.516710 30 6 0 1.088505 8.688658 11.278695 31 6 0 0.141665 8.795878 14.864533 32 1 0 4.952239 8.129954 0.460008 33 1 0 4.647783 5.110994 3.294407 34 1 0 1.281011 6.268623 3.235137 35 1 0 -0.185321 9.941265 1.667083 36 1 0 2.660966 8.883476 6.635186 37 1 0 1.585627 4.618594 9.986065 38 1 0 1.211414 5.378266 12.027262 39 1 0 0.551811 6.243777 14.221566 40 1 0 0.581625 10.239932 12.665838 41 1 0 1.242847 9.360575 10.447626 42 1 0 4.763425 8.531819 5.012634 43 1 0 5.075300 6.832093 5.440655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.047215 0.000000 3 F 5.659342 5.431870 0.000000 4 O 2.787682 4.926842 4.225684 0.000000 5 H 2.760681 4.448073 4.556858 0.964561 0.000000 6 N 6.854541 5.149047 5.403030 4.153471 4.679245 7 N 6.506589 5.189752 3.424512 4.004587 4.627383 8 N 5.341909 5.296631 3.598283 2.868164 3.626225 9 N 2.595714 7.614633 4.745858 4.191340 4.214089 10 N 9.328333 14.554927 11.564738 11.689501 11.572368 11 C 7.256550 5.074438 4.620422 4.568738 5.105756 12 C 5.614808 5.259225 4.833564 3.010015 3.677965 13 C 4.289986 5.763464 2.963247 2.344325 3.189057 14 C 3.325090 4.902439 2.839298 1.409658 1.948159 15 C 4.512549 3.610743 2.359825 2.456462 2.515585 16 C 5.013766 2.341886 3.626484 2.774625 2.483607 17 C 6.301023 1.342844 4.090558 4.157398 3.813999 18 C 7.037135 2.367988 3.630247 5.046518 4.814036 19 C 6.680914 3.600317 2.371265 4.850251 4.806521 20 C 5.529390 4.075037 1.364651 3.751648 3.867892 21 C 2.809333 5.807475 2.868469 2.389997 2.671749 22 C 1.769695 6.640984 4.181845 2.858387 2.949017 23 C 1.690052 8.364484 6.601938 4.428355 4.330532 24 C 2.555302 8.505842 6.069615 4.887231 4.829494 25 C 3.984870 9.724819 7.068442 6.342534 6.261035 26 C 4.674190 10.799386 8.418855 7.288949 7.175978 27 C 6.048752 11.969266 9.429440 8.624457 8.503454 28 C 6.750450 12.172627 9.283163 9.111496 9.006347 29 C 6.299908 11.236372 8.081224 8.380441 8.302899 30 C 4.993987 9.985003 6.883292 7.000250 6.938599 31 C 8.173000 13.478355 10.524960 10.534155 10.421677 32 H 8.281907 5.310183 5.160960 5.578155 6.049693 33 H 5.085794 5.648864 5.461336 2.696952 3.362092 34 H 4.721143 2.551192 4.517277 2.425970 1.986818 35 H 8.016626 2.593563 4.534792 6.083765 5.787700 36 H 3.753036 6.102642 2.208996 3.368145 3.633177 37 H 2.421021 9.124258 7.665421 5.199531 5.056583 38 H 4.384009 10.835740 8.799812 7.132098 7.007863 39 H 6.734830 12.824371 10.452365 9.407460 9.271530 40 H 7.131417 11.590192 8.212780 9.008862 8.943964 41 H 4.942082 9.313952 5.943857 6.566399 6.536914 42 H 4.922908 6.214561 2.327437 3.293059 4.054656 43 H 3.968051 6.627511 3.891376 2.490086 3.436593 6 7 8 9 10 6 N 0.000000 7 N 2.259058 0.000000 8 N 2.184281 1.351394 0.000000 9 N 7.974419 6.879038 6.040328 0.000000 10 N 15.541797 14.286090 13.536721 7.584294 0.000000 11 C 1.357510 1.316787 2.076760 7.940127 15.440284 12 C 1.315764 2.205701 1.345666 6.810283 14.351688 13 C 3.584025 2.421747 1.437812 4.703511 12.133331 14 C 4.255163 3.338894 2.455308 3.765424 11.340037 15 C 4.238832 3.165464 2.849662 4.616954 12.004316 16 C 4.108194 3.689565 3.427785 5.548009 12.853064 17 C 4.707683 4.247417 4.376303 6.592666 13.642736 18 C 5.415633 4.435742 4.862240 6.832542 13.612980 19 C 5.459033 3.961832 4.427996 6.114276 12.849287 20 C 4.904379 3.285438 3.448837 5.019308 12.063576 21 C 5.695825 4.534769 3.753685 2.374247 9.904368 22 C 6.711129 5.799140 4.863012 1.335828 8.877641 23 C 8.500435 7.970002 6.862315 2.299885 7.750568 24 C 8.871258 7.989276 7.030802 1.340654 6.842227 25 C 10.288750 9.284822 8.388583 2.432668 5.374177 26 C 11.309814 10.463004 9.482721 3.708864 4.818763 27 C 12.620549 11.673685 10.743528 4.846349 3.499141 28 C 13.000286 11.836959 11.030983 5.046268 2.586864 29 C 12.128729 10.814378 10.111319 4.202630 3.503085 30 C 10.761159 9.499703 8.763774 2.821338 4.821474 31 C 14.401256 13.182317 12.410044 6.442506 1.158718 32 H 2.145581 2.092183 3.114969 8.855551 16.307116 33 H 2.144345 3.227579 2.127810 6.642722 14.104942 34 H 3.952386 4.091137 3.570742 5.754520 13.085389 35 H 6.226163 5.333014 5.869399 7.741115 14.257549 36 H 6.175032 4.658856 4.145576 2.549082 9.697424 37 H 9.241418 8.880267 7.717137 3.332180 7.687865 38 H 11.177339 10.536514 9.463409 4.063949 5.616822 39 H 13.433199 12.585798 11.605105 5.807129 3.477492 40 H 12.606004 11.144347 10.552068 4.838509 3.483958 41 H 10.139812 8.737309 8.109678 2.454471 5.639452 42 H 4.200672 2.486263 2.045090 4.782475 11.975737 43 H 4.004790 3.236583 2.078591 4.666573 11.941979 11 12 13 14 15 11 C 0.000000 12 C 2.084437 0.000000 13 C 3.453467 2.515639 0.000000 14 C 4.237725 3.203301 1.543477 0.000000 15 C 3.952157 3.586315 2.540896 1.563297 0.000000 16 C 4.043191 3.696033 3.549630 2.561537 1.394291 17 C 4.429581 4.636978 4.679309 3.828358 2.392036 18 C 4.796920 5.408645 5.066556 4.355362 2.792459 19 C 4.665252 5.283158 4.387390 3.831263 2.395129 20 C 4.234388 4.445842 3.129584 2.573405 1.390431 21 C 5.580305 4.613976 2.510586 1.468524 2.417333 22 C 6.775532 5.533683 3.598684 2.560042 3.594719 23 C 8.821790 7.250450 5.670170 4.725814 5.816283 24 C 8.984308 7.651592 5.716978 4.780739 5.730663 25 C 10.335761 9.075546 7.033605 6.144004 6.998174 26 C 11.465523 10.062611 8.149822 7.277711 8.207147 27 C 12.719178 11.380232 9.382351 8.532077 9.396707 28 C 12.955132 11.800454 9.640576 8.811602 9.543920 29 C 11.972256 10.977199 8.722388 7.906699 8.531826 30 C 10.635147 9.606952 7.384524 6.537286 7.205948 31 C 14.322460 13.207098 11.011211 10.203709 10.894791 32 H 1.077018 3.123504 4.436190 5.183914 4.688830 33 H 3.141129 1.076057 2.845640 3.322474 4.000132 34 H 4.243373 3.474789 3.778440 2.786214 2.171969 35 H 5.570903 6.356618 6.137605 5.433727 3.870479 36 H 5.826135 5.203383 2.912030 2.183832 2.662874 37 H 9.667261 7.985403 6.581302 5.669855 6.774182 38 H 11.459791 9.910501 8.188064 7.323573 8.346721 39 H 13.599627 12.175467 10.260502 9.418780 10.327983 40 H 12.341201 11.502243 9.172470 8.397349 8.899922 41 H 9.906442 9.041956 6.746748 5.922043 6.466741 42 H 3.735410 3.332568 1.083584 2.172291 2.846590 43 H 4.123334 2.791412 1.088527 2.146697 3.470712 16 17 18 19 20 16 C 0.000000 17 C 1.383217 0.000000 18 C 2.426819 1.395005 0.000000 19 C 2.766457 2.370251 1.372861 0.000000 20 C 2.396520 2.732306 2.382478 1.360228 0.000000 21 C 3.540175 4.676339 4.974465 4.246738 2.979642 22 C 4.472482 5.646716 6.064588 5.451382 4.267679 23 C 6.403285 7.595963 8.191585 7.743790 6.631639 24 C 6.511705 7.599853 7.964665 7.351896 6.274556 25 C 7.810357 8.809216 9.052504 8.381433 7.380342 26 C 8.930985 9.965746 10.301864 9.698631 8.690054 27 C 10.150489 11.122296 11.366742 10.721603 9.768464 28 C 10.383727 11.254342 11.328010 10.592791 9.719231 29 C 9.443207 10.249893 10.209462 9.405234 8.572135 30 C 8.122270 8.986608 9.015261 8.227530 7.326577 31 C 11.740568 12.562999 12.574749 11.821489 10.999747 32 H 4.681333 4.777194 4.971350 4.923627 4.757697 33 H 4.033242 5.127073 6.056973 5.986680 5.063039 34 H 1.079101 2.123215 3.389754 3.843800 3.391025 35 H 3.388375 2.139210 1.084526 2.167361 3.379733 36 H 3.944283 4.863321 4.851977 3.891947 2.678764 37 H 7.254620 8.451217 9.125320 8.749273 7.655091 38 H 8.975670 10.078629 10.552827 10.035159 8.985255 39 H 11.031265 12.026970 12.331300 11.727437 10.763826 40 H 9.856140 10.565038 10.384200 9.518842 8.775197 41 H 7.454318 8.250888 8.166823 7.307633 6.443742 42 H 4.061336 5.011804 5.103531 4.177753 2.932276 43 H 4.392451 5.618053 6.104441 5.448474 4.159938 21 22 23 24 25 21 C 0.000000 22 C 1.382826 0.000000 23 C 3.793036 2.425034 0.000000 24 C 3.527406 2.222022 1.393115 0.000000 25 C 4.798575 3.597958 2.544308 1.468283 0.000000 26 C 6.015042 4.722031 3.012384 2.501616 1.397126 27 C 7.207962 5.974591 4.393093 3.767489 2.414540 28 C 7.398565 6.315926 5.202678 4.255386 2.787317 29 C 6.453388 5.531618 4.953050 3.747518 2.414461 30 C 5.091458 4.150598 3.779916 2.472142 1.397675 31 C 8.775956 7.728012 6.605693 5.683514 4.215462 32 H 6.484191 7.728417 9.833361 9.944572 11.271559 33 H 4.653199 5.332320 6.744770 7.321319 8.770743 34 H 3.867007 4.577251 6.213300 6.551024 7.915360 35 H 5.998910 7.045085 9.116413 8.856009 9.880029 36 H 1.080505 2.085884 4.455175 3.865677 4.915635 37 H 4.835817 3.483720 1.076972 2.223989 2.929048 38 H 6.196761 4.835501 2.706501 2.735155 2.157721 39 H 8.141763 6.862365 5.047390 4.641311 3.394985 40 H 6.931033 6.170199 5.894853 4.613006 3.395210 41 H 4.456866 3.756222 4.048090 2.657633 2.139977 42 H 2.695353 3.896861 6.108445 5.917587 7.108335 43 H 2.832606 3.576379 5.317496 5.502844 6.823002 26 27 28 29 30 26 C 0.000000 27 C 1.382035 0.000000 28 C 2.404001 1.397495 0.000000 29 C 2.783004 2.421319 1.397700 0.000000 30 C 2.410499 2.783389 2.404165 1.381727 0.000000 31 C 3.708796 2.445702 1.428146 2.448107 3.710288 32 H 12.435382 13.669021 13.850524 12.821036 11.501504 33 H 9.645805 10.994509 11.532416 10.818025 9.445475 34 H 8.921883 10.197378 10.571085 9.743368 8.401932 35 H 11.125233 12.142546 12.049067 10.913957 9.776234 36 H 6.239672 7.306166 7.292231 6.200657 4.906400 37 H 2.878592 4.208542 5.252179 5.286937 4.299237 38 H 1.080668 2.125146 3.377189 3.863582 3.396197 39 H 2.141969 1.080049 2.149792 3.398608 3.863415 40 H 3.863159 3.398522 2.149807 1.080178 2.141855 41 H 3.384334 3.863093 3.387746 2.141899 1.079801 42 H 8.305816 9.452748 9.564157 8.548782 7.265890 43 H 7.825863 9.078107 9.441939 8.634229 7.309178 31 32 33 34 35 31 C 0.000000 32 H 15.201165 0.000000 33 H 12.951883 4.152184 0.000000 34 H 11.955249 4.964254 3.560727 0.000000 35 H 13.251095 5.579642 7.024144 4.254083 0.000000 36 H 8.606782 6.629522 5.416629 4.505782 5.822569 37 H 6.582870 10.696237 7.375469 6.956322 10.033571 38 H 4.568866 12.464627 9.388441 8.837366 11.406364 39 H 2.663615 14.570584 11.724461 11.010630 13.108388 40 H 2.667043 13.135317 11.430808 10.256635 11.029507 41 H 4.586999 10.725042 8.990054 7.847396 8.914864 42 H 10.885325 4.574227 3.829846 4.517607 6.137535 43 H 10.816963 5.148439 2.784121 4.424753 7.181986 36 37 38 39 40 36 H 0.000000 37 H 5.529373 0.000000 38 H 6.592585 2.209892 0.000000 39 H 8.304800 4.652898 2.449317 0.000000 40 H 6.521686 6.307824 4.943704 4.288407 0.000000 41 H 4.095531 4.776706 4.284276 4.943136 2.476075 42 H 2.678932 7.081437 8.471522 10.381583 8.886880 43 H 3.385866 6.143139 7.773456 9.895073 9.165684 41 42 43 41 H 0.000000 42 H 6.528433 0.000000 43 H 6.793429 1.780319 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3366377 0.0584630 0.0557307 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.4822246896 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.4469787102 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-47478.chk" B after Tr= 0.000012 -0.000007 0.000004 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2663. Iteration 1 A*A^-1 deviation from orthogonality is 2.56D-15 for 1217 919. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2663. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2698 1704. Error on total polarization charges = 0.00602 SCF Done: E(RPW6B95D3) = -1756.79213802 A.U. after 4 cycles NFock= 4 Conv=0.30D-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 -0.000000579 -0.000000077 -0.000000151 2 9 -0.000000996 0.000001113 0.000000374 3 9 0.000000451 -0.000000141 0.000000026 4 8 -0.000000849 -0.000000080 -0.000000221 5 1 -0.000000901 0.000000228 -0.000000076 6 7 -0.000001336 -0.000000475 -0.000000538 7 7 -0.000000523 -0.000000531 -0.000000395 8 7 -0.000000700 -0.000000574 -0.000000451 9 7 0.000000347 -0.000000083 0.000000067 10 7 0.000002026 0.000000128 0.000000498 11 6 -0.000000923 -0.000000493 -0.000000455 12 6 -0.000001183 -0.000000533 -0.000000539 13 6 -0.000000374 -0.000000588 -0.000000391 14 6 -0.000000395 -0.000000155 -0.000000152 15 6 -0.000000293 0.000000202 0.000000066 16 6 -0.000000690 0.000000511 0.000000128 17 6 -0.000000635 0.000000801 0.000000294 18 6 -0.000000203 0.000000807 0.000000377 19 6 0.000000186 0.000000595 0.000000320 20 6 0.000000126 0.000000180 0.000000140 21 6 -0.000000004 -0.000000125 -0.000000042 22 6 -0.000000034 -0.000000072 -0.000000050 23 6 -0.000000251 -0.000000023 -0.000000080 24 6 0.000000241 -0.000000014 0.000000016 25 6 0.000000617 -0.000000003 0.000000127 26 6 0.000000532 -0.000000006 0.000000077 27 6 0.000000894 -0.000000020 0.000000192 28 6 0.000001350 0.000000063 0.000000309 29 6 0.000001449 0.000000100 0.000000308 30 6 0.000001084 0.000000023 0.000000239 31 6 0.000001701 0.000000128 0.000000490 32 1 -0.000000913 -0.000000446 -0.000000433 33 1 -0.000001395 -0.000000542 -0.000000586 34 1 -0.000001038 0.000000528 0.000000059 35 1 -0.000000144 0.000001108 0.000000545 36 1 0.000000366 -0.000000147 0.000000001 37 1 -0.000000422 -0.000000012 -0.000000115 38 1 0.000000168 -0.000000034 0.000000017 39 1 0.000000812 0.000000014 0.000000192 40 1 0.000001796 0.000000119 0.000000448 41 1 0.000001144 0.000000047 0.000000281 42 1 -0.000000021 -0.000000698 -0.000000375 43 1 -0.000000489 -0.000000824 -0.000000542 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002026 RMS 0.000000593 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 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= 2.05D-11 DEPred=-5.63D-12 R=-3.64D+00 Trust test=-3.64D+00 RLast= 2.65D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= 0 0 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 ITU= -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 0 -1 1 Eigenvalues --- 0.00088 0.00351 0.00561 0.00671 0.01083 Eigenvalues --- 0.01188 0.01457 0.01530 0.01618 0.01842 Eigenvalues --- 0.01856 0.01884 0.01978 0.02092 0.02121 Eigenvalues --- 0.02123 0.02152 0.02182 0.02189 0.02216 Eigenvalues --- 0.02228 0.02234 0.02254 0.02259 0.02300 Eigenvalues --- 0.02309 0.02374 0.02433 0.02509 0.02523 Eigenvalues --- 0.02592 0.03438 0.04329 0.05328 0.05459 Eigenvalues --- 0.05614 0.06244 0.06395 0.07196 0.07491 Eigenvalues --- 0.08112 0.08142 0.09303 0.12729 0.13079 Eigenvalues --- 0.15415 0.15724 0.15840 0.15914 0.15985 Eigenvalues --- 0.16002 0.16005 0.16010 0.16034 0.16127 Eigenvalues --- 0.16212 0.16627 0.19837 0.21580 0.22052 Eigenvalues --- 0.22870 0.23071 0.23320 0.23443 0.23658 Eigenvalues --- 0.23931 0.24347 0.24801 0.24912 0.24934 Eigenvalues --- 0.25187 0.25847 0.25907 0.26294 0.26722 Eigenvalues --- 0.27598 0.31393 0.32960 0.34275 0.34671 Eigenvalues --- 0.34928 0.35423 0.35513 0.35795 0.35861 Eigenvalues --- 0.35885 0.35948 0.35991 0.36067 0.36276 Eigenvalues --- 0.36456 0.36538 0.37098 0.38646 0.39754 Eigenvalues --- 0.40512 0.41192 0.41815 0.42308 0.43014 Eigenvalues --- 0.43774 0.44825 0.45064 0.46157 0.46359 Eigenvalues --- 0.46705 0.47254 0.47530 0.47678 0.49460 Eigenvalues --- 0.49944 0.51500 0.52352 0.52739 0.53546 Eigenvalues --- 0.53916 0.54477 0.54672 0.56051 0.57074 Eigenvalues --- 0.60949 0.67514 1.28708 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 101 100 99 98 97 96 95 94 93 92 RFO step: Lambda=-5.52722101D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.65463 0.34537 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000279 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34424 -0.00000 0.00000 0.00000 0.00000 3.34424 R2 3.19374 -0.00000 -0.00000 0.00000 0.00000 3.19374 R3 2.53761 0.00000 0.00000 -0.00000 -0.00000 2.53761 R4 2.57882 0.00000 0.00000 -0.00000 -0.00000 2.57882 R5 1.82276 -0.00000 0.00000 0.00000 0.00000 1.82276 R6 2.66387 0.00000 -0.00000 0.00000 -0.00000 2.66387 R7 2.56532 -0.00000 -0.00000 0.00000 -0.00000 2.56532 R8 2.48643 -0.00000 -0.00000 -0.00000 -0.00000 2.48643 R9 2.55376 0.00000 -0.00000 0.00000 0.00000 2.55376 R10 2.48837 0.00000 0.00000 -0.00000 -0.00000 2.48837 R11 2.54294 0.00000 0.00000 0.00000 0.00000 2.54294 R12 2.71707 0.00000 -0.00000 0.00000 0.00000 2.71707 R13 2.52435 -0.00000 0.00000 0.00000 0.00000 2.52435 R14 2.53347 -0.00000 -0.00000 0.00000 0.00000 2.53347 R15 2.18966 -0.00000 -0.00000 0.00000 0.00000 2.18966 R16 2.03527 0.00000 0.00000 -0.00000 -0.00000 2.03527 R17 2.03345 -0.00000 -0.00000 0.00000 0.00000 2.03345 R18 2.91675 -0.00000 0.00000 -0.00000 -0.00000 2.91675 R19 2.04768 -0.00000 0.00000 0.00000 0.00000 2.04768 R20 2.05702 -0.00000 -0.00000 0.00000 0.00000 2.05702 R21 2.95420 -0.00000 -0.00000 0.00000 0.00000 2.95420 R22 2.77511 -0.00000 -0.00000 0.00000 0.00000 2.77511 R23 2.63483 0.00000 -0.00000 0.00000 0.00000 2.63483 R24 2.62753 0.00000 -0.00000 -0.00000 -0.00000 2.62753 R25 2.61390 0.00000 0.00000 -0.00000 -0.00000 2.61390 R26 2.03921 0.00000 -0.00000 0.00000 0.00000 2.03921 R27 2.63618 0.00000 -0.00000 0.00000 -0.00000 2.63618 R28 2.59433 0.00000 0.00000 -0.00000 -0.00000 2.59433 R29 2.04946 0.00000 0.00000 -0.00000 -0.00000 2.04946 R30 2.57046 0.00000 0.00000 -0.00000 -0.00000 2.57046 R31 2.61316 -0.00000 -0.00000 0.00000 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0.09000 D59 3.13999 -0.00000 0.00000 0.00000 0.00000 3.13999 D60 -0.06866 0.00000 0.00000 -0.00000 -0.00000 -0.06866 D61 0.07263 0.00000 0.00000 0.00000 0.00000 0.07263 D62 -3.13603 0.00000 0.00000 -0.00000 -0.00000 -3.13603 D63 -3.10264 0.00000 -0.00000 0.00000 0.00000 -3.10264 D64 0.10828 0.00000 -0.00000 0.00000 0.00000 0.10828 D65 0.10687 -0.00000 -0.00000 0.00000 0.00000 0.10687 D66 -2.96539 -0.00000 -0.00000 0.00000 0.00000 -2.96539 D67 -0.04617 0.00000 0.00000 -0.00000 -0.00000 -0.04617 D68 3.02264 0.00000 0.00000 -0.00000 -0.00000 3.02264 D69 3.03001 0.00000 0.00000 -0.00000 -0.00000 3.03001 D70 -0.05150 0.00000 0.00000 0.00000 0.00000 -0.05150 D71 0.09394 0.00000 -0.00000 0.00000 0.00000 0.09394 D72 -3.10423 0.00000 -0.00000 0.00000 0.00000 -3.10423 D73 -3.07043 0.00000 0.00000 0.00000 0.00000 -3.07043 D74 0.01459 0.00000 -0.00000 0.00000 0.00000 0.01459 D75 0.00762 -0.00000 0.00000 -0.00000 0.00000 0.00762 D76 3.13738 -0.00000 -0.00000 -0.00000 -0.00000 3.13737 D77 -3.12421 0.00000 0.00000 0.00000 0.00000 -3.12421 D78 0.00554 0.00000 0.00000 -0.00000 0.00000 0.00554 D79 -3.06107 0.00000 0.00000 0.00000 0.00000 -3.06106 D80 0.08037 0.00000 0.00000 0.00000 0.00000 0.08038 D81 0.09296 0.00000 0.00000 0.00000 0.00000 0.09296 D82 -3.04879 0.00000 0.00000 0.00000 0.00000 -3.04878 D83 -3.13844 -0.00000 0.00000 0.00000 0.00000 -3.13844 D84 0.01037 0.00000 0.00000 -0.00000 0.00000 0.01037 D85 0.00330 -0.00000 0.00000 -0.00000 0.00000 0.00330 D86 -3.13107 0.00000 0.00000 -0.00000 0.00000 -3.13107 D87 3.13867 -0.00000 -0.00000 -0.00000 -0.00000 3.13867 D88 -0.00176 0.00000 -0.00000 -0.00000 -0.00000 -0.00176 D89 -0.00307 -0.00000 -0.00000 0.00000 -0.00000 -0.00307 D90 3.13969 0.00000 -0.00000 0.00000 -0.00000 3.13969 D91 -0.00119 0.00000 -0.00000 0.00000 -0.00000 -0.00119 D92 -3.14033 0.00000 0.00000 0.00000 0.00000 -3.14033 D93 3.13331 -0.00000 -0.00000 0.00000 -0.00000 3.13331 D94 -0.00583 -0.00000 -0.00000 0.00000 -0.00000 -0.00583 D95 -0.00119 -0.00000 -0.00000 0.00000 -0.00000 -0.00119 D96 3.14154 -0.00000 0.00000 -0.00000 0.00000 3.14154 D97 3.13796 -0.00000 -0.00000 -0.00000 -0.00000 3.13796 D98 -0.00250 -0.00000 -0.00000 -0.00000 -0.00000 -0.00250 D99 0.00142 -0.00000 0.00000 -0.00000 0.00000 0.00142 D100 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14100 D101 -3.14131 -0.00000 -0.00000 -0.00000 -0.00000 -3.14131 D102 -0.00054 -0.00000 -0.00000 -0.00000 -0.00000 -0.00054 D103 0.00073 0.00000 0.00000 0.00000 0.00000 0.00073 D104 3.14114 -0.00000 0.00000 0.00000 0.00000 3.14114 D105 -3.14003 0.00000 0.00000 0.00000 0.00000 -3.14003 D106 0.00038 -0.00000 0.00000 0.00000 0.00000 0.00038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000017 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-8.812821D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230420 5.330083 7.763597 2 9 0 -0.203581 7.355435 1.467818 3 9 0 3.054938 10.102380 4.835540 4 8 0 2.795743 5.892481 5.092400 5 1 0 1.848583 5.713662 5.056490 6 7 0 4.825373 6.250010 1.486282 7 7 0 4.794779 8.246444 2.543002 8 7 0 4.713262 7.233240 3.433529 9 7 0 1.924307 7.702738 8.770838 10 7 0 -0.168177 9.200036 15.905341 11 6 0 4.864256 7.603937 1.395707 12 6 0 4.719668 6.055151 2.783236 13 6 0 4.478087 7.503267 4.826039 14 6 0 2.992693 7.285280 5.184378 15 6 0 2.086295 8.055940 4.170265 16 6 0 1.291248 7.347095 3.270551 17 6 0 0.557314 8.048036 2.330703 18 6 0 0.529602 9.442646 2.312422 19 6 0 1.357720 10.111257 3.179560 20 6 0 2.141003 9.441473 4.067298 21 6 0 2.641614 7.810410 6.510102 22 6 0 2.259318 7.094468 7.629693 23 6 0 1.765547 5.490817 9.380487 24 6 0 1.654980 6.829082 9.751420 25 6 0 1.266452 7.316553 11.080808 26 6 0 1.070467 6.442318 12.152845 27 6 0 0.701244 6.922706 13.394989 28 6 0 0.523251 8.296111 13.582259 29 6 0 0.719705 9.179046 12.516708 30 6 0 1.088500 8.688657 11.278694 31 6 0 0.141664 8.795878 14.864533 32 1 0 4.952239 8.129953 0.460008 33 1 0 4.647782 5.110993 3.294407 34 1 0 1.281010 6.268624 3.235137 35 1 0 -0.185319 9.941267 1.667084 36 1 0 2.660967 8.883476 6.635187 37 1 0 1.585625 4.618594 9.986065 38 1 0 1.211423 5.378267 12.027264 39 1 0 0.551819 6.243777 14.221568 40 1 0 0.581616 10.239931 12.665836 41 1 0 1.242839 9.360574 10.447624 42 1 0 4.763426 8.531818 5.012635 43 1 0 5.075300 6.832092 5.440654 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.047215 0.000000 3 F 5.659343 5.431870 0.000000 4 O 2.787682 4.926842 4.225684 0.000000 5 H 2.760681 4.448074 4.556858 0.964561 0.000000 6 N 6.854541 5.149047 5.403029 4.153470 4.679245 7 N 6.506589 5.189752 3.424511 4.004587 4.627383 8 N 5.341909 5.296631 3.598283 2.868164 3.626225 9 N 2.595714 7.614633 4.745859 4.191340 4.214088 10 N 9.328333 14.554926 11.564739 11.689501 11.572368 11 C 7.256550 5.074438 4.620422 4.568738 5.105757 12 C 5.614808 5.259225 4.833564 3.010015 3.677965 13 C 4.289986 5.763464 2.963247 2.344325 3.189057 14 C 3.325090 4.902439 2.839298 1.409658 1.948159 15 C 4.512549 3.610743 2.359825 2.456462 2.515585 16 C 5.013766 2.341886 3.626484 2.774625 2.483607 17 C 6.301023 1.342844 4.090558 4.157398 3.813999 18 C 7.037135 2.367988 3.630247 5.046518 4.814036 19 C 6.680914 3.600316 2.371265 4.850251 4.806521 20 C 5.529390 4.075037 1.364650 3.751648 3.867892 21 C 2.809333 5.807475 2.868469 2.389997 2.671748 22 C 1.769695 6.640984 4.181845 2.858387 2.949017 23 C 1.690052 8.364484 6.601938 4.428355 4.330532 24 C 2.555302 8.505842 6.069616 4.887231 4.829494 25 C 3.984870 9.724818 7.068443 6.342534 6.261034 26 C 4.674191 10.799388 8.418855 7.288949 7.175978 27 C 6.048752 11.969267 9.429441 8.624457 8.503454 28 C 6.750450 12.172626 9.283164 9.111496 9.006347 29 C 6.299908 11.236369 8.081225 8.380441 8.302898 30 C 4.993987 9.985001 6.883293 7.000250 6.938598 31 C 8.173000 13.478355 10.524961 10.534155 10.421676 32 H 8.281907 5.310183 5.160959 5.578155 6.049694 33 H 5.085794 5.648864 5.461336 2.696952 3.362092 34 H 4.721143 2.551192 4.517277 2.425970 1.986819 35 H 8.016626 2.593563 4.534792 6.083765 5.787700 36 H 3.753036 6.102642 2.208997 3.368145 3.633176 37 H 2.421021 9.124258 7.665422 5.199532 5.056583 38 H 4.384009 10.835743 8.799811 7.132098 7.007864 39 H 6.734830 12.824373 10.452365 9.407460 9.271531 40 H 7.131417 11.590188 8.212781 9.008862 8.943962 41 H 4.942082 9.313948 5.943859 6.566399 6.536912 42 H 4.922908 6.214561 2.327436 3.293059 4.054656 43 H 3.968051 6.627511 3.891376 2.490086 3.436593 6 7 8 9 10 6 N 0.000000 7 N 2.259058 0.000000 8 N 2.184281 1.351394 0.000000 9 N 7.974419 6.879038 6.040328 0.000000 10 N 15.541797 14.286090 13.536721 7.584295 0.000000 11 C 1.357510 1.316787 2.076760 7.940127 15.440284 12 C 1.315764 2.205701 1.345666 6.810284 14.351689 13 C 3.584025 2.421747 1.437812 4.703512 12.133332 14 C 4.255163 3.338894 2.455308 3.765424 11.340037 15 C 4.238832 3.165464 2.849662 4.616954 12.004316 16 C 4.108194 3.689565 3.427785 5.548009 12.853063 17 C 4.707682 4.247417 4.376303 6.592666 13.642736 18 C 5.415633 4.435742 4.862239 6.832541 13.612979 19 C 5.459032 3.961832 4.427995 6.114276 12.849287 20 C 4.904378 3.285438 3.448837 5.019308 12.063576 21 C 5.695825 4.534769 3.753685 2.374247 9.904368 22 C 6.711129 5.799141 4.863012 1.335828 8.877641 23 C 8.500435 7.970002 6.862315 2.299885 7.750568 24 C 8.871259 7.989277 7.030802 1.340654 6.842227 25 C 10.288750 9.284822 8.388583 2.432668 5.374177 26 C 11.309813 10.463004 9.482720 3.708864 4.818763 27 C 12.620549 11.673685 10.743528 4.846349 3.499141 28 C 13.000286 11.836959 11.030983 5.046268 2.586864 29 C 12.128729 10.814379 10.111320 4.202630 3.503085 30 C 10.761160 9.499703 8.763775 2.821339 4.821474 31 C 14.401256 13.182317 12.410044 6.442506 1.158718 32 H 2.145581 2.092183 3.114969 8.855551 16.307117 33 H 2.144345 3.227579 2.127810 6.642722 14.104942 34 H 3.952386 4.091137 3.570743 5.754520 13.085388 35 H 6.226163 5.333014 5.869399 7.741115 14.257549 36 H 6.175032 4.658856 4.145577 2.549082 9.697424 37 H 9.241418 8.880267 7.717138 3.332180 7.687865 38 H 11.177338 10.536513 9.463408 4.063949 5.616822 39 H 13.433199 12.585797 11.605104 5.807129 3.477492 40 H 12.606005 11.144348 10.552070 4.838510 3.483958 41 H 10.139813 8.737311 8.109680 2.454472 5.639452 42 H 4.200672 2.486263 2.045090 4.782475 11.975737 43 H 4.004790 3.236583 2.078591 4.666573 11.941979 11 12 13 14 15 11 C 0.000000 12 C 2.084437 0.000000 13 C 3.453467 2.515639 0.000000 14 C 4.237725 3.203301 1.543477 0.000000 15 C 3.952156 3.586315 2.540896 1.563297 0.000000 16 C 4.043191 3.696033 3.549630 2.561537 1.394291 17 C 4.429581 4.636978 4.679309 3.828358 2.392036 18 C 4.796920 5.408645 5.066556 4.355362 2.792459 19 C 4.665252 5.283158 4.387390 3.831263 2.395129 20 C 4.234388 4.445842 3.129584 2.573405 1.390431 21 C 5.580305 4.613976 2.510586 1.468524 2.417333 22 C 6.775532 5.533683 3.598684 2.560042 3.594719 23 C 8.821790 7.250450 5.670170 4.725814 5.816283 24 C 8.984308 7.651593 5.716978 4.780739 5.730663 25 C 10.335761 9.075547 7.033606 6.144004 6.998174 26 C 11.465522 10.062611 8.149821 7.277711 8.207147 27 C 12.719178 11.380232 9.382350 8.532077 9.396707 28 C 12.955133 11.800454 9.640577 8.811602 9.543920 29 C 11.972257 10.977199 8.722389 7.906700 8.531826 30 C 10.635148 9.606953 7.384525 6.537286 7.205948 31 C 14.322460 13.207098 11.011211 10.203709 10.894791 32 H 1.077018 3.123504 4.436190 5.183914 4.688829 33 H 3.141129 1.076057 2.845640 3.322474 4.000132 34 H 4.243373 3.474789 3.778441 2.786214 2.171969 35 H 5.570903 6.356618 6.137605 5.433727 3.870479 36 H 5.826135 5.203383 2.912030 2.183832 2.662874 37 H 9.667261 7.985404 6.581303 5.669855 6.774183 38 H 11.459790 9.910500 8.188062 7.323573 8.346722 39 H 13.599627 12.175467 10.260500 9.418780 10.327984 40 H 12.341202 11.502245 9.172472 8.397349 8.899921 41 H 9.906443 9.041958 6.746750 5.922043 6.466739 42 H 3.735410 3.332568 1.083584 2.172291 2.846590 43 H 4.123334 2.791412 1.088527 2.146697 3.470712 16 17 18 19 20 16 C 0.000000 17 C 1.383217 0.000000 18 C 2.426819 1.395005 0.000000 19 C 2.766457 2.370250 1.372861 0.000000 20 C 2.396520 2.732307 2.382478 1.360227 0.000000 21 C 3.540175 4.676339 4.974465 4.246738 2.979643 22 C 4.472482 5.646716 6.064588 5.451382 4.267680 23 C 6.403285 7.595963 8.191585 7.743790 6.631639 24 C 6.511705 7.599853 7.964665 7.351896 6.274556 25 C 7.810357 8.809216 9.052504 8.381433 7.380343 26 C 8.930986 9.965748 10.301865 9.698632 8.690055 27 C 10.150490 11.122297 11.366743 10.721604 9.768465 28 C 10.383726 11.254342 11.328010 10.592791 9.719231 29 C 9.443206 10.249891 10.209461 9.405233 8.572135 30 C 8.122269 8.986606 9.015259 8.227529 7.326577 31 C 11.740568 12.562998 12.574749 11.821489 10.999747 32 H 4.681333 4.777194 4.971350 4.923626 4.757696 33 H 4.033242 5.127073 6.056973 5.986680 5.063039 34 H 1.079101 2.123215 3.389754 3.843800 3.391025 35 H 3.388375 2.139210 1.084526 2.167361 3.379733 36 H 3.944283 4.863321 4.851977 3.891947 2.678764 37 H 7.254620 8.451217 9.125320 8.749274 7.655091 38 H 8.975672 10.078632 10.552830 10.035161 8.985256 39 H 11.031267 12.026972 12.331303 11.727438 10.763827 40 H 9.856138 10.565035 10.384197 9.518840 8.775197 41 H 7.454315 8.250885 8.166820 7.307630 6.443741 42 H 4.061336 5.011804 5.103531 4.177753 2.932276 43 H 4.392452 5.618053 6.104441 5.448474 4.159938 21 22 23 24 25 21 C 0.000000 22 C 1.382826 0.000000 23 C 3.793036 2.425034 0.000000 24 C 3.527406 2.222022 1.393115 0.000000 25 C 4.798575 3.597958 2.544308 1.468283 0.000000 26 C 6.015042 4.722031 3.012384 2.501616 1.397126 27 C 7.207962 5.974591 4.393093 3.767489 2.414540 28 C 7.398565 6.315926 5.202678 4.255386 2.787317 29 C 6.453388 5.531618 4.953050 3.747518 2.414461 30 C 5.091458 4.150598 3.779916 2.472142 1.397675 31 C 8.775957 7.728012 6.605693 5.683514 4.215462 32 H 6.484191 7.728417 9.833362 9.944573 11.271559 33 H 4.653199 5.332320 6.744770 7.321319 8.770743 34 H 3.867007 4.577251 6.213299 6.551023 7.915360 35 H 5.998910 7.045085 9.116413 8.856009 9.880029 36 H 1.080505 2.085884 4.455176 3.865677 4.915636 37 H 4.835817 3.483720 1.076972 2.223988 2.929047 38 H 6.196761 4.835501 2.706501 2.735155 2.157721 39 H 8.141762 6.862365 5.047390 4.641311 3.394985 40 H 6.931033 6.170199 5.894853 4.613006 3.395210 41 H 4.456866 3.756222 4.048089 2.657633 2.139977 42 H 2.695353 3.896861 6.108445 5.917587 7.108335 43 H 2.832606 3.576379 5.317496 5.502845 6.823003 26 27 28 29 30 26 C 0.000000 27 C 1.382035 0.000000 28 C 2.404001 1.397495 0.000000 29 C 2.783004 2.421319 1.397700 0.000000 30 C 2.410499 2.783389 2.404165 1.381727 0.000000 31 C 3.708796 2.445703 1.428146 2.448107 3.710288 32 H 12.435381 13.669021 13.850524 12.821036 11.501504 33 H 9.645804 10.994509 11.532417 10.818026 9.445476 34 H 8.921884 10.197379 10.571085 9.743366 8.401930 35 H 11.125234 12.142547 12.049067 10.913955 9.776231 36 H 6.239671 7.306165 7.292231 6.200658 4.906401 37 H 2.878592 4.208542 5.252179 5.286936 4.299237 38 H 1.080668 2.125146 3.377189 3.863582 3.396197 39 H 2.141969 1.080049 2.149792 3.398608 3.863415 40 H 3.863159 3.398522 2.149807 1.080178 2.141855 41 H 3.384334 3.863093 3.387746 2.141900 1.079801 42 H 8.305815 9.452747 9.564157 8.548784 7.265892 43 H 7.825862 9.078106 9.441940 8.634231 7.309180 31 32 33 34 35 31 C 0.000000 32 H 15.201165 0.000000 33 H 12.951884 4.152184 0.000000 34 H 11.955249 4.964254 3.560727 0.000000 35 H 13.251095 5.579641 7.024144 4.254083 0.000000 36 H 8.606782 6.629522 5.416629 4.505782 5.822569 37 H 6.582870 10.696238 7.375470 6.956322 10.033571 38 H 4.568866 12.464626 9.388440 8.837368 11.406367 39 H 2.663615 14.570583 11.724460 11.010632 13.108390 40 H 2.667043 13.135318 11.430809 10.256632 11.029503 41 H 4.586999 10.725043 8.990055 7.847393 8.914860 42 H 10.885326 4.574227 3.829846 4.517607 6.137535 43 H 10.816964 5.148439 2.784121 4.424753 7.181986 36 37 38 39 40 36 H 0.000000 37 H 5.529373 0.000000 38 H 6.592584 2.209893 0.000000 39 H 8.304800 4.652899 2.449317 0.000000 40 H 6.521687 6.307823 4.943704 4.288407 0.000000 41 H 4.095532 4.776706 4.284276 4.943136 2.476075 42 H 2.678932 7.081437 8.471519 10.381581 8.886882 43 H 3.385866 6.143139 7.773454 9.895071 9.165686 41 42 43 41 H 0.000000 42 H 6.528436 0.000000 43 H 6.793432 1.780319 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3366377 0.0584630 0.0557307 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.4822172456 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.4469712660 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-47478.chk" B after Tr= -0.000004 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= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 378. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2125 382. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1515. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3075 506. Error on total polarization charges = 0.00602 SCF Done: E(RPW6B95D3) = -1756.79213802 A.U. after 2 cycles NFock= 2 Conv=0.91D-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 -0.000000638 -0.000000038 0.000000063 2 9 -0.000001035 0.000001044 0.000000305 3 9 0.000000519 -0.000000058 0.000000117 4 8 -0.000000903 -0.000000090 -0.000000214 5 1 -0.000000849 0.000000234 -0.000000094 6 7 -0.000001327 -0.000000484 -0.000000537 7 7 -0.000000511 -0.000000501 -0.000000372 8 7 -0.000000712 -0.000000589 -0.000000427 9 7 0.000000346 -0.000000398 0.000000089 10 7 0.000002049 0.000000098 0.000000422 11 6 -0.000000929 -0.000000533 -0.000000474 12 6 -0.000001181 -0.000000537 -0.000000550 13 6 -0.000000353 -0.000000586 -0.000000355 14 6 -0.000000472 -0.000000134 0.000000021 15 6 -0.000000138 -0.000000048 0.000000227 16 6 -0.000000662 0.000000505 0.000000129 17 6 -0.000000718 0.000000641 0.000000269 18 6 -0.000000450 0.000000348 0.000000105 19 6 0.000000224 0.000001812 0.000000350 20 6 0.000000313 -0.000000282 0.000000318 21 6 -0.000000089 -0.000000195 0.000000143 22 6 -0.000000006 0.000000078 -0.000000068 23 6 -0.000000217 0.000000070 -0.000000208 24 6 0.000000279 0.000000127 -0.000000182 25 6 0.000000622 -0.000000047 0.000000130 26 6 0.000000544 0.000000031 -0.000000054 27 6 0.000000903 -0.000000192 0.000000132 28 6 0.000001379 0.000000018 0.000000219 29 6 0.000001503 0.000000189 0.000000164 30 6 0.000001125 -0.000000074 0.000000194 31 6 0.000001613 0.000000242 0.000000780 32 1 -0.000000913 -0.000000428 -0.000000453 33 1 -0.000001394 -0.000000531 -0.000000590 34 1 -0.000001041 0.000000527 0.000000056 35 1 -0.000000208 0.000001200 0.000000471 36 1 0.000000369 -0.000000252 -0.000000031 37 1 -0.000000389 0.000000116 -0.000000203 38 1 0.000000130 0.000000037 0.000000039 39 1 0.000000782 0.000000025 0.000000211 40 1 0.000001810 0.000000135 0.000000481 41 1 0.000001153 0.000000022 0.000000347 42 1 -0.000000017 -0.000000707 -0.000000390 43 1 -0.000000511 -0.000000795 -0.000000581 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002049 RMS 0.000000615 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000822 RMS 0.000000111 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 21 102 Trust test= 0.00D+00 RLast= 9.35D-06 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 0 0 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 0 -1 Eigenvalues --- 0.00075 0.00372 0.00542 0.00661 0.01112 Eigenvalues --- 0.01194 0.01459 0.01528 0.01618 0.01842 Eigenvalues --- 0.01852 0.01885 0.01977 0.02093 0.02118 Eigenvalues --- 0.02123 0.02125 0.02182 0.02188 0.02212 Eigenvalues --- 0.02228 0.02233 0.02254 0.02259 0.02286 Eigenvalues --- 0.02309 0.02376 0.02432 0.02509 0.02523 Eigenvalues --- 0.02589 0.03425 0.04320 0.05347 0.05464 Eigenvalues --- 0.05604 0.06300 0.06390 0.07212 0.07444 Eigenvalues --- 0.08118 0.08146 0.09308 0.12750 0.13294 Eigenvalues --- 0.15462 0.15747 0.15847 0.15906 0.15985 Eigenvalues --- 0.16003 0.16006 0.16011 0.16040 0.16135 Eigenvalues --- 0.16229 0.16638 0.19794 0.21705 0.22052 Eigenvalues --- 0.22849 0.23063 0.23364 0.23515 0.23671 Eigenvalues --- 0.23938 0.24322 0.24812 0.24918 0.24937 Eigenvalues --- 0.25196 0.25860 0.25927 0.26291 0.26787 Eigenvalues --- 0.27607 0.31436 0.32981 0.34180 0.34641 Eigenvalues --- 0.34930 0.35420 0.35509 0.35814 0.35863 Eigenvalues --- 0.35885 0.35953 0.35998 0.36069 0.36279 Eigenvalues --- 0.36456 0.36534 0.37084 0.38624 0.39815 Eigenvalues --- 0.40694 0.41131 0.41849 0.42333 0.43017 Eigenvalues --- 0.43780 0.44922 0.45158 0.46171 0.46364 Eigenvalues --- 0.46743 0.47262 0.47518 0.48016 0.49550 Eigenvalues --- 0.50022 0.51307 0.52341 0.52680 0.53807 Eigenvalues --- 0.53986 0.54419 0.54776 0.56361 0.57070 Eigenvalues --- 0.60985 0.67414 1.28688 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 102 101 100 99 98 97 96 95 94 93 RFO step: Lambda=-7.86781520D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.41638 0.58362 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000450 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34424 -0.00000 -0.00000 -0.00000 -0.00000 3.34424 R2 3.19374 -0.00000 -0.00000 -0.00000 -0.00000 3.19374 R3 2.53761 0.00000 0.00000 0.00000 0.00000 2.53761 R4 2.57882 0.00000 0.00000 0.00000 0.00000 2.57882 R5 1.82276 -0.00000 -0.00000 -0.00000 -0.00000 1.82276 R6 2.66387 0.00000 0.00000 0.00000 0.00000 2.66387 R7 2.56532 -0.00000 0.00000 -0.00000 -0.00000 2.56532 R8 2.48643 0.00000 0.00000 0.00000 0.00000 2.48643 R9 2.55376 0.00000 -0.00000 -0.00000 -0.00000 2.55376 R10 2.48837 0.00000 0.00000 0.00000 0.00000 2.48837 R11 2.54294 0.00000 -0.00000 -0.00000 -0.00000 2.54294 R12 2.71707 0.00000 -0.00000 0.00000 0.00000 2.71707 R13 2.52435 -0.00000 -0.00000 0.00000 0.00000 2.52435 R14 2.53347 -0.00000 -0.00000 -0.00000 -0.00000 2.53347 R15 2.18966 -0.00000 -0.00000 -0.00000 -0.00000 2.18966 R16 2.03527 0.00000 0.00000 0.00000 0.00000 2.03527 R17 2.03345 -0.00000 -0.00000 -0.00000 -0.00000 2.03345 R18 2.91675 0.00000 0.00000 0.00000 0.00000 2.91675 R19 2.04768 -0.00000 -0.00000 0.00000 -0.00000 2.04768 R20 2.05702 -0.00000 -0.00000 -0.00000 -0.00000 2.05702 R21 2.95420 -0.00000 -0.00000 -0.00000 -0.00000 2.95420 R22 2.77511 -0.00000 -0.00000 0.00000 0.00000 2.77511 R23 2.63483 0.00000 -0.00000 0.00000 0.00000 2.63483 R24 2.62753 0.00000 0.00000 0.00000 0.00000 2.62753 R25 2.61390 0.00000 0.00000 0.00000 0.00000 2.61390 R26 2.03921 0.00000 -0.00000 0.00000 0.00000 2.03921 R27 2.63618 0.00000 0.00000 0.00000 0.00000 2.63618 R28 2.59433 0.00000 0.00000 0.00000 0.00000 2.59433 R29 2.04946 0.00000 0.00000 0.00000 0.00000 2.04946 R30 2.57046 0.00000 0.00000 0.00000 0.00000 2.57046 R31 2.61316 -0.00000 -0.00000 -0.00000 -0.00000 2.61316 R32 2.04186 -0.00000 -0.00000 -0.00000 -0.00000 2.04186 R33 2.63261 -0.00000 0.00000 0.00000 0.00000 2.63261 R34 2.03518 -0.00000 -0.00000 -0.00000 -0.00000 2.03518 R35 2.77465 -0.00000 0.00000 -0.00000 -0.00000 2.77465 R36 2.64018 -0.00000 -0.00000 -0.00000 -0.00000 2.64018 R37 2.64122 -0.00000 0.00000 -0.00000 -0.00000 2.64122 R38 2.61167 -0.00000 -0.00000 0.00000 0.00000 2.61167 R39 2.04217 -0.00000 -0.00000 -0.00000 -0.00000 2.04217 R40 2.64088 0.00000 -0.00000 0.00000 0.00000 2.64088 R41 2.04100 0.00000 -0.00000 0.00000 0.00000 2.04100 R42 2.64127 0.00000 -0.00000 0.00000 0.00000 2.64127 R43 2.69881 0.00000 -0.00000 0.00000 0.00000 2.69881 R44 2.61109 -0.00000 -0.00000 0.00000 0.00000 2.61109 R45 2.04124 0.00000 -0.00000 0.00000 0.00000 2.04124 R46 2.04053 -0.00000 -0.00000 -0.00000 -0.00000 2.04053 A1 1.55286 -0.00000 0.00000 -0.00000 -0.00000 1.55286 A2 1.89948 0.00000 0.00000 -0.00000 -0.00000 1.89948 A3 1.78828 -0.00000 -0.00000 -0.00000 -0.00000 1.78828 A4 1.78391 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000019 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-4.366316D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230418 5.330084 7.763596 2 9 0 -0.203575 7.355433 1.467808 3 9 0 3.054930 10.102381 4.835542 4 8 0 2.795739 5.892482 5.092401 5 1 0 1.848579 5.713663 5.056487 6 7 0 4.825377 6.250008 1.486286 7 7 0 4.794780 8.246443 2.543005 8 7 0 4.713261 7.233240 3.433533 9 7 0 1.924304 7.702739 8.770838 10 7 0 -0.168169 9.200033 15.905345 11 6 0 4.864259 7.603935 1.395711 12 6 0 4.719669 6.055151 2.783240 13 6 0 4.478083 7.503268 4.826041 14 6 0 2.992688 7.285281 5.184377 15 6 0 2.086293 8.055941 4.170263 16 6 0 1.291249 7.347095 3.270546 17 6 0 0.557317 8.048035 2.330696 18 6 0 0.529604 9.442646 2.312415 19 6 0 1.357718 10.111258 3.179556 20 6 0 2.140999 9.441474 4.067296 21 6 0 2.641608 7.810412 6.510101 22 6 0 2.259314 7.094469 7.629692 23 6 0 1.765546 5.490818 9.380487 24 6 0 1.654978 6.829083 9.751420 25 6 0 1.266452 7.316553 11.080809 26 6 0 1.070467 6.442317 12.152845 27 6 0 0.701246 6.922705 13.394989 28 6 0 0.523255 8.296110 13.582261 29 6 0 0.719709 9.179045 12.516711 30 6 0 1.088502 8.688657 11.278696 31 6 0 0.141670 8.795876 14.864536 32 1 0 4.952245 8.129950 0.460011 33 1 0 4.647782 5.110993 3.294412 34 1 0 1.281012 6.268624 3.235132 35 1 0 -0.185315 9.941265 1.667073 36 1 0 2.660959 8.883477 6.635186 37 1 0 1.585626 4.618595 9.986065 38 1 0 1.211422 5.378266 12.027263 39 1 0 0.551821 6.243776 14.221569 40 1 0 0.581621 10.239930 12.665840 41 1 0 1.242841 9.360575 10.447626 42 1 0 4.763421 8.531820 5.012636 43 1 0 5.075295 6.832094 5.440659 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.047219 0.000000 3 F 5.659341 5.431870 0.000000 4 O 2.787681 4.926842 4.225684 0.000000 5 H 2.760684 4.448073 4.556857 0.964561 0.000000 6 N 6.854538 5.149044 5.403034 4.153470 4.679244 7 N 6.506587 5.189749 3.424516 4.004587 4.627382 8 N 5.341907 5.296629 3.598286 2.868164 3.626224 9 N 2.595714 7.614639 4.745856 4.191340 4.214091 10 N 9.328333 14.554940 11.564737 11.689500 11.572371 11 C 7.256548 5.074435 4.620427 4.568738 5.105755 12 C 5.614805 5.259222 4.833567 3.010014 3.677964 13 C 4.289983 5.763462 2.963248 2.344325 3.189057 14 C 3.325090 4.902438 2.839298 1.409658 1.948159 15 C 4.512550 3.610743 2.359825 2.456462 2.515585 16 C 5.013769 2.341886 3.626484 2.774625 2.483607 17 C 6.301026 1.342844 4.090558 4.157397 3.813999 18 C 7.037138 2.367988 3.630247 5.046518 4.814035 19 C 6.680917 3.600318 2.371265 4.850252 4.806522 20 C 5.529390 4.075037 1.364651 3.751648 3.867891 21 C 2.809333 5.807477 2.868468 2.389997 2.671749 22 C 1.769695 6.640989 4.181843 2.858386 2.949019 23 C 1.690052 8.364491 6.601935 4.428354 4.330535 24 C 2.555302 8.505850 6.069613 4.887230 4.829497 25 C 3.984870 9.724827 7.068440 6.342534 6.261037 26 C 4.674190 10.799397 8.418853 7.288947 7.175980 27 C 6.048751 11.969277 9.429438 8.624456 8.503457 28 C 6.750450 12.172638 9.283161 9.111495 9.006350 29 C 6.299908 11.236381 8.081223 8.380441 8.302901 30 C 4.993987 9.985012 6.883290 7.000250 6.938601 31 C 8.173000 13.478367 10.524959 10.534155 10.421680 32 H 8.281905 5.310180 5.160965 5.578155 6.049692 33 H 5.085790 5.648863 5.461338 2.696952 3.362091 34 H 4.721146 2.551192 4.517277 2.425970 1.986819 35 H 8.016630 2.593563 4.534793 6.083765 5.787700 36 H 3.753036 6.102644 2.208994 3.368145 3.633177 37 H 2.421020 9.124265 7.665419 5.199530 5.056586 38 H 4.384008 10.835750 8.799808 7.132096 7.007866 39 H 6.734829 12.824383 10.452362 9.407459 9.271533 40 H 7.131417 11.590201 8.212779 9.008862 8.943966 41 H 4.942082 9.313959 5.943856 6.566399 6.536916 42 H 4.922906 6.214559 2.327438 3.293059 4.054656 43 H 3.968047 6.627510 3.891377 2.490086 3.436593 6 7 8 9 10 6 N 0.000000 7 N 2.259058 0.000000 8 N 2.184281 1.351394 0.000000 9 N 7.974418 6.879037 6.040326 0.000000 10 N 15.541796 14.286089 13.536718 7.584295 0.000000 11 C 1.357510 1.316787 2.076760 7.940126 15.440284 12 C 1.315764 2.205701 1.345666 6.810282 14.351685 13 C 3.584025 2.421747 1.437812 4.703509 12.133328 14 C 4.255163 3.338895 2.455308 3.765424 11.340037 15 C 4.238833 3.165464 2.849661 4.616956 12.004320 16 C 4.108192 3.689563 3.427783 5.548014 12.853071 17 C 4.707681 4.247415 4.376301 6.592671 13.642746 18 C 5.415633 4.435741 4.862239 6.832547 13.612990 19 C 5.459035 3.961834 4.427997 6.114279 12.849294 20 C 4.904381 3.285440 3.448838 5.019309 12.063580 21 C 5.695825 4.534769 3.753685 2.374247 9.904368 22 C 6.711127 5.799140 4.863011 1.335828 8.877641 23 C 8.500432 7.969999 6.862312 2.299885 7.750568 24 C 8.871256 7.989275 7.030799 1.340654 6.842227 25 C 10.288748 9.284821 8.388580 2.432668 5.374178 26 C 11.309810 10.463002 9.482717 3.708864 4.818763 27 C 12.620546 11.673683 10.743524 4.846349 3.499142 28 C 13.000284 11.836958 11.030980 5.046268 2.586864 29 C 12.128728 10.814378 10.111318 4.202630 3.503086 30 C 10.761158 9.499702 8.763772 2.821339 4.821474 31 C 14.401254 13.182316 12.410041 6.442507 1.158718 32 H 2.145581 2.092183 3.114969 8.855551 16.307117 33 H 2.144345 3.227579 2.127810 6.642719 14.104938 34 H 3.952383 4.091134 3.570740 5.754525 13.085396 35 H 6.226162 5.333013 5.869398 7.741122 14.257563 36 H 6.175033 4.658857 4.145577 2.549081 9.697424 37 H 9.241414 8.880264 7.717134 3.332180 7.687864 38 H 11.177334 10.536510 9.463404 4.063948 5.616822 39 H 13.433195 12.585795 11.605100 5.807129 3.477492 40 H 12.606005 11.144348 10.552067 4.838510 3.483959 41 H 10.139813 8.737311 8.109678 2.454472 5.639452 42 H 4.200672 2.486263 2.045090 4.782472 11.975734 43 H 4.004790 3.236583 2.078591 4.666568 11.941973 11 12 13 14 15 11 C 0.000000 12 C 2.084437 0.000000 13 C 3.453467 2.515639 0.000000 14 C 4.237725 3.203302 1.543477 0.000000 15 C 3.952157 3.586315 2.540896 1.563297 0.000000 16 C 4.043189 3.696031 3.549629 2.561536 1.394291 17 C 4.429579 4.636977 4.679308 3.828358 2.392036 18 C 4.796919 5.408645 5.066556 4.355362 2.792460 19 C 4.665255 5.283160 4.387391 3.831263 2.395130 20 C 4.234390 4.445843 3.129584 2.573405 1.390431 21 C 5.580305 4.613976 2.510585 1.468524 2.417334 22 C 6.775531 5.533681 3.598682 2.560041 3.594720 23 C 8.821788 7.250446 5.670167 4.725813 5.816285 24 C 8.984306 7.651590 5.716975 4.780739 5.730665 25 C 10.335760 9.075543 7.033602 6.144003 6.998177 26 C 11.465520 10.062607 8.149817 7.277710 8.207149 27 C 12.719176 11.380228 9.382346 8.532076 9.396710 28 C 12.955131 11.800450 9.640573 8.811602 9.543924 29 C 11.972256 10.977197 8.722385 7.906699 8.531830 30 C 10.635147 9.606950 7.384522 6.537286 7.205951 31 C 14.322459 13.207095 11.011208 10.203709 10.894795 32 H 1.077018 3.123504 4.436190 5.183914 4.688830 33 H 3.141129 1.076057 2.845640 3.322474 4.000132 34 H 4.243370 3.474786 3.778439 2.786214 2.171969 35 H 5.570902 6.356617 6.137605 5.433727 3.870479 36 H 5.826136 5.203383 2.912030 2.183832 2.662875 37 H 9.667258 7.985399 6.581299 5.669854 6.774184 38 H 11.459787 9.910496 8.188059 7.323571 8.346723 39 H 13.599625 12.175462 10.260497 9.418779 10.327986 40 H 12.341202 11.502243 9.172468 8.397349 8.899925 41 H 9.906444 9.041956 6.746747 5.922043 6.466743 42 H 3.735410 3.332568 1.083584 2.172291 2.846589 43 H 4.123334 2.791412 1.088527 2.146697 3.470712 16 17 18 19 20 16 C 0.000000 17 C 1.383218 0.000000 18 C 2.426819 1.395005 0.000000 19 C 2.766458 2.370252 1.372862 0.000000 20 C 2.396520 2.732306 2.382478 1.360228 0.000000 21 C 3.540177 4.676341 4.974467 4.246739 2.979643 22 C 4.472486 5.646719 6.064591 5.451385 4.267680 23 C 6.403289 7.595968 8.191590 7.743793 6.631640 24 C 6.511710 7.599858 7.964670 7.351899 6.274557 25 C 7.810362 8.809223 9.052511 8.381438 7.380345 26 C 8.930991 9.965754 10.301872 9.698636 8.690057 27 C 10.150496 11.122305 11.366750 10.721609 9.768467 28 C 10.383733 11.254351 11.328019 10.592797 9.719234 29 C 9.443213 10.249900 10.209470 9.405240 8.572138 30 C 8.122276 8.986615 9.015268 8.227535 7.326580 31 C 11.740576 12.563008 12.574759 11.821496 10.999751 32 H 4.681331 4.777192 4.971350 4.923630 4.757699 33 H 4.033241 5.127072 6.056973 5.986682 5.063040 34 H 1.079101 2.123216 3.389755 3.843801 3.391025 35 H 3.388375 2.139210 1.084526 2.167361 3.379733 36 H 3.944284 4.863322 4.851978 3.891948 2.678764 37 H 7.254624 8.451222 9.125325 8.749277 7.655092 38 H 8.975676 10.078637 10.552835 10.035164 8.985257 39 H 11.031272 12.026979 12.331310 11.727443 10.763829 40 H 9.856146 10.565045 10.384208 9.518847 8.775201 41 H 7.454323 8.250894 8.166829 7.307637 6.443745 42 H 4.061334 5.011803 5.103529 4.177753 2.932276 43 H 4.392451 5.618052 6.104441 5.448475 4.159938 21 22 23 24 25 21 C 0.000000 22 C 1.382825 0.000000 23 C 3.793035 2.425033 0.000000 24 C 3.527406 2.222022 1.393115 0.000000 25 C 4.798574 3.597958 2.544307 1.468283 0.000000 26 C 6.015041 4.722030 3.012383 2.501616 1.397126 27 C 7.207961 5.974590 4.393093 3.767488 2.414540 28 C 7.398565 6.315926 5.202678 4.255386 2.787317 29 C 6.453388 5.531618 4.953050 3.747518 2.414461 30 C 5.091458 4.150598 3.779916 2.472142 1.397675 31 C 8.775956 7.728012 6.605693 5.683515 4.215462 32 H 6.484192 7.728417 9.833360 9.944572 11.271559 33 H 4.653198 5.332318 6.744765 7.321315 8.770739 34 H 3.867009 4.577254 6.213304 6.551029 7.915366 35 H 5.998912 7.045089 9.116419 8.856016 9.880039 36 H 1.080504 2.085884 4.455175 3.865676 4.915635 37 H 4.835816 3.483720 1.076972 2.223988 2.929047 38 H 6.196760 4.835500 2.706501 2.735155 2.157721 39 H 8.141762 6.862364 5.047390 4.641311 3.394985 40 H 6.931033 6.170199 5.894853 4.613006 3.395210 41 H 4.456866 3.756222 4.048089 2.657633 2.139977 42 H 2.695352 3.896859 6.108442 5.917584 7.108332 43 H 2.832604 3.576375 5.317491 5.502839 6.822996 26 27 28 29 30 26 C 0.000000 27 C 1.382035 0.000000 28 C 2.404001 1.397495 0.000000 29 C 2.783004 2.421319 1.397700 0.000000 30 C 2.410499 2.783389 2.404165 1.381727 0.000000 31 C 3.708797 2.445703 1.428147 2.448108 3.710288 32 H 12.435380 13.669020 13.850524 12.821037 11.501504 33 H 9.645799 10.994504 11.532412 10.818022 9.445472 34 H 8.921889 10.197385 10.571092 9.743374 8.401937 35 H 11.125243 12.142558 12.049079 10.913968 9.776243 36 H 6.239671 7.306165 7.292231 6.200657 4.906400 37 H 2.878591 4.208541 5.252178 5.286936 4.299237 38 H 1.080668 2.125146 3.377189 3.863581 3.396196 39 H 2.141969 1.080049 2.149792 3.398608 3.863415 40 H 3.863159 3.398522 2.149807 1.080178 2.141855 41 H 3.384334 3.863093 3.387746 2.141899 1.079801 42 H 8.305812 9.452744 9.564154 8.548780 7.265888 43 H 7.825856 9.078100 9.441933 8.634224 7.309174 31 32 33 34 35 31 C 0.000000 32 H 15.201166 0.000000 33 H 12.951879 4.152184 0.000000 34 H 11.955257 4.964250 3.560725 0.000000 35 H 13.251108 5.579640 7.024143 4.254083 0.000000 36 H 8.606782 6.629523 5.416629 4.505783 5.822571 37 H 6.582869 10.696235 7.375464 6.956327 10.033578 38 H 4.568867 12.464624 9.388434 8.837373 11.406374 39 H 2.663615 14.570582 11.724455 11.010637 13.108400 40 H 2.667043 13.135320 11.430806 10.256641 11.029517 41 H 4.586999 10.725044 8.990052 7.847401 8.914872 42 H 10.885322 4.574227 3.829846 4.517605 6.137534 43 H 10.816957 5.148439 2.784122 4.424752 7.181985 36 37 38 39 40 36 H 0.000000 37 H 5.529372 0.000000 38 H 6.592584 2.209891 0.000000 39 H 8.304799 4.652898 2.449317 0.000000 40 H 6.521687 6.307823 4.943704 4.288407 0.000000 41 H 4.095532 4.776706 4.284276 4.943136 2.476075 42 H 2.678932 7.081434 8.471516 10.381578 8.886879 43 H 3.385865 6.143133 7.773448 9.895065 9.165680 41 42 43 41 H 0.000000 42 H 6.528433 0.000000 43 H 6.793426 1.780319 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3366380 0.0584630 0.0557306 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.4821708943 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.4469249144 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-47478.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2668. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2014 743. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2668. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2359 1506. Error on total polarization charges = 0.00602 SCF Done: E(RPW6B95D3) = -1756.79213802 A.U. after 4 cycles NFock= 4 Conv=0.79D-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 -0.000000548 -0.000000127 -0.000000270 2 9 -0.000000951 0.000001177 0.000000444 3 9 0.000000385 -0.000000198 -0.000000067 4 8 -0.000000826 -0.000000095 -0.000000217 5 1 -0.000000928 0.000000223 -0.000000065 6 7 -0.000001360 -0.000000479 -0.000000506 7 7 -0.000000533 -0.000000546 -0.000000438 8 7 -0.000000684 -0.000000583 -0.000000427 9 7 0.000000363 0.000000067 -0.000000034 10 7 0.000002007 0.000000147 0.000000540 11 6 -0.000000912 -0.000000441 -0.000000447 12 6 -0.000001174 -0.000000547 -0.000000567 13 6 -0.000000404 -0.000000592 -0.000000428 14 6 -0.000000290 -0.000000129 -0.000000202 15 6 -0.000000424 0.000000336 -0.000000049 16 6 -0.000000707 0.000000561 0.000000139 17 6 -0.000000602 0.000000840 0.000000283 18 6 -0.000000071 0.000001014 0.000000535 19 6 0.000000147 0.000000021 0.000000274 20 6 0.000000064 0.000000385 0.000000095 21 6 0.000000030 -0.000000102 -0.000000196 22 6 -0.000000057 -0.000000075 -0.000000012 23 6 -0.000000259 -0.000000084 -0.000000003 24 6 0.000000216 -0.000000114 0.000000148 25 6 0.000000608 0.000000018 0.000000143 26 6 0.000000502 -0.000000013 0.000000187 27 6 0.000000864 0.000000118 0.000000232 28 6 0.000001326 0.000000103 0.000000378 29 6 0.000001427 0.000000024 0.000000436 30 6 0.000001062 0.000000100 0.000000306 31 6 0.000001787 0.000000019 0.000000220 32 1 -0.000000916 -0.000000455 -0.000000421 33 1 -0.000001392 -0.000000543 -0.000000582 34 1 -0.000001033 0.000000529 0.000000057 35 1 -0.000000100 0.000001064 0.000000605 36 1 0.000000370 -0.000000097 0.000000014 37 1 -0.000000447 -0.000000093 -0.000000060 38 1 0.000000165 -0.000000083 0.000000005 39 1 0.000000807 0.000000018 0.000000161 40 1 0.000001813 0.000000092 0.000000433 41 1 0.000001163 0.000000070 0.000000247 42 1 -0.000000019 -0.000000697 -0.000000366 43 1 -0.000000471 -0.000000834 -0.000000524 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002007 RMS 0.000000597 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000339 RMS 0.000000050 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= 2.73D-12 DEPred=-4.37D-12 R=-6.25D-01 Trust test=-6.25D-01 RLast= 1.12D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 0 0 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 0 Eigenvalues --- 0.00081 0.00370 0.00556 0.00673 0.01095 Eigenvalues --- 0.01190 0.01447 0.01527 0.01624 0.01841 Eigenvalues --- 0.01852 0.01886 0.01973 0.02091 0.02121 Eigenvalues --- 0.02123 0.02157 0.02183 0.02188 0.02212 Eigenvalues --- 0.02228 0.02233 0.02254 0.02260 0.02299 Eigenvalues --- 0.02310 0.02375 0.02431 0.02509 0.02523 Eigenvalues --- 0.02592 0.03433 0.04338 0.05320 0.05465 Eigenvalues --- 0.05607 0.06216 0.06387 0.07189 0.07482 Eigenvalues --- 0.08108 0.08140 0.09298 0.12779 0.13358 Eigenvalues --- 0.15418 0.15732 0.15840 0.15911 0.15986 Eigenvalues --- 0.16001 0.16007 0.16010 0.16045 0.16125 Eigenvalues --- 0.16279 0.16637 0.19910 0.21485 0.22052 Eigenvalues --- 0.22846 0.23071 0.23335 0.23486 0.23675 Eigenvalues --- 0.23941 0.24310 0.24798 0.24910 0.24935 Eigenvalues --- 0.25190 0.25850 0.25923 0.26299 0.26710 Eigenvalues --- 0.27610 0.31393 0.32956 0.34287 0.34756 Eigenvalues --- 0.34936 0.35424 0.35501 0.35810 0.35858 Eigenvalues --- 0.35884 0.35950 0.35997 0.36094 0.36288 Eigenvalues --- 0.36455 0.36556 0.37147 0.38499 0.39912 Eigenvalues --- 0.40503 0.41200 0.41812 0.42372 0.43017 Eigenvalues --- 0.43892 0.44844 0.45084 0.46167 0.46324 Eigenvalues --- 0.46803 0.47259 0.47504 0.47881 0.49487 Eigenvalues --- 0.49966 0.51412 0.52334 0.52771 0.53720 Eigenvalues --- 0.53837 0.54442 0.54679 0.56448 0.57062 Eigenvalues --- 0.61007 0.67640 1.28697 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 103 102 101 100 99 98 97 96 95 94 RFO step: Lambda=-1.71548906D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.09333379D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001080 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34424 0.00000 0.00000 0.00000 0.00000 3.34424 R2 3.19374 0.00000 0.00000 0.00000 0.00000 3.19374 R3 2.53761 -0.00000 0.00000 -0.00000 -0.00000 2.53761 R4 2.57882 -0.00000 0.00000 -0.00000 -0.00000 2.57882 R5 1.82276 0.00000 0.00000 0.00000 0.00000 1.82276 R6 2.66387 0.00000 0.00000 -0.00000 -0.00000 2.66387 R7 2.56532 0.00000 0.00000 0.00000 0.00000 2.56532 R8 2.48643 -0.00000 0.00000 -0.00000 -0.00000 2.48643 R9 2.55376 0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48837 -0.00000 0.00000 -0.00000 -0.00000 2.48837 R11 2.54294 0.00000 0.00000 0.00000 0.00000 2.54294 R12 2.71707 -0.00000 0.00000 0.00000 0.00000 2.71707 R13 2.52435 0.00000 0.00000 -0.00000 -0.00000 2.52435 R14 2.53347 0.00000 0.00000 0.00000 0.00000 2.53347 R15 2.18966 0.00000 0.00000 0.00000 0.00000 2.18966 R16 2.03527 -0.00000 0.00000 -0.00000 -0.00000 2.03527 R17 2.03345 0.00000 0.00000 0.00000 0.00000 2.03345 R18 2.91675 -0.00000 0.00000 -0.00000 -0.00000 2.91675 R19 2.04768 0.00000 0.00000 -0.00000 -0.00000 2.04768 R20 2.05702 0.00000 0.00000 0.00000 0.00000 2.05702 R21 2.95420 0.00000 0.00000 0.00000 0.00000 2.95420 R22 2.77511 0.00000 0.00000 -0.00000 -0.00000 2.77511 R23 2.63483 -0.00000 0.00000 0.00000 0.00000 2.63483 R24 2.62753 -0.00000 0.00000 -0.00000 -0.00000 2.62753 R25 2.61390 -0.00000 0.00000 -0.00000 -0.00000 2.61390 R26 2.03921 0.00000 0.00000 0.00000 0.00000 2.03921 R27 2.63618 -0.00000 0.00000 0.00000 0.00000 2.63618 R28 2.59433 -0.00000 0.00000 -0.00000 -0.00000 2.59433 R29 2.04946 -0.00000 0.00000 -0.00000 -0.00000 2.04946 R30 2.57046 -0.00000 0.00000 -0.00000 -0.00000 2.57046 R31 2.61316 0.00000 0.00000 0.00000 0.00000 2.61316 R32 2.04186 0.00000 0.00000 0.00000 0.00000 2.04186 R33 2.63261 0.00000 0.00000 -0.00000 -0.00000 2.63261 R34 2.03518 0.00000 0.00000 0.00000 0.00000 2.03518 R35 2.77465 0.00000 0.00000 0.00000 0.00000 2.77465 R36 2.64018 0.00000 0.00000 0.00000 0.00000 2.64018 R37 2.64122 0.00000 0.00000 0.00000 0.00000 2.64122 R38 2.61167 -0.00000 0.00000 -0.00000 -0.00000 2.61167 R39 2.04217 0.00000 0.00000 0.00000 0.00000 2.04217 R40 2.64088 -0.00000 0.00000 -0.00000 -0.00000 2.64088 R41 2.04100 -0.00000 0.00000 -0.00000 -0.00000 2.04100 R42 2.64127 -0.00000 0.00000 -0.00000 -0.00000 2.64127 R43 2.69881 -0.00000 0.00000 -0.00000 -0.00000 2.69881 R44 2.61109 -0.00000 0.00000 -0.00000 -0.00000 2.61109 R45 2.04124 -0.00000 0.00000 -0.00000 -0.00000 2.04124 R46 2.04053 0.00000 0.00000 0.00000 0.00000 2.04053 A1 1.55286 0.00000 0.00000 0.00000 0.00000 1.55286 A2 1.89948 -0.00000 0.00000 0.00000 0.00000 1.89948 A3 1.78828 0.00000 0.00000 0.00000 0.00000 1.78828 A4 1.78391 0.00000 0.00000 0.00000 0.00000 1.78391 A5 1.91521 -0.00000 0.00000 -0.00000 -0.00000 1.91521 A6 2.10281 -0.00000 0.00000 0.00000 0.00000 2.10281 A7 2.25650 0.00000 0.00000 -0.00000 -0.00000 2.25650 A8 1.95894 0.00000 0.00000 0.00000 0.00000 1.95894 A9 2.01197 -0.00000 0.00000 -0.00000 -0.00000 2.01197 A10 2.15007 0.00000 0.00000 -0.00000 -0.00000 2.15007 A11 2.12112 0.00000 0.00000 0.00000 0.00000 2.12112 A12 1.92524 -0.00000 0.00000 -0.00000 -0.00000 1.92524 A13 2.21875 0.00000 0.00000 0.00000 0.00000 2.21875 A14 2.13919 0.00000 0.00000 -0.00000 -0.00000 2.13919 A15 1.93450 -0.00000 0.00000 -0.00000 -0.00000 1.93450 A16 1.87756 0.00000 0.00000 0.00000 0.00000 1.87756 A17 1.91910 0.00000 0.00000 -0.00000 -0.00000 1.91910 A18 1.92570 0.00000 0.00000 0.00000 0.00000 1.92570 A19 1.88581 0.00000 0.00000 0.00000 0.00000 1.88581 A20 1.92151 -0.00000 0.00000 -0.00000 -0.00000 1.92151 A21 1.83263 -0.00000 0.00000 0.00000 0.00000 1.83263 A22 1.94308 0.00000 0.00000 -0.00000 -0.00000 1.94308 A23 1.95931 -0.00000 0.00000 0.00000 0.00000 1.95931 A24 1.91532 0.00000 0.00000 0.00000 0.00000 1.91532 A25 1.97051 0.00000 0.00000 0.00000 0.00000 1.97051 A26 1.84495 -0.00000 0.00000 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2.09162 A64 2.09527 0.00000 0.00000 0.00000 0.00000 2.09527 A65 2.09238 -0.00000 0.00000 -0.00000 -0.00000 2.09238 A66 2.09554 -0.00000 0.00000 -0.00000 -0.00000 2.09554 A67 2.09022 0.00000 0.00000 0.00000 0.00000 2.09022 A68 2.09117 0.00000 0.00000 0.00000 0.00000 2.09117 A69 2.10179 -0.00000 0.00000 -0.00000 -0.00000 2.10179 A70 2.10512 -0.00000 0.00000 -0.00000 -0.00000 2.10512 A71 2.07568 0.00000 0.00000 -0.00000 -0.00000 2.07568 A72 2.10239 0.00000 0.00000 0.00000 0.00000 2.10239 A73 3.14039 0.00000 0.00000 0.00000 0.00000 3.14039 A74 3.14133 -0.00000 0.00000 -0.00000 -0.00000 3.14133 D1 -0.00331 -0.00000 0.00000 0.00000 0.00000 -0.00331 D2 3.08612 0.00000 0.00000 0.00000 0.00000 3.08612 D3 -0.00231 0.00000 0.00000 -0.00000 -0.00000 -0.00231 D4 3.13036 -0.00000 0.00000 -0.00000 -0.00000 3.13036 D5 -2.86311 0.00000 0.00000 -0.00000 -0.00000 -2.86311 D6 -0.79163 0.00000 0.00000 0.00000 0.00000 -0.79163 D7 1.27286 -0.00000 0.00000 -0.00000 -0.00000 1.27285 D8 0.00408 -0.00000 0.00000 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D82 -3.04879 0.00000 0.00000 0.00001 0.00001 -3.04877 D83 -3.13844 0.00000 0.00000 0.00000 0.00000 -3.13844 D84 0.01037 0.00000 0.00000 0.00000 0.00000 0.01037 D85 0.00330 0.00000 0.00000 0.00000 0.00000 0.00331 D86 -3.13107 -0.00000 0.00000 0.00000 0.00000 -3.13107 D87 3.13867 -0.00000 0.00000 -0.00000 -0.00000 3.13867 D88 -0.00176 -0.00000 0.00000 -0.00000 -0.00000 -0.00176 D89 -0.00307 -0.00000 0.00000 -0.00000 -0.00000 -0.00307 D90 3.13969 0.00000 0.00000 -0.00000 -0.00000 3.13969 D91 -0.00119 0.00000 0.00000 -0.00000 -0.00000 -0.00119 D92 -3.14033 -0.00000 0.00000 0.00000 0.00000 -3.14033 D93 3.13331 0.00000 0.00000 -0.00000 -0.00000 3.13331 D94 -0.00583 0.00000 0.00000 -0.00000 -0.00000 -0.00583 D95 -0.00119 -0.00000 0.00000 -0.00000 -0.00000 -0.00119 D96 3.14154 -0.00000 0.00000 -0.00000 -0.00000 3.14154 D97 3.13796 0.00000 0.00000 -0.00000 -0.00000 3.13796 D98 -0.00250 -0.00000 0.00000 -0.00000 -0.00000 -0.00250 D99 0.00142 0.00000 0.00000 0.00000 0.00000 0.00142 D100 -3.14100 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000046 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-2.005910D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230422 5.330082 7.763597 2 9 0 -0.203591 7.355438 1.467831 3 9 0 3.054948 10.102377 4.835539 4 8 0 2.795748 5.892480 5.092401 5 1 0 1.848587 5.713661 5.056491 6 7 0 4.825369 6.250010 1.486277 7 7 0 4.794780 8.246443 2.542999 8 7 0 4.713264 7.233238 3.433525 9 7 0 1.924313 7.702738 8.770838 10 7 0 -0.168187 9.200037 15.905336 11 6 0 4.864252 7.603937 1.395703 12 6 0 4.719666 6.055150 2.783231 13 6 0 4.478092 7.503264 4.826035 14 6 0 2.992699 7.285278 5.184378 15 6 0 2.086299 8.055940 4.170269 16 6 0 1.291246 7.347096 3.270558 17 6 0 0.557310 8.048038 2.330713 18 6 0 0.529600 9.442649 2.312432 19 6 0 1.357723 10.111258 3.179567 20 6 0 2.141008 9.441473 4.067301 21 6 0 2.641622 7.810409 6.510103 22 6 0 2.259323 7.094468 7.629693 23 6 0 1.765546 5.490817 9.380486 24 6 0 1.654982 6.829082 9.751419 25 6 0 1.266452 7.316554 11.080807 26 6 0 1.070471 6.442319 12.152845 27 6 0 0.701245 6.922708 13.394987 28 6 0 0.523246 8.296112 13.582256 29 6 0 0.719697 9.179046 12.516704 30 6 0 1.088494 8.688657 11.278690 31 6 0 0.141656 8.795879 14.864529 32 1 0 4.952234 8.129954 0.460004 33 1 0 4.647780 5.110992 3.294401 34 1 0 1.281006 6.268625 3.235144 35 1 0 -0.185324 9.941270 1.667097 36 1 0 2.660977 8.883474 6.635187 37 1 0 1.585620 4.618594 9.986063 38 1 0 1.211432 5.378269 12.027266 39 1 0 0.551823 6.243779 14.221568 40 1 0 0.581602 10.239931 12.665830 41 1 0 1.242830 9.360574 10.447619 42 1 0 4.763433 8.531815 5.012632 43 1 0 5.075306 6.832088 5.440649 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.047208 0.000000 3 F 5.659343 5.431869 0.000000 4 O 2.787682 4.926843 4.225684 0.000000 5 H 2.760679 4.448072 4.556858 0.964561 0.000000 6 N 6.854543 5.149052 5.403025 4.153471 4.679245 7 N 6.506591 5.189757 3.424507 4.004587 4.627383 8 N 5.341912 5.296635 3.598279 2.868165 3.626225 9 N 2.595714 7.614624 4.745860 4.191340 4.214087 10 N 9.328333 14.554908 11.564741 11.689500 11.572365 11 C 7.256552 5.074444 4.620417 4.568738 5.105756 12 C 5.614811 5.259228 4.833560 3.010015 3.677965 13 C 4.289989 5.763466 2.963245 2.344325 3.189057 14 C 3.325090 4.902439 2.839298 1.409658 1.948160 15 C 4.512547 3.610743 2.359825 2.456462 2.515585 16 C 5.013761 2.341886 3.626484 2.774625 2.483606 17 C 6.301017 1.342844 4.090558 4.157398 3.813998 18 C 7.037129 2.367988 3.630247 5.046519 4.814035 19 C 6.680911 3.600317 2.371265 4.850251 4.806521 20 C 5.529388 4.075037 1.364650 3.751649 3.867892 21 C 2.809333 5.807472 2.868470 2.389997 2.671749 22 C 1.769695 6.640978 4.181846 2.858387 2.949016 23 C 1.690052 8.364474 6.601939 4.428355 4.330530 24 C 2.555302 8.505831 6.069617 4.887231 4.829492 25 C 3.984870 9.724805 7.068444 6.342534 6.261032 26 C 4.674190 10.799376 8.418856 7.288949 7.175976 27 C 6.048752 11.969254 9.429442 8.624457 8.503452 28 C 6.750450 12.172610 9.283165 9.111495 9.006344 29 C 6.299908 11.236352 8.081227 8.380441 8.302895 30 C 4.993987 9.984984 6.883294 7.000250 6.938595 31 C 8.173000 13.478337 10.524963 10.534155 10.421673 32 H 8.281908 5.310190 5.160955 5.578156 6.049693 33 H 5.085797 5.648867 5.461333 2.696952 3.362091 34 H 4.721137 2.551192 4.517277 2.425970 1.986817 35 H 8.016619 2.593563 4.534792 6.083765 5.787699 36 H 3.753036 6.102640 2.208998 3.368145 3.633177 37 H 2.421021 9.124246 7.665422 5.199531 5.056580 38 H 4.384009 10.835734 8.799812 7.132098 7.007863 39 H 6.734830 12.824361 10.452366 9.407460 9.271529 40 H 7.131417 11.590168 8.212783 9.008862 8.943959 41 H 4.942082 9.313930 5.943861 6.566399 6.536908 42 H 4.922910 6.214563 2.327434 3.293059 4.054656 43 H 3.968057 6.627513 3.891375 2.490086 3.436593 6 7 8 9 10 6 N 0.000000 7 N 2.259058 0.000000 8 N 2.184281 1.351394 0.000000 9 N 7.974420 6.879039 6.040330 0.000000 10 N 15.541800 14.286092 13.536725 7.584295 0.000000 11 C 1.357510 1.316787 2.076760 7.940127 15.440286 12 C 1.315764 2.205701 1.345666 6.810285 14.351692 13 C 3.584025 2.421748 1.437812 4.703514 12.133336 14 C 4.255163 3.338894 2.455308 3.765424 11.340038 15 C 4.238832 3.165464 2.849662 4.616950 12.004311 16 C 4.108196 3.689568 3.427787 5.548003 12.853053 17 C 4.707686 4.247421 4.376305 6.592658 13.642721 18 C 5.415635 4.435744 4.862241 6.832534 13.612965 19 C 5.459032 3.961832 4.427996 6.114271 12.849277 20 C 4.904377 3.285437 3.448836 5.019305 12.063572 21 C 5.695825 4.534768 3.753685 2.374247 9.904368 22 C 6.711130 5.799141 4.863014 1.335828 8.877641 23 C 8.500437 7.970004 6.862319 2.299885 7.750568 24 C 8.871260 7.989278 7.030805 1.340654 6.842227 25 C 10.288752 9.284824 8.388586 2.432668 5.374177 26 C 11.309815 10.463005 9.482722 3.708864 4.818763 27 C 12.620551 11.673686 10.743531 4.846349 3.499141 28 C 13.000288 11.836961 11.030987 5.046268 2.586864 29 C 12.128731 10.814381 10.111324 4.202630 3.503085 30 C 10.761162 9.499706 8.763778 2.821339 4.821474 31 C 14.401258 13.182319 12.410048 6.442507 1.158718 32 H 2.145581 2.092183 3.114969 8.855551 16.307117 33 H 2.144345 3.227579 2.127810 6.642724 14.104947 34 H 3.952391 4.091141 3.570746 5.754514 13.085378 35 H 6.226166 5.333018 5.869401 7.741106 14.257530 36 H 6.175031 4.658854 4.145576 2.549082 9.697425 37 H 9.241421 8.880270 7.717141 3.332180 7.687864 38 H 11.177340 10.536513 9.463409 4.063948 5.616822 39 H 13.433201 12.585798 11.605106 5.807129 3.477492 40 H 12.606008 11.144351 10.552074 4.838510 3.483958 41 H 10.139815 8.737314 8.109684 2.454472 5.639452 42 H 4.200672 2.486263 2.045090 4.782477 11.975743 43 H 4.004790 3.236583 2.078591 4.666578 11.941988 11 12 13 14 15 11 C 0.000000 12 C 2.084437 0.000000 13 C 3.453467 2.515639 0.000000 14 C 4.237725 3.203301 1.543476 0.000000 15 C 3.952157 3.586315 2.540896 1.563297 0.000000 16 C 4.043194 3.696035 3.549632 2.561537 1.394291 17 C 4.429585 4.636981 4.679311 3.828358 2.392036 18 C 4.796922 5.408646 5.066557 4.355362 2.792459 19 C 4.665252 5.283158 4.387390 3.831263 2.395129 20 C 4.234386 4.445840 3.129584 2.573405 1.390431 21 C 5.580304 4.613976 2.510586 1.468524 2.417332 22 C 6.775532 5.533684 3.598686 2.560042 3.594716 23 C 8.821792 7.250454 5.670174 4.725814 5.816280 24 C 8.984309 7.651595 5.716981 4.780739 5.730659 25 C 10.335763 9.075549 7.033609 6.144004 6.998170 26 C 11.465523 10.062614 8.149823 7.277711 8.207143 27 C 12.719179 11.380235 9.382353 8.532076 9.396703 28 C 12.955134 11.800457 9.640581 8.811602 9.543915 29 C 11.972258 10.977203 8.722394 7.906700 8.531820 30 C 10.635149 9.606956 7.384530 6.537286 7.205942 31 C 14.322461 13.207102 11.011216 10.203709 10.894785 32 H 1.077018 3.123504 4.436190 5.183914 4.688830 33 H 3.141129 1.076057 2.845640 3.322473 4.000132 34 H 4.243378 3.474793 3.778443 2.786214 2.171969 35 H 5.570907 6.356620 6.137606 5.433727 3.870479 36 H 5.826133 5.203382 2.912030 2.183831 2.662873 37 H 9.667264 7.985408 6.581307 5.669855 6.774179 38 H 11.459791 9.910502 8.188064 7.323572 8.346719 39 H 13.599628 12.175470 10.260503 9.418779 10.327980 40 H 12.341203 11.502249 9.172478 8.397350 8.899915 41 H 9.906445 9.041961 6.746756 5.922044 6.466733 42 H 3.735410 3.332568 1.083584 2.172291 2.846591 43 H 4.123334 2.791412 1.088527 2.146697 3.470712 16 17 18 19 20 16 C 0.000000 17 C 1.383217 0.000000 18 C 2.426819 1.395005 0.000000 19 C 2.766458 2.370251 1.372861 0.000000 20 C 2.396520 2.732306 2.382478 1.360228 0.000000 21 C 3.540173 4.676336 4.974463 4.246736 2.979642 22 C 4.472478 5.646710 6.064582 5.451379 4.267678 23 C 6.403278 7.595954 8.191577 7.743785 6.631636 24 C 6.511698 7.599843 7.964656 7.351890 6.274553 25 C 7.810348 8.809205 9.052493 8.381426 7.380339 26 C 8.930979 9.965738 10.301856 9.698626 8.690052 27 C 10.150482 11.122287 11.366732 10.721597 9.768461 28 C 10.383717 11.254329 11.327996 10.592782 9.719227 29 C 9.443195 10.249876 10.209446 9.405223 8.572130 30 C 8.122259 8.986593 9.015245 8.227519 7.326572 31 C 11.740558 12.562984 12.574734 11.821480 10.999743 32 H 4.681337 4.777198 4.971353 4.923627 4.757695 33 H 4.033244 5.127074 6.056973 5.986679 5.063038 34 H 1.079101 2.123215 3.389754 3.843801 3.391026 35 H 3.388375 2.139210 1.084526 2.167361 3.379733 36 H 3.944281 4.863319 4.851975 3.891945 2.678763 37 H 7.254612 8.451207 9.125311 8.749268 7.655088 38 H 8.975666 10.078625 10.552823 10.035156 8.985254 39 H 11.031260 12.026962 12.331293 11.727432 10.763824 40 H 9.856126 10.565019 10.384181 9.518829 8.775192 41 H 7.454304 8.250870 8.166805 7.307620 6.443736 42 H 4.061337 5.011806 5.103532 4.177754 2.932276 43 H 4.392453 5.618054 6.104442 5.448475 4.159938 21 22 23 24 25 21 C 0.000000 22 C 1.382826 0.000000 23 C 3.793036 2.425034 0.000000 24 C 3.527406 2.222022 1.393115 0.000000 25 C 4.798575 3.597958 2.544307 1.468283 0.000000 26 C 6.015042 4.722030 3.012384 2.501616 1.397126 27 C 7.207962 5.974590 4.393093 3.767488 2.414540 28 C 7.398566 6.315926 5.202678 4.255386 2.787317 29 C 6.453389 5.531618 4.953049 3.747518 2.414461 30 C 5.091459 4.150598 3.779916 2.472142 1.397675 31 C 8.775957 7.728012 6.605693 5.683514 4.215462 32 H 6.484191 7.728418 9.833363 9.944573 11.271560 33 H 4.653199 5.332322 6.744774 7.321322 8.770747 34 H 3.867005 4.577246 6.213292 6.551016 7.915352 35 H 5.998907 7.045079 9.116403 8.855998 9.880016 36 H 1.080505 2.085884 4.455176 3.865677 4.915636 37 H 4.835817 3.483720 1.076972 2.223988 2.929047 38 H 6.196760 4.835500 2.706501 2.735155 2.157721 39 H 8.141762 6.862365 5.047390 4.641311 3.394985 40 H 6.931034 6.170199 5.894853 4.613006 3.395210 41 H 4.456867 3.756222 4.048089 2.657633 2.139977 42 H 2.695353 3.896863 6.108449 5.917590 7.108339 43 H 2.832607 3.576383 5.317503 5.502851 6.823009 26 27 28 29 30 26 C 0.000000 27 C 1.382035 0.000000 28 C 2.404001 1.397495 0.000000 29 C 2.783004 2.421319 1.397700 0.000000 30 C 2.410499 2.783389 2.404165 1.381727 0.000000 31 C 3.708796 2.445702 1.428146 2.448107 3.710288 32 H 12.435382 13.669021 13.850524 12.821037 11.501505 33 H 9.645808 10.994513 11.532421 10.818031 9.445480 34 H 8.921877 10.197371 10.571075 9.743356 8.401920 35 H 11.125223 12.142534 12.049050 10.913937 9.776214 36 H 6.239671 7.306166 7.292232 6.200659 4.906402 37 H 2.878592 4.208542 5.252178 5.286936 4.299236 38 H 1.080668 2.125146 3.377189 3.863582 3.396197 39 H 2.141969 1.080049 2.149792 3.398608 3.863415 40 H 3.863159 3.398522 2.149807 1.080178 2.141855 41 H 3.384334 3.863093 3.387746 2.141899 1.079801 42 H 8.305818 9.452750 9.564162 8.548790 7.265898 43 H 7.825867 9.078112 9.441948 8.634240 7.309189 31 32 33 34 35 31 C 0.000000 32 H 15.201166 0.000000 33 H 12.951888 4.152184 0.000000 34 H 11.955239 4.964259 3.560730 0.000000 35 H 13.251077 5.579646 7.024145 4.254082 0.000000 36 H 8.606783 6.629520 5.416629 4.505780 5.822566 37 H 6.582869 10.696240 7.375475 6.956314 10.033560 38 H 4.568866 12.464626 9.388443 8.837363 11.406358 39 H 2.663615 14.570584 11.724464 11.010624 13.108377 40 H 2.667043 13.135319 11.430814 10.256621 11.029483 41 H 4.586999 10.725043 8.990059 7.847382 8.914841 42 H 10.885331 4.574227 3.829846 4.517609 6.137537 43 H 10.816972 5.148439 2.784121 4.424755 7.181987 36 37 38 39 40 36 H 0.000000 37 H 5.529373 0.000000 38 H 6.592584 2.209893 0.000000 39 H 8.304800 4.652898 2.449317 0.000000 40 H 6.521689 6.307822 4.943704 4.288407 0.000000 41 H 4.095534 4.776705 4.284276 4.943136 2.476075 42 H 2.678931 7.081441 8.471520 10.381583 8.886890 43 H 3.385866 6.143147 7.773457 9.895077 9.165697 41 42 43 41 H 0.000000 42 H 6.528444 0.000000 43 H 6.793443 1.780319 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3366374 0.0584631 0.0557307 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.4823583744 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.4471123958 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-47478.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= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1268. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 1691 217. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2389. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2848 1717. Error on total polarization charges = 0.00602 SCF Done: E(RPW6B95D3) = -1756.79213802 A.U. after 4 cycles NFock= 4 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 -0.000000555 -0.000000065 -0.000000192 2 9 -0.000001007 0.000001097 0.000000352 3 9 0.000000472 -0.000000115 0.000000062 4 8 -0.000000877 -0.000000078 -0.000000225 5 1 -0.000000858 0.000000232 -0.000000078 6 7 -0.000001322 -0.000000497 -0.000000551 7 7 -0.000000537 -0.000000543 -0.000000384 8 7 -0.000000689 -0.000000552 -0.000000498 9 7 0.000000348 -0.000000033 0.000000066 10 7 0.000002034 0.000000128 0.000000505 11 6 -0.000000921 -0.000000482 -0.000000432 12 6 -0.000001191 -0.000000531 -0.000000510 13 6 -0.000000367 -0.000000600 -0.000000369 14 6 -0.000000458 -0.000000114 -0.000000201 15 6 -0.000000329 0.000000182 0.000000006 16 6 -0.000000653 0.000000547 0.000000168 17 6 -0.000000582 0.000000876 0.000000360 18 6 -0.000000192 0.000000824 0.000000376 19 6 0.000000172 0.000000462 0.000000317 20 6 0.000000067 0.000000154 0.000000108 21 6 0.000000010 -0.000000121 -0.000000010 22 6 -0.000000041 -0.000000086 -0.000000110 23 6 -0.000000260 -0.000000078 -0.000000061 24 6 0.000000228 0.000000022 0.000000021 25 6 0.000000612 0.000000001 0.000000136 26 6 0.000000514 -0.000000026 0.000000106 27 6 0.000000878 -0.000000000 0.000000200 28 6 0.000001350 0.000000068 0.000000328 29 6 0.000001454 0.000000093 0.000000339 30 6 0.000001092 0.000000059 0.000000237 31 6 0.000001703 0.000000119 0.000000455 32 1 -0.000000908 -0.000000450 -0.000000431 33 1 -0.000001391 -0.000000532 -0.000000596 34 1 -0.000001036 0.000000550 0.000000053 35 1 -0.000000130 0.000001096 0.000000546 36 1 0.000000366 -0.000000160 0.000000013 37 1 -0.000000413 -0.000000039 -0.000000089 38 1 0.000000159 -0.000000045 0.000000003 39 1 0.000000802 0.000000012 0.000000182 40 1 0.000001816 0.000000115 0.000000446 41 1 0.000001163 0.000000046 0.000000275 42 1 -0.000000022 -0.000000717 -0.000000380 43 1 -0.000000501 -0.000000819 -0.000000545 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002034 RMS 0.000000593 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 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= -1.64D-11 DEPred=-2.01D-12 R= 8.16D+00 Trust test= 8.16D+00 RLast= 2.69D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 0 0 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 Eigenvalues --- 0.00082 0.00353 0.00552 0.00667 0.01103 Eigenvalues --- 0.01197 0.01458 0.01524 0.01618 0.01842 Eigenvalues --- 0.01855 0.01886 0.01985 0.02092 0.02122 Eigenvalues --- 0.02123 0.02150 0.02182 0.02188 0.02213 Eigenvalues --- 0.02228 0.02234 0.02254 0.02259 0.02293 Eigenvalues --- 0.02310 0.02375 0.02429 0.02509 0.02522 Eigenvalues --- 0.02591 0.03432 0.04348 0.05338 0.05460 Eigenvalues --- 0.05619 0.06228 0.06389 0.07231 0.07493 Eigenvalues --- 0.08100 0.08137 0.09305 0.12800 0.13360 Eigenvalues --- 0.15411 0.15748 0.15840 0.15912 0.15987 Eigenvalues --- 0.16002 0.16006 0.16010 0.16043 0.16127 Eigenvalues --- 0.16270 0.16625 0.19915 0.21691 0.22051 Eigenvalues --- 0.22842 0.23067 0.23340 0.23448 0.23659 Eigenvalues --- 0.23937 0.24339 0.24798 0.24916 0.24935 Eigenvalues --- 0.25197 0.25832 0.25899 0.26316 0.26645 Eigenvalues --- 0.27614 0.31404 0.32952 0.34217 0.34720 Eigenvalues --- 0.34932 0.35423 0.35501 0.35805 0.35861 Eigenvalues --- 0.35884 0.35952 0.35995 0.36092 0.36288 Eigenvalues --- 0.36455 0.36549 0.37130 0.38497 0.39838 Eigenvalues --- 0.40630 0.41217 0.41834 0.42405 0.43017 Eigenvalues --- 0.43831 0.44794 0.45070 0.46144 0.46283 Eigenvalues --- 0.46777 0.47257 0.47489 0.47732 0.49431 Eigenvalues --- 0.49998 0.51481 0.52341 0.52783 0.53663 Eigenvalues --- 0.53790 0.54477 0.54710 0.56351 0.57062 Eigenvalues --- 0.60976 0.67433 1.28713 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 104 103 102 101 100 99 98 97 96 95 RFO step: Lambda=-8.93566141D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.20284637D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002492 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34424 -0.00000 0.00000 -0.00000 -0.00000 3.34424 R2 3.19374 0.00000 0.00000 -0.00000 -0.00000 3.19374 R3 2.53761 0.00000 0.00000 0.00000 0.00000 2.53761 R4 2.57882 0.00000 0.00000 0.00000 0.00000 2.57882 R5 1.82276 -0.00000 0.00000 -0.00000 -0.00000 1.82276 R6 2.66387 -0.00000 0.00000 0.00000 0.00000 2.66387 R7 2.56532 0.00000 0.00000 0.00000 0.00000 2.56532 R8 2.48643 -0.00000 0.00000 0.00000 0.00000 2.48643 R9 2.55376 -0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48837 -0.00000 0.00000 -0.00000 -0.00000 2.48837 R11 2.54294 -0.00000 0.00000 0.00000 0.00000 2.54294 R12 2.71707 0.00000 0.00000 -0.00000 -0.00000 2.71707 R13 2.52435 0.00000 0.00000 0.00000 0.00000 2.52435 R14 2.53347 -0.00000 0.00000 -0.00000 -0.00000 2.53347 R15 2.18966 -0.00000 0.00000 0.00000 0.00000 2.18966 R16 2.03527 -0.00000 0.00000 -0.00000 -0.00000 2.03527 R17 2.03345 -0.00000 0.00000 -0.00000 -0.00000 2.03345 R18 2.91675 -0.00000 0.00000 0.00000 0.00000 2.91675 R19 2.04768 -0.00000 0.00000 -0.00000 -0.00000 2.04768 R20 2.05702 -0.00000 0.00000 -0.00000 -0.00000 2.05702 R21 2.95420 -0.00000 0.00000 -0.00000 -0.00000 2.95420 R22 2.77511 0.00000 0.00000 0.00000 0.00000 2.77511 R23 2.63483 -0.00000 0.00000 -0.00000 -0.00000 2.63483 R24 2.62753 -0.00000 0.00000 -0.00000 -0.00000 2.62753 R25 2.61390 -0.00000 0.00000 0.00000 0.00000 2.61390 R26 2.03921 -0.00000 0.00000 -0.00000 -0.00000 2.03921 R27 2.63618 -0.00000 0.00000 -0.00000 -0.00000 2.63618 R28 2.59433 -0.00000 0.00000 0.00000 0.00000 2.59433 R29 2.04946 -0.00000 0.00000 -0.00000 -0.00000 2.04946 R30 2.57046 -0.00000 0.00000 0.00000 0.00000 2.57046 R31 2.61316 -0.00000 0.00000 -0.00000 -0.00000 2.61316 R32 2.04186 -0.00000 0.00000 -0.00000 -0.00000 2.04186 R33 2.63261 0.00000 0.00000 0.00000 0.00000 2.63261 R34 2.03518 0.00000 0.00000 0.00000 0.00000 2.03518 R35 2.77465 0.00000 0.00000 0.00000 0.00000 2.77465 R36 2.64018 0.00000 0.00000 0.00000 0.00000 2.64018 R37 2.64122 0.00000 0.00000 0.00000 0.00000 2.64122 R38 2.61167 0.00000 0.00000 0.00000 0.00000 2.61167 R39 2.04217 0.00000 0.00000 -0.00000 -0.00000 2.04217 R40 2.64088 0.00000 0.00000 0.00000 0.00000 2.64088 R41 2.04100 0.00000 0.00000 0.00000 0.00000 2.04100 R42 2.64127 0.00000 0.00000 0.00000 0.00000 2.64127 R43 2.69881 0.00000 0.00000 0.00000 0.00000 2.69881 R44 2.61109 0.00000 0.00000 0.00000 0.00000 2.61109 R45 2.04124 0.00000 0.00000 0.00000 0.00000 2.04124 R46 2.04053 -0.00000 0.00000 -0.00000 -0.00000 2.04053 A1 1.55286 0.00000 0.00000 0.00000 0.00000 1.55286 A2 1.89948 0.00000 0.00000 -0.00000 -0.00000 1.89948 A3 1.78828 -0.00000 0.00000 -0.00000 -0.00000 1.78828 A4 1.78391 -0.00000 0.00000 -0.00000 -0.00000 1.78391 A5 1.91521 0.00000 0.00000 0.00000 0.00000 1.91521 A6 2.10281 0.00000 0.00000 -0.00000 -0.00000 2.10281 A7 2.25650 -0.00000 0.00000 0.00000 0.00000 2.25650 A8 1.95894 -0.00000 0.00000 0.00000 0.00000 1.95894 A9 2.01197 0.00000 0.00000 0.00000 0.00000 2.01197 A10 2.15007 -0.00000 0.00000 -0.00000 -0.00000 2.15007 A11 2.12112 -0.00000 0.00000 -0.00000 -0.00000 2.12112 A12 1.92524 0.00000 0.00000 -0.00000 -0.00000 1.92524 A13 2.21875 -0.00000 0.00000 -0.00000 -0.00000 2.21875 A14 2.13919 0.00000 0.00000 0.00000 0.00000 2.13919 A15 1.93450 0.00000 0.00000 0.00000 0.00000 1.93450 A16 1.87756 -0.00000 0.00000 -0.00000 -0.00000 1.87756 A17 1.91910 -0.00000 0.00000 0.00000 0.00000 1.91910 A18 1.92570 -0.00000 0.00000 -0.00000 -0.00000 1.92570 A19 1.88581 -0.00000 0.00000 -0.00000 -0.00000 1.88581 A20 1.92151 0.00000 0.00000 0.00000 0.00000 1.92151 A21 1.83263 0.00000 0.00000 -0.00000 -0.00000 1.83263 A22 1.94308 -0.00000 0.00000 0.00000 0.00000 1.94308 A23 1.95931 0.00000 0.00000 -0.00000 -0.00000 1.95931 A24 1.91532 0.00000 0.00000 -0.00000 -0.00000 1.91532 A25 1.97051 -0.00000 0.00000 -0.00000 -0.00000 1.97051 A26 1.84494 0.00000 0.00000 0.00000 0.00000 1.84495 A27 2.09276 -0.00000 0.00000 -0.00000 -0.00000 2.09276 A28 2.11351 0.00000 0.00000 0.00000 0.00000 2.11351 A29 2.07288 0.00000 0.00000 -0.00000 -0.00000 2.07288 A30 2.07531 0.00000 0.00000 0.00000 0.00000 2.07531 A31 2.13493 0.00000 0.00000 -0.00000 -0.00000 2.13493 A32 2.07045 -0.00000 0.00000 0.00000 0.00000 2.07045 A33 2.06678 -0.00000 0.00000 -0.00000 -0.00000 2.06678 A34 2.08972 -0.00000 0.00000 -0.00000 -0.00000 2.08972 A35 2.12474 0.00000 0.00000 0.00000 0.00000 2.12474 A36 2.05626 -0.00000 0.00000 -0.00000 -0.00000 2.05626 A37 2.07205 0.00000 0.00000 0.00000 0.00000 2.07205 A38 2.15264 0.00000 0.00000 0.00000 0.00000 2.15264 A39 2.11738 0.00000 0.00000 0.00000 0.00000 2.11738 A40 2.05698 0.00000 0.00000 0.00000 0.00000 2.05698 A41 2.11133 0.00000 0.00000 -0.00000 -0.00000 2.11133 A42 2.11337 -0.00000 0.00000 -0.00000 -0.00000 2.11337 A43 2.22921 0.00000 0.00000 -0.00000 -0.00000 2.22921 A44 2.04357 0.00000 0.00000 0.00000 0.00000 2.04357 A45 2.01020 -0.00000 0.00000 -0.00000 -0.00000 2.01020 A46 1.96628 0.00000 0.00000 -0.00000 -0.00000 1.96628 A47 2.19193 0.00000 0.00000 0.00000 0.00000 2.19193 A48 2.12377 -0.00000 0.00000 -0.00000 -0.00000 2.12377 A49 1.94758 -0.00000 0.00000 0.00000 0.00000 1.94758 A50 2.10236 0.00000 0.00000 -0.00000 -0.00000 2.10236 A51 2.23321 0.00000 0.00000 0.00000 0.00000 2.23321 A52 1.99908 0.00000 0.00000 -0.00000 -0.00000 1.99908 A53 2.09328 0.00000 0.00000 -0.00000 -0.00000 2.09328 A54 2.19076 -0.00000 0.00000 0.00000 0.00000 2.19076 A55 2.12246 -0.00000 0.00000 0.00000 0.00000 2.12246 A56 2.08037 -0.00000 0.00000 -0.00000 -0.00000 2.08037 A57 2.08036 0.00000 0.00000 -0.00000 -0.00000 2.08036 A58 2.10554 0.00000 0.00000 0.00000 0.00000 2.10554 A59 2.10442 -0.00000 0.00000 0.00000 0.00000 2.10442 A60 2.07321 0.00000 0.00000 -0.00000 -0.00000 2.07321 A61 2.08986 -0.00000 0.00000 0.00000 0.00000 2.08986 A62 2.10170 -0.00000 0.00000 -0.00000 -0.00000 2.10170 A63 2.09162 0.00000 0.00000 -0.00000 -0.00000 2.09162 A64 2.09527 -0.00000 0.00000 -0.00000 -0.00000 2.09527 A65 2.09238 0.00000 0.00000 0.00000 0.00000 2.09238 A66 2.09554 0.00000 0.00000 0.00000 0.00000 2.09554 A67 2.09022 0.00000 0.00000 0.00000 0.00000 2.09022 A68 2.09117 0.00000 0.00000 -0.00000 -0.00000 2.09117 A69 2.10179 -0.00000 0.00000 -0.00000 -0.00000 2.10179 A70 2.10512 -0.00000 0.00000 0.00000 0.00000 2.10512 A71 2.07568 -0.00000 0.00000 -0.00000 -0.00000 2.07568 A72 2.10239 0.00000 0.00000 -0.00000 -0.00000 2.10239 A73 3.14039 -0.00000 0.00000 -0.00000 -0.00000 3.14039 A74 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D1 -0.00331 0.00000 0.00000 -0.00000 -0.00000 -0.00331 D2 3.08612 -0.00000 0.00000 -0.00000 -0.00000 3.08612 D3 -0.00231 -0.00000 0.00000 0.00000 0.00000 -0.00231 D4 3.13036 0.00000 0.00000 0.00000 0.00000 3.13036 D5 -2.86311 -0.00000 0.00000 -0.00000 -0.00000 -2.86312 D6 -0.79163 -0.00000 0.00000 -0.00000 -0.00000 -0.79163 D7 1.27285 0.00000 0.00000 0.00000 0.00000 1.27285 D8 0.00408 0.00000 0.00000 0.00000 0.00000 0.00408 D9 3.13865 -0.00000 0.00000 -0.00000 -0.00000 3.13865 D10 -0.01312 -0.00000 0.00000 -0.00000 -0.00000 -0.01312 D11 3.13016 0.00000 0.00000 0.00000 0.00000 3.13016 D12 -0.01427 -0.00000 0.00000 -0.00000 -0.00000 -0.01427 D13 -3.02741 -0.00000 0.00000 -0.00000 -0.00000 -3.02741 D14 0.00631 0.00000 0.00000 -0.00000 -0.00000 0.00631 D15 -3.12838 0.00000 0.00000 0.00000 0.00000 -3.12838 D16 0.01816 0.00000 0.00000 0.00000 0.00000 0.01816 D17 -3.12503 -0.00000 0.00000 -0.00000 -0.00000 -3.12503 D18 3.01664 0.00000 0.00000 0.00000 0.00000 3.01664 D19 -0.12655 0.00000 0.00000 -0.00000 -0.00000 -0.12655 D20 1.74106 0.00000 0.00000 -0.00000 -0.00000 1.74106 D21 -0.36561 -0.00000 0.00000 0.00000 0.00000 -0.36561 D22 -2.45820 0.00000 0.00000 -0.00000 -0.00000 -2.45820 D23 -1.24411 -0.00000 0.00000 -0.00000 -0.00000 -1.24411 D24 2.93240 -0.00000 0.00000 -0.00000 -0.00000 2.93240 D25 0.83981 -0.00000 0.00000 -0.00000 -0.00000 0.83981 D26 0.00822 0.00000 0.00000 0.00000 0.00000 0.00822 D27 -3.08352 0.00000 0.00000 0.00000 0.00000 -3.08352 D28 -0.01022 -0.00000 0.00000 0.00000 0.00000 -0.01022 D29 -3.14069 -0.00000 0.00000 -0.00000 -0.00000 -3.14069 D30 1.21083 -0.00000 0.00000 -0.00000 -0.00000 1.21083 D31 -0.87924 0.00000 0.00000 -0.00000 -0.00000 -0.87924 D32 -2.93236 -0.00000 0.00000 -0.00000 -0.00000 -2.93236 D33 -2.99446 0.00000 0.00000 -0.00000 -0.00000 -2.99446 D34 1.19865 0.00000 0.00000 -0.00000 -0.00000 1.19865 D35 -0.85447 -0.00000 0.00000 -0.00000 -0.00000 -0.85447 D36 -0.89297 -0.00000 0.00000 -0.00000 -0.00000 -0.89297 D37 -2.98304 0.00000 0.00000 -0.00000 -0.00000 -2.98305 D38 1.24702 -0.00000 0.00000 -0.00000 -0.00000 1.24702 D39 -0.07081 -0.00000 0.00000 -0.00001 -0.00001 -0.07082 D40 -3.11477 0.00000 0.00000 -0.00000 -0.00000 -3.11477 D41 1.95042 -0.00000 0.00000 -0.00001 -0.00001 1.95042 D42 -1.09354 -0.00000 0.00000 -0.00001 -0.00001 -1.09354 D43 -2.20288 -0.00000 0.00000 -0.00001 -0.00001 -2.20289 D44 1.03634 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0.00000 0.00000 -3.13602 D63 -3.10264 -0.00000 0.00000 -0.00000 -0.00000 -3.10264 D64 0.10829 0.00000 0.00000 -0.00000 -0.00000 0.10828 D65 0.10687 -0.00000 0.00000 -0.00000 -0.00000 0.10687 D66 -2.96538 -0.00000 0.00000 -0.00000 -0.00000 -2.96539 D67 -0.04617 0.00000 0.00000 0.00000 0.00000 -0.04617 D68 3.02264 0.00000 0.00000 0.00000 0.00000 3.02264 D69 3.03001 0.00000 0.00000 -0.00000 -0.00000 3.03001 D70 -0.05150 -0.00000 0.00000 0.00000 0.00000 -0.05150 D71 0.09394 -0.00000 0.00000 -0.00001 -0.00001 0.09393 D72 -3.10422 -0.00000 0.00000 -0.00001 -0.00001 -3.10423 D73 -3.07043 0.00000 0.00000 -0.00000 -0.00000 -3.07043 D74 0.01459 -0.00000 0.00000 -0.00000 -0.00000 0.01459 D75 0.00762 0.00000 0.00000 -0.00000 -0.00000 0.00762 D76 3.13737 0.00000 0.00000 0.00000 0.00000 3.13738 D77 -3.12421 -0.00000 0.00000 -0.00001 -0.00001 -3.12421 D78 0.00554 0.00000 0.00000 -0.00000 -0.00000 0.00554 D79 -3.06106 -0.00000 0.00000 -0.00003 -0.00003 -3.06109 D80 0.08039 -0.00000 0.00000 -0.00003 -0.00003 0.08035 D81 0.09297 -0.00000 0.00000 -0.00004 -0.00004 0.09293 D82 -3.04877 -0.00000 0.00000 -0.00004 -0.00004 -3.04881 D83 -3.13844 -0.00000 0.00000 -0.00000 -0.00000 -3.13844 D84 0.01037 -0.00000 0.00000 -0.00000 -0.00000 0.01037 D85 0.00331 -0.00000 0.00000 -0.00000 -0.00000 0.00330 D86 -3.13107 0.00000 0.00000 -0.00000 -0.00000 -3.13107 D87 3.13867 0.00000 0.00000 0.00000 0.00000 3.13867 D88 -0.00176 0.00000 0.00000 0.00000 0.00000 -0.00176 D89 -0.00307 0.00000 0.00000 0.00000 0.00000 -0.00307 D90 3.13969 -0.00000 0.00000 0.00000 0.00000 3.13969 D91 -0.00119 -0.00000 0.00000 0.00000 0.00000 -0.00119 D92 -3.14033 0.00000 0.00000 -0.00000 -0.00000 -3.14033 D93 3.13331 -0.00000 0.00000 0.00000 0.00000 3.13331 D94 -0.00583 -0.00000 0.00000 0.00000 0.00000 -0.00583 D95 -0.00119 0.00000 0.00000 0.00000 0.00000 -0.00119 D96 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 D97 3.13796 -0.00000 0.00000 0.00000 0.00000 3.13796 D98 -0.00250 0.00000 0.00000 0.00000 0.00000 -0.00250 D99 0.00142 -0.00000 0.00000 -0.00000 -0.00000 0.00142 D100 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D101 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D102 -0.00054 -0.00000 0.00000 0.00000 0.00000 -0.00054 D103 0.00073 -0.00000 0.00000 -0.00000 -0.00000 0.00073 D104 3.14114 0.00000 0.00000 0.00000 0.00000 3.14114 D105 -3.14003 -0.00000 0.00000 -0.00000 -0.00000 -3.14003 D106 0.00038 0.00000 0.00000 -0.00000 -0.00000 0.00038 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 0.000025 0.000004 NO Predicted change in Energy=-4.336163D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230421 5.330085 7.763598 2 9 0 -0.203563 7.355420 1.467792 3 9 0 3.054911 10.102384 4.835542 4 8 0 2.795737 5.892485 5.092401 5 1 0 1.848577 5.713662 5.056487 6 7 0 4.825385 6.250013 1.486293 7 7 0 4.794778 8.246449 2.543008 8 7 0 4.713260 7.233247 3.433537 9 7 0 1.924296 7.702738 8.770838 10 7 0 -0.168155 9.200034 15.905351 11 6 0 4.864263 7.603940 1.395715 12 6 0 4.719674 6.055156 2.783247 13 6 0 4.478076 7.503276 4.826045 14 6 0 2.992681 7.285284 5.184377 15 6 0 2.086287 8.055939 4.170258 16 6 0 1.291251 7.347090 3.270537 17 6 0 0.557321 8.048027 2.330683 18 6 0 0.529602 9.442636 2.312401 19 6 0 1.357709 10.111252 3.179547 20 6 0 2.140987 9.441473 4.067291 21 6 0 2.641596 7.810414 6.510100 22 6 0 2.259307 7.094470 7.629692 23 6 0 1.765552 5.490817 9.380489 24 6 0 1.654977 6.829082 9.751421 25 6 0 1.266452 7.316552 11.080811 26 6 0 1.070444 6.442314 12.152841 27 6 0 0.701226 6.922702 13.394987 28 6 0 0.523262 8.296110 13.582265 29 6 0 0.719738 9.179047 12.516721 30 6 0 1.088527 8.688659 11.278705 31 6 0 0.141681 8.795876 14.864541 32 1 0 4.952250 8.129954 0.460015 33 1 0 4.647789 5.110999 3.294419 34 1 0 1.281019 6.268619 3.235124 35 1 0 -0.185315 9.941253 1.667055 36 1 0 2.660942 8.883480 6.635184 37 1 0 1.585640 4.618593 9.986069 38 1 0 1.211377 5.378261 12.027254 39 1 0 0.551784 6.243771 14.221561 40 1 0 0.581671 10.239934 12.665855 41 1 0 1.242884 9.360578 10.447639 42 1 0 4.763410 8.531829 5.012639 43 1 0 5.075289 6.832105 5.440665 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.047229 0.000000 3 F 5.659341 5.431870 0.000000 4 O 2.787681 4.926842 4.225684 0.000000 5 H 2.760685 4.448076 4.556857 0.964561 0.000000 6 N 6.854536 5.149038 5.403038 4.153470 4.679247 7 N 6.506585 5.189743 3.424521 4.004586 4.627384 8 N 5.341904 5.296624 3.598290 2.868164 3.626225 9 N 2.595714 7.614650 4.745856 4.191340 4.214091 10 N 9.328334 14.554963 11.564734 11.689501 11.572374 11 C 7.256546 5.074427 4.620431 4.568737 5.105757 12 C 5.614802 5.259217 4.833571 3.010015 3.677966 13 C 4.289980 5.763459 2.963251 2.344325 3.189057 14 C 3.325090 4.902438 2.839298 1.409659 1.948159 15 C 4.512554 3.610743 2.359825 2.456462 2.515586 16 C 5.013775 2.341886 3.626484 2.774625 2.483610 17 C 6.301034 1.342844 4.090558 4.157397 3.814002 18 C 7.037145 2.367988 3.630247 5.046518 4.814037 19 C 6.680921 3.600317 2.371265 4.850251 4.806522 20 C 5.529393 4.075037 1.364651 3.751648 3.867892 21 C 2.809333 5.807480 2.868467 2.389997 2.671748 22 C 1.769695 6.640997 4.181843 2.858386 2.949019 23 C 1.690052 8.364505 6.601935 4.428354 4.330537 24 C 2.555302 8.505864 6.069613 4.887230 4.829498 25 C 3.984871 9.724844 7.068439 6.342534 6.261039 26 C 4.674191 10.799405 8.418854 7.288948 7.175978 27 C 6.048753 11.969288 9.429438 8.624457 8.503456 28 C 6.750451 12.172659 9.283159 9.111496 9.006352 29 C 6.299909 11.236411 8.081219 8.380441 8.302907 30 C 4.993988 9.985040 6.883286 7.000251 6.938607 31 C 8.173001 13.478390 10.524956 10.534155 10.421682 32 H 8.281904 5.310171 5.160970 5.578155 6.049694 33 H 5.085786 5.648859 5.461341 2.696953 3.362093 34 H 4.721153 2.551193 4.517277 2.425969 1.986823 35 H 8.016638 2.593563 4.534792 6.083765 5.787702 36 H 3.753036 6.102647 2.208994 3.368145 3.633176 37 H 2.421021 9.124281 7.665419 5.199531 5.056588 38 H 4.384010 10.835749 8.799812 7.132097 7.007861 39 H 6.734830 12.824389 10.452363 9.407460 9.271530 40 H 7.131418 11.590238 8.212773 9.008863 8.943974 41 H 4.942083 9.313996 5.943850 6.566400 6.536924 42 H 4.922902 6.214556 2.327440 3.293059 4.054656 43 H 3.968041 6.627508 3.891379 2.490086 3.436593 6 7 8 9 10 6 N 0.000000 7 N 2.259058 0.000000 8 N 2.184281 1.351394 0.000000 9 N 7.974417 6.879037 6.040324 0.000000 10 N 15.541793 14.286085 13.536713 7.584294 0.000000 11 C 1.357510 1.316787 2.076760 7.940126 15.440281 12 C 1.315764 2.205701 1.345666 6.810280 14.351681 13 C 3.584025 2.421747 1.437812 4.703506 12.133321 14 C 4.255164 3.338895 2.455308 3.765424 11.340037 15 C 4.238833 3.165463 2.849661 4.616961 12.004327 16 C 4.108189 3.689559 3.427780 5.548021 12.853084 17 C 4.707677 4.247410 4.376298 6.592681 13.642765 18 C 5.415631 4.435738 4.862237 6.832556 13.613009 19 C 5.459035 3.961832 4.427996 6.114286 12.849306 20 C 4.904382 3.285442 3.448840 5.019313 12.063585 21 C 5.695826 4.534769 3.753685 2.374247 9.904367 22 C 6.711127 5.799139 4.863009 1.335828 8.877641 23 C 8.500430 7.969998 6.862309 2.299885 7.750570 24 C 8.871255 7.989274 7.030797 1.340654 6.842227 25 C 10.288746 9.284819 8.388577 2.432668 5.374178 26 C 11.309811 10.463004 9.482718 3.708865 4.818763 27 C 12.620546 11.673684 10.743525 4.846350 3.499142 28 C 13.000282 11.836955 11.030976 5.046268 2.586864 29 C 12.128723 10.814371 10.111309 4.202628 3.503085 30 C 10.761154 9.499696 8.763764 2.821337 4.821474 31 C 14.401252 13.182312 12.410036 6.442506 1.158718 32 H 2.145581 2.092183 3.114969 8.855551 16.307115 33 H 2.144345 3.227579 2.127810 6.642717 14.104933 34 H 3.952377 4.091129 3.570735 5.754532 13.085410 35 H 6.226158 5.333008 5.869395 7.741133 14.257587 36 H 6.175034 4.658859 4.145578 2.549081 9.697422 37 H 9.241411 8.880262 7.717129 3.332180 7.687867 38 H 11.177338 10.536517 9.463410 4.063951 5.616822 39 H 13.433197 12.585798 11.605102 5.807130 3.477492 40 H 12.605998 11.144338 10.552056 4.838508 3.483959 41 H 10.139806 8.737301 8.109666 2.454469 5.639452 42 H 4.200672 2.486263 2.045090 4.782470 11.975726 43 H 4.004791 3.236583 2.078591 4.666563 11.941961 11 12 13 14 15 11 C 0.000000 12 C 2.084437 0.000000 13 C 3.453467 2.515640 0.000000 14 C 4.237725 3.203302 1.543477 0.000000 15 C 3.952157 3.586316 2.540895 1.563297 0.000000 16 C 4.043185 3.696029 3.549627 2.561536 1.394291 17 C 4.429574 4.636974 4.679306 3.828358 2.392036 18 C 4.796916 5.408643 5.066554 4.355362 2.792460 19 C 4.665254 5.283159 4.387390 3.831262 2.395129 20 C 4.234392 4.445845 3.129585 2.573405 1.390430 21 C 5.580306 4.613976 2.510585 1.468525 2.417336 22 C 6.775531 5.533679 3.598680 2.560041 3.594724 23 C 8.821786 7.250443 5.670163 4.725814 5.816290 24 C 8.984305 7.651587 5.716971 4.780739 5.730671 25 C 10.335759 9.075540 7.033598 6.144004 6.998183 26 C 11.465522 10.062608 8.149819 7.277712 8.207153 27 C 12.719177 11.380228 9.382346 8.532077 9.396714 28 C 12.955130 11.800447 9.640567 8.811602 9.543930 29 C 11.972252 10.977190 8.722374 7.906698 8.531838 30 C 10.635143 9.606944 7.384510 6.537285 7.205960 31 C 14.322457 13.207091 11.011201 10.203709 10.894801 32 H 1.077018 3.123504 4.436190 5.183915 4.688830 33 H 3.141129 1.076057 2.845640 3.322475 4.000133 34 H 4.243364 3.474781 3.778436 2.786213 2.171969 35 H 5.570897 6.356614 6.137603 5.433727 3.870479 36 H 5.826138 5.203385 2.912031 2.183832 2.662876 37 H 9.667256 7.985395 6.581294 5.669854 6.774190 38 H 11.459792 9.910500 8.188066 7.323575 8.346725 39 H 13.599627 12.175464 10.260500 9.418781 10.327988 40 H 12.341195 11.502233 9.172453 8.397347 8.899936 41 H 9.906437 9.041946 6.746730 5.922041 6.466755 42 H 3.735410 3.332568 1.083584 2.172291 2.846589 43 H 4.123334 2.791413 1.088527 2.146698 3.470711 16 17 18 19 20 16 C 0.000000 17 C 1.383218 0.000000 18 C 2.426819 1.395005 0.000000 19 C 2.766457 2.370251 1.372862 0.000000 20 C 2.396520 2.732306 2.382478 1.360228 0.000000 21 C 3.540179 4.676344 4.974470 4.246741 2.979644 22 C 4.472491 5.646727 6.064598 5.451389 4.267683 23 C 6.403298 7.595980 8.191601 7.743800 6.631644 24 C 6.511719 7.599870 7.964682 7.351907 6.274562 25 C 7.810373 8.809237 9.052525 8.381447 7.380350 26 C 8.930997 9.965761 10.301879 9.698641 8.690060 27 C 10.150503 11.122314 11.366760 10.721615 9.768470 28 C 10.383746 11.254368 11.328036 10.592808 9.719239 29 C 9.443231 10.249924 10.209495 9.405256 8.572145 30 C 8.122293 8.986639 9.015292 8.227550 7.326587 31 C 11.740589 12.563026 12.574777 11.821507 10.999756 32 H 4.681327 4.777186 4.971346 4.923629 4.757701 33 H 4.033239 5.127070 6.056972 5.986681 5.063042 34 H 1.079101 2.123216 3.389754 3.843800 3.391025 35 H 3.388375 2.139210 1.084526 2.167361 3.379733 36 H 3.944286 4.863325 4.851981 3.891949 2.678765 37 H 7.254635 8.451235 9.125338 8.749285 7.655097 38 H 8.975676 10.078637 10.552836 10.035165 8.985259 39 H 11.031276 12.026984 12.331315 11.727446 10.763831 40 H 9.856167 10.565075 10.384238 9.518867 8.775209 41 H 7.454346 8.250925 8.166860 7.307658 6.443755 42 H 4.061332 5.011800 5.103527 4.177752 2.932276 43 H 4.392449 5.618050 6.104439 5.448474 4.159938 21 22 23 24 25 21 C 0.000000 22 C 1.382825 0.000000 23 C 3.793035 2.425034 0.000000 24 C 3.527406 2.222022 1.393115 0.000000 25 C 4.798575 3.597959 2.544308 1.468283 0.000000 26 C 6.015043 4.722032 3.012384 2.501617 1.397126 27 C 7.207963 5.974591 4.393094 3.767489 2.414540 28 C 7.398564 6.315926 5.202679 4.255387 2.787317 29 C 6.453386 5.531617 4.953051 3.747518 2.414461 30 C 5.091456 4.150597 3.779917 2.472142 1.397675 31 C 8.775956 7.728012 6.605694 5.683515 4.215462 32 H 6.484193 7.728417 9.833359 9.944572 11.271559 33 H 4.653199 5.332316 6.744761 7.321312 8.770736 34 H 3.867011 4.577260 6.213314 6.551038 7.915377 35 H 5.998916 7.045097 9.116432 8.856030 9.880056 36 H 1.080504 2.085884 4.455175 3.865676 4.915635 37 H 4.835816 3.483720 1.076972 2.223989 2.929048 38 H 6.196764 4.835503 2.706500 2.735156 2.157721 39 H 8.141764 6.862366 5.047390 4.641312 3.394985 40 H 6.931030 6.170198 5.894855 4.613006 3.395210 41 H 4.456862 3.756220 4.048091 2.657633 2.139977 42 H 2.695352 3.896857 6.108439 5.917581 7.108328 43 H 2.832603 3.576370 5.317483 5.502832 6.822988 26 27 28 29 30 26 C 0.000000 27 C 1.382035 0.000000 28 C 2.404001 1.397495 0.000000 29 C 2.783004 2.421319 1.397700 0.000000 30 C 2.410499 2.783389 2.404165 1.381727 0.000000 31 C 3.708797 2.445703 1.428147 2.448108 3.710288 32 H 12.435382 13.669021 13.850523 12.821034 11.501502 33 H 9.645799 10.994503 11.532408 10.818015 9.445465 34 H 8.921894 10.197392 10.571104 9.743391 8.401955 35 H 11.125252 12.142569 12.049100 10.913997 9.776272 36 H 6.239673 7.306166 7.292230 6.200654 4.906396 37 H 2.878591 4.208542 5.252181 5.286939 4.299240 38 H 1.080668 2.125146 3.377189 3.863581 3.396197 39 H 2.141969 1.080049 2.149792 3.398608 3.863415 40 H 3.863159 3.398522 2.149807 1.080178 2.141855 41 H 3.384334 3.863093 3.387746 2.141899 1.079801 42 H 8.305814 9.452744 9.564147 8.548767 7.265875 43 H 7.825856 9.078097 9.441923 8.634206 7.309156 31 32 33 34 35 31 C 0.000000 32 H 15.201164 0.000000 33 H 12.951875 4.152184 0.000000 34 H 11.955270 4.964245 3.560721 0.000000 35 H 13.251131 5.579634 7.024141 4.254083 0.000000 36 H 8.606780 6.629525 5.416630 4.505785 5.822575 37 H 6.582872 10.696233 7.375459 6.956338 10.033593 38 H 4.568866 12.464628 9.388438 8.837372 11.406375 39 H 2.663615 14.570585 11.724456 11.010641 13.108407 40 H 2.667043 13.135315 11.430796 10.256662 11.029555 41 H 4.586999 10.725039 8.990042 7.847423 8.914909 42 H 10.885315 4.574227 3.829846 4.517602 6.137532 43 H 10.816946 5.148439 2.784122 4.424750 7.181984 36 37 38 39 40 36 H 0.000000 37 H 5.529372 0.000000 38 H 6.592588 2.209888 0.000000 39 H 8.304801 4.652898 2.449317 0.000000 40 H 6.521681 6.307827 4.943704 4.288407 0.000000 41 H 4.095525 4.776709 4.284276 4.943136 2.476075 42 H 2.678933 7.081429 8.471526 10.381582 8.886860 43 H 3.385865 6.143124 7.773457 9.895068 9.165657 41 42 43 41 H 0.000000 42 H 6.528412 0.000000 43 H 6.793401 1.780319 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3366383 0.0584629 0.0557306 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.4819411494 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.4466951690 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-47478.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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1121. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2047 644. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1121. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2125 384. Error on total polarization charges = 0.00602 SCF Done: E(RPW6B95D3) = -1756.79213802 A.U. after 4 cycles NFock= 4 Conv=0.74D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000642 -0.000000022 -0.000000000 2 9 -0.000001011 0.000001086 0.000000347 3 9 0.000000437 -0.000000137 0.000000025 4 8 -0.000000901 -0.000000059 -0.000000214 5 1 -0.000000897 0.000000213 -0.000000102 6 7 -0.000001352 -0.000000475 -0.000000569 7 7 -0.000000501 -0.000000569 -0.000000323 8 7 -0.000000743 -0.000000596 -0.000000434 9 7 0.000000355 -0.000000233 -0.000000020 10 7 0.000002028 0.000000109 0.000000441 11 6 -0.000000926 -0.000000512 -0.000000493 12 6 -0.000001158 -0.000000464 -0.000000495 13 6 -0.000000352 -0.000000567 -0.000000422 14 6 -0.000000329 -0.000000204 0.000000086 15 6 -0.000000204 0.000000138 0.000000189 16 6 -0.000000702 0.000000448 0.000000111 17 6 -0.000000747 0.000000531 0.000000209 18 6 -0.000000355 0.000000567 0.000000207 19 6 0.000000263 0.000001470 0.000000393 20 6 0.000000335 -0.000000069 0.000000292 21 6 -0.000000069 -0.000000172 0.000000013 22 6 0.000000019 -0.000000009 0.000000005 23 6 -0.000000199 0.000000019 -0.000000210 24 6 0.000000278 0.000000003 -0.000000095 25 6 0.000000625 0.000000014 0.000000127 26 6 0.000000530 -0.000000011 0.000000103 27 6 0.000000893 0.000000070 0.000000205 28 6 0.000001354 0.000000051 0.000000291 29 6 0.000001437 0.000000037 0.000000353 30 6 0.000001074 0.000000038 0.000000270 31 6 0.000001725 0.000000103 0.000000435 32 1 -0.000000921 -0.000000434 -0.000000452 33 1 -0.000001405 -0.000000554 -0.000000582 34 1 -0.000001048 0.000000515 0.000000062 35 1 -0.000000221 0.000001187 0.000000484 36 1 0.000000372 -0.000000219 -0.000000034 37 1 -0.000000428 0.000000067 -0.000000171 38 1 0.000000159 -0.000000008 0.000000019 39 1 0.000000813 0.000000030 0.000000159 40 1 0.000001797 0.000000091 0.000000439 41 1 0.000001134 0.000000027 0.000000304 42 1 -0.000000011 -0.000000702 -0.000000376 43 1 -0.000000505 -0.000000798 -0.000000577 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002028 RMS 0.000000604 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000638 RMS 0.000000084 Search for a local minimum. Step number 105 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 105 DE= -5.00D-12 DEPred=-4.34D-12 R= 1.15D+00 Trust test= 1.15D+00 RLast= 7.93D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 0 0 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 Eigenvalues --- 0.00099 0.00336 0.00553 0.00656 0.01099 Eigenvalues --- 0.01191 0.01450 0.01529 0.01620 0.01841 Eigenvalues --- 0.01849 0.01886 0.01979 0.02092 0.02121 Eigenvalues --- 0.02124 0.02153 0.02183 0.02188 0.02216 Eigenvalues --- 0.02229 0.02235 0.02255 0.02260 0.02307 Eigenvalues --- 0.02312 0.02376 0.02429 0.02508 0.02523 Eigenvalues --- 0.02591 0.03428 0.04342 0.05327 0.05452 Eigenvalues --- 0.05615 0.06253 0.06384 0.07186 0.07457 Eigenvalues --- 0.08101 0.08140 0.09302 0.12791 0.13371 Eigenvalues --- 0.15395 0.15734 0.15827 0.15907 0.15986 Eigenvalues --- 0.16002 0.16007 0.16011 0.16041 0.16131 Eigenvalues --- 0.16254 0.16602 0.19800 0.21587 0.22050 Eigenvalues --- 0.22828 0.23062 0.23385 0.23466 0.23658 Eigenvalues --- 0.23931 0.24333 0.24789 0.24917 0.24936 Eigenvalues --- 0.25202 0.25843 0.25901 0.26311 0.26677 Eigenvalues --- 0.27596 0.31361 0.32972 0.34280 0.34670 Eigenvalues --- 0.34935 0.35420 0.35499 0.35807 0.35862 Eigenvalues --- 0.35886 0.35949 0.35998 0.36091 0.36294 Eigenvalues --- 0.36455 0.36548 0.37096 0.38468 0.39936 Eigenvalues --- 0.40601 0.41228 0.41842 0.42382 0.43019 Eigenvalues --- 0.43793 0.44871 0.45052 0.46144 0.46277 Eigenvalues --- 0.46750 0.47259 0.47463 0.47831 0.49515 Eigenvalues --- 0.49989 0.51441 0.52351 0.52753 0.53674 Eigenvalues --- 0.53831 0.54459 0.54762 0.56435 0.57065 Eigenvalues --- 0.60974 0.67501 1.28699 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 105 104 103 102 101 100 99 98 97 96 RFO step: Lambda=-4.92678655D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.89855328D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003716 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34424 -0.00000 0.00000 -0.00000 -0.00000 3.34424 R2 3.19374 -0.00000 0.00000 -0.00000 -0.00000 3.19374 R3 2.53761 0.00000 0.00000 0.00000 0.00000 2.53761 R4 2.57882 -0.00000 0.00000 0.00000 0.00000 2.57882 R5 1.82276 -0.00000 0.00000 0.00000 0.00000 1.82276 R6 2.66387 0.00000 0.00000 -0.00000 -0.00000 2.66387 R7 2.56532 -0.00000 0.00000 -0.00000 -0.00000 2.56532 R8 2.48643 0.00000 0.00000 0.00000 0.00000 2.48643 R9 2.55376 -0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48837 0.00000 0.00000 0.00000 0.00000 2.48837 R11 2.54294 -0.00000 0.00000 -0.00000 -0.00000 2.54294 R12 2.71707 -0.00000 0.00000 -0.00000 -0.00000 2.71707 R13 2.52435 -0.00000 0.00000 0.00000 0.00000 2.52435 R14 2.53347 -0.00000 0.00000 -0.00000 -0.00000 2.53347 R15 2.18966 -0.00000 0.00000 -0.00000 -0.00000 2.18966 R16 2.03527 0.00000 0.00000 0.00000 0.00000 2.03527 R17 2.03345 0.00000 0.00000 0.00000 0.00000 2.03345 R18 2.91675 -0.00000 0.00000 -0.00000 -0.00000 2.91675 R19 2.04768 -0.00000 0.00000 0.00000 0.00000 2.04768 R20 2.05702 -0.00000 0.00000 -0.00000 -0.00000 2.05702 R21 2.95420 0.00000 0.00000 0.00000 0.00000 2.95420 R22 2.77511 -0.00000 0.00000 -0.00000 -0.00000 2.77511 R23 2.63483 0.00000 0.00000 0.00000 0.00000 2.63483 R24 2.62753 0.00000 0.00000 0.00000 0.00000 2.62753 R25 2.61390 0.00000 0.00000 0.00000 0.00000 2.61390 R26 2.03921 0.00000 0.00000 0.00000 0.00000 2.03921 R27 2.63618 0.00000 0.00000 0.00000 0.00000 2.63618 R28 2.59433 0.00000 0.00000 0.00000 0.00000 2.59433 R29 2.04946 0.00000 0.00000 0.00000 0.00000 2.04946 R30 2.57046 0.00000 0.00000 0.00000 0.00000 2.57046 R31 2.61316 -0.00000 0.00000 -0.00000 -0.00000 2.61316 R32 2.04186 -0.00000 0.00000 -0.00000 -0.00000 2.04186 R33 2.63261 -0.00000 0.00000 -0.00000 -0.00000 2.63261 R34 2.03518 -0.00000 0.00000 -0.00000 -0.00000 2.03518 R35 2.77465 -0.00000 0.00000 -0.00000 -0.00000 2.77465 R36 2.64018 -0.00000 0.00000 -0.00000 -0.00000 2.64018 R37 2.64122 -0.00000 0.00000 -0.00000 -0.00000 2.64122 R38 2.61167 -0.00000 0.00000 -0.00000 -0.00000 2.61167 R39 2.04217 -0.00000 0.00000 0.00000 0.00000 2.04217 R40 2.64088 -0.00000 0.00000 -0.00000 -0.00000 2.64088 R41 2.04100 -0.00000 0.00000 -0.00000 -0.00000 2.04100 R42 2.64127 -0.00000 0.00000 -0.00000 -0.00000 2.64127 R43 2.69881 -0.00000 0.00000 0.00000 0.00000 2.69881 R44 2.61109 -0.00000 0.00000 -0.00000 -0.00000 2.61109 R45 2.04124 -0.00000 0.00000 -0.00000 -0.00000 2.04124 R46 2.04053 -0.00000 0.00000 0.00000 0.00000 2.04053 A1 1.55286 -0.00000 0.00000 -0.00000 -0.00000 1.55286 A2 1.89948 0.00000 0.00000 0.00000 0.00000 1.89948 A3 1.78828 -0.00000 0.00000 -0.00000 -0.00000 1.78828 A4 1.78391 0.00000 0.00000 -0.00000 -0.00000 1.78391 A5 1.91521 -0.00000 0.00000 0.00000 0.00000 1.91521 A6 2.10281 -0.00000 0.00000 0.00000 0.00000 2.10281 A7 2.25650 0.00000 0.00000 -0.00000 -0.00000 2.25650 A8 1.95894 -0.00000 0.00000 -0.00000 -0.00000 1.95894 A9 2.01197 -0.00000 0.00000 0.00000 0.00000 2.01197 A10 2.15007 0.00000 0.00000 0.00000 0.00000 2.15007 A11 2.12112 0.00000 0.00000 -0.00000 -0.00000 2.12112 A12 1.92524 0.00000 0.00000 0.00000 0.00000 1.92524 A13 2.21875 -0.00000 0.00000 -0.00000 -0.00000 2.21875 A14 2.13919 -0.00000 0.00000 0.00000 0.00000 2.13919 A15 1.93450 -0.00000 0.00000 -0.00000 -0.00000 1.93450 A16 1.87756 0.00000 0.00000 0.00000 0.00000 1.87756 A17 1.91910 0.00000 0.00000 -0.00000 -0.00000 1.91910 A18 1.92570 0.00000 0.00000 0.00000 0.00000 1.92570 A19 1.88581 0.00000 0.00000 0.00000 0.00000 1.88581 A20 1.92151 -0.00000 0.00000 0.00000 0.00000 1.92151 A21 1.83263 -0.00000 0.00000 0.00000 0.00000 1.83263 A22 1.94308 0.00000 0.00000 -0.00000 -0.00000 1.94308 A23 1.95931 -0.00000 0.00000 0.00000 0.00000 1.95931 A24 1.91532 -0.00000 0.00000 0.00000 0.00000 1.91532 A25 1.97051 0.00000 0.00000 0.00000 0.00000 1.97051 A26 1.84495 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0.00000 0.00000 0.00000 2.09162 A64 2.09527 0.00000 0.00000 0.00000 0.00000 2.09527 A65 2.09238 -0.00000 0.00000 -0.00000 -0.00000 2.09238 A66 2.09554 -0.00000 0.00000 -0.00000 -0.00000 2.09554 A67 2.09022 -0.00000 0.00000 -0.00000 -0.00000 2.09022 A68 2.09117 0.00000 0.00000 -0.00000 -0.00000 2.09117 A69 2.10179 -0.00000 0.00000 0.00000 0.00000 2.10179 A70 2.10512 -0.00000 0.00000 -0.00000 -0.00000 2.10512 A71 2.07568 0.00000 0.00000 0.00000 0.00000 2.07568 A72 2.10239 -0.00000 0.00000 0.00000 0.00000 2.10239 A73 3.14039 0.00000 0.00000 0.00000 0.00000 3.14039 A74 3.14133 -0.00000 0.00000 -0.00000 -0.00000 3.14133 D1 -0.00331 -0.00000 0.00000 -0.00000 -0.00000 -0.00331 D2 3.08612 0.00000 0.00000 0.00000 0.00000 3.08612 D3 -0.00231 0.00000 0.00000 -0.00000 -0.00000 -0.00231 D4 3.13036 -0.00000 0.00000 -0.00001 -0.00001 3.13036 D5 -2.86312 0.00000 0.00000 0.00000 0.00000 -2.86311 D6 -0.79163 0.00000 0.00000 0.00001 0.00001 -0.79163 D7 1.27285 -0.00000 0.00000 0.00000 0.00000 1.27286 D8 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0.00000 0.00000 0.00822 D27 -3.08352 -0.00000 0.00000 -0.00000 -0.00000 -3.08352 D28 -0.01022 0.00000 0.00000 -0.00000 -0.00000 -0.01022 D29 -3.14069 0.00000 0.00000 0.00000 0.00000 -3.14069 D30 1.21083 -0.00000 0.00000 0.00000 0.00000 1.21083 D31 -0.87924 -0.00000 0.00000 0.00000 0.00000 -0.87924 D32 -2.93236 0.00000 0.00000 0.00000 0.00000 -2.93236 D33 -2.99446 -0.00000 0.00000 0.00000 0.00000 -2.99446 D34 1.19865 -0.00000 0.00000 0.00000 0.00000 1.19865 D35 -0.85447 0.00000 0.00000 0.00000 0.00000 -0.85447 D36 -0.89297 0.00000 0.00000 0.00000 0.00000 -0.89297 D37 -2.98305 -0.00000 0.00000 0.00000 0.00000 -2.98304 D38 1.24702 0.00000 0.00000 0.00000 0.00000 1.24702 D39 -0.07082 0.00000 0.00000 0.00000 0.00000 -0.07081 D40 -3.11477 0.00000 0.00000 0.00000 0.00000 -3.11477 D41 1.95042 0.00000 0.00000 0.00000 0.00000 1.95042 D42 -1.09354 -0.00000 0.00000 0.00000 0.00000 -1.09354 D43 -2.20289 0.00000 0.00000 0.00000 0.00000 -2.20289 D44 1.03634 0.00000 0.00000 0.00000 0.00000 1.03634 D45 0.08883 0.00000 0.00000 -0.00000 -0.00000 0.08882 D46 -3.02962 0.00000 0.00000 -0.00000 -0.00000 -3.02962 D47 -1.97870 -0.00000 0.00000 -0.00001 -0.00001 -1.97870 D48 1.18604 0.00000 0.00000 -0.00000 -0.00000 1.18604 D49 2.21045 0.00000 0.00000 -0.00001 -0.00001 2.21045 D50 -0.90799 0.00000 0.00000 -0.00000 -0.00000 -0.90800 D51 -3.07612 -0.00000 0.00000 -0.00000 -0.00000 -3.07612 D52 -0.01163 -0.00000 0.00000 -0.00000 -0.00000 -0.01163 D53 -0.02989 -0.00000 0.00000 0.00000 0.00000 -0.02989 D54 3.03459 0.00000 0.00000 -0.00000 -0.00000 3.03459 D55 0.05172 0.00000 0.00000 0.00000 0.00000 0.05172 D56 3.13504 0.00000 0.00000 0.00000 0.00000 3.13505 D57 -2.99332 -0.00000 0.00000 -0.00000 -0.00000 -2.99333 D58 0.09000 0.00000 0.00000 0.00000 0.00000 0.09000 D59 3.13999 0.00000 0.00000 -0.00000 -0.00000 3.13999 D60 -0.06866 0.00000 0.00000 -0.00000 -0.00000 -0.06866 D61 0.07263 -0.00000 0.00000 -0.00000 -0.00000 0.07263 D62 -3.13602 -0.00000 0.00000 -0.00000 -0.00000 -3.13603 D63 -3.10264 0.00000 0.00000 -0.00000 -0.00000 -3.10264 D64 0.10828 0.00000 0.00000 0.00000 0.00000 0.10828 D65 0.10687 -0.00000 0.00000 0.00000 0.00000 0.10687 D66 -2.96539 0.00000 0.00000 0.00000 0.00000 -2.96539 D67 -0.04617 0.00000 0.00000 0.00000 0.00000 -0.04616 D68 3.02264 0.00000 0.00000 -0.00000 -0.00000 3.02264 D69 3.03001 0.00000 0.00000 0.00000 0.00000 3.03001 D70 -0.05150 -0.00000 0.00000 -0.00000 -0.00000 -0.05150 D71 0.09393 0.00000 0.00000 0.00000 0.00000 0.09394 D72 -3.10423 0.00000 0.00000 0.00000 0.00000 -3.10423 D73 -3.07043 0.00000 0.00000 -0.00000 -0.00000 -3.07043 D74 0.01459 0.00000 0.00000 0.00000 0.00000 0.01459 D75 0.00762 -0.00000 0.00000 0.00000 0.00000 0.00763 D76 3.13738 -0.00000 0.00000 -0.00000 -0.00000 3.13737 D77 -3.12421 0.00000 0.00000 0.00001 0.00001 -3.12421 D78 0.00554 -0.00000 0.00000 0.00000 0.00000 0.00554 D79 -3.06109 0.00000 0.00000 0.00006 0.00006 -3.06103 D80 0.08035 0.00000 0.00000 0.00006 0.00006 0.08041 D81 0.09293 0.00000 0.00000 0.00007 0.00007 0.09300 D82 -3.04881 0.00000 0.00000 0.00007 0.00007 -3.04875 D83 -3.13844 0.00000 0.00000 0.00000 0.00000 -3.13844 D84 0.01037 0.00000 0.00000 0.00001 0.00001 0.01038 D85 0.00330 -0.00000 0.00000 0.00000 0.00000 0.00331 D86 -3.13107 -0.00000 0.00000 0.00001 0.00001 -3.13106 D87 3.13867 -0.00000 0.00000 -0.00000 -0.00000 3.13867 D88 -0.00176 -0.00000 0.00000 -0.00000 -0.00000 -0.00176 D89 -0.00307 -0.00000 0.00000 -0.00000 -0.00000 -0.00307 D90 3.13969 0.00000 0.00000 -0.00000 -0.00000 3.13968 D91 -0.00119 0.00000 0.00000 -0.00000 -0.00000 -0.00119 D92 -3.14033 0.00000 0.00000 0.00000 0.00000 -3.14033 D93 3.13331 0.00000 0.00000 -0.00001 -0.00001 3.13330 D94 -0.00583 -0.00000 0.00000 -0.00000 -0.00000 -0.00583 D95 -0.00119 -0.00000 0.00000 -0.00000 -0.00000 -0.00119 D96 3.14154 -0.00000 0.00000 -0.00000 -0.00000 3.14154 D97 3.13796 0.00000 0.00000 -0.00000 -0.00000 3.13796 D98 -0.00250 -0.00000 0.00000 -0.00000 -0.00000 -0.00250 D99 0.00142 -0.00000 0.00000 0.00000 0.00000 0.00142 D100 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14100 D101 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D102 -0.00054 0.00000 0.00000 -0.00000 -0.00000 -0.00054 D103 0.00073 0.00000 0.00000 0.00000 0.00000 0.00073 D104 3.14114 -0.00000 0.00000 -0.00000 -0.00000 3.14114 D105 -3.14003 0.00000 0.00000 0.00000 0.00000 -3.14003 D106 0.00038 -0.00000 0.00000 0.00000 0.00000 0.00038 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000226 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-1.250374D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230409 5.330084 7.763595 2 9 0 -0.203577 7.355451 1.467813 3 9 0 3.054947 10.102378 4.835545 4 8 0 2.795733 5.892481 5.092399 5 1 0 1.848572 5.713667 5.056485 6 7 0 4.825368 6.250002 1.486283 7 7 0 4.794784 8.246435 2.543005 8 7 0 4.713261 7.233231 3.433532 9 7 0 1.924308 7.702739 8.770838 10 7 0 -0.168176 9.200032 15.905343 11 6 0 4.864258 7.603928 1.395710 12 6 0 4.719661 6.055143 2.783238 13 6 0 4.478085 7.503259 4.826040 14 6 0 2.992690 7.285278 5.184378 15 6 0 2.086298 8.055944 4.170264 16 6 0 1.291249 7.347103 3.270548 17 6 0 0.557319 8.048049 2.330700 18 6 0 0.529614 9.442659 2.312419 19 6 0 1.357733 10.111266 3.179561 20 6 0 2.141011 9.441477 4.067299 21 6 0 2.641613 7.810410 6.510102 22 6 0 2.259315 7.094468 7.629692 23 6 0 1.765538 5.490818 9.380485 24 6 0 1.654978 6.829083 9.751419 25 6 0 1.266452 7.316554 11.080808 26 6 0 1.070505 6.442321 12.152854 27 6 0 0.701282 6.922708 13.394998 28 6 0 0.523252 8.296110 13.582260 29 6 0 0.719669 9.179042 12.516701 30 6 0 1.088464 8.688655 11.278686 31 6 0 0.141665 8.795875 14.864534 32 1 0 4.952245 8.129944 0.460011 33 1 0 4.647769 5.110985 3.294408 34 1 0 1.281006 6.268632 3.235133 35 1 0 -0.185303 9.941283 1.667079 36 1 0 2.660970 8.883475 6.635187 37 1 0 1.585609 4.618596 9.986062 38 1 0 1.211493 5.378274 12.027279 39 1 0 0.551887 6.243781 14.221585 40 1 0 0.581551 10.239924 12.665822 41 1 0 1.242775 9.360570 10.447609 42 1 0 4.763429 8.531808 5.012637 43 1 0 5.075294 6.832080 5.440657 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.047217 0.000000 3 F 5.659340 5.431870 0.000000 4 O 2.787681 4.926842 4.225683 0.000000 5 H 2.760685 4.448071 4.556857 0.964561 0.000000 6 N 6.854539 5.149044 5.403032 4.153470 4.679242 7 N 6.506588 5.189750 3.424514 4.004587 4.627382 8 N 5.341907 5.296630 3.598285 2.868164 3.626223 9 N 2.595714 7.614637 4.745856 4.191340 4.214092 10 N 9.328332 14.554931 11.564739 11.689499 11.572370 11 C 7.256548 5.074435 4.620425 4.568737 5.105754 12 C 5.614806 5.259223 4.833565 3.010014 3.677963 13 C 4.289984 5.763463 2.963248 2.344325 3.189057 14 C 3.325089 4.902439 2.839298 1.409658 1.948159 15 C 4.512550 3.610743 2.359825 2.456461 2.515584 16 C 5.013767 2.341886 3.626484 2.774625 2.483605 17 C 6.301024 1.342844 4.090558 4.157397 3.813997 18 C 7.037136 2.367988 3.630247 5.046518 4.814034 19 C 6.680916 3.600318 2.371265 4.850252 4.806521 20 C 5.529390 4.075037 1.364651 3.751648 3.867891 21 C 2.809333 5.807476 2.868468 2.389997 2.671750 22 C 1.769695 6.640987 4.181843 2.858386 2.949020 23 C 1.690052 8.364488 6.601935 4.428354 4.330536 24 C 2.555302 8.505847 6.069612 4.887230 4.829497 25 C 3.984869 9.724823 7.068440 6.342533 6.261037 26 C 4.674189 10.799407 8.418850 7.288947 7.175986 27 C 6.048751 11.969285 9.429437 8.624456 8.503462 28 C 6.750449 12.172631 9.283162 9.111494 9.006349 29 C 6.299907 11.236361 8.081227 8.380440 8.302895 30 C 4.993987 9.984990 6.883294 7.000249 6.938595 31 C 8.172998 13.478359 10.524961 10.534154 10.421678 32 H 8.281905 5.310180 5.160963 5.578155 6.049691 33 H 5.085791 5.648862 5.461337 2.696952 3.362090 34 H 4.721145 2.551192 4.517277 2.425969 1.986817 35 H 8.016628 2.593563 4.534793 6.083765 5.787699 36 H 3.753036 6.102643 2.208994 3.368145 3.633177 37 H 2.421021 9.124261 7.665419 5.199531 5.056586 38 H 4.384007 10.835774 8.799803 7.132096 7.007877 39 H 6.734828 12.824400 10.452359 9.407459 9.271541 40 H 7.131416 11.590169 8.212785 9.008862 8.943956 41 H 4.942082 9.313924 5.943863 6.566398 6.536904 42 H 4.922906 6.214560 2.327437 3.293059 4.054656 43 H 3.968049 6.627510 3.891377 2.490086 3.436594 6 7 8 9 10 6 N 0.000000 7 N 2.259058 0.000000 8 N 2.184281 1.351394 0.000000 9 N 7.974418 6.879037 6.040326 0.000000 10 N 15.541796 14.286091 13.536721 7.584295 0.000000 11 C 1.357510 1.316787 2.076760 7.940125 15.440285 12 C 1.315764 2.205701 1.345665 6.810281 14.351687 13 C 3.584025 2.421747 1.437812 4.703509 12.133331 14 C 4.255163 3.338894 2.455308 3.765423 11.340037 15 C 4.238831 3.165463 2.849661 4.616955 12.004318 16 C 4.108191 3.689563 3.427783 5.548012 12.853066 17 C 4.707680 4.247416 4.376302 6.592669 13.642740 18 C 5.415632 4.435741 4.862239 6.832545 13.612984 19 C 5.459034 3.961833 4.427997 6.114278 12.849291 20 C 4.904379 3.285439 3.448838 5.019308 12.063579 21 C 5.695825 4.534768 3.753685 2.374247 9.904368 22 C 6.711127 5.799139 4.863010 1.335828 8.877641 23 C 8.500432 7.969999 6.862312 2.299885 7.750567 24 C 8.871256 7.989274 7.030799 1.340654 6.842226 25 C 10.288748 9.284821 8.388580 2.432668 5.374177 26 C 11.309806 10.462996 9.482710 3.708863 4.818763 27 C 12.620543 11.673678 10.743520 4.846348 3.499141 28 C 13.000285 11.836959 11.030982 5.046268 2.586864 29 C 12.128732 10.814385 10.111326 4.202631 3.503085 30 C 10.761163 9.499710 8.763781 2.821341 4.821474 31 C 14.401255 13.182317 12.410043 6.442507 1.158718 32 H 2.145581 2.092183 3.114969 8.855550 16.307118 33 H 2.144345 3.227579 2.127810 6.642720 14.104940 34 H 3.952383 4.091135 3.570741 5.754523 13.085391 35 H 6.226161 5.333013 5.869398 7.741120 14.257556 36 H 6.175031 4.658856 4.145576 2.549081 9.697425 37 H 9.241415 8.880266 7.717135 3.332180 7.687861 38 H 11.177325 10.536498 9.463390 4.063946 5.616823 39 H 13.433189 12.585786 11.605091 5.807128 3.477492 40 H 12.606012 11.144360 10.552081 4.838512 3.483958 41 H 10.139821 8.737324 8.109693 2.454475 5.639452 42 H 4.200672 2.486263 2.045090 4.782472 11.975738 43 H 4.004790 3.236583 2.078591 4.666570 11.941978 11 12 13 14 15 11 C 0.000000 12 C 2.084437 0.000000 13 C 3.453467 2.515639 0.000000 14 C 4.237725 3.203301 1.543477 0.000000 15 C 3.952156 3.586314 2.540896 1.563297 0.000000 16 C 4.043188 3.696031 3.549629 2.561536 1.394291 17 C 4.429579 4.636977 4.679308 3.828358 2.392036 18 C 4.796918 5.408644 5.066556 4.355362 2.792460 19 C 4.665253 5.283159 4.387391 3.831264 2.395131 20 C 4.234388 4.445842 3.129584 2.573405 1.390431 21 C 5.580304 4.613975 2.510585 1.468524 2.417334 22 C 6.775530 5.533681 3.598682 2.560041 3.594720 23 C 8.821788 7.250447 5.670167 4.725813 5.816284 24 C 8.984305 7.651589 5.716975 4.780738 5.730664 25 C 10.335760 9.075544 7.033603 6.144003 6.998176 26 C 11.465515 10.062602 8.149809 7.277708 8.207152 27 C 12.719172 11.380224 9.382340 8.532074 9.396712 28 C 12.955132 11.800452 9.640575 8.811602 9.543922 29 C 11.972261 10.977203 8.722396 7.906701 8.531824 30 C 10.635152 9.606956 7.384533 6.537288 7.205945 31 C 14.322460 13.207096 11.011211 10.203709 10.894793 32 H 1.077018 3.123504 4.436190 5.183914 4.688829 33 H 3.141129 1.076057 2.845640 3.322473 4.000131 34 H 4.243370 3.474786 3.778440 2.786214 2.171969 35 H 5.570901 6.356616 6.137605 5.433727 3.870480 36 H 5.826134 5.203382 2.912030 2.183831 2.662875 37 H 9.667259 7.985401 6.581301 5.669854 6.774183 38 H 11.459778 9.910485 8.188042 7.323567 8.346729 39 H 13.599618 12.175455 10.260486 9.418776 10.327990 40 H 12.341210 11.502253 9.172485 8.397352 8.899917 41 H 9.906453 9.041967 6.746767 5.922047 6.466733 42 H 3.735410 3.332568 1.083584 2.172292 2.846589 43 H 4.123334 2.791412 1.088527 2.146697 3.470712 16 17 18 19 20 16 C 0.000000 17 C 1.383218 0.000000 18 C 2.426819 1.395005 0.000000 19 C 2.766459 2.370252 1.372862 0.000000 20 C 2.396520 2.732306 2.382478 1.360228 0.000000 21 C 3.540176 4.676340 4.974466 4.246739 2.979643 22 C 4.472484 5.646718 6.064590 5.451384 4.267680 23 C 6.403287 7.595966 8.191588 7.743792 6.631639 24 C 6.511708 7.599856 7.964668 7.351898 6.274556 25 C 7.810360 8.809220 9.052508 8.381436 7.380344 26 C 8.930997 9.965763 10.301880 9.698642 8.690059 27 C 10.150500 11.122311 11.366757 10.721613 9.768469 28 C 10.383729 11.254346 11.328015 10.592795 9.719233 29 C 9.443201 10.249884 10.209455 9.405230 8.572134 30 C 8.122263 8.986598 9.015252 8.227524 7.326575 31 C 11.740571 12.563002 12.574753 11.821493 10.999750 32 H 4.681330 4.777191 4.971348 4.923628 4.757697 33 H 4.033241 5.127071 6.056972 5.986681 5.063039 34 H 1.079101 2.123215 3.389755 3.843802 3.391025 35 H 3.388375 2.139210 1.084526 2.167361 3.379733 36 H 3.944284 4.863322 4.851978 3.891947 2.678764 37 H 7.254621 8.451219 9.125322 8.749275 7.655091 38 H 8.975689 10.078656 10.552852 10.035175 8.985261 39 H 11.031282 12.026993 12.331323 11.727451 10.763833 40 H 9.856128 10.565020 10.384183 9.518832 8.775194 41 H 7.454301 8.250865 8.166801 7.307618 6.443736 42 H 4.061335 5.011803 5.103530 4.177754 2.932276 43 H 4.392451 5.618052 6.104441 5.448475 4.159938 21 22 23 24 25 21 C 0.000000 22 C 1.382825 0.000000 23 C 3.793035 2.425033 0.000000 24 C 3.527405 2.222021 1.393115 0.000000 25 C 4.798574 3.597958 2.544307 1.468283 0.000000 26 C 6.015039 4.722029 3.012384 2.501616 1.397126 27 C 7.207960 5.974589 4.393093 3.767488 2.414540 28 C 7.398565 6.315926 5.202677 4.255386 2.787317 29 C 6.453390 5.531619 4.953048 3.747518 2.414460 30 C 5.091461 4.150599 3.779914 2.472142 1.397675 31 C 8.775957 7.728012 6.605691 5.683514 4.215462 32 H 6.484191 7.728416 9.833359 9.944571 11.271558 33 H 4.653198 5.332318 6.744766 7.321316 8.770740 34 H 3.867009 4.577253 6.213302 6.551027 7.915364 35 H 5.998912 7.045088 9.116417 8.856014 9.880035 36 H 1.080504 2.085884 4.455175 3.865675 4.915635 37 H 4.835816 3.483720 1.076972 2.223988 2.929046 38 H 6.196755 4.835497 2.706502 2.735154 2.157721 39 H 8.141759 6.862363 5.047390 4.641311 3.394984 40 H 6.931037 6.170201 5.894851 4.613006 3.395210 41 H 4.456871 3.756225 4.048088 2.657633 2.139977 42 H 2.695352 3.896859 6.108443 5.917584 7.108333 43 H 2.832605 3.576376 5.317492 5.502840 6.822998 26 27 28 29 30 26 C 0.000000 27 C 1.382035 0.000000 28 C 2.404001 1.397495 0.000000 29 C 2.783004 2.421319 1.397700 0.000000 30 C 2.410499 2.783389 2.404165 1.381727 0.000000 31 C 3.708796 2.445703 1.428147 2.448107 3.710288 32 H 12.435375 13.669016 13.850524 12.821040 11.501508 33 H 9.645794 10.994500 11.532414 10.818029 9.445479 34 H 8.921896 10.197390 10.571087 9.743361 8.401924 35 H 11.125253 12.142566 12.049074 10.913949 9.776223 36 H 6.239668 7.306163 7.292232 6.200662 4.906405 37 H 2.878592 4.208540 5.252175 5.286932 4.299233 38 H 1.080668 2.125146 3.377189 3.863582 3.396196 39 H 2.141969 1.080049 2.149792 3.398608 3.863415 40 H 3.863159 3.398522 2.149807 1.080178 2.141855 41 H 3.384334 3.863093 3.387746 2.141900 1.079801 42 H 8.305802 9.452736 9.564156 8.548794 7.265902 43 H 7.825845 9.078091 9.441937 8.634240 7.309191 31 32 33 34 35 31 C 0.000000 32 H 15.201166 0.000000 33 H 12.951881 4.152184 0.000000 34 H 11.955251 4.964251 3.560725 0.000000 35 H 13.251102 5.579638 7.024142 4.254083 0.000000 36 H 8.606784 6.629522 5.416629 4.505783 5.822571 37 H 6.582866 10.696236 7.375467 6.956324 10.033574 38 H 4.568867 12.464615 9.388423 8.837387 11.406395 39 H 2.663615 14.570576 11.724448 11.010647 13.108416 40 H 2.667043 13.135327 11.430816 10.256622 11.029488 41 H 4.586999 10.725051 8.990064 7.847379 8.914838 42 H 10.885326 4.574227 3.829847 4.517606 6.137535 43 H 10.816962 5.148439 2.784121 4.424753 7.181986 36 37 38 39 40 36 H 0.000000 37 H 5.529372 0.000000 38 H 6.592578 2.209896 0.000000 39 H 8.304796 4.652898 2.449318 0.000000 40 H 6.521694 6.307818 4.943704 4.288407 0.000000 41 H 4.095541 4.776701 4.284276 4.943136 2.476075 42 H 2.678931 7.081435 8.471496 10.381564 8.886900 43 H 3.385866 6.143137 7.773424 9.895050 9.165704 41 42 43 41 H 0.000000 42 H 6.528458 0.000000 43 H 6.793455 1.780319 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3366380 0.0584630 0.0557306 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.4823202415 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.4470742590 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-47478.chk" B after Tr= -0.000048 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= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1741. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 3308 2647. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1741. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3134 508. Error on total polarization charges = 0.00602 SCF Done: E(RPW6B95D3) = -1756.79213802 A.U. after 4 cycles NFock= 4 Conv=0.82D-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 -0.000000499 -0.000000205 -0.000000302 2 9 -0.000000909 0.000001190 0.000000478 3 9 0.000000595 -0.000000044 0.000000111 4 8 -0.000000830 -0.000000157 -0.000000183 5 1 -0.000000876 0.000000240 -0.000000046 6 7 -0.000001344 -0.000000446 -0.000000423 7 7 -0.000000563 -0.000000416 -0.000000661 8 7 -0.000000640 -0.000000575 -0.000000350 9 7 0.000000365 0.000000038 -0.000000012 10 7 0.000001999 0.000000171 0.000000610 11 6 -0.000000885 -0.000000421 -0.000000392 12 6 -0.000001199 -0.000000754 -0.000000745 13 6 -0.000000518 -0.000000646 -0.000000317 14 6 -0.000000263 -0.000000044 -0.000000305 15 6 -0.000000420 0.000000085 -0.000000009 16 6 -0.000000739 0.000000649 0.000000054 17 6 -0.000000511 0.000001192 0.000000353 18 6 -0.000000022 0.000000919 0.000000645 19 6 -0.000000092 -0.000000156 -0.000000012 20 6 -0.000000177 0.000000329 -0.000000049 21 6 0.000000038 -0.000000121 -0.000000274 22 6 -0.000000166 -0.000000020 0.000000066 23 6 -0.000000285 -0.000000048 0.000000040 24 6 0.000000210 -0.000000095 0.000000165 25 6 0.000000597 -0.000000058 0.000000162 26 6 0.000000491 -0.000000013 0.000000134 27 6 0.000000834 0.000000095 0.000000208 28 6 0.000001300 0.000000124 0.000000474 29 6 0.000001450 0.000000062 0.000000467 30 6 0.000001097 0.000000088 0.000000270 31 6 0.000001820 -0.000000021 0.000000105 32 1 -0.000000910 -0.000000464 -0.000000391 33 1 -0.000001384 -0.000000522 -0.000000559 34 1 -0.000001026 0.000000537 0.000000063 35 1 0.000000003 0.000000998 0.000000689 36 1 0.000000368 -0.000000046 0.000000036 37 1 -0.000000422 -0.000000095 -0.000000062 38 1 0.000000131 -0.000000058 0.000000004 39 1 0.000000784 0.000000011 0.000000153 40 1 0.000001849 0.000000107 0.000000434 41 1 0.000001199 0.000000080 0.000000249 42 1 -0.000000003 -0.000000647 -0.000000370 43 1 -0.000000447 -0.000000842 -0.000000505 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001999 RMS 0.000000605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000684 RMS 0.000000089 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= 4.09D-12 DEPred=-1.25D-11 R=-3.27D-01 Trust test=-3.27D-01 RLast= 1.31D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 0 0 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 Eigenvalues --- 0.00066 0.00389 0.00541 0.00674 0.01108 Eigenvalues --- 0.01205 0.01452 0.01520 0.01619 0.01843 Eigenvalues --- 0.01855 0.01887 0.01979 0.02092 0.02120 Eigenvalues --- 0.02124 0.02126 0.02182 0.02188 0.02215 Eigenvalues --- 0.02229 0.02233 0.02254 0.02259 0.02293 Eigenvalues --- 0.02312 0.02376 0.02434 0.02508 0.02523 Eigenvalues --- 0.02584 0.03436 0.04351 0.05360 0.05450 Eigenvalues --- 0.05619 0.06233 0.06386 0.07251 0.07471 Eigenvalues --- 0.08104 0.08139 0.09305 0.12803 0.13382 Eigenvalues --- 0.15409 0.15735 0.15844 0.15914 0.15988 Eigenvalues --- 0.16001 0.16007 0.16010 0.16046 0.16135 Eigenvalues --- 0.16283 0.16617 0.19935 0.21635 0.22052 Eigenvalues --- 0.22850 0.23068 0.23349 0.23444 0.23659 Eigenvalues --- 0.23948 0.24287 0.24806 0.24918 0.24938 Eigenvalues --- 0.25198 0.25833 0.25898 0.26322 0.26676 Eigenvalues --- 0.27606 0.31436 0.32934 0.34220 0.34776 Eigenvalues --- 0.34929 0.35447 0.35501 0.35809 0.35866 Eigenvalues --- 0.35887 0.35952 0.35997 0.36100 0.36292 Eigenvalues --- 0.36455 0.36554 0.37108 0.38491 0.39931 Eigenvalues --- 0.40674 0.41285 0.41847 0.42408 0.43017 Eigenvalues --- 0.43865 0.44782 0.45081 0.46136 0.46257 Eigenvalues --- 0.46768 0.47260 0.47532 0.47793 0.49469 Eigenvalues --- 0.49956 0.51666 0.52344 0.52795 0.53772 Eigenvalues --- 0.53839 0.54475 0.54739 0.56550 0.57102 Eigenvalues --- 0.61011 0.67478 1.28724 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 106 105 104 103 102 101 100 99 98 97 RFO step: Lambda=-8.16535758D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.32089 0.67911 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002777 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34424 0.00000 0.00000 -0.00000 0.00000 3.34424 R2 3.19374 0.00000 0.00000 -0.00000 0.00000 3.19374 R3 2.53761 -0.00000 -0.00000 -0.00000 -0.00000 2.53761 R4 2.57882 0.00000 -0.00000 0.00000 0.00000 2.57882 R5 1.82276 -0.00000 -0.00000 -0.00000 -0.00000 1.82276 R6 2.66387 0.00000 0.00000 -0.00000 0.00000 2.66387 R7 2.56532 0.00000 0.00000 -0.00000 0.00000 2.56532 R8 2.48643 -0.00000 -0.00000 0.00000 -0.00000 2.48643 R9 2.55376 0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48837 -0.00000 -0.00000 0.00000 -0.00000 2.48837 R11 2.54294 0.00000 0.00000 -0.00000 0.00000 2.54294 R12 2.71707 0.00000 0.00000 0.00000 0.00000 2.71707 R13 2.52435 0.00000 -0.00000 -0.00000 -0.00000 2.52435 R14 2.53347 0.00000 0.00000 -0.00000 0.00000 2.53347 R15 2.18966 0.00000 0.00000 -0.00000 0.00000 2.18966 R16 2.03527 -0.00000 -0.00000 0.00000 -0.00000 2.03527 R17 2.03345 -0.00000 -0.00000 0.00000 -0.00000 2.03345 R18 2.91675 -0.00000 0.00000 -0.00000 -0.00000 2.91675 R19 2.04768 0.00000 -0.00000 -0.00000 -0.00000 2.04768 R20 2.05702 0.00000 0.00000 -0.00000 0.00000 2.05702 R21 2.95420 0.00000 -0.00000 0.00000 0.00000 2.95420 R22 2.77511 0.00000 0.00000 -0.00000 0.00000 2.77511 R23 2.63483 -0.00000 -0.00000 0.00000 0.00000 2.63483 R24 2.62753 -0.00000 -0.00000 0.00000 0.00000 2.62753 R25 2.61390 -0.00000 -0.00000 -0.00000 -0.00000 2.61390 R26 2.03921 -0.00000 -0.00000 0.00000 -0.00000 2.03921 R27 2.63618 -0.00000 -0.00000 0.00000 -0.00000 2.63618 R28 2.59433 -0.00000 -0.00000 0.00000 -0.00000 2.59433 R29 2.04946 -0.00000 -0.00000 0.00000 -0.00000 2.04946 R30 2.57046 -0.00000 -0.00000 0.00000 -0.00000 2.57046 R31 2.61316 0.00000 0.00000 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0.00000 0.00000 0.00000 -0.00583 D95 -0.00119 0.00000 0.00000 -0.00000 0.00000 -0.00119 D96 3.14154 0.00000 0.00000 -0.00000 0.00000 3.14154 D97 3.13796 0.00000 0.00000 0.00000 0.00000 3.13796 D98 -0.00250 0.00000 0.00000 -0.00000 0.00000 -0.00250 D99 0.00142 0.00000 -0.00000 0.00000 -0.00000 0.00142 D100 -3.14100 0.00000 0.00000 -0.00000 -0.00000 -3.14100 D101 -3.14131 0.00000 -0.00000 0.00000 0.00000 -3.14131 D102 -0.00054 0.00000 0.00000 0.00000 0.00000 -0.00054 D103 0.00073 -0.00000 -0.00000 -0.00000 -0.00000 0.00073 D104 3.14114 0.00000 0.00000 -0.00000 -0.00000 3.14114 D105 -3.14003 -0.00000 -0.00000 0.00000 -0.00000 -3.14003 D106 0.00038 0.00000 -0.00000 -0.00000 -0.00000 0.00038 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000171 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-3.087845D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230423 5.330084 7.763597 2 9 0 -0.203582 7.355429 1.467820 3 9 0 3.054933 10.102380 4.835541 4 8 0 2.795746 5.892481 5.092402 5 1 0 1.848586 5.713661 5.056488 6 7 0 4.825374 6.250011 1.486282 7 7 0 4.794778 8.246446 2.543001 8 7 0 4.713263 7.233242 3.433529 9 7 0 1.924309 7.702739 8.770838 10 7 0 -0.168178 9.200035 15.905340 11 6 0 4.864255 7.603938 1.395707 12 6 0 4.719670 6.055153 2.783236 13 6 0 4.478087 7.503269 4.826038 14 6 0 2.992694 7.285280 5.184378 15 6 0 2.086295 8.055939 4.170266 16 6 0 1.291248 7.347092 3.270552 17 6 0 0.557312 8.048032 2.330705 18 6 0 0.529598 9.442642 2.312424 19 6 0 1.357715 10.111256 3.179562 20 6 0 2.140999 9.441472 4.067298 21 6 0 2.641615 7.810411 6.510102 22 6 0 2.259320 7.094469 7.629693 23 6 0 1.765549 5.490818 9.380487 24 6 0 1.654981 6.829083 9.751419 25 6 0 1.266452 7.316554 11.080808 26 6 0 1.070456 6.442317 12.152841 27 6 0 0.701232 6.922705 13.394985 28 6 0 0.523251 8.296111 13.582258 29 6 0 0.719717 9.179047 12.516711 30 6 0 1.088511 8.688659 11.278696 31 6 0 0.141664 8.795877 14.864532 32 1 0 4.952237 8.129954 0.460007 33 1 0 4.647785 5.110995 3.294408 34 1 0 1.281012 6.268621 3.235138 35 1 0 -0.185325 9.941261 1.667085 36 1 0 2.660967 8.883477 6.635186 37 1 0 1.585628 4.618595 9.986065 38 1 0 1.211402 5.378265 12.027258 39 1 0 0.551798 6.243775 14.221562 40 1 0 0.581636 10.239933 12.665841 41 1 0 1.242859 9.360577 10.447629 42 1 0 4.763425 8.531821 5.012633 43 1 0 5.075302 6.832096 5.440654 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.047213 0.000000 3 F 5.659341 5.431870 0.000000 4 O 2.787681 4.926842 4.225683 0.000000 5 H 2.760682 4.448071 4.556857 0.964561 0.000000 6 N 6.854540 5.149047 5.403031 4.153471 4.679243 7 N 6.506589 5.189752 3.424513 4.004587 4.627382 8 N 5.341909 5.296631 3.598284 2.868164 3.626223 9 N 2.595714 7.614631 4.745856 4.191340 4.214090 10 N 9.328333 14.554924 11.564736 11.689500 11.572369 11 C 7.256549 5.074438 4.620424 4.568738 5.105754 12 C 5.614808 5.259225 4.833565 3.010015 3.677963 13 C 4.289986 5.763464 2.963247 2.344325 3.189056 14 C 3.325090 4.902439 2.839298 1.409658 1.948159 15 C 4.512548 3.610743 2.359825 2.456462 2.515584 16 C 5.013764 2.341886 3.626484 2.774625 2.483605 17 C 6.301021 1.342844 4.090558 4.157398 3.813997 18 C 7.037132 2.367988 3.630247 5.046518 4.814034 19 C 6.680913 3.600318 2.371265 4.850252 4.806521 20 C 5.529388 4.075037 1.364651 3.751648 3.867891 21 C 2.809333 5.807475 2.868468 2.389997 2.671750 22 C 1.769695 6.640983 4.181843 2.858386 2.949019 23 C 1.690052 8.364481 6.601935 4.428354 4.330533 24 C 2.555302 8.505840 6.069613 4.887230 4.829495 25 C 3.984870 9.724816 7.068440 6.342533 6.261036 26 C 4.674190 10.799381 8.418853 7.288947 7.175977 27 C 6.048752 11.969261 9.429439 8.624456 8.503454 28 C 6.750450 12.172624 9.283161 9.111495 9.006348 29 C 6.299908 11.236372 8.081222 8.380440 8.302901 30 C 4.993987 9.985004 6.883289 7.000250 6.938602 31 C 8.173000 13.478353 10.524959 10.534154 10.421678 32 H 8.281906 5.310183 5.160962 5.578155 6.049691 33 H 5.085793 5.648864 5.461336 2.696952 3.362090 34 H 4.721141 2.551192 4.517277 2.425970 1.986817 35 H 8.016623 2.593563 4.534793 6.083765 5.787698 36 H 3.753036 6.102642 2.208995 3.368145 3.633178 37 H 2.421020 9.124255 7.665419 5.199530 5.056584 38 H 4.384008 10.835732 8.799810 7.132096 7.007862 39 H 6.734829 12.824364 10.452363 9.407459 9.271529 40 H 7.131417 11.590194 8.212777 9.008862 8.943967 41 H 4.942083 9.313956 5.943855 6.566399 6.536918 42 H 4.922908 6.214560 2.327437 3.293059 4.054656 43 H 3.968053 6.627511 3.891376 2.490086 3.436593 6 7 8 9 10 6 N 0.000000 7 N 2.259058 0.000000 8 N 2.184281 1.351394 0.000000 9 N 7.974419 6.879038 6.040328 0.000000 10 N 15.541797 14.286090 13.536721 7.584294 0.000000 11 C 1.357510 1.316787 2.076760 7.940126 15.440284 12 C 1.315764 2.205701 1.345666 6.810283 14.351688 13 C 3.584025 2.421747 1.437812 4.703511 12.133331 14 C 4.255163 3.338894 2.455308 3.765423 11.340037 15 C 4.238832 3.165464 2.849661 4.616953 12.004315 16 C 4.108194 3.689565 3.427785 5.548008 12.853062 17 C 4.707683 4.247417 4.376303 6.592664 13.642734 18 C 5.415635 4.435743 4.862240 6.832540 13.612977 19 C 5.459036 3.961834 4.427998 6.114274 12.849284 20 C 4.904379 3.285439 3.448838 5.019306 12.063575 21 C 5.695825 4.534769 3.753685 2.374247 9.904367 22 C 6.711128 5.799140 4.863012 1.335828 8.877640 23 C 8.500434 7.970001 6.862315 2.299885 7.750568 24 C 8.871258 7.989276 7.030802 1.340654 6.842227 25 C 10.288750 9.284822 8.388582 2.432668 5.374177 26 C 11.309814 10.463005 9.482722 3.708864 4.818763 27 C 12.620549 11.673686 10.743529 4.846349 3.499141 28 C 13.000286 11.836959 11.030983 5.046268 2.586864 29 C 12.128728 10.814377 10.111318 4.202629 3.503085 30 C 10.761158 9.499702 8.763773 2.821338 4.821474 31 C 14.401256 13.182317 12.410044 6.442506 1.158718 32 H 2.145581 2.092183 3.114969 8.855551 16.307116 33 H 2.144345 3.227579 2.127810 6.642721 14.104941 34 H 3.952385 4.091136 3.570742 5.754520 13.085388 35 H 6.226164 5.333015 5.869399 7.741114 14.257546 36 H 6.175032 4.658856 4.145576 2.549081 9.697424 37 H 9.241417 8.880267 7.717137 3.332180 7.687864 38 H 11.177339 10.536516 9.463411 4.063949 5.616822 39 H 13.433199 12.585799 11.605106 5.807129 3.477492 40 H 12.606004 11.144345 10.552066 4.838509 3.483958 41 H 10.139811 8.737308 8.109676 2.454471 5.639452 42 H 4.200672 2.486263 2.045090 4.782475 11.975737 43 H 4.004790 3.236583 2.078591 4.666573 11.941980 11 12 13 14 15 11 C 0.000000 12 C 2.084437 0.000000 13 C 3.453467 2.515639 0.000000 14 C 4.237725 3.203301 1.543477 0.000000 15 C 3.952157 3.586315 2.540896 1.563297 0.000000 16 C 4.043191 3.696033 3.549630 2.561537 1.394291 17 C 4.429582 4.636979 4.679309 3.828358 2.392036 18 C 4.796921 5.408646 5.066557 4.355362 2.792459 19 C 4.665255 5.283161 4.387391 3.831264 2.395131 20 C 4.234389 4.445842 3.129584 2.573405 1.390431 21 C 5.580305 4.613976 2.510586 1.468524 2.417333 22 C 6.775531 5.533682 3.598684 2.560041 3.594718 23 C 8.821789 7.250450 5.670170 4.725813 5.816281 24 C 8.984307 7.651592 5.716978 4.780738 5.730662 25 C 10.335761 9.075546 7.033605 6.144003 6.998173 26 C 11.465523 10.062612 8.149823 7.277710 8.207144 27 C 12.719179 11.380232 9.382352 8.532076 9.396704 28 C 12.955132 11.800453 9.640577 8.811601 9.543919 29 C 11.972255 10.977198 8.722387 7.906699 8.531826 30 C 10.635146 9.606951 7.384522 6.537285 7.205948 31 C 14.322460 13.207097 11.011211 10.203708 10.894789 32 H 1.077018 3.123504 4.436190 5.183914 4.688830 33 H 3.141129 1.076057 2.845640 3.322474 4.000132 34 H 4.243372 3.474788 3.778441 2.786214 2.171969 35 H 5.570905 6.356619 6.137605 5.433727 3.870479 36 H 5.826134 5.203383 2.912030 2.183831 2.662874 37 H 9.667260 7.985402 6.581302 5.669854 6.774180 38 H 11.459792 9.910502 8.188067 7.323572 8.346718 39 H 13.599628 12.175468 10.260504 9.418779 10.327980 40 H 12.341200 11.502242 9.172468 8.397348 8.899922 41 H 9.906441 9.041955 6.746745 5.922042 6.466742 42 H 3.735410 3.332568 1.083584 2.172291 2.846590 43 H 4.123334 2.791412 1.088527 2.146697 3.470712 16 17 18 19 20 16 C 0.000000 17 C 1.383217 0.000000 18 C 2.426819 1.395005 0.000000 19 C 2.766459 2.370252 1.372862 0.000000 20 C 2.396520 2.732306 2.382478 1.360228 0.000000 21 C 3.540175 4.676339 4.974465 4.246738 2.979642 22 C 4.472481 5.646715 6.064586 5.451381 4.267678 23 C 6.403282 7.595960 8.191582 7.743788 6.631637 24 C 6.511703 7.599850 7.964662 7.351894 6.274554 25 C 7.810355 8.809214 9.052501 8.381431 7.380341 26 C 8.930982 9.965742 10.301859 9.698627 8.690052 27 C 10.150486 11.122291 11.366737 10.721599 9.768462 28 C 10.383725 11.254340 11.328007 10.592788 9.719229 29 C 9.443207 10.249892 10.209462 9.405233 8.572134 30 C 8.122271 8.986608 9.015260 8.227529 7.326576 31 C 11.740567 12.562996 12.574746 11.821486 10.999745 32 H 4.681333 4.777194 4.971352 4.923630 4.757698 33 H 4.033242 5.127073 6.056974 5.986682 5.063039 34 H 1.079101 2.123215 3.389754 3.843802 3.391025 35 H 3.388375 2.139210 1.084526 2.167361 3.379733 36 H 3.944283 4.863321 4.851977 3.891947 2.678764 37 H 7.254617 8.451214 9.125316 8.749271 7.655089 38 H 8.975665 10.078623 10.552821 10.035155 8.985252 39 H 11.031261 12.026964 12.331294 11.727432 10.763823 40 H 9.856142 10.565039 10.384201 9.518841 8.775197 41 H 7.454320 8.250891 8.166825 7.307633 6.443742 42 H 4.061335 5.011804 5.103530 4.177754 2.932276 43 H 4.392451 5.618053 6.104441 5.448475 4.159938 21 22 23 24 25 21 C 0.000000 22 C 1.382825 0.000000 23 C 3.793035 2.425033 0.000000 24 C 3.527406 2.222022 1.393115 0.000000 25 C 4.798575 3.597958 2.544308 1.468283 0.000000 26 C 6.015042 4.722031 3.012384 2.501616 1.397126 27 C 7.207962 5.974590 4.393093 3.767489 2.414540 28 C 7.398565 6.315925 5.202678 4.255386 2.787317 29 C 6.453387 5.531618 4.953050 3.747518 2.414461 30 C 5.091458 4.150598 3.779916 2.472142 1.397675 31 C 8.775956 7.728012 6.605693 5.683514 4.215462 32 H 6.484191 7.728417 9.833361 9.944572 11.271559 33 H 4.653199 5.332320 6.744769 7.321318 8.770743 34 H 3.867008 4.577251 6.213298 6.551023 7.915359 35 H 5.998910 7.045084 9.116410 8.856006 9.880026 36 H 1.080504 2.085884 4.455175 3.865676 4.915635 37 H 4.835816 3.483720 1.076972 2.223988 2.929047 38 H 6.196761 4.835501 2.706500 2.735155 2.157721 39 H 8.141762 6.862365 5.047390 4.641311 3.394984 40 H 6.931032 6.170199 5.894853 4.613006 3.395210 41 H 4.456865 3.756222 4.048090 2.657633 2.139977 42 H 2.695353 3.896861 6.108446 5.917587 7.108336 43 H 2.832606 3.576379 5.317497 5.502845 6.823003 26 27 28 29 30 26 C 0.000000 27 C 1.382035 0.000000 28 C 2.404001 1.397495 0.000000 29 C 2.783004 2.421319 1.397700 0.000000 30 C 2.410499 2.783389 2.404165 1.381727 0.000000 31 C 3.708796 2.445702 1.428146 2.448107 3.710288 32 H 12.435382 13.669021 13.850524 12.821035 11.501503 33 H 9.645805 10.994509 11.532416 10.818024 9.445474 34 H 8.921880 10.197375 10.571084 9.743369 8.401933 35 H 11.125227 12.142541 12.049064 10.913957 9.776233 36 H 6.239672 7.306166 7.292231 6.200657 4.906399 37 H 2.878591 4.208541 5.252179 5.286937 4.299238 38 H 1.080668 2.125146 3.377189 3.863581 3.396197 39 H 2.141969 1.080049 2.149792 3.398608 3.863415 40 H 3.863159 3.398522 2.149807 1.080178 2.141855 41 H 3.384334 3.863093 3.387746 2.141899 1.079801 42 H 8.305819 9.452750 9.564157 8.548781 7.265889 43 H 7.825866 9.078109 9.441940 8.634228 7.309177 31 32 33 34 35 31 C 0.000000 32 H 15.201165 0.000000 33 H 12.951883 4.152184 0.000000 34 H 11.955248 4.964253 3.560727 0.000000 35 H 13.251092 5.579643 7.024144 4.254083 0.000000 36 H 8.606782 6.629522 5.416629 4.505782 5.822569 37 H 6.582870 10.696236 7.375469 6.956320 10.033567 38 H 4.568866 12.464627 9.388442 8.837361 11.406356 39 H 2.663615 14.570584 11.724462 11.010626 13.108381 40 H 2.667043 13.135317 11.430806 10.256637 11.029508 41 H 4.586999 10.725041 8.990052 7.847399 8.914867 42 H 10.885326 4.574227 3.829846 4.517607 6.137535 43 H 10.816964 5.148439 2.784121 4.424754 7.181986 36 37 38 39 40 36 H 0.000000 37 H 5.529372 0.000000 38 H 6.592585 2.209890 0.000000 39 H 8.304800 4.652897 2.449317 0.000000 40 H 6.521686 6.307824 4.943703 4.288407 0.000000 41 H 4.095531 4.776707 4.284276 4.943135 2.476075 42 H 2.678931 7.081438 8.471525 10.381586 8.886878 43 H 3.385865 6.143140 7.773461 9.895077 9.165681 41 42 43 41 H 0.000000 42 H 6.528430 0.000000 43 H 6.793425 1.780319 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3366377 0.0584630 0.0557307 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.4823405338 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.4470945537 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-47478.chk" B after Tr= 0.000039 -0.000023 0.000013 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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 102. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 3044 2918. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 102. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 3139 3018. Error on total polarization charges = 0.00602 SCF Done: E(RPW6B95D3) = -1756.79213802 A.U. after 6 cycles NFock= 6 Conv=0.18D-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 -0.000000541 -0.000000125 -0.000000246 2 9 -0.000000951 0.000001172 0.000000434 3 9 0.000000387 -0.000000195 -0.000000054 4 8 -0.000000775 -0.000000106 -0.000000228 5 1 -0.000000946 0.000000234 -0.000000060 6 7 -0.000001339 -0.000000463 -0.000000514 7 7 -0.000000531 -0.000000544 -0.000000434 8 7 -0.000000676 -0.000000584 -0.000000431 9 7 0.000000359 0.000000059 0.000000078 10 7 0.000002019 0.000000140 0.000000529 11 6 -0.000000922 -0.000000453 -0.000000462 12 6 -0.000001194 -0.000000547 -0.000000551 13 6 -0.000000387 -0.000000613 -0.000000434 14 6 -0.000000363 -0.000000129 -0.000000243 15 6 -0.000000387 0.000000338 -0.000000048 16 6 -0.000000713 0.000000549 0.000000116 17 6 -0.000000612 0.000000901 0.000000300 18 6 -0.000000063 0.000001001 0.000000533 19 6 0.000000150 -0.000000053 0.000000287 20 6 0.000000045 0.000000425 0.000000081 21 6 0.000000045 -0.000000106 -0.000000168 22 6 -0.000000081 -0.000000119 -0.000000039 23 6 -0.000000278 -0.000000057 -0.000000006 24 6 0.000000200 -0.000000097 0.000000133 25 6 0.000000618 0.000000005 0.000000123 26 6 0.000000515 -0.000000011 0.000000118 27 6 0.000000883 -0.000000000 0.000000198 28 6 0.000001342 0.000000078 0.000000336 29 6 0.000001446 0.000000093 0.000000333 30 6 0.000001080 0.000000052 0.000000255 31 6 0.000001714 0.000000109 0.000000436 32 1 -0.000000909 -0.000000453 -0.000000423 33 1 -0.000001392 -0.000000550 -0.000000579 34 1 -0.000001030 0.000000526 0.000000057 35 1 -0.000000095 0.000001063 0.000000590 36 1 0.000000367 -0.000000071 0.000000023 37 1 -0.000000431 -0.000000074 -0.000000068 38 1 0.000000172 -0.000000071 0.000000008 39 1 0.000000806 0.000000004 0.000000197 40 1 0.000001805 0.000000127 0.000000448 41 1 0.000001159 0.000000067 0.000000253 42 1 -0.000000028 -0.000000681 -0.000000362 43 1 -0.000000471 -0.000000841 -0.000000514 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002019 RMS 0.000000597 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000361 RMS 0.000000049 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= 1.64D-11 DEPred=-3.09D-11 R=-5.30D-01 Trust test=-5.30D-01 RLast= 9.23D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 0 0 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 Eigenvalues --- 0.00076 0.00369 0.00558 0.00672 0.01080 Eigenvalues --- 0.01190 0.01442 0.01523 0.01621 0.01843 Eigenvalues --- 0.01855 0.01886 0.01983 0.02092 0.02122 Eigenvalues --- 0.02123 0.02152 0.02182 0.02188 0.02212 Eigenvalues --- 0.02229 0.02233 0.02255 0.02260 0.02305 Eigenvalues --- 0.02312 0.02374 0.02436 0.02510 0.02523 Eigenvalues --- 0.02591 0.03444 0.04351 0.05344 0.05455 Eigenvalues --- 0.05627 0.06220 0.06398 0.07203 0.07499 Eigenvalues --- 0.08105 0.08129 0.09298 0.12810 0.13382 Eigenvalues --- 0.15374 0.15717 0.15854 0.15918 0.15986 Eigenvalues --- 0.16002 0.16007 0.16010 0.16040 0.16128 Eigenvalues --- 0.16268 0.16665 0.19890 0.21456 0.22054 Eigenvalues --- 0.22868 0.23069 0.23369 0.23439 0.23658 Eigenvalues --- 0.23959 0.24368 0.24807 0.24912 0.24937 Eigenvalues --- 0.25201 0.25854 0.25901 0.26323 0.26709 Eigenvalues --- 0.27633 0.31394 0.32977 0.34323 0.34667 Eigenvalues --- 0.34932 0.35430 0.35499 0.35796 0.35860 Eigenvalues --- 0.35884 0.35948 0.35996 0.36096 0.36292 Eigenvalues --- 0.36455 0.36565 0.37080 0.38374 0.39976 Eigenvalues --- 0.40487 0.41260 0.41856 0.42393 0.43016 Eigenvalues --- 0.43787 0.44679 0.45061 0.46140 0.46277 Eigenvalues --- 0.46807 0.47254 0.47510 0.47769 0.49473 Eigenvalues --- 0.49974 0.51695 0.52339 0.52843 0.53572 Eigenvalues --- 0.53826 0.54473 0.54693 0.56580 0.57069 Eigenvalues --- 0.60942 0.67461 1.28727 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 107 106 105 104 103 102 101 100 99 98 RFO step: Lambda=-1.52075568D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.88480 0.11520 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000453 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34424 0.00000 -0.00000 0.00000 0.00000 3.34424 R2 3.19374 0.00000 -0.00000 0.00000 0.00000 3.19374 R3 2.53761 -0.00000 0.00000 -0.00000 -0.00000 2.53761 R4 2.57882 -0.00000 -0.00000 -0.00000 -0.00000 2.57882 R5 1.82276 0.00000 0.00000 0.00000 0.00000 1.82276 R6 2.66387 0.00000 -0.00000 0.00000 0.00000 2.66387 R7 2.56532 0.00000 -0.00000 0.00000 0.00000 2.56532 R8 2.48643 -0.00000 0.00000 -0.00000 -0.00000 2.48643 R9 2.55376 0.00000 -0.00000 0.00000 0.00000 2.55376 R10 2.48837 -0.00000 0.00000 -0.00000 -0.00000 2.48837 R11 2.54294 0.00000 -0.00000 0.00000 0.00000 2.54294 R12 2.71707 0.00000 -0.00000 0.00000 0.00000 2.71707 R13 2.52435 0.00000 0.00000 0.00000 0.00000 2.52435 R14 2.53347 0.00000 -0.00000 0.00000 0.00000 2.53347 R15 2.18966 0.00000 -0.00000 0.00000 0.00000 2.18966 R16 2.03527 -0.00000 0.00000 -0.00000 -0.00000 2.03527 R17 2.03345 0.00000 0.00000 0.00000 0.00000 2.03345 R18 2.91675 0.00000 0.00000 0.00000 0.00000 2.91675 R19 2.04768 0.00000 0.00000 0.00000 0.00000 2.04768 R20 2.05702 0.00000 -0.00000 0.00000 0.00000 2.05702 R21 2.95420 0.00000 -0.00000 0.00000 0.00000 2.95420 R22 2.77511 0.00000 -0.00000 0.00000 0.00000 2.77511 R23 2.63483 -0.00000 -0.00000 -0.00000 -0.00000 2.63483 R24 2.62753 -0.00000 -0.00000 -0.00000 -0.00000 2.62753 R25 2.61390 -0.00000 0.00000 -0.00000 -0.00000 2.61390 R26 2.03921 0.00000 0.00000 0.00000 0.00000 2.03921 R27 2.63618 -0.00000 0.00000 -0.00000 -0.00000 2.63618 R28 2.59433 -0.00000 0.00000 -0.00000 -0.00000 2.59433 R29 2.04946 -0.00000 0.00000 -0.00000 -0.00000 2.04946 R30 2.57046 -0.00000 0.00000 -0.00000 -0.00000 2.57046 R31 2.61316 0.00000 -0.00000 0.00000 0.00000 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-0.00000 0.00000 -0.00000 -0.00119 D96 3.14154 0.00000 -0.00000 0.00000 0.00000 3.14154 D97 3.13796 -0.00000 -0.00000 -0.00000 -0.00000 3.13796 D98 -0.00250 -0.00000 -0.00000 0.00000 -0.00000 -0.00250 D99 0.00142 -0.00000 0.00000 -0.00000 0.00000 0.00142 D100 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D101 -3.14131 -0.00000 -0.00000 -0.00000 -0.00000 -3.14131 D102 -0.00054 -0.00000 -0.00000 -0.00000 -0.00000 -0.00054 D103 0.00073 0.00000 0.00000 -0.00000 0.00000 0.00073 D104 3.14114 0.00000 0.00000 0.00000 0.00000 3.14114 D105 -3.14003 0.00000 0.00000 -0.00000 -0.00000 -3.14003 D106 0.00038 -0.00000 0.00000 0.00000 0.00000 0.00038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000026 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-1.516305D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230420 5.330083 7.763597 2 9 0 -0.203578 7.355432 1.467814 3 9 0 3.054933 10.102380 4.835541 4 8 0 2.795743 5.892482 5.092401 5 1 0 1.848583 5.713662 5.056489 6 7 0 4.825375 6.250011 1.486283 7 7 0 4.794779 8.246445 2.543003 8 7 0 4.713262 7.233241 3.433531 9 7 0 1.924306 7.702738 8.770838 10 7 0 -0.168173 9.200035 15.905343 11 6 0 4.864257 7.603938 1.395709 12 6 0 4.719669 6.055152 2.783238 13 6 0 4.478085 7.503268 4.826039 14 6 0 2.992691 7.285280 5.184378 15 6 0 2.086294 8.055940 4.170264 16 6 0 1.291248 7.347094 3.270549 17 6 0 0.557315 8.048034 2.330700 18 6 0 0.529601 9.442644 2.312419 19 6 0 1.357717 10.111256 3.179559 20 6 0 2.141000 9.441473 4.067297 21 6 0 2.641611 7.810411 6.510102 22 6 0 2.259316 7.094468 7.629692 23 6 0 1.765547 5.490817 9.380487 24 6 0 1.654979 6.829082 9.751420 25 6 0 1.266452 7.316553 11.080809 26 6 0 1.070462 6.442317 12.152844 27 6 0 0.701240 6.922706 13.394988 28 6 0 0.523253 8.296111 13.582260 29 6 0 0.719711 9.179046 12.516711 30 6 0 1.088505 8.688658 11.278696 31 6 0 0.141667 8.795877 14.864534 32 1 0 4.952241 8.129953 0.460009 33 1 0 4.647783 5.110994 3.294409 34 1 0 1.281012 6.268623 3.235135 35 1 0 -0.185319 9.941264 1.667079 36 1 0 2.660963 8.883476 6.635186 37 1 0 1.585626 4.618594 9.986065 38 1 0 1.211414 5.378266 12.027262 39 1 0 0.551812 6.243776 14.221567 40 1 0 0.581626 10.239932 12.665839 41 1 0 1.242847 9.360575 10.447626 42 1 0 4.763424 8.531820 5.012635 43 1 0 5.075299 6.832094 5.440656 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.047217 0.000000 3 F 5.659342 5.431869 0.000000 4 O 2.787682 4.926842 4.225684 0.000000 5 H 2.760682 4.448074 4.556857 0.964561 0.000000 6 N 6.854540 5.149045 5.403031 4.153470 4.679245 7 N 6.506589 5.189751 3.424513 4.004587 4.627383 8 N 5.341909 5.296630 3.598284 2.868164 3.626225 9 N 2.595714 7.614635 4.745858 4.191340 4.214089 10 N 9.328333 14.554932 11.564737 11.689501 11.572369 11 C 7.256550 5.074437 4.620424 4.568738 5.105756 12 C 5.614808 5.259223 4.833565 3.010015 3.677965 13 C 4.289986 5.763463 2.963248 2.344325 3.189057 14 C 3.325090 4.902439 2.839298 1.409658 1.948159 15 C 4.512550 3.610743 2.359825 2.456462 2.515585 16 C 5.013767 2.341886 3.626484 2.774625 2.483607 17 C 6.301024 1.342844 4.090558 4.157398 3.813999 18 C 7.037136 2.367988 3.630247 5.046519 4.814036 19 C 6.680915 3.600317 2.371265 4.850251 4.806522 20 C 5.529390 4.075037 1.364651 3.751649 3.867892 21 C 2.809333 5.807476 2.868469 2.389997 2.671749 22 C 1.769695 6.640986 4.181845 2.858387 2.949018 23 C 1.690052 8.364487 6.601937 4.428355 4.330533 24 C 2.555302 8.505845 6.069615 4.887231 4.829495 25 C 3.984870 9.724822 7.068442 6.342534 6.261036 26 C 4.674190 10.799390 8.418855 7.288949 7.175978 27 C 6.048752 11.969270 9.429440 8.624457 8.503455 28 C 6.750450 12.172631 9.283162 9.111496 9.006348 29 C 6.299908 11.236376 8.081224 8.380441 8.302900 30 C 4.993987 9.985007 6.883291 7.000251 6.938600 31 C 8.173000 13.478360 10.524960 10.534155 10.421678 32 H 8.281907 5.310182 5.160962 5.578155 6.049693 33 H 5.085793 5.648863 5.461337 2.696952 3.362091 34 H 4.721144 2.551192 4.517277 2.425970 1.986819 35 H 8.016627 2.593563 4.534792 6.083765 5.787700 36 H 3.753036 6.102643 2.208996 3.368145 3.633177 37 H 2.421021 9.124261 7.665421 5.199531 5.056584 38 H 4.384009 10.835743 8.799811 7.132098 7.007864 39 H 6.734830 12.824375 10.452364 9.407460 9.271531 40 H 7.131417 11.590196 8.212779 9.008863 8.943965 41 H 4.942082 9.313956 5.943857 6.566399 6.536915 42 H 4.922907 6.214560 2.327437 3.293059 4.054656 43 H 3.968051 6.627511 3.891377 2.490086 3.436593 6 7 8 9 10 6 N 0.000000 7 N 2.259058 0.000000 8 N 2.184281 1.351394 0.000000 9 N 7.974419 6.879038 6.040327 0.000000 10 N 15.541797 14.286089 13.536720 7.584295 0.000000 11 C 1.357510 1.316787 2.076760 7.940127 15.440284 12 C 1.315764 2.205701 1.345666 6.810283 14.351687 13 C 3.584025 2.421748 1.437812 4.703511 12.133330 14 C 4.255163 3.338895 2.455308 3.765424 11.340037 15 C 4.238832 3.165464 2.849662 4.616955 12.004318 16 C 4.108193 3.689564 3.427784 5.548011 12.853067 17 C 4.707682 4.247416 4.376302 6.592668 13.642740 18 C 5.415633 4.435742 4.862239 6.832543 13.612984 19 C 5.459034 3.961833 4.427996 6.114277 12.849290 20 C 4.904379 3.285439 3.448838 5.019308 12.063577 21 C 5.695825 4.534769 3.753685 2.374247 9.904368 22 C 6.711128 5.799141 4.863012 1.335828 8.877641 23 C 8.500434 7.970001 6.862315 2.299885 7.750569 24 C 8.871258 7.989276 7.030801 1.340654 6.842227 25 C 10.288749 9.284822 8.388582 2.432668 5.374177 26 C 11.309813 10.463004 9.482720 3.708864 4.818763 27 C 12.620549 11.673685 10.743528 4.846349 3.499141 28 C 13.000286 11.836959 11.030982 5.046268 2.586864 29 C 12.128728 10.814378 10.111319 4.202630 3.503085 30 C 10.761159 9.499702 8.763773 2.821338 4.821474 31 C 14.401255 13.182316 12.410043 6.442506 1.158718 32 H 2.145581 2.092183 3.114969 8.855551 16.307117 33 H 2.144345 3.227579 2.127810 6.642721 14.104941 34 H 3.952384 4.091135 3.570741 5.754522 13.085392 35 H 6.226163 5.333014 5.869398 7.741118 14.257554 36 H 6.175032 4.658856 4.145577 2.549081 9.697423 37 H 9.241417 8.880267 7.717137 3.332180 7.687865 38 H 11.177338 10.536514 9.463408 4.063949 5.616822 39 H 13.433198 12.585797 11.605104 5.807129 3.477492 40 H 12.606004 11.144346 10.552067 4.838509 3.483958 41 H 10.139812 8.737309 8.109677 2.454471 5.639452 42 H 4.200672 2.486263 2.045090 4.782474 11.975735 43 H 4.004790 3.236583 2.078591 4.666571 11.941977 11 12 13 14 15 11 C 0.000000 12 C 2.084437 0.000000 13 C 3.453467 2.515640 0.000000 14 C 4.237725 3.203301 1.543477 0.000000 15 C 3.952157 3.586315 2.540896 1.563297 0.000000 16 C 4.043190 3.696032 3.549630 2.561537 1.394291 17 C 4.429580 4.636978 4.679309 3.828358 2.392036 18 C 4.796920 5.408645 5.066556 4.355362 2.792459 19 C 4.665253 5.283159 4.387390 3.831263 2.395130 20 C 4.234389 4.445842 3.129584 2.573405 1.390431 21 C 5.580305 4.613976 2.510586 1.468524 2.417333 22 C 6.775532 5.533682 3.598684 2.560042 3.594719 23 C 8.821790 7.250449 5.670169 4.725814 5.816284 24 C 8.984307 7.651592 5.716977 4.780739 5.730664 25 C 10.335761 9.075546 7.033604 6.144004 6.998175 26 C 11.465522 10.062611 8.149821 7.277711 8.207148 27 C 12.719178 11.380231 9.382350 8.532077 9.396708 28 C 12.955132 11.800453 9.640575 8.811602 9.543922 29 C 11.972256 10.977198 8.722387 7.906699 8.531828 30 C 10.635147 9.606951 7.384523 6.537286 7.205950 31 C 14.322459 13.207097 11.011210 10.203709 10.894792 32 H 1.077018 3.123504 4.436190 5.183914 4.688830 33 H 3.141129 1.076057 2.845640 3.322474 4.000132 34 H 4.243371 3.474787 3.778440 2.786214 2.171969 35 H 5.570903 6.356617 6.137605 5.433727 3.870479 36 H 5.826135 5.203383 2.912030 2.183831 2.662875 37 H 9.667260 7.985402 6.581302 5.669855 6.774183 38 H 11.459791 9.910500 8.188063 7.323573 8.346722 39 H 13.599627 12.175466 10.260501 9.418780 10.327984 40 H 12.341201 11.502243 9.172468 8.397349 8.899924 41 H 9.906442 9.041956 6.746747 5.922043 6.466742 42 H 3.735410 3.332568 1.083584 2.172291 2.846590 43 H 4.123334 2.791413 1.088527 2.146697 3.470712 16 17 18 19 20 16 C 0.000000 17 C 1.383217 0.000000 18 C 2.426819 1.395005 0.000000 19 C 2.766458 2.370251 1.372861 0.000000 20 C 2.396520 2.732306 2.382478 1.360228 0.000000 21 C 3.540176 4.676340 4.974466 4.246738 2.979643 22 C 4.472484 5.646717 6.064589 5.451383 4.267680 23 C 6.403286 7.595965 8.191587 7.743791 6.631639 24 C 6.511707 7.599855 7.964667 7.351897 6.274556 25 C 7.810359 8.809219 9.052506 8.381435 7.380343 26 C 8.930988 9.965749 10.301867 9.698633 8.690055 27 C 10.150492 11.122299 11.366745 10.721605 9.768465 28 C 10.383729 11.254346 11.328013 10.592793 9.719232 29 C 9.443210 10.249896 10.209466 9.405236 8.572136 30 C 8.122273 8.986612 9.015264 8.227532 7.326578 31 C 11.740571 12.563003 12.574752 11.821491 10.999748 32 H 4.681332 4.777193 4.971350 4.923628 4.757698 33 H 4.033242 5.127072 6.056973 5.986680 5.063039 34 H 1.079101 2.123215 3.389754 3.843801 3.391025 35 H 3.388375 2.139210 1.084526 2.167361 3.379733 36 H 3.944284 4.863322 4.851978 3.891947 2.678764 37 H 7.254622 8.451219 9.125322 8.749275 7.655091 38 H 8.975672 10.078632 10.552830 10.035161 8.985256 39 H 11.031268 12.026973 12.331303 11.727439 10.763827 40 H 9.856143 10.565042 10.384203 9.518844 8.775199 41 H 7.454321 8.250892 8.166826 7.307635 6.443743 42 H 4.061335 5.011804 5.103530 4.177753 2.932276 43 H 4.392451 5.618052 6.104441 5.448474 4.159938 21 22 23 24 25 21 C 0.000000 22 C 1.382826 0.000000 23 C 3.793036 2.425034 0.000000 24 C 3.527406 2.222022 1.393115 0.000000 25 C 4.798575 3.597958 2.544308 1.468283 0.000000 26 C 6.015042 4.722031 3.012384 2.501616 1.397126 27 C 7.207962 5.974591 4.393093 3.767489 2.414540 28 C 7.398565 6.315926 5.202678 4.255386 2.787317 29 C 6.453388 5.531618 4.953050 3.747518 2.414461 30 C 5.091458 4.150598 3.779916 2.472142 1.397675 31 C 8.775956 7.728012 6.605693 5.683514 4.215462 32 H 6.484192 7.728417 9.833361 9.944573 11.271559 33 H 4.653199 5.332319 6.744769 7.321318 8.770742 34 H 3.867008 4.577252 6.213302 6.551026 7.915363 35 H 5.998911 7.045086 9.116415 8.856011 9.880033 36 H 1.080505 2.085884 4.455175 3.865676 4.915635 37 H 4.835817 3.483720 1.076972 2.223989 2.929048 38 H 6.196761 4.835501 2.706501 2.735155 2.157721 39 H 8.141762 6.862365 5.047390 4.641311 3.394985 40 H 6.931033 6.170199 5.894853 4.613006 3.395210 41 H 4.456866 3.756222 4.048090 2.657633 2.139977 42 H 2.695353 3.896861 6.108445 5.917586 7.108334 43 H 2.832605 3.576378 5.317495 5.502843 6.823001 26 27 28 29 30 26 C 0.000000 27 C 1.382035 0.000000 28 C 2.404001 1.397495 0.000000 29 C 2.783004 2.421319 1.397700 0.000000 30 C 2.410499 2.783389 2.404165 1.381727 0.000000 31 C 3.708796 2.445702 1.428146 2.448107 3.710288 32 H 12.435382 13.669021 13.850524 12.821036 11.501504 33 H 9.645803 10.994508 11.532415 10.818024 9.445474 34 H 8.921886 10.197381 10.571088 9.743371 8.401935 35 H 11.125236 12.142550 12.049072 10.913961 9.776237 36 H 6.239671 7.306166 7.292231 6.200657 4.906400 37 H 2.878592 4.208542 5.252179 5.286937 4.299237 38 H 1.080668 2.125146 3.377189 3.863581 3.396197 39 H 2.141969 1.080049 2.149792 3.398608 3.863415 40 H 3.863159 3.398522 2.149807 1.080178 2.141855 41 H 3.384334 3.863093 3.387746 2.141899 1.079801 42 H 8.305815 9.452747 9.564156 8.548781 7.265889 43 H 7.825861 9.078105 9.441937 8.634227 7.309176 31 32 33 34 35 31 C 0.000000 32 H 15.201165 0.000000 33 H 12.951882 4.152184 0.000000 34 H 11.955253 4.964252 3.560726 0.000000 35 H 13.251100 5.579641 7.024143 4.254083 0.000000 36 H 8.606782 6.629522 5.416629 4.505783 5.822570 37 H 6.582870 10.696237 7.375468 6.956324 10.033573 38 H 4.568866 12.464627 9.388439 8.837369 11.406367 39 H 2.663615 14.570584 11.724460 11.010633 13.108392 40 H 2.667043 13.135318 11.430807 10.256638 11.029511 41 H 4.586999 10.725042 8.990053 7.847399 8.914868 42 H 10.885324 4.574227 3.829847 4.517606 6.137535 43 H 10.816961 5.148439 2.784122 4.424753 7.181986 36 37 38 39 40 36 H 0.000000 37 H 5.529373 0.000000 38 H 6.592585 2.209892 0.000000 39 H 8.304800 4.652898 2.449317 0.000000 40 H 6.521686 6.307824 4.943704 4.288407 0.000000 41 H 4.095531 4.776706 4.284276 4.943136 2.476075 42 H 2.678932 7.081437 8.471521 10.381582 8.886878 43 H 3.385866 6.143138 7.773455 9.895071 9.165681 41 42 43 41 H 0.000000 42 H 6.528432 0.000000 43 H 6.793427 1.780319 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3366378 0.0584630 0.0557306 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.4821656774 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.4469196983 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-47478.chk" B after Tr= -0.000006 0.000003 -0.000002 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 377. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2671 235. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 377. Iteration 1 A^-1*A deviation from orthogonality is 2.52D-15 for 1927 1812. Error on total polarization charges = 0.00602 SCF Done: E(RPW6B95D3) = -1756.79213802 A.U. after 4 cycles NFock= 4 Conv=0.20D-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 -0.000000580 -0.000000071 -0.000000168 2 9 -0.000001018 0.000001097 0.000000355 3 9 0.000000446 -0.000000157 0.000000031 4 8 -0.000000899 -0.000000066 -0.000000224 5 1 -0.000000878 0.000000220 -0.000000079 6 7 -0.000001344 -0.000000514 -0.000000565 7 7 -0.000000529 -0.000000571 -0.000000335 8 7 -0.000000722 -0.000000561 -0.000000490 9 7 0.000000325 -0.000000010 0.000000059 10 7 0.000002019 0.000000131 0.000000506 11 6 -0.000000918 -0.000000476 -0.000000448 12 6 -0.000001168 -0.000000482 -0.000000489 13 6 -0.000000358 -0.000000578 -0.000000397 14 6 -0.000000372 -0.000000155 -0.000000215 15 6 -0.000000322 0.000000259 0.000000039 16 6 -0.000000652 0.000000501 0.000000184 17 6 -0.000000618 0.000000764 0.000000303 18 6 -0.000000183 0.000000922 0.000000388 19 6 0.000000233 0.000000455 0.000000379 20 6 0.000000095 0.000000201 0.000000099 21 6 0.000000003 -0.000000103 -0.000000039 22 6 -0.000000005 -0.000000112 -0.000000062 23 6 -0.000000245 -0.000000040 -0.000000071 24 6 0.000000251 -0.000000061 0.000000015 25 6 0.000000616 0.000000010 0.000000127 26 6 0.000000518 -0.000000020 0.000000110 27 6 0.000000874 0.000000033 0.000000210 28 6 0.000001344 0.000000071 0.000000325 29 6 0.000001449 0.000000074 0.000000359 30 6 0.000001084 0.000000059 0.000000264 31 6 0.000001733 0.000000094 0.000000400 32 1 -0.000000917 -0.000000447 -0.000000439 33 1 -0.000001394 -0.000000533 -0.000000597 34 1 -0.000001039 0.000000534 0.000000063 35 1 -0.000000163 0.000001101 0.000000536 36 1 0.000000362 -0.000000146 0.000000004 37 1 -0.000000425 -0.000000014 -0.000000115 38 1 0.000000154 -0.000000040 0.000000008 39 1 0.000000800 0.000000018 0.000000172 40 1 0.000001813 0.000000103 0.000000443 41 1 0.000001159 0.000000048 0.000000278 42 1 -0.000000024 -0.000000723 -0.000000378 43 1 -0.000000499 -0.000000814 -0.000000545 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002019 RMS 0.000000593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000083 RMS 0.000000016 Search for a local minimum. Step number 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= 1.64D-11 DEPred=-1.52D-12 R=-1.08D+01 Trust test=-1.08D+01 RLast= 1.28D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 0 0 0 0 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 0 0 0 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 Eigenvalues --- 0.00080 0.00368 0.00550 0.00672 0.01100 Eigenvalues --- 0.01195 0.01450 0.01520 0.01620 0.01842 Eigenvalues --- 0.01845 0.01886 0.01983 0.02093 0.02121 Eigenvalues --- 0.02124 0.02151 0.02183 0.02188 0.02215 Eigenvalues --- 0.02229 0.02234 0.02254 0.02260 0.02304 Eigenvalues --- 0.02312 0.02375 0.02432 0.02509 0.02523 Eigenvalues --- 0.02587 0.03439 0.04355 0.05350 0.05453 Eigenvalues --- 0.05626 0.06233 0.06392 0.07241 0.07500 Eigenvalues --- 0.08091 0.08133 0.09305 0.12802 0.13364 Eigenvalues --- 0.15396 0.15738 0.15841 0.15916 0.15988 Eigenvalues --- 0.16002 0.16008 0.16010 0.16044 0.16129 Eigenvalues --- 0.16270 0.16638 0.19907 0.21649 0.22053 Eigenvalues --- 0.22848 0.23069 0.23375 0.23435 0.23653 Eigenvalues --- 0.23949 0.24340 0.24797 0.24915 0.24938 Eigenvalues --- 0.25201 0.25852 0.25876 0.26305 0.26658 Eigenvalues --- 0.27614 0.31383 0.32935 0.34344 0.34708 Eigenvalues --- 0.34932 0.35418 0.35500 0.35803 0.35862 Eigenvalues --- 0.35884 0.35953 0.35997 0.36093 0.36290 Eigenvalues --- 0.36454 0.36569 0.37042 0.38393 0.39970 Eigenvalues --- 0.40620 0.41243 0.41868 0.42346 0.43016 Eigenvalues --- 0.43804 0.44725 0.45061 0.46115 0.46267 Eigenvalues --- 0.46769 0.47257 0.47476 0.47750 0.49462 Eigenvalues --- 0.49963 0.51682 0.52345 0.52838 0.53602 Eigenvalues --- 0.53700 0.54452 0.54741 0.56440 0.57074 Eigenvalues --- 0.60986 0.67558 1.28715 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 108 107 106 105 104 103 102 101 100 99 RFO step: Lambda=-2.41208775D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.03817321D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001257 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34424 -0.00000 0.00000 -0.00000 -0.00000 3.34424 R2 3.19374 -0.00000 0.00000 -0.00000 -0.00000 3.19374 R3 2.53761 0.00000 0.00000 0.00000 0.00000 2.53761 R4 2.57882 -0.00000 0.00000 -0.00000 -0.00000 2.57882 R5 1.82276 -0.00000 0.00000 -0.00000 -0.00000 1.82276 R6 2.66387 -0.00000 0.00000 -0.00000 -0.00000 2.66387 R7 2.56532 0.00000 0.00000 0.00000 0.00000 2.56532 R8 2.48643 0.00000 0.00000 0.00000 0.00000 2.48643 R9 2.55376 -0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48837 0.00000 0.00000 0.00000 0.00000 2.48837 R11 2.54294 -0.00000 0.00000 -0.00000 -0.00000 2.54294 R12 2.71707 -0.00000 0.00000 -0.00000 -0.00000 2.71707 R13 2.52435 0.00000 0.00000 -0.00000 -0.00000 2.52435 R14 2.53347 -0.00000 0.00000 0.00000 0.00000 2.53347 R15 2.18966 0.00000 0.00000 0.00000 0.00000 2.18966 R16 2.03527 0.00000 0.00000 0.00000 0.00000 2.03527 R17 2.03345 -0.00000 0.00000 -0.00000 -0.00000 2.03345 R18 2.91675 -0.00000 0.00000 -0.00000 -0.00000 2.91675 R19 2.04768 -0.00000 0.00000 -0.00000 -0.00000 2.04768 R20 2.05702 -0.00000 0.00000 -0.00000 -0.00000 2.05702 R21 2.95420 -0.00000 0.00000 -0.00000 -0.00000 2.95420 R22 2.77511 -0.00000 0.00000 -0.00000 -0.00000 2.77511 R23 2.63483 -0.00000 0.00000 -0.00000 -0.00000 2.63483 R24 2.62753 -0.00000 0.00000 -0.00000 -0.00000 2.62753 R25 2.61390 0.00000 0.00000 0.00000 0.00000 2.61390 R26 2.03921 -0.00000 0.00000 -0.00000 -0.00000 2.03921 R27 2.63618 0.00000 0.00000 0.00000 0.00000 2.63618 R28 2.59433 0.00000 0.00000 0.00000 0.00000 2.59433 R29 2.04946 0.00000 0.00000 0.00000 0.00000 2.04946 R30 2.57046 -0.00000 0.00000 -0.00000 -0.00000 2.57046 R31 2.61316 -0.00000 0.00000 0.00000 0.00000 2.61316 R32 2.04186 -0.00000 0.00000 0.00000 0.00000 2.04186 R33 2.63261 -0.00000 0.00000 -0.00000 -0.00000 2.63261 R34 2.03518 -0.00000 0.00000 -0.00000 -0.00000 2.03518 R35 2.77465 -0.00000 0.00000 0.00000 0.00000 2.77465 R36 2.64018 0.00000 0.00000 0.00000 0.00000 2.64018 R37 2.64122 0.00000 0.00000 0.00000 0.00000 2.64122 R38 2.61167 -0.00000 0.00000 -0.00000 -0.00000 2.61167 R39 2.04217 -0.00000 0.00000 -0.00000 -0.00000 2.04217 R40 2.64088 -0.00000 0.00000 -0.00000 -0.00000 2.64088 R41 2.04100 -0.00000 0.00000 -0.00000 -0.00000 2.04100 R42 2.64127 -0.00000 0.00000 -0.00000 -0.00000 2.64127 R43 2.69881 -0.00000 0.00000 -0.00000 -0.00000 2.69881 R44 2.61109 -0.00000 0.00000 -0.00000 -0.00000 2.61109 R45 2.04124 -0.00000 0.00000 -0.00000 -0.00000 2.04124 R46 2.04053 -0.00000 0.00000 -0.00000 -0.00000 2.04053 A1 1.55286 -0.00000 0.00000 -0.00000 -0.00000 1.55286 A2 1.89948 0.00000 0.00000 0.00000 0.00000 1.89948 A3 1.78828 -0.00000 0.00000 -0.00000 -0.00000 1.78828 A4 1.78391 -0.00000 0.00000 -0.00000 -0.00000 1.78391 A5 1.91521 0.00000 0.00000 0.00000 0.00000 1.91521 A6 2.10281 -0.00000 0.00000 0.00000 0.00000 2.10281 A7 2.25650 -0.00000 0.00000 -0.00000 -0.00000 2.25650 A8 1.95894 -0.00000 0.00000 -0.00000 -0.00000 1.95894 A9 2.01197 -0.00000 0.00000 0.00000 0.00000 2.01197 A10 2.15007 -0.00000 0.00000 -0.00000 -0.00000 2.15007 A11 2.12112 0.00000 0.00000 0.00000 0.00000 2.12112 A12 1.92524 0.00000 0.00000 0.00000 0.00000 1.92524 A13 2.21875 -0.00000 0.00000 -0.00000 -0.00000 2.21875 A14 2.13919 -0.00000 0.00000 -0.00000 -0.00000 2.13919 A15 1.93450 -0.00000 0.00000 -0.00000 -0.00000 1.93450 A16 1.87756 0.00000 0.00000 0.00000 0.00000 1.87756 A17 1.91910 0.00000 0.00000 0.00000 0.00000 1.91910 A18 1.92570 0.00000 0.00000 0.00000 0.00000 1.92570 A19 1.88581 0.00000 0.00000 -0.00000 -0.00000 1.88581 A20 1.92151 -0.00000 0.00000 -0.00000 -0.00000 1.92151 A21 1.83263 0.00000 0.00000 0.00000 0.00000 1.83263 A22 1.94308 -0.00000 0.00000 -0.00000 -0.00000 1.94308 A23 1.95931 0.00000 0.00000 0.00000 0.00000 1.95931 A24 1.91532 0.00000 0.00000 0.00000 0.00000 1.91532 A25 1.97051 -0.00000 0.00000 0.00000 0.00000 1.97051 A26 1.84494 -0.00000 0.00000 -0.00000 -0.00000 1.84494 A27 2.09276 -0.00000 0.00000 -0.00000 -0.00000 2.09276 A28 2.11351 -0.00000 0.00000 -0.00000 -0.00000 2.11351 A29 2.07288 0.00000 0.00000 0.00000 0.00000 2.07288 A30 2.07531 -0.00000 0.00000 -0.00000 -0.00000 2.07531 A31 2.13493 0.00000 0.00000 0.00000 0.00000 2.13493 A32 2.07045 0.00000 0.00000 -0.00000 -0.00000 2.07045 A33 2.06678 0.00000 0.00000 0.00000 0.00000 2.06678 A34 2.08972 0.00000 0.00000 0.00000 0.00000 2.08972 A35 2.12474 -0.00000 0.00000 -0.00000 -0.00000 2.12474 A36 2.05626 -0.00000 0.00000 -0.00000 -0.00000 2.05626 A37 2.07205 -0.00000 0.00000 -0.00000 -0.00000 2.07205 A38 2.15264 0.00000 0.00000 0.00000 0.00000 2.15264 A39 2.11738 0.00000 0.00000 0.00000 0.00000 2.11738 A40 2.05698 -0.00000 0.00000 -0.00000 -0.00000 2.05698 A41 2.11133 0.00000 0.00000 0.00000 0.00000 2.11133 A42 2.11337 -0.00000 0.00000 -0.00000 -0.00000 2.11337 A43 2.22921 -0.00000 0.00000 -0.00000 -0.00000 2.22921 A44 2.04357 0.00000 0.00000 0.00000 0.00000 2.04357 A45 2.01020 0.00000 0.00000 0.00000 0.00000 2.01020 A46 1.96628 0.00000 0.00000 0.00000 0.00000 1.96628 A47 2.19193 -0.00000 0.00000 -0.00000 -0.00000 2.19193 A48 2.12377 -0.00000 0.00000 0.00000 0.00000 2.12377 A49 1.94758 0.00000 0.00000 0.00000 0.00000 1.94758 A50 2.10236 -0.00000 0.00000 -0.00000 -0.00000 2.10236 A51 2.23321 -0.00000 0.00000 0.00000 0.00000 2.23321 A52 1.99908 0.00000 0.00000 -0.00000 -0.00000 1.99908 A53 2.09328 -0.00000 0.00000 -0.00000 -0.00000 2.09328 A54 2.19076 0.00000 0.00000 0.00000 0.00000 2.19076 A55 2.12246 -0.00000 0.00000 0.00000 0.00000 2.12246 A56 2.08037 0.00000 0.00000 -0.00000 -0.00000 2.08037 A57 2.08036 -0.00000 0.00000 -0.00000 -0.00000 2.08036 A58 2.10554 -0.00000 0.00000 0.00000 0.00000 2.10554 A59 2.10442 0.00000 0.00000 0.00000 0.00000 2.10442 A60 2.07321 0.00000 0.00000 -0.00000 -0.00000 2.07321 A61 2.08986 -0.00000 0.00000 0.00000 0.00000 2.08986 A62 2.10170 -0.00000 0.00000 -0.00000 -0.00000 2.10170 A63 2.09162 0.00000 0.00000 0.00000 0.00000 2.09162 A64 2.09527 0.00000 0.00000 -0.00000 -0.00000 2.09527 A65 2.09238 -0.00000 0.00000 -0.00000 -0.00000 2.09238 A66 2.09554 -0.00000 0.00000 0.00000 0.00000 2.09554 A67 2.09022 0.00000 0.00000 0.00000 0.00000 2.09022 A68 2.09117 0.00000 0.00000 0.00000 0.00000 2.09117 A69 2.10179 -0.00000 0.00000 -0.00000 -0.00000 2.10179 A70 2.10512 -0.00000 0.00000 0.00000 0.00000 2.10512 A71 2.07568 -0.00000 0.00000 -0.00000 -0.00000 2.07568 A72 2.10239 0.00000 0.00000 -0.00000 -0.00000 2.10239 A73 3.14039 -0.00000 0.00000 -0.00000 -0.00000 3.14039 A74 3.14133 -0.00000 0.00000 -0.00000 -0.00000 3.14133 D1 -0.00331 0.00000 0.00000 0.00000 0.00000 -0.00331 D2 3.08612 0.00000 0.00000 0.00000 0.00000 3.08612 D3 -0.00231 0.00000 0.00000 0.00000 0.00000 -0.00231 D4 3.13036 -0.00000 0.00000 0.00000 0.00000 3.13036 D5 -2.86312 -0.00000 0.00000 0.00000 0.00000 -2.86311 D6 -0.79163 0.00000 0.00000 0.00000 0.00000 -0.79163 D7 1.27285 -0.00000 0.00000 0.00000 0.00000 1.27285 D8 0.00408 -0.00000 0.00000 -0.00000 -0.00000 0.00408 D9 3.13865 0.00000 0.00000 0.00000 0.00000 3.13865 D10 -0.01312 0.00000 0.00000 0.00000 0.00000 -0.01312 D11 3.13016 -0.00000 0.00000 -0.00000 -0.00000 3.13016 D12 -0.01427 0.00000 0.00000 0.00000 0.00000 -0.01427 D13 -3.02741 0.00000 0.00000 0.00000 0.00000 -3.02741 D14 0.00631 -0.00000 0.00000 -0.00000 -0.00000 0.00631 D15 -3.12838 -0.00000 0.00000 -0.00000 -0.00000 -3.12838 D16 0.01816 -0.00000 0.00000 -0.00000 -0.00000 0.01816 D17 -3.12503 0.00000 0.00000 0.00000 0.00000 -3.12503 D18 3.01664 -0.00000 0.00000 -0.00000 -0.00000 3.01664 D19 -0.12655 -0.00000 0.00000 0.00000 0.00000 -0.12655 D20 1.74106 -0.00000 0.00000 -0.00000 -0.00000 1.74106 D21 -0.36561 0.00000 0.00000 -0.00000 -0.00000 -0.36561 D22 -2.45820 -0.00000 0.00000 -0.00000 -0.00000 -2.45820 D23 -1.24411 -0.00000 0.00000 -0.00000 -0.00000 -1.24411 D24 2.93240 -0.00000 0.00000 -0.00000 -0.00000 2.93240 D25 0.83981 -0.00000 0.00000 -0.00000 -0.00000 0.83981 D26 0.00822 -0.00000 0.00000 -0.00000 -0.00000 0.00822 D27 -3.08352 -0.00000 0.00000 -0.00000 -0.00000 -3.08352 D28 -0.01022 0.00000 0.00000 0.00000 0.00000 -0.01022 D29 -3.14069 0.00000 0.00000 0.00000 0.00000 -3.14069 D30 1.21083 0.00000 0.00000 0.00000 0.00000 1.21083 D31 -0.87924 0.00000 0.00000 0.00000 0.00000 -0.87924 D32 -2.93236 0.00000 0.00000 0.00000 0.00000 -2.93236 D33 -2.99446 -0.00000 0.00000 0.00000 0.00000 -2.99446 D34 1.19865 -0.00000 0.00000 0.00000 0.00000 1.19865 D35 -0.85447 0.00000 0.00000 0.00000 0.00000 -0.85447 D36 -0.89297 -0.00000 0.00000 0.00000 0.00000 -0.89297 D37 -2.98304 -0.00000 0.00000 0.00000 0.00000 -2.98304 D38 1.24702 0.00000 0.00000 0.00000 0.00000 1.24702 D39 -0.07081 -0.00000 0.00000 0.00000 0.00000 -0.07081 D40 -3.11477 -0.00000 0.00000 0.00000 0.00000 -3.11477 D41 1.95042 0.00000 0.00000 0.00000 0.00000 1.95042 D42 -1.09354 0.00000 0.00000 0.00000 0.00000 -1.09354 D43 -2.20289 0.00000 0.00000 0.00000 0.00000 -2.20288 D44 1.03634 0.00000 0.00000 0.00000 0.00000 1.03634 D45 0.08882 -0.00000 0.00000 -0.00000 -0.00000 0.08882 D46 -3.02962 0.00000 0.00000 -0.00000 -0.00000 -3.02962 D47 -1.97871 -0.00000 0.00000 -0.00000 -0.00000 -1.97871 D48 1.18604 -0.00000 0.00000 -0.00000 -0.00000 1.18603 D49 2.21045 -0.00000 0.00000 -0.00000 -0.00000 2.21044 D50 -0.90800 -0.00000 0.00000 -0.00000 -0.00000 -0.90800 D51 -3.07612 -0.00000 0.00000 -0.00000 -0.00000 -3.07612 D52 -0.01163 -0.00000 0.00000 -0.00000 -0.00000 -0.01163 D53 -0.02989 0.00000 0.00000 0.00000 0.00000 -0.02989 D54 3.03459 0.00000 0.00000 0.00000 0.00000 3.03459 D55 0.05172 -0.00000 0.00000 0.00000 0.00000 0.05172 D56 3.13505 0.00000 0.00000 0.00000 0.00000 3.13505 D57 -2.99332 -0.00000 0.00000 -0.00000 -0.00000 -2.99332 D58 0.09000 0.00000 0.00000 0.00000 0.00000 0.09000 D59 3.13999 0.00000 0.00000 0.00000 0.00000 3.13999 D60 -0.06866 0.00000 0.00000 -0.00000 -0.00000 -0.06866 D61 0.07263 -0.00000 0.00000 -0.00000 -0.00000 0.07263 D62 -3.13603 -0.00000 0.00000 -0.00000 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0.08036 D81 0.09296 -0.00000 0.00000 -0.00002 -0.00002 0.09294 D82 -3.04879 -0.00000 0.00000 -0.00002 -0.00002 -3.04881 D83 -3.13844 0.00000 0.00000 0.00000 0.00000 -3.13844 D84 0.01037 0.00000 0.00000 -0.00000 -0.00000 0.01037 D85 0.00330 0.00000 0.00000 -0.00000 -0.00000 0.00330 D86 -3.13107 -0.00000 0.00000 -0.00000 -0.00000 -3.13107 D87 3.13867 -0.00000 0.00000 -0.00000 -0.00000 3.13867 D88 -0.00176 -0.00000 0.00000 -0.00000 -0.00000 -0.00176 D89 -0.00307 0.00000 0.00000 0.00000 0.00000 -0.00307 D90 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D91 -0.00119 -0.00000 0.00000 0.00000 0.00000 -0.00119 D92 -3.14033 -0.00000 0.00000 -0.00000 -0.00000 -3.14033 D93 3.13331 0.00000 0.00000 0.00000 0.00000 3.13331 D94 -0.00583 0.00000 0.00000 0.00000 0.00000 -0.00583 D95 -0.00119 0.00000 0.00000 0.00000 0.00000 -0.00119 D96 3.14154 -0.00000 0.00000 -0.00000 -0.00000 3.14154 D97 3.13796 0.00000 0.00000 0.00000 0.00000 3.13796 D98 -0.00250 0.00000 0.00000 0.00000 0.00000 -0.00250 D99 0.00142 0.00000 0.00000 -0.00000 -0.00000 0.00142 D100 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14100 D101 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D102 -0.00054 0.00000 0.00000 0.00000 0.00000 -0.00054 D103 0.00073 -0.00000 0.00000 -0.00000 -0.00000 0.00073 D104 3.14114 -0.00000 0.00000 -0.00000 -0.00000 3.14114 D105 -3.14003 -0.00000 0.00000 -0.00000 -0.00000 -3.14003 D106 0.00038 0.00000 0.00000 -0.00000 -0.00000 0.00038 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=-9.104858D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230428 5.330083 7.763598 2 9 0 -0.203585 7.355423 1.467824 3 9 0 3.054932 10.102380 4.835539 4 8 0 2.795751 5.892481 5.092402 5 1 0 1.848591 5.713659 5.056491 6 7 0 4.825375 6.250015 1.486280 7 7 0 4.794776 8.246449 2.543000 8 7 0 4.713264 7.233246 3.433528 9 7 0 1.924310 7.702738 8.770838 10 7 0 -0.168181 9.200037 15.905339 11 6 0 4.864253 7.603942 1.395705 12 6 0 4.719672 6.055157 2.783235 13 6 0 4.478089 7.503272 4.826037 14 6 0 2.992696 7.285280 5.184378 15 6 0 2.086295 8.055938 4.170267 16 6 0 1.291247 7.347089 3.270554 17 6 0 0.557310 8.048027 2.330707 18 6 0 0.529593 9.442637 2.312426 19 6 0 1.357711 10.111251 3.179562 20 6 0 2.140997 9.441471 4.067298 21 6 0 2.641617 7.810411 6.510102 22 6 0 2.259322 7.094468 7.629693 23 6 0 1.765553 5.490817 9.380488 24 6 0 1.654982 6.829082 9.751420 25 6 0 1.266453 7.316553 11.080808 26 6 0 1.070441 6.442316 12.152838 27 6 0 0.701217 6.922705 13.394981 28 6 0 0.523250 8.296112 13.582257 29 6 0 0.719730 9.179049 12.516713 30 6 0 1.088525 8.688660 11.278699 31 6 0 0.141661 8.795879 14.864531 32 1 0 4.952233 8.129958 0.460005 33 1 0 4.647790 5.110998 3.294406 34 1 0 1.281013 6.268618 3.235141 35 1 0 -0.185331 9.941255 1.667088 36 1 0 2.660967 8.883477 6.635186 37 1 0 1.585634 4.618594 9.986066 38 1 0 1.211376 5.378263 12.027252 39 1 0 0.551771 6.243774 14.221555 40 1 0 0.581660 10.239936 12.665845 41 1 0 1.242884 9.360578 10.447634 42 1 0 4.763426 8.531824 5.012632 43 1 0 5.075305 6.832099 5.440652 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.047211 0.000000 3 F 5.659342 5.431870 0.000000 4 O 2.787682 4.926842 4.225684 0.000000 5 H 2.760680 4.448072 4.556857 0.964561 0.000000 6 N 6.854542 5.149049 5.403028 4.153471 4.679244 7 N 6.506590 5.189754 3.424510 4.004587 4.627383 8 N 5.341910 5.296633 3.598282 2.868165 3.626224 9 N 2.595714 7.614629 4.745858 4.191340 4.214088 10 N 9.328334 14.554919 11.564737 11.689500 11.572367 11 C 7.256550 5.074440 4.620421 4.568738 5.105756 12 C 5.614809 5.259226 4.833563 3.010015 3.677965 13 C 4.289987 5.763464 2.963246 2.344325 3.189057 14 C 3.325090 4.902439 2.839298 1.409658 1.948159 15 C 4.512547 3.610743 2.359825 2.456462 2.515585 16 C 5.013763 2.341886 3.626484 2.774625 2.483606 17 C 6.301019 1.342844 4.090558 4.157397 3.813998 18 C 7.037131 2.367988 3.630247 5.046518 4.814035 19 C 6.680912 3.600317 2.371265 4.850251 4.806521 20 C 5.529388 4.075037 1.364650 3.751648 3.867891 21 C 2.809333 5.807474 2.868469 2.389997 2.671749 22 C 1.769695 6.640981 4.181845 2.858387 2.949017 23 C 1.690052 8.364478 6.601937 4.428354 4.330531 24 C 2.555302 8.505837 6.069615 4.887230 4.829493 25 C 3.984870 9.724812 7.068442 6.342534 6.261034 26 C 4.674191 10.799371 8.418856 7.288948 7.175973 27 C 6.048752 11.969251 9.429441 8.624457 8.503450 28 C 6.750450 12.172620 9.283162 9.111495 9.006347 29 C 6.299909 11.236373 8.081222 8.380441 8.302901 30 C 4.993988 9.985005 6.883290 7.000250 6.938602 31 C 8.173000 13.478348 10.524960 10.534155 10.421676 32 H 8.281907 5.310185 5.160958 5.578155 6.049692 33 H 5.085795 5.648865 5.461335 2.696953 3.362091 34 H 4.721139 2.551192 4.517277 2.425970 1.986817 35 H 8.016622 2.593563 4.534792 6.083765 5.787699 36 H 3.753036 6.102642 2.208996 3.368145 3.633177 37 H 2.421021 9.124252 7.665421 5.199531 5.056582 38 H 4.384009 10.835718 8.799814 7.132098 7.007856 39 H 6.734830 12.824351 10.452366 9.407460 9.271524 40 H 7.131417 11.590198 8.212776 9.008862 8.943968 41 H 4.942083 9.313963 5.943854 6.566399 6.536920 42 H 4.922909 6.214562 2.327436 3.293059 4.054656 43 H 3.968054 6.627511 3.891376 2.490086 3.436593 6 7 8 9 10 6 N 0.000000 7 N 2.259058 0.000000 8 N 2.184281 1.351394 0.000000 9 N 7.974419 6.879038 6.040328 0.000000 10 N 15.541798 14.286090 13.536722 7.584294 0.000000 11 C 1.357510 1.316787 2.076760 7.940126 15.440284 12 C 1.315764 2.205701 1.345665 6.810284 14.351689 13 C 3.584025 2.421747 1.437812 4.703512 12.133332 14 C 4.255163 3.338894 2.455308 3.765424 11.340037 15 C 4.238832 3.165464 2.849662 4.616952 12.004313 16 C 4.108194 3.689566 3.427786 5.548006 12.853059 17 C 4.707683 4.247418 4.376304 6.592662 13.642730 18 C 5.415634 4.435743 4.862240 6.832538 13.612973 19 C 5.459033 3.961832 4.427996 6.114273 12.849282 20 C 4.904378 3.285438 3.448837 5.019306 12.063573 21 C 5.695825 4.534768 3.753685 2.374247 9.904367 22 C 6.711129 5.799141 4.863013 1.335828 8.877640 23 C 8.500436 7.970002 6.862317 2.299885 7.750569 24 C 8.871259 7.989277 7.030803 1.340654 6.842227 25 C 10.288751 9.284823 8.388584 2.432668 5.374177 26 C 11.309817 10.463009 9.482726 3.708865 4.818763 27 C 12.620552 11.673689 10.743533 4.846350 3.499141 28 C 13.000287 11.836959 11.030984 5.046268 2.586864 29 C 12.128727 10.814375 10.111317 4.202629 3.503085 30 C 10.761157 9.499699 8.763771 2.821337 4.821474 31 C 14.401256 13.182317 12.410045 6.442506 1.158718 32 H 2.145581 2.092183 3.114969 8.855550 16.307116 33 H 2.144345 3.227579 2.127810 6.642723 14.104944 34 H 3.952387 4.091138 3.570744 5.754518 13.085384 35 H 6.226164 5.333015 5.869400 7.741111 14.257541 36 H 6.175031 4.658855 4.145576 2.549082 9.697423 37 H 9.241418 8.880268 7.717139 3.332180 7.687866 38 H 11.177345 10.536522 9.463418 4.063951 5.616822 39 H 13.433204 12.585803 11.605112 5.807130 3.477492 40 H 12.606001 11.144341 10.552062 4.838508 3.483958 41 H 10.139808 8.737302 8.109671 2.454469 5.639452 42 H 4.200672 2.486263 2.045090 4.782476 11.975738 43 H 4.004790 3.236583 2.078591 4.666575 11.941982 11 12 13 14 15 11 C 0.000000 12 C 2.084437 0.000000 13 C 3.453467 2.515639 0.000000 14 C 4.237725 3.203301 1.543477 0.000000 15 C 3.952156 3.586315 2.540896 1.563297 0.000000 16 C 4.043191 3.696034 3.549631 2.561537 1.394291 17 C 4.429582 4.636979 4.679310 3.828358 2.392036 18 C 4.796921 5.408646 5.066557 4.355362 2.792459 19 C 4.665252 5.283158 4.387391 3.831263 2.395129 20 C 4.234387 4.445841 3.129584 2.573405 1.390431 21 C 5.580304 4.613976 2.510586 1.468524 2.417332 22 C 6.775532 5.533683 3.598685 2.560042 3.594717 23 C 8.821791 7.250452 5.670172 4.725814 5.816281 24 C 8.984308 7.651594 5.716980 4.780739 5.730661 25 C 10.335762 9.075548 7.033607 6.144004 6.998172 26 C 11.465526 10.062616 8.149828 7.277712 8.207142 27 C 12.719181 11.380236 9.382357 8.532077 9.396702 28 C 12.955132 11.800455 9.640578 8.811602 9.543918 29 C 11.972253 10.977197 8.722385 7.906698 8.531826 30 C 10.635144 9.606950 7.384520 6.537285 7.205949 31 C 14.322459 13.207099 11.011212 10.203709 10.894788 32 H 1.077018 3.123504 4.436190 5.183914 4.688829 33 H 3.141129 1.076057 2.845640 3.322474 4.000132 34 H 4.243374 3.474790 3.778441 2.786214 2.171969 35 H 5.570904 6.356619 6.137606 5.433727 3.870479 36 H 5.826134 5.203383 2.912030 2.183831 2.662874 37 H 9.667261 7.985404 6.581304 5.669854 6.774180 38 H 11.459797 9.910509 8.188076 7.323575 8.346715 39 H 13.599632 12.175474 10.260510 9.418781 10.327977 40 H 12.341196 11.502239 9.172463 8.397347 8.899923 41 H 9.906437 9.041951 6.746739 5.922041 6.466743 42 H 3.735410 3.332568 1.083584 2.172291 2.846590 43 H 4.123334 2.791412 1.088527 2.146697 3.470712 16 17 18 19 20 16 C 0.000000 17 C 1.383217 0.000000 18 C 2.426819 1.395005 0.000000 19 C 2.766458 2.370251 1.372861 0.000000 20 C 2.396520 2.732306 2.382478 1.360228 0.000000 21 C 3.540174 4.676338 4.974464 4.246737 2.979642 22 C 4.472480 5.646713 6.064585 5.451380 4.267678 23 C 6.403280 7.595958 8.191580 7.743786 6.631637 24 C 6.511701 7.599848 7.964660 7.351892 6.274554 25 C 7.810353 8.809211 9.052498 8.381429 7.380340 26 C 8.930976 9.965734 10.301852 9.698623 8.690050 27 C 10.150481 11.122284 11.366730 10.721595 9.768460 28 C 10.383722 11.254336 11.328003 10.592786 9.719228 29 C 9.443207 10.249893 10.209462 9.405233 8.572134 30 C 8.122271 8.986610 9.015262 8.227530 7.326577 31 C 11.740564 12.562992 12.574742 11.821484 10.999744 32 H 4.681334 4.777195 4.971351 4.923627 4.757696 33 H 4.033243 5.127073 6.056973 5.986680 5.063039 34 H 1.079101 2.123215 3.389754 3.843801 3.391025 35 H 3.388375 2.139210 1.084526 2.167361 3.379733 36 H 3.944283 4.863321 4.851976 3.891946 2.678764 37 H 7.254616 8.451211 9.125315 8.749270 7.655089 38 H 8.975657 10.078612 10.552811 10.035149 8.985251 39 H 11.031254 12.026954 12.331285 11.727427 10.763821 40 H 9.856144 10.565043 10.384204 9.518844 8.775198 41 H 7.454324 8.250897 8.166831 7.307637 6.443744 42 H 4.061336 5.011805 5.103531 4.177754 2.932276 43 H 4.392452 5.618053 6.104442 5.448475 4.159938 21 22 23 24 25 21 C 0.000000 22 C 1.382826 0.000000 23 C 3.793036 2.425034 0.000000 24 C 3.527406 2.222022 1.393115 0.000000 25 C 4.798575 3.597958 2.544308 1.468283 0.000000 26 C 6.015043 4.722031 3.012384 2.501616 1.397126 27 C 7.207963 5.974591 4.393093 3.767489 2.414540 28 C 7.398565 6.315926 5.202679 4.255386 2.787317 29 C 6.453386 5.531617 4.953051 3.747518 2.414461 30 C 5.091457 4.150597 3.779917 2.472142 1.397675 31 C 8.775956 7.728012 6.605694 5.683515 4.215462 32 H 6.484191 7.728417 9.833362 9.944573 11.271559 33 H 4.653199 5.332321 6.744772 7.321321 8.770745 34 H 3.867006 4.577249 6.213295 6.551020 7.915356 35 H 5.998909 7.045082 9.116407 8.856003 9.880023 36 H 1.080505 2.085884 4.455175 3.865677 4.915635 37 H 4.835817 3.483720 1.076972 2.223989 2.929048 38 H 6.196764 4.835502 2.706500 2.735156 2.157721 39 H 8.141764 6.862365 5.047390 4.641311 3.394985 40 H 6.931031 6.170198 5.894854 4.613006 3.395210 41 H 4.456863 3.756220 4.048091 2.657633 2.139977 42 H 2.695353 3.896862 6.108447 5.917589 7.108337 43 H 2.832606 3.576380 5.317500 5.502848 6.823006 26 27 28 29 30 26 C 0.000000 27 C 1.382035 0.000000 28 C 2.404001 1.397495 0.000000 29 C 2.783004 2.421319 1.397700 0.000000 30 C 2.410499 2.783389 2.404165 1.381727 0.000000 31 C 3.708796 2.445702 1.428146 2.448107 3.710288 32 H 12.435384 13.669023 13.850523 12.821033 11.501501 33 H 9.645810 10.994514 11.532418 10.818024 9.445473 34 H 8.921874 10.197369 10.571081 9.743368 8.401933 35 H 11.125218 12.142532 12.049059 10.913957 9.776235 36 H 6.239673 7.306167 7.292231 6.200655 4.906398 37 H 2.878591 4.208542 5.252180 5.286939 4.299239 38 H 1.080668 2.125146 3.377189 3.863581 3.396197 39 H 2.141969 1.080049 2.149792 3.398608 3.863415 40 H 3.863159 3.398522 2.149807 1.080178 2.141855 41 H 3.384334 3.863093 3.387746 2.141899 1.079801 42 H 8.305824 9.452755 9.564158 8.548778 7.265885 43 H 7.825874 9.078117 9.441942 8.634225 7.309174 31 32 33 34 35 31 C 0.000000 32 H 15.201165 0.000000 33 H 12.951885 4.152184 0.000000 34 H 11.955245 4.964255 3.560728 0.000000 35 H 13.251087 5.579643 7.024144 4.254083 0.000000 36 H 8.606782 6.629521 5.416629 4.505782 5.822569 37 H 6.582871 10.696237 7.375471 6.956318 10.033565 38 H 4.568866 12.464632 9.388449 8.837353 11.406344 39 H 2.663615 14.570587 11.724468 11.010618 13.108369 40 H 2.667043 13.135313 11.430804 10.256639 11.029512 41 H 4.586999 10.725037 8.990049 7.847402 8.914873 42 H 10.885327 4.574227 3.829846 4.517607 6.137536 43 H 10.816966 5.148439 2.784121 4.424754 7.181986 36 37 38 39 40 36 H 0.000000 37 H 5.529373 0.000000 38 H 6.592588 2.209889 0.000000 39 H 8.304802 4.652898 2.449317 0.000000 40 H 6.521683 6.307826 4.943704 4.288407 0.000000 41 H 4.095527 4.776708 4.284276 4.943136 2.476075 42 H 2.678931 7.081439 8.471535 10.381593 8.886871 43 H 3.385866 6.143142 7.773474 9.895087 9.165676 41 42 43 41 H 0.000000 42 H 6.528422 0.000000 43 H 6.793418 1.780319 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3366376 0.0584630 0.0557307 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.4823496982 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.4471037179 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-47478.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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 727. Iteration 1 A*A^-1 deviation from orthogonality is 1.99D-15 for 3265 1785. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 727. Iteration 1 A^-1*A deviation from orthogonality is 2.65D-15 for 1927 1812. Error on total polarization charges = 0.00602 SCF Done: E(RPW6B95D3) = -1756.79213802 A.U. after 5 cycles NFock= 5 Conv=0.25D-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 -0.000000567 -0.000000064 -0.000000161 2 9 -0.000000985 0.000001127 0.000000390 3 9 0.000000452 -0.000000139 0.000000019 4 8 -0.000000815 -0.000000071 -0.000000225 5 1 -0.000000909 0.000000232 -0.000000072 6 7 -0.000001327 -0.000000461 -0.000000535 7 7 -0.000000525 -0.000000530 -0.000000413 8 7 -0.000000688 -0.000000572 -0.000000449 9 7 0.000000361 -0.000000052 0.000000065 10 7 0.000002027 0.000000130 0.000000505 11 6 -0.000000927 -0.000000490 -0.000000465 12 6 -0.000001190 -0.000000549 -0.000000542 13 6 -0.000000376 -0.000000598 -0.000000387 14 6 -0.000000395 -0.000000182 -0.000000146 15 6 -0.000000304 0.000000224 0.000000059 16 6 -0.000000716 0.000000499 0.000000101 17 6 -0.000000629 0.000000855 0.000000290 18 6 -0.000000189 0.000000838 0.000000407 19 6 0.000000171 0.000000458 0.000000293 20 6 0.000000102 0.000000256 0.000000127 21 6 0.000000001 -0.000000123 -0.000000028 22 6 -0.000000045 -0.000000083 -0.000000103 23 6 -0.000000260 -0.000000045 -0.000000062 24 6 0.000000221 -0.000000026 0.000000034 25 6 0.000000619 0.000000000 0.000000136 26 6 0.000000516 -0.000000004 0.000000107 27 6 0.000000888 0.000000019 0.000000200 28 6 0.000001347 0.000000068 0.000000326 29 6 0.000001441 0.000000077 0.000000341 30 6 0.000001083 0.000000042 0.000000255 31 6 0.000001716 0.000000105 0.000000427 32 1 -0.000000910 -0.000000449 -0.000000427 33 1 -0.000001398 -0.000000551 -0.000000581 34 1 -0.000001037 0.000000529 0.000000049 35 1 -0.000000123 0.000001093 0.000000557 36 1 0.000000372 -0.000000143 0.000000001 37 1 -0.000000423 -0.000000031 -0.000000095 38 1 0.000000169 -0.000000047 0.000000011 39 1 0.000000809 0.000000015 0.000000185 40 1 0.000001805 0.000000114 0.000000446 41 1 0.000001151 0.000000051 0.000000272 42 1 -0.000000022 -0.000000692 -0.000000370 43 1 -0.000000489 -0.000000830 -0.000000540 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002027 RMS 0.000000593 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 0.000000013 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 Trust test= 0.00D+00 RLast= 3.78D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 0 0 0 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 0 0 ITU= 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00088 0.00357 0.00554 0.00668 0.01098 Eigenvalues --- 0.01194 0.01451 0.01524 0.01618 0.01841 Eigenvalues --- 0.01850 0.01886 0.01985 0.02092 0.02122 Eigenvalues --- 0.02124 0.02156 0.02182 0.02188 0.02216 Eigenvalues --- 0.02229 0.02234 0.02254 0.02260 0.02307 Eigenvalues --- 0.02313 0.02374 0.02428 0.02509 0.02523 Eigenvalues --- 0.02587 0.03437 0.04355 0.05339 0.05448 Eigenvalues --- 0.05618 0.06216 0.06386 0.07206 0.07487 Eigenvalues --- 0.08084 0.08126 0.09305 0.12794 0.13362 Eigenvalues --- 0.15387 0.15739 0.15835 0.15916 0.15988 Eigenvalues --- 0.16002 0.16008 0.16010 0.16042 0.16127 Eigenvalues --- 0.16266 0.16647 0.19907 0.21666 0.22053 Eigenvalues --- 0.22850 0.23068 0.23371 0.23429 0.23656 Eigenvalues --- 0.23948 0.24350 0.24789 0.24912 0.24936 Eigenvalues --- 0.25203 0.25832 0.25872 0.26295 0.26648 Eigenvalues --- 0.27609 0.31309 0.32941 0.34347 0.34679 Eigenvalues --- 0.34929 0.35395 0.35500 0.35800 0.35861 Eigenvalues --- 0.35884 0.35953 0.35997 0.36091 0.36287 Eigenvalues --- 0.36454 0.36568 0.36960 0.38344 0.39945 Eigenvalues --- 0.40607 0.41241 0.41767 0.42311 0.43015 Eigenvalues --- 0.43807 0.44733 0.45057 0.46121 0.46276 Eigenvalues --- 0.46763 0.47256 0.47451 0.47777 0.49469 Eigenvalues --- 0.49964 0.51692 0.52336 0.52822 0.53476 Eigenvalues --- 0.53623 0.54435 0.54737 0.56414 0.57070 Eigenvalues --- 0.60963 0.67553 1.28703 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 109 108 107 106 105 104 103 102 101 100 RFO step: Lambda=-3.40402517D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.78547282D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002411 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34424 -0.00000 0.00000 0.00000 0.00000 3.34424 R2 3.19374 0.00000 0.00000 0.00000 0.00000 3.19374 R3 2.53761 -0.00000 0.00000 0.00000 0.00000 2.53761 R4 2.57882 0.00000 0.00000 0.00000 0.00000 2.57882 R5 1.82276 0.00000 0.00000 0.00000 0.00000 1.82276 R6 2.66387 -0.00000 0.00000 -0.00000 -0.00000 2.66387 R7 2.56532 -0.00000 0.00000 -0.00000 -0.00000 2.56532 R8 2.48643 0.00000 0.00000 -0.00000 -0.00000 2.48643 R9 2.55376 0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48837 0.00000 0.00000 -0.00000 -0.00000 2.48837 R11 2.54294 0.00000 0.00000 0.00000 0.00000 2.54294 R12 2.71707 0.00000 0.00000 0.00000 0.00000 2.71707 R13 2.52435 0.00000 0.00000 0.00000 0.00000 2.52435 R14 2.53347 0.00000 0.00000 -0.00000 -0.00000 2.53347 R15 2.18966 0.00000 0.00000 -0.00000 -0.00000 2.18966 R16 2.03527 -0.00000 0.00000 -0.00000 -0.00000 2.03527 R17 2.03345 0.00000 0.00000 0.00000 0.00000 2.03345 R18 2.91675 0.00000 0.00000 0.00000 0.00000 2.91675 R19 2.04768 0.00000 0.00000 0.00000 0.00000 2.04768 R20 2.05702 0.00000 0.00000 0.00000 0.00000 2.05702 R21 2.95420 0.00000 0.00000 0.00000 0.00000 2.95420 R22 2.77511 0.00000 0.00000 0.00000 0.00000 2.77511 R23 2.63483 0.00000 0.00000 0.00000 0.00000 2.63483 R24 2.62753 0.00000 0.00000 -0.00000 -0.00000 2.62753 R25 2.61390 0.00000 0.00000 0.00000 0.00000 2.61390 R26 2.03921 0.00000 0.00000 -0.00000 -0.00000 2.03921 R27 2.63618 -0.00000 0.00000 -0.00000 -0.00000 2.63618 R28 2.59433 -0.00000 0.00000 -0.00000 -0.00000 2.59433 R29 2.04946 -0.00000 0.00000 -0.00000 -0.00000 2.04946 R30 2.57046 -0.00000 0.00000 -0.00000 -0.00000 2.57046 R31 2.61316 -0.00000 0.00000 -0.00000 -0.00000 2.61316 R32 2.04186 -0.00000 0.00000 -0.00000 -0.00000 2.04186 R33 2.63261 -0.00000 0.00000 -0.00000 -0.00000 2.63261 R34 2.03518 0.00000 0.00000 0.00000 0.00000 2.03518 R35 2.77465 0.00000 0.00000 -0.00000 -0.00000 2.77465 R36 2.64018 0.00000 0.00000 -0.00000 -0.00000 2.64018 R37 2.64122 -0.00000 0.00000 -0.00000 -0.00000 2.64122 R38 2.61167 0.00000 0.00000 0.00000 0.00000 2.61167 R39 2.04217 0.00000 0.00000 0.00000 0.00000 2.04217 R40 2.64088 0.00000 0.00000 0.00000 0.00000 2.64088 R41 2.04100 0.00000 0.00000 0.00000 0.00000 2.04100 R42 2.64127 0.00000 0.00000 0.00000 0.00000 2.64127 R43 2.69881 0.00000 0.00000 0.00000 0.00000 2.69881 R44 2.61109 0.00000 0.00000 0.00000 0.00000 2.61109 R45 2.04124 0.00000 0.00000 0.00000 0.00000 2.04124 R46 2.04053 0.00000 0.00000 0.00000 0.00000 2.04053 A1 1.55286 0.00000 0.00000 0.00000 0.00000 1.55286 A2 1.89948 -0.00000 0.00000 -0.00000 -0.00000 1.89948 A3 1.78828 0.00000 0.00000 0.00000 0.00000 1.78828 A4 1.78391 0.00000 0.00000 0.00000 0.00000 1.78391 A5 1.91521 -0.00000 0.00000 -0.00000 -0.00000 1.91521 A6 2.10281 0.00000 0.00000 -0.00000 -0.00000 2.10281 A7 2.25650 -0.00000 0.00000 0.00000 0.00000 2.25650 A8 1.95894 0.00000 0.00000 -0.00000 -0.00000 1.95894 A9 2.01197 -0.00000 0.00000 -0.00000 -0.00000 2.01197 A10 2.15007 0.00000 0.00000 0.00000 0.00000 2.15007 A11 2.12112 -0.00000 0.00000 -0.00000 -0.00000 2.12112 A12 1.92524 -0.00000 0.00000 -0.00000 -0.00000 1.92524 A13 2.21875 0.00000 0.00000 -0.00000 -0.00000 2.21875 A14 2.13919 0.00000 0.00000 0.00000 0.00000 2.13919 A15 1.93450 0.00000 0.00000 0.00000 0.00000 1.93450 A16 1.87756 0.00000 0.00000 -0.00000 -0.00000 1.87756 A17 1.91910 -0.00000 0.00000 0.00000 0.00000 1.91910 A18 1.92570 -0.00000 0.00000 -0.00000 -0.00000 1.92570 A19 1.88581 -0.00000 0.00000 -0.00000 -0.00000 1.88581 A20 1.92151 0.00000 0.00000 0.00000 0.00000 1.92151 A21 1.83263 -0.00000 0.00000 -0.00000 -0.00000 1.83263 A22 1.94308 0.00000 0.00000 0.00000 0.00000 1.94308 A23 1.95931 0.00000 0.00000 -0.00000 -0.00000 1.95931 A24 1.91532 -0.00000 0.00000 -0.00000 -0.00000 1.91532 A25 1.97051 -0.00000 0.00000 -0.00000 -0.00000 1.97051 A26 1.84494 0.00000 0.00000 0.00000 0.00000 1.84494 A27 2.09276 0.00000 0.00000 -0.00000 -0.00000 2.09276 A28 2.11351 -0.00000 0.00000 0.00000 0.00000 2.11351 A29 2.07288 -0.00000 0.00000 -0.00000 -0.00000 2.07288 A30 2.07531 -0.00000 0.00000 0.00000 0.00000 2.07531 A31 2.13493 0.00000 0.00000 -0.00000 -0.00000 2.13493 A32 2.07045 -0.00000 0.00000 0.00000 0.00000 2.07045 A33 2.06678 -0.00000 0.00000 -0.00000 -0.00000 2.06678 A34 2.08972 -0.00000 0.00000 -0.00000 -0.00000 2.08972 A35 2.12474 0.00000 0.00000 0.00000 0.00000 2.12474 A36 2.05626 -0.00000 0.00000 -0.00000 -0.00000 2.05626 A37 2.07205 -0.00000 0.00000 0.00000 0.00000 2.07205 A38 2.15264 0.00000 0.00000 0.00000 0.00000 2.15264 A39 2.11738 0.00000 0.00000 0.00000 0.00000 2.11738 A40 2.05698 0.00000 0.00000 0.00000 0.00000 2.05698 A41 2.11133 -0.00000 0.00000 -0.00000 -0.00000 2.11133 A42 2.11337 -0.00000 0.00000 -0.00000 -0.00000 2.11337 A43 2.22921 0.00000 0.00000 0.00000 0.00000 2.22921 A44 2.04357 -0.00000 0.00000 0.00000 0.00000 2.04357 A45 2.01020 -0.00000 0.00000 -0.00000 -0.00000 2.01020 A46 1.96628 -0.00000 0.00000 -0.00000 -0.00000 1.96628 A47 2.19193 0.00000 0.00000 0.00000 0.00000 2.19193 A48 2.12377 -0.00000 0.00000 -0.00000 -0.00000 2.12377 A49 1.94758 -0.00000 0.00000 -0.00000 -0.00000 1.94758 A50 2.10236 0.00000 0.00000 0.00000 0.00000 2.10236 A51 2.23321 0.00000 0.00000 -0.00000 -0.00000 2.23321 A52 1.99908 -0.00000 0.00000 0.00000 0.00000 1.99908 A53 2.09328 0.00000 0.00000 0.00000 0.00000 2.09328 A54 2.19076 -0.00000 0.00000 -0.00000 -0.00000 2.19076 A55 2.12246 -0.00000 0.00000 -0.00000 -0.00000 2.12246 A56 2.08037 0.00000 0.00000 0.00000 0.00000 2.08037 A57 2.08036 -0.00000 0.00000 0.00000 0.00000 2.08036 A58 2.10554 0.00000 0.00000 -0.00000 -0.00000 2.10554 A59 2.10442 -0.00000 0.00000 -0.00000 -0.00000 2.10442 A60 2.07321 -0.00000 0.00000 0.00000 0.00000 2.07321 A61 2.08986 -0.00000 0.00000 -0.00000 -0.00000 2.08986 A62 2.10170 0.00000 0.00000 0.00000 0.00000 2.10170 A63 2.09162 -0.00000 0.00000 -0.00000 -0.00000 2.09162 A64 2.09527 -0.00000 0.00000 0.00000 0.00000 2.09527 A65 2.09238 0.00000 0.00000 -0.00000 -0.00000 2.09238 A66 2.09554 0.00000 0.00000 -0.00000 -0.00000 2.09554 A67 2.09022 0.00000 0.00000 -0.00000 -0.00000 2.09022 A68 2.09117 -0.00000 0.00000 -0.00000 -0.00000 2.09117 A69 2.10179 0.00000 0.00000 0.00000 0.00000 2.10179 A70 2.10512 0.00000 0.00000 -0.00000 -0.00000 2.10512 A71 2.07568 -0.00000 0.00000 0.00000 0.00000 2.07568 A72 2.10239 0.00000 0.00000 0.00000 0.00000 2.10239 A73 3.14039 -0.00000 0.00000 -0.00000 -0.00000 3.14039 A74 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D1 -0.00331 -0.00000 0.00000 -0.00000 -0.00000 -0.00331 D2 3.08612 -0.00000 0.00000 -0.00000 -0.00000 3.08612 D3 -0.00231 0.00000 0.00000 -0.00000 -0.00000 -0.00231 D4 3.13036 0.00000 0.00000 -0.00000 -0.00000 3.13036 D5 -2.86311 -0.00000 0.00000 -0.00000 -0.00000 -2.86312 D6 -0.79163 -0.00000 0.00000 -0.00000 -0.00000 -0.79163 D7 1.27285 0.00000 0.00000 0.00000 0.00000 1.27285 D8 0.00408 0.00000 0.00000 0.00000 0.00000 0.00408 D9 3.13865 -0.00000 0.00000 -0.00000 -0.00000 3.13865 D10 -0.01312 -0.00000 0.00000 -0.00000 -0.00000 -0.01312 D11 3.13016 -0.00000 0.00000 0.00000 0.00000 3.13016 D12 -0.01427 -0.00000 0.00000 -0.00000 -0.00000 -0.01427 D13 -3.02741 -0.00000 0.00000 -0.00000 -0.00000 -3.02741 D14 0.00631 0.00000 0.00000 -0.00000 -0.00000 0.00631 D15 -3.12838 0.00000 0.00000 0.00000 0.00000 -3.12838 D16 0.01816 0.00000 0.00000 0.00000 0.00000 0.01816 D17 -3.12503 0.00000 0.00000 -0.00000 -0.00000 -3.12503 D18 3.01664 0.00000 0.00000 0.00000 0.00000 3.01664 D19 -0.12655 0.00000 0.00000 -0.00000 -0.00000 -0.12655 D20 1.74106 0.00000 0.00000 0.00000 0.00000 1.74106 D21 -0.36561 0.00000 0.00000 0.00000 0.00000 -0.36561 D22 -2.45820 0.00000 0.00000 0.00000 0.00000 -2.45820 D23 -1.24411 0.00000 0.00000 0.00000 0.00000 -1.24411 D24 2.93240 0.00000 0.00000 0.00000 0.00000 2.93240 D25 0.83981 -0.00000 0.00000 0.00000 0.00000 0.83981 D26 0.00822 0.00000 0.00000 0.00000 0.00000 0.00822 D27 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1.03634 D45 0.08882 0.00000 0.00000 0.00000 0.00000 0.08882 D46 -3.02962 -0.00000 0.00000 0.00000 0.00000 -3.02962 D47 -1.97871 0.00000 0.00000 0.00000 0.00000 -1.97870 D48 1.18603 0.00000 0.00000 0.00000 0.00000 1.18604 D49 2.21044 0.00000 0.00000 0.00000 0.00000 2.21045 D50 -0.90800 0.00000 0.00000 0.00000 0.00000 -0.90800 D51 -3.07612 0.00000 0.00000 0.00000 0.00000 -3.07612 D52 -0.01163 0.00000 0.00000 0.00000 0.00000 -0.01163 D53 -0.02989 0.00000 0.00000 -0.00000 -0.00000 -0.02989 D54 3.03459 -0.00000 0.00000 -0.00000 -0.00000 3.03459 D55 0.05172 -0.00000 0.00000 -0.00000 -0.00000 0.05172 D56 3.13505 -0.00000 0.00000 -0.00000 -0.00000 3.13505 D57 -2.99332 0.00000 0.00000 -0.00000 -0.00000 -2.99332 D58 0.09000 -0.00000 0.00000 -0.00000 -0.00000 0.09000 D59 3.13999 -0.00000 0.00000 0.00000 0.00000 3.13999 D60 -0.06866 0.00000 0.00000 0.00000 0.00000 -0.06866 D61 0.07263 0.00000 0.00000 0.00000 0.00000 0.07263 D62 -3.13603 0.00000 0.00000 0.00000 0.00000 -3.13603 D63 -3.10264 0.00000 0.00000 -0.00000 -0.00000 -3.10264 D64 0.10829 -0.00000 0.00000 -0.00000 -0.00000 0.10828 D65 0.10687 0.00000 0.00000 -0.00000 -0.00000 0.10687 D66 -2.96539 -0.00000 0.00000 -0.00000 -0.00000 -2.96539 D67 -0.04617 -0.00000 0.00000 0.00000 0.00000 -0.04617 D68 3.02264 0.00000 0.00000 0.00000 0.00000 3.02264 D69 3.03001 -0.00000 0.00000 0.00000 0.00000 3.03001 D70 -0.05150 0.00000 0.00000 0.00000 0.00000 -0.05150 D71 0.09394 0.00000 0.00000 -0.00000 -0.00000 0.09394 D72 -3.10423 -0.00000 0.00000 -0.00000 -0.00000 -3.10423 D73 -3.07043 0.00000 0.00000 0.00000 0.00000 -3.07043 D74 0.01459 0.00000 0.00000 -0.00000 -0.00000 0.01459 D75 0.00762 -0.00000 0.00000 0.00000 0.00000 0.00763 D76 3.13738 0.00000 0.00000 -0.00000 -0.00000 3.13737 D77 -3.12421 -0.00000 0.00000 0.00000 0.00000 -3.12421 D78 0.00554 0.00000 0.00000 0.00000 0.00000 0.00554 D79 -3.06108 0.00000 0.00000 0.00004 0.00004 -3.06105 D80 0.08036 0.00000 0.00000 0.00004 0.00004 0.08039 D81 0.09294 0.00000 0.00000 0.00004 0.00004 0.09298 D82 -3.04881 0.00000 0.00000 0.00004 0.00004 -3.04877 D83 -3.13844 -0.00000 0.00000 0.00000 0.00000 -3.13844 D84 0.01037 0.00000 0.00000 0.00000 0.00000 0.01037 D85 0.00330 -0.00000 0.00000 0.00000 0.00000 0.00331 D86 -3.13107 0.00000 0.00000 0.00000 0.00000 -3.13107 D87 3.13867 0.00000 0.00000 -0.00000 -0.00000 3.13867 D88 -0.00176 0.00000 0.00000 -0.00000 -0.00000 -0.00176 D89 -0.00307 -0.00000 0.00000 -0.00000 -0.00000 -0.00307 D90 3.13969 0.00000 0.00000 -0.00000 -0.00000 3.13968 D91 -0.00119 0.00000 0.00000 -0.00000 -0.00000 -0.00119 D92 -3.14033 0.00000 0.00000 0.00000 0.00000 -3.14033 D93 3.13331 -0.00000 0.00000 -0.00000 -0.00000 3.13330 D94 -0.00583 -0.00000 0.00000 -0.00000 -0.00000 -0.00583 D95 -0.00119 -0.00000 0.00000 -0.00000 -0.00000 -0.00119 D96 3.14154 -0.00000 0.00000 0.00000 0.00000 3.14154 D97 3.13796 -0.00000 0.00000 -0.00000 -0.00000 3.13796 D98 -0.00250 -0.00000 0.00000 -0.00000 -0.00000 -0.00250 D99 0.00142 -0.00000 0.00000 0.00000 0.00000 0.00142 D100 -3.14100 -0.00000 0.00000 0.00000 0.00000 -3.14100 D101 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D102 -0.00054 -0.00000 0.00000 -0.00000 -0.00000 -0.00054 D103 0.00073 0.00000 0.00000 0.00000 0.00000 0.00073 D104 3.14114 0.00000 0.00000 0.00000 0.00000 3.14114 D105 -3.14003 0.00000 0.00000 0.00000 0.00000 -3.14003 D106 0.00038 -0.00000 0.00000 0.00000 0.00000 0.00038 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 0.000024 0.000004 NO Predicted change in Energy=-3.127774D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230414 5.330083 7.763596 2 9 0 -0.203578 7.355441 1.467813 3 9 0 3.054940 10.102380 4.835542 4 8 0 2.795738 5.892481 5.092400 5 1 0 1.848577 5.713664 5.056488 6 7 0 4.825373 6.250006 1.486284 7 7 0 4.794782 8.246440 2.543004 8 7 0 4.713262 7.233237 3.433531 9 7 0 1.924306 7.702738 8.770838 10 7 0 -0.168173 9.200034 15.905343 11 6 0 4.864258 7.603933 1.395709 12 6 0 4.719666 6.055148 2.783238 13 6 0 4.478085 7.503264 4.826040 14 6 0 2.992690 7.285279 5.184377 15 6 0 2.086295 8.055942 4.170264 16 6 0 1.291248 7.347099 3.270548 17 6 0 0.557317 8.048041 2.330699 18 6 0 0.529608 9.442652 2.312418 19 6 0 1.357725 10.111260 3.179559 20 6 0 2.141005 9.441475 4.067297 21 6 0 2.641611 7.810410 6.510102 22 6 0 2.259314 7.094468 7.629692 23 6 0 1.765542 5.490817 9.380487 24 6 0 1.654978 6.829082 9.751420 25 6 0 1.266451 7.316553 11.080809 26 6 0 1.070483 6.442319 12.152849 27 6 0 0.701261 6.922707 13.394993 28 6 0 0.523253 8.296111 13.582260 29 6 0 0.719691 9.179044 12.516706 30 6 0 1.088484 8.688656 11.278691 31 6 0 0.141667 8.795876 14.864535 32 1 0 4.952244 8.129949 0.460010 33 1 0 4.647777 5.110990 3.294408 34 1 0 1.281008 6.268628 3.235133 35 1 0 -0.185311 9.941274 1.667078 36 1 0 2.660966 8.883476 6.635187 37 1 0 1.585618 4.618595 9.986064 38 1 0 1.211453 5.378270 12.027271 39 1 0 0.551849 6.243779 14.221576 40 1 0 0.581590 10.239928 12.665831 41 1 0 1.242811 9.360572 10.447618 42 1 0 4.763426 8.531814 5.012636 43 1 0 5.075296 6.832088 5.440657 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.047218 0.000000 3 F 5.659342 5.431870 0.000000 4 O 2.787682 4.926842 4.225684 0.000000 5 H 2.760683 4.448074 4.556858 0.964561 0.000000 6 N 6.854540 5.149046 5.403031 4.153470 4.679245 7 N 6.506589 5.189751 3.424513 4.004587 4.627383 8 N 5.341908 5.296630 3.598284 2.868164 3.626225 9 N 2.595714 7.614636 4.745858 4.191340 4.214090 10 N 9.328333 14.554933 11.564739 11.689500 11.572369 11 C 7.256549 5.074437 4.620424 4.568738 5.105756 12 C 5.614807 5.259224 4.833565 3.010015 3.677965 13 C 4.289985 5.763463 2.963248 2.344325 3.189057 14 C 3.325090 4.902439 2.839298 1.409658 1.948159 15 C 4.512550 3.610743 2.359825 2.456462 2.515585 16 C 5.013767 2.341886 3.626484 2.774625 2.483607 17 C 6.301025 1.342844 4.090558 4.157398 3.813999 18 C 7.037137 2.367988 3.630247 5.046519 4.814036 19 C 6.680916 3.600317 2.371265 4.850251 4.806522 20 C 5.529391 4.075037 1.364651 3.751649 3.867892 21 C 2.809333 5.807476 2.868469 2.389997 2.671749 22 C 1.769695 6.640987 4.181845 2.858387 2.949018 23 C 1.690052 8.364488 6.601937 4.428355 4.330534 24 C 2.555302 8.505847 6.069615 4.887231 4.829495 25 C 3.984870 9.724824 7.068442 6.342534 6.261036 26 C 4.674190 10.799400 8.418854 7.288949 7.175982 27 C 6.048752 11.969279 9.429439 8.624457 8.503458 28 C 6.750450 12.172632 9.283163 9.111495 9.006348 29 C 6.299908 11.236369 8.081226 8.380441 8.302897 30 C 4.993987 9.985000 6.883293 7.000250 6.938597 31 C 8.172999 13.478361 10.524961 10.534155 10.421678 32 H 8.281906 5.310182 5.160962 5.578155 6.049693 33 H 5.085792 5.648863 5.461337 2.696952 3.362092 34 H 4.721145 2.551192 4.517277 2.425970 1.986819 35 H 8.016628 2.593563 4.534792 6.083765 5.787701 36 H 3.753036 6.102643 2.208996 3.368145 3.633177 37 H 2.421021 9.124262 7.665421 5.199532 5.056585 38 H 4.384009 10.835759 8.799808 7.132098 7.007870 39 H 6.734829 12.824389 10.452363 9.407460 9.271536 40 H 7.131417 11.590184 8.212783 9.008862 8.943960 41 H 4.942082 9.313941 5.943861 6.566399 6.536909 42 H 4.922907 6.214560 2.327437 3.293059 4.054656 43 H 3.968050 6.627511 3.891377 2.490086 3.436593 6 7 8 9 10 6 N 0.000000 7 N 2.259058 0.000000 8 N 2.184281 1.351394 0.000000 9 N 7.974419 6.879038 6.040327 0.000000 10 N 15.541797 14.286090 13.536720 7.584295 0.000000 11 C 1.357510 1.316787 2.076760 7.940126 15.440284 12 C 1.315764 2.205701 1.345666 6.810283 14.351687 13 C 3.584025 2.421747 1.437812 4.703510 12.133330 14 C 4.255163 3.338895 2.455308 3.765424 11.340037 15 C 4.238832 3.165464 2.849662 4.616955 12.004319 16 C 4.108193 3.689564 3.427784 5.548012 12.853067 17 C 4.707682 4.247416 4.376302 6.592669 13.642741 18 C 5.415633 4.435741 4.862239 6.832545 13.612985 19 C 5.459033 3.961832 4.427996 6.114278 12.849291 20 C 4.904379 3.285439 3.448838 5.019309 12.063579 21 C 5.695825 4.534769 3.753685 2.374247 9.904368 22 C 6.711128 5.799140 4.863011 1.335828 8.877641 23 C 8.500434 7.970001 6.862314 2.299885 7.750568 24 C 8.871258 7.989276 7.030801 1.340654 6.842227 25 C 10.288749 9.284822 8.388581 2.432668 5.374177 26 C 11.309810 10.463000 9.482715 3.708864 4.818763 27 C 12.620546 11.673682 10.743524 4.846349 3.499141 28 C 13.000286 11.836959 11.030982 5.046268 2.586864 29 C 12.128731 10.814381 10.111322 4.202630 3.503085 30 C 10.761161 9.499706 8.763777 2.821339 4.821474 31 C 14.401256 13.182317 12.410043 6.442507 1.158718 32 H 2.145581 2.092183 3.114969 8.855551 16.307117 33 H 2.144345 3.227579 2.127810 6.642721 14.104940 34 H 3.952384 4.091135 3.570741 5.754523 13.085392 35 H 6.226162 5.333013 5.869398 7.741119 14.257557 36 H 6.175032 4.658856 4.145577 2.549081 9.697424 37 H 9.241417 8.880267 7.717137 3.332180 7.687863 38 H 11.177333 10.536506 9.463400 4.063948 5.616822 39 H 13.433195 12.585792 11.605098 5.807129 3.477492 40 H 12.606008 11.144353 10.552074 4.838511 3.483958 41 H 10.139816 8.737316 8.109685 2.454473 5.639452 42 H 4.200672 2.486263 2.045090 4.782473 11.975736 43 H 4.004791 3.236583 2.078591 4.666570 11.941976 11 12 13 14 15 11 C 0.000000 12 C 2.084437 0.000000 13 C 3.453467 2.515639 0.000000 14 C 4.237725 3.203301 1.543477 0.000000 15 C 3.952157 3.586315 2.540896 1.563297 0.000000 16 C 4.043190 3.696032 3.549630 2.561537 1.394291 17 C 4.429580 4.636978 4.679309 3.828358 2.392036 18 C 4.796919 5.408645 5.066556 4.355362 2.792459 19 C 4.665253 5.283159 4.387390 3.831263 2.395129 20 C 4.234389 4.445842 3.129584 2.573405 1.390431 21 C 5.580305 4.613976 2.510585 1.468524 2.417334 22 C 6.775532 5.533682 3.598683 2.560042 3.594720 23 C 8.821789 7.250449 5.670169 4.725814 5.816285 24 C 8.984307 7.651591 5.716976 4.780739 5.730665 25 C 10.335761 9.075545 7.033604 6.144004 6.998176 26 C 11.465519 10.062607 8.149815 7.277710 8.207151 27 C 12.719176 11.380228 9.382345 8.532076 9.396711 28 C 12.955132 11.800452 9.640575 8.811602 9.543922 29 C 11.972259 10.977200 8.722391 7.906700 8.531826 30 C 10.635150 9.606954 7.384528 6.537287 7.205948 31 C 14.322460 13.207097 11.011210 10.203709 10.894793 32 H 1.077018 3.123504 4.436190 5.183914 4.688830 33 H 3.141129 1.076057 2.845640 3.322474 4.000132 34 H 4.243371 3.474787 3.778440 2.786214 2.171969 35 H 5.570902 6.356617 6.137605 5.433727 3.870479 36 H 5.826135 5.203383 2.912030 2.183831 2.662875 37 H 9.667260 7.985402 6.581301 5.669855 6.774184 38 H 11.459785 9.910493 8.188053 7.323571 8.346726 39 H 13.599623 12.175461 10.260493 9.418778 10.327988 40 H 12.341205 11.502248 9.172476 8.397351 8.899921 41 H 9.906448 9.041962 6.746757 5.922045 6.466738 42 H 3.735410 3.332568 1.083584 2.172291 2.846590 43 H 4.123334 2.791413 1.088527 2.146697 3.470712 16 17 18 19 20 16 C 0.000000 17 C 1.383217 0.000000 18 C 2.426819 1.395005 0.000000 19 C 2.766457 2.370251 1.372861 0.000000 20 C 2.396520 2.732306 2.382478 1.360228 0.000000 21 C 3.540176 4.676340 4.974466 4.246739 2.979643 22 C 4.472484 5.646718 6.064590 5.451384 4.267680 23 C 6.403287 7.595966 8.191588 7.743792 6.631640 24 C 6.511708 7.599856 7.964668 7.351898 6.274557 25 C 7.810360 8.809221 9.052508 8.381436 7.380344 26 C 8.930993 9.965757 10.301875 9.698638 8.690058 27 C 10.150497 11.122307 11.366752 10.721610 9.768468 28 C 10.383730 11.254347 11.328015 10.592795 9.719233 29 C 9.443206 10.249891 10.209462 9.405234 8.572136 30 C 8.122268 8.986606 9.015259 8.227529 7.326577 31 C 11.740572 12.563004 12.574754 11.821493 10.999750 32 H 4.681332 4.777193 4.971350 4.923628 4.757698 33 H 4.033242 5.127072 6.056973 5.986680 5.063039 34 H 1.079101 2.123215 3.389754 3.843800 3.391025 35 H 3.388375 2.139210 1.084526 2.167361 3.379733 36 H 3.944284 4.863322 4.851978 3.891948 2.678764 37 H 7.254622 8.451220 9.125323 8.749276 7.655092 38 H 8.975682 10.078645 10.552842 10.035169 8.985260 39 H 11.031276 12.026984 12.331315 11.727446 10.763831 40 H 9.856136 10.565032 10.384195 9.518839 8.775197 41 H 7.454311 8.250879 8.166815 7.307627 6.443740 42 H 4.061335 5.011803 5.103530 4.177753 2.932275 43 H 4.392451 5.618052 6.104441 5.448474 4.159938 21 22 23 24 25 21 C 0.000000 22 C 1.382826 0.000000 23 C 3.793036 2.425034 0.000000 24 C 3.527406 2.222022 1.393115 0.000000 25 C 4.798575 3.597958 2.544307 1.468283 0.000000 26 C 6.015041 4.722030 3.012384 2.501616 1.397126 27 C 7.207961 5.974590 4.393093 3.767488 2.414540 28 C 7.398565 6.315926 5.202678 4.255386 2.787317 29 C 6.453389 5.531618 4.953049 3.747518 2.414461 30 C 5.091459 4.150599 3.779915 2.472142 1.397675 31 C 8.775957 7.728012 6.605692 5.683514 4.215462 32 H 6.484192 7.728417 9.833361 9.944572 11.271559 33 H 4.653199 5.332319 6.744768 7.321317 8.770741 34 H 3.867008 4.577253 6.213302 6.551027 7.915364 35 H 5.998912 7.045087 9.116417 8.856013 9.880035 36 H 1.080505 2.085884 4.455175 3.865676 4.915635 37 H 4.835817 3.483720 1.076972 2.223988 2.929047 38 H 6.196759 4.835499 2.706502 2.735155 2.157721 39 H 8.141761 6.862364 5.047390 4.641311 3.394984 40 H 6.931035 6.170200 5.894852 4.613006 3.395210 41 H 4.456868 3.756223 4.048089 2.657633 2.139977 42 H 2.695352 3.896860 6.108444 5.917585 7.108334 43 H 2.832605 3.576377 5.317494 5.502842 6.822999 26 27 28 29 30 26 C 0.000000 27 C 1.382035 0.000000 28 C 2.404001 1.397495 0.000000 29 C 2.783004 2.421319 1.397700 0.000000 30 C 2.410499 2.783389 2.404165 1.381727 0.000000 31 C 3.708796 2.445702 1.428146 2.448107 3.710288 32 H 12.435379 13.669019 13.850524 12.821038 11.501506 33 H 9.645799 10.994504 11.532415 10.818027 9.445477 34 H 8.921891 10.197386 10.571088 9.743367 8.401930 35 H 11.125246 12.142559 12.049074 10.913956 9.776231 36 H 6.239670 7.306165 7.292232 6.200659 4.906402 37 H 2.878592 4.208541 5.252178 5.286935 4.299236 38 H 1.080668 2.125146 3.377189 3.863582 3.396197 39 H 2.141969 1.080049 2.149792 3.398608 3.863415 40 H 3.863159 3.398522 2.149807 1.080178 2.141855 41 H 3.384334 3.863093 3.387746 2.141900 1.079801 42 H 8.305809 9.452741 9.564156 8.548787 7.265895 43 H 7.825853 9.078098 9.441936 8.634233 7.309183 31 32 33 34 35 31 C 0.000000 32 H 15.201166 0.000000 33 H 12.951882 4.152184 0.000000 34 H 11.955253 4.964252 3.560726 0.000000 35 H 13.251102 5.579640 7.024143 4.254083 0.000000 36 H 8.606783 6.629522 5.416629 4.505783 5.822571 37 H 6.582868 10.696237 7.375468 6.956325 10.033575 38 H 4.568867 12.464622 9.388432 8.837379 11.406382 39 H 2.663615 14.570580 11.724454 11.010641 13.108405 40 H 2.667043 13.135322 11.430811 10.256630 11.029501 41 H 4.586999 10.725047 8.990058 7.847389 8.914854 42 H 10.885324 4.574227 3.829847 4.517606 6.137534 43 H 10.816961 5.148439 2.784122 4.424753 7.181986 36 37 38 39 40 36 H 0.000000 37 H 5.529373 0.000000 38 H 6.592582 2.209894 0.000000 39 H 8.304798 4.652898 2.449318 0.000000 40 H 6.521689 6.307821 4.943704 4.288407 0.000000 41 H 4.095536 4.776704 4.284276 4.943136 2.476075 42 H 2.678932 7.081436 8.471509 10.381573 8.886889 43 H 3.385865 6.143137 7.773440 9.895060 9.165692 41 42 43 41 H 0.000000 42 H 6.528445 0.000000 43 H 6.793440 1.780319 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3366379 0.0584630 0.0557306 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.4821495977 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.4469036185 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-47478.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= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2688. Iteration 1 A*A^-1 deviation from orthogonality is 4.00D-15 for 3431 1155. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 753. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2646 584. Error on total polarization charges = 0.00602 SCF Done: E(RPW6B95D3) = -1756.79213802 A.U. after 5 cycles NFock= 5 Conv=0.47D-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 -0.000000574 -0.000000079 -0.000000168 2 9 -0.000000984 0.000001117 0.000000379 3 9 0.000000457 -0.000000150 0.000000031 4 8 -0.000000869 -0.000000077 -0.000000219 5 1 -0.000000904 0.000000217 -0.000000075 6 7 -0.000001365 -0.000000469 -0.000000538 7 7 -0.000000537 -0.000000533 -0.000000395 8 7 -0.000000716 -0.000000575 -0.000000464 9 7 0.000000338 -0.000000030 0.000000016 10 7 0.000002022 0.000000130 0.000000499 11 6 -0.000000897 -0.000000494 -0.000000447 12 6 -0.000001155 -0.000000531 -0.000000533 13 6 -0.000000393 -0.000000588 -0.000000394 14 6 -0.000000358 -0.000000125 -0.000000180 15 6 -0.000000306 0.000000171 0.000000069 16 6 -0.000000673 0.000000532 0.000000143 17 6 -0.000000629 0.000000794 0.000000304 18 6 -0.000000178 0.000000860 0.000000405 19 6 0.000000171 0.000000513 0.000000303 20 6 0.000000100 0.000000203 0.000000118 21 6 -0.000000006 -0.000000107 -0.000000088 22 6 -0.000000040 -0.000000098 -0.000000010 23 6 -0.000000236 -0.000000046 -0.000000093 24 6 0.000000253 -0.000000042 0.000000046 25 6 0.000000609 0.000000010 0.000000130 26 6 0.000000516 -0.000000019 0.000000110 27 6 0.000000867 0.000000038 0.000000207 28 6 0.000001344 0.000000072 0.000000329 29 6 0.000001454 0.000000074 0.000000367 30 6 0.000001089 0.000000054 0.000000259 31 6 0.000001732 0.000000092 0.000000404 32 1 -0.000000916 -0.000000447 -0.000000431 33 1 -0.000001394 -0.000000540 -0.000000585 34 1 -0.000001040 0.000000528 0.000000065 35 1 -0.000000143 0.000001099 0.000000557 36 1 0.000000363 -0.000000137 0.000000003 37 1 -0.000000425 -0.000000028 -0.000000109 38 1 0.000000148 -0.000000046 0.000000010 39 1 0.000000801 0.000000014 0.000000173 40 1 0.000001813 0.000000109 0.000000443 41 1 0.000001162 0.000000053 0.000000276 42 1 -0.000000014 -0.000000695 -0.000000375 43 1 -0.000000486 -0.000000825 -0.000000541 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002022 RMS 0.000000593 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 0.000000011 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= -2.23D-11 DEPred=-3.13D-12 R= 7.12D+00 Trust test= 7.12D+00 RLast= 7.73D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 0 ITU= 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00084 0.00371 0.00551 0.00669 0.01094 Eigenvalues --- 0.01193 0.01449 0.01523 0.01619 0.01842 Eigenvalues --- 0.01849 0.01886 0.01982 0.02093 0.02122 Eigenvalues --- 0.02124 0.02149 0.02182 0.02188 0.02216 Eigenvalues --- 0.02229 0.02234 0.02254 0.02260 0.02303 Eigenvalues --- 0.02312 0.02374 0.02430 0.02509 0.02523 Eigenvalues --- 0.02587 0.03437 0.04364 0.05341 0.05447 Eigenvalues --- 0.05617 0.06224 0.06374 0.07172 0.07489 Eigenvalues --- 0.08082 0.08124 0.09305 0.12795 0.13359 Eigenvalues --- 0.15386 0.15738 0.15836 0.15916 0.15987 Eigenvalues --- 0.16002 0.16008 0.16010 0.16042 0.16128 Eigenvalues --- 0.16265 0.16641 0.19900 0.21637 0.22053 Eigenvalues --- 0.22851 0.23070 0.23370 0.23429 0.23654 Eigenvalues --- 0.23948 0.24347 0.24792 0.24911 0.24938 Eigenvalues --- 0.25204 0.25842 0.25873 0.26301 0.26670 Eigenvalues --- 0.27610 0.31328 0.32962 0.34355 0.34680 Eigenvalues --- 0.34931 0.35400 0.35500 0.35799 0.35861 Eigenvalues --- 0.35884 0.35953 0.35997 0.36091 0.36287 Eigenvalues --- 0.36454 0.36569 0.37025 0.38350 0.39950 Eigenvalues --- 0.40582 0.41249 0.41774 0.42315 0.43016 Eigenvalues --- 0.43788 0.44727 0.45060 0.46124 0.46279 Eigenvalues --- 0.46767 0.47256 0.47466 0.47783 0.49478 Eigenvalues --- 0.49969 0.51694 0.52341 0.52823 0.53523 Eigenvalues --- 0.53612 0.54442 0.54735 0.56403 0.57067 Eigenvalues --- 0.60974 0.67561 1.28706 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 110 109 108 107 106 105 104 103 102 101 RFO step: Lambda=-2.59277515D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.38126024D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002504 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34424 -0.00000 0.00000 -0.00000 -0.00000 3.34424 R2 3.19374 -0.00000 0.00000 -0.00000 -0.00000 3.19374 R3 2.53761 0.00000 0.00000 0.00000 0.00000 2.53761 R4 2.57882 0.00000 0.00000 -0.00000 -0.00000 2.57882 R5 1.82276 -0.00000 0.00000 0.00000 0.00000 1.82276 R6 2.66387 0.00000 0.00000 0.00000 0.00000 2.66387 R7 2.56532 -0.00000 0.00000 0.00000 0.00000 2.56532 R8 2.48643 -0.00000 0.00000 0.00000 0.00000 2.48643 R9 2.55376 -0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48837 -0.00000 0.00000 -0.00000 -0.00000 2.48837 R11 2.54294 -0.00000 0.00000 -0.00000 -0.00000 2.54294 R12 2.71707 -0.00000 0.00000 0.00000 0.00000 2.71707 R13 2.52435 -0.00000 0.00000 -0.00000 -0.00000 2.52435 R14 2.53347 0.00000 0.00000 0.00000 0.00000 2.53347 R15 2.18966 -0.00000 0.00000 -0.00000 -0.00000 2.18966 R16 2.03527 -0.00000 0.00000 0.00000 0.00000 2.03527 R17 2.03345 -0.00000 0.00000 0.00000 0.00000 2.03345 R18 2.91675 -0.00000 0.00000 -0.00000 -0.00000 2.91675 R19 2.04768 0.00000 0.00000 -0.00000 -0.00000 2.04768 R20 2.05702 0.00000 0.00000 0.00000 0.00000 2.05702 R21 2.95420 -0.00000 0.00000 -0.00000 -0.00000 2.95420 R22 2.77511 -0.00000 0.00000 -0.00000 -0.00000 2.77511 R23 2.63483 -0.00000 0.00000 -0.00000 -0.00000 2.63483 R24 2.62753 -0.00000 0.00000 0.00000 0.00000 2.62753 R25 2.61390 -0.00000 0.00000 -0.00000 -0.00000 2.61390 R26 2.03921 0.00000 0.00000 0.00000 0.00000 2.03921 R27 2.63618 0.00000 0.00000 0.00000 0.00000 2.63618 R28 2.59433 0.00000 0.00000 -0.00000 -0.00000 2.59433 R29 2.04946 0.00000 0.00000 0.00000 0.00000 2.04946 R30 2.57046 0.00000 0.00000 -0.00000 -0.00000 2.57046 R31 2.61316 -0.00000 0.00000 0.00000 0.00000 2.61316 R32 2.04186 0.00000 0.00000 0.00000 0.00000 2.04186 R33 2.63261 0.00000 0.00000 0.00000 0.00000 2.63261 R34 2.03518 -0.00000 0.00000 -0.00000 -0.00000 2.03518 R35 2.77465 0.00000 0.00000 0.00000 0.00000 2.77465 R36 2.64018 0.00000 0.00000 0.00000 0.00000 2.64018 R37 2.64122 0.00000 0.00000 0.00000 0.00000 2.64122 R38 2.61167 -0.00000 0.00000 -0.00000 -0.00000 2.61167 R39 2.04217 -0.00000 0.00000 -0.00000 -0.00000 2.04217 R40 2.64088 -0.00000 0.00000 -0.00000 -0.00000 2.64088 R41 2.04100 -0.00000 0.00000 -0.00000 -0.00000 2.04100 R42 2.64127 -0.00000 0.00000 -0.00000 -0.00000 2.64127 R43 2.69881 -0.00000 0.00000 -0.00000 -0.00000 2.69881 R44 2.61109 -0.00000 0.00000 -0.00000 -0.00000 2.61109 R45 2.04124 -0.00000 0.00000 -0.00000 -0.00000 2.04124 R46 2.04053 0.00000 0.00000 -0.00000 -0.00000 2.04053 A1 1.55286 -0.00000 0.00000 -0.00000 -0.00000 1.55286 A2 1.89948 0.00000 0.00000 0.00000 0.00000 1.89948 A3 1.78828 -0.00000 0.00000 -0.00000 -0.00000 1.78828 A4 1.78391 -0.00000 0.00000 -0.00000 -0.00000 1.78391 A5 1.91521 0.00000 0.00000 0.00000 0.00000 1.91521 A6 2.10281 -0.00000 0.00000 -0.00000 -0.00000 2.10281 A7 2.25650 0.00000 0.00000 -0.00000 -0.00000 2.25650 A8 1.95894 -0.00000 0.00000 0.00000 0.00000 1.95894 A9 2.01197 0.00000 0.00000 0.00000 0.00000 2.01197 A10 2.15007 -0.00000 0.00000 -0.00000 -0.00000 2.15007 A11 2.12112 -0.00000 0.00000 0.00000 0.00000 2.12112 A12 1.92524 -0.00000 0.00000 -0.00000 -0.00000 1.92524 A13 2.21875 0.00000 0.00000 0.00000 0.00000 2.21875 A14 2.13919 -0.00000 0.00000 -0.00000 -0.00000 2.13919 A15 1.93450 -0.00000 0.00000 -0.00000 -0.00000 1.93450 A16 1.87756 -0.00000 0.00000 -0.00000 -0.00000 1.87756 A17 1.91910 0.00000 0.00000 0.00000 0.00000 1.91910 A18 1.92570 0.00000 0.00000 0.00000 0.00000 1.92570 A19 1.88581 0.00000 0.00000 0.00000 0.00000 1.88581 A20 1.92151 -0.00000 0.00000 -0.00000 -0.00000 1.92151 A21 1.83263 0.00000 0.00000 0.00000 0.00000 1.83263 A22 1.94308 -0.00000 0.00000 -0.00000 -0.00000 1.94308 A23 1.95931 -0.00000 0.00000 0.00000 0.00000 1.95931 A24 1.91532 0.00000 0.00000 0.00000 0.00000 1.91532 A25 1.97051 0.00000 0.00000 0.00000 0.00000 1.97051 A26 1.84494 -0.00000 0.00000 -0.00000 -0.00000 1.84494 A27 2.09276 -0.00000 0.00000 0.00000 0.00000 2.09276 A28 2.11351 0.00000 0.00000 -0.00000 -0.00000 2.11351 A29 2.07288 0.00000 0.00000 -0.00000 -0.00000 2.07288 A30 2.07531 -0.00000 0.00000 -0.00000 -0.00000 2.07531 A31 2.13493 -0.00000 0.00000 -0.00000 -0.00000 2.13493 A32 2.07045 0.00000 0.00000 0.00000 0.00000 2.07045 A33 2.06678 -0.00000 0.00000 -0.00000 -0.00000 2.06678 A34 2.08972 0.00000 0.00000 0.00000 0.00000 2.08972 A35 2.12474 -0.00000 0.00000 -0.00000 -0.00000 2.12474 A36 2.05626 0.00000 0.00000 0.00000 0.00000 2.05626 A37 2.07205 -0.00000 0.00000 -0.00000 -0.00000 2.07205 A38 2.15264 0.00000 0.00000 0.00000 0.00000 2.15264 A39 2.11738 -0.00000 0.00000 -0.00000 -0.00000 2.11738 A40 2.05698 -0.00000 0.00000 -0.00000 -0.00000 2.05698 A41 2.11133 0.00000 0.00000 0.00000 0.00000 2.11133 A42 2.11337 0.00000 0.00000 0.00000 0.00000 2.11337 A43 2.22921 -0.00000 0.00000 -0.00000 -0.00000 2.22921 A44 2.04357 0.00000 0.00000 0.00000 0.00000 2.04357 A45 2.01020 0.00000 0.00000 0.00000 0.00000 2.01020 A46 1.96628 0.00000 0.00000 0.00000 0.00000 1.96628 A47 2.19193 -0.00000 0.00000 -0.00000 -0.00000 2.19193 A48 2.12377 -0.00000 0.00000 0.00000 0.00000 2.12377 A49 1.94758 0.00000 0.00000 0.00000 0.00000 1.94758 A50 2.10236 -0.00000 0.00000 -0.00000 -0.00000 2.10236 A51 2.23321 0.00000 0.00000 0.00000 0.00000 2.23321 A52 1.99908 -0.00000 0.00000 -0.00000 -0.00000 1.99908 A53 2.09328 -0.00000 0.00000 -0.00000 -0.00000 2.09328 A54 2.19076 0.00000 0.00000 0.00000 0.00000 2.19076 A55 2.12246 0.00000 0.00000 0.00000 0.00000 2.12246 A56 2.08037 -0.00000 0.00000 -0.00000 -0.00000 2.08037 A57 2.08036 -0.00000 0.00000 -0.00000 -0.00000 2.08036 A58 2.10554 -0.00000 0.00000 0.00000 0.00000 2.10554 A59 2.10442 0.00000 0.00000 0.00000 0.00000 2.10442 A60 2.07321 0.00000 0.00000 -0.00000 -0.00000 2.07321 A61 2.08986 0.00000 0.00000 0.00000 0.00000 2.08986 A62 2.10170 -0.00000 0.00000 -0.00000 -0.00000 2.10170 A63 2.09162 0.00000 0.00000 0.00000 0.00000 2.09162 A64 2.09527 0.00000 0.00000 -0.00000 -0.00000 2.09527 A65 2.09238 -0.00000 0.00000 0.00000 0.00000 2.09238 A66 2.09554 -0.00000 0.00000 0.00000 0.00000 2.09554 A67 2.09022 0.00000 0.00000 0.00000 0.00000 2.09022 A68 2.09117 0.00000 0.00000 0.00000 0.00000 2.09117 A69 2.10179 -0.00000 0.00000 -0.00000 -0.00000 2.10179 A70 2.10512 -0.00000 0.00000 0.00000 0.00000 2.10512 A71 2.07568 0.00000 0.00000 -0.00000 -0.00000 2.07568 A72 2.10239 0.00000 0.00000 -0.00000 -0.00000 2.10239 A73 3.14039 0.00000 0.00000 0.00000 0.00000 3.14039 A74 3.14133 -0.00000 0.00000 -0.00000 -0.00000 3.14133 D1 -0.00331 0.00000 0.00000 0.00000 0.00000 -0.00331 D2 3.08612 0.00000 0.00000 0.00000 0.00000 3.08612 D3 -0.00231 -0.00000 0.00000 0.00000 0.00000 -0.00231 D4 3.13036 -0.00000 0.00000 0.00000 0.00000 3.13036 D5 -2.86312 0.00000 0.00000 -0.00000 -0.00000 -2.86312 D6 -0.79163 0.00000 0.00000 -0.00000 -0.00000 -0.79163 D7 1.27285 -0.00000 0.00000 -0.00000 -0.00000 1.27285 D8 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0.00000 1.03634 D45 0.08882 -0.00000 0.00000 -0.00000 -0.00000 0.08882 D46 -3.02962 0.00000 0.00000 0.00000 0.00000 -3.02962 D47 -1.97870 -0.00000 0.00000 -0.00000 -0.00000 -1.97871 D48 1.18604 -0.00000 0.00000 -0.00000 -0.00000 1.18604 D49 2.21045 -0.00000 0.00000 -0.00000 -0.00000 2.21045 D50 -0.90800 -0.00000 0.00000 -0.00000 -0.00000 -0.90800 D51 -3.07612 -0.00000 0.00000 -0.00000 -0.00000 -3.07612 D52 -0.01163 -0.00000 0.00000 0.00000 0.00000 -0.01163 D53 -0.02989 -0.00000 0.00000 -0.00000 -0.00000 -0.02989 D54 3.03459 0.00000 0.00000 0.00000 0.00000 3.03459 D55 0.05172 0.00000 0.00000 0.00000 0.00000 0.05172 D56 3.13505 0.00000 0.00000 0.00000 0.00000 3.13505 D57 -2.99332 -0.00000 0.00000 0.00000 0.00000 -2.99332 D58 0.09000 0.00000 0.00000 0.00000 0.00000 0.09000 D59 3.13999 -0.00000 0.00000 -0.00000 -0.00000 3.13999 D60 -0.06866 -0.00000 0.00000 -0.00000 -0.00000 -0.06866 D61 0.07263 -0.00000 0.00000 -0.00000 -0.00000 0.07263 D62 -3.13603 -0.00000 0.00000 -0.00000 -0.00000 -3.13603 D63 -3.10264 0.00000 0.00000 0.00000 0.00000 -3.10264 D64 0.10828 0.00000 0.00000 0.00000 0.00000 0.10828 D65 0.10687 0.00000 0.00000 0.00000 0.00000 0.10687 D66 -2.96539 0.00000 0.00000 0.00000 0.00000 -2.96539 D67 -0.04617 -0.00000 0.00000 -0.00000 -0.00000 -0.04617 D68 3.02264 -0.00000 0.00000 -0.00000 -0.00000 3.02264 D69 3.03001 0.00000 0.00000 0.00000 0.00000 3.03001 D70 -0.05150 -0.00000 0.00000 -0.00000 -0.00000 -0.05150 D71 0.09394 -0.00000 0.00000 0.00000 0.00000 0.09394 D72 -3.10423 0.00000 0.00000 0.00000 0.00000 -3.10423 D73 -3.07043 -0.00000 0.00000 -0.00000 -0.00000 -3.07043 D74 0.01459 -0.00000 0.00000 0.00000 0.00000 0.01459 D75 0.00763 0.00000 0.00000 -0.00000 -0.00000 0.00762 D76 3.13737 -0.00000 0.00000 0.00000 0.00000 3.13738 D77 -3.12421 0.00000 0.00000 -0.00000 -0.00000 -3.12421 D78 0.00554 -0.00000 0.00000 -0.00000 -0.00000 0.00554 D79 -3.06105 -0.00000 0.00000 -0.00004 -0.00004 -3.06109 D80 0.08039 -0.00000 0.00000 -0.00004 -0.00004 0.08035 D81 0.09298 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-0.00000 -0.00000 0.00142 D100 -3.14100 0.00000 0.00000 -0.00000 -0.00000 -3.14100 D101 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D102 -0.00054 0.00000 0.00000 0.00000 0.00000 -0.00054 D103 0.00073 -0.00000 0.00000 -0.00000 -0.00000 0.00073 D104 3.14114 -0.00000 0.00000 -0.00000 -0.00000 3.14114 D105 -3.14003 -0.00000 0.00000 -0.00000 -0.00000 -3.14003 D106 0.00038 0.00000 0.00000 -0.00000 -0.00000 0.00038 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=-3.327844D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230428 5.330084 7.763598 2 9 0 -0.203581 7.355421 1.467819 3 9 0 3.054928 10.102381 4.835539 4 8 0 2.795749 5.892482 5.092402 5 1 0 1.848589 5.713659 5.056491 6 7 0 4.825377 6.250015 1.486282 7 7 0 4.794776 8.246450 2.543002 8 7 0 4.713263 7.233246 3.433529 9 7 0 1.924307 7.702738 8.770838 10 7 0 -0.168177 9.200037 15.905340 11 6 0 4.864254 7.603942 1.395707 12 6 0 4.719672 6.055157 2.783237 13 6 0 4.478087 7.503273 4.826038 14 6 0 2.992694 7.285281 5.184378 15 6 0 2.086293 8.055938 4.170265 16 6 0 1.291248 7.347089 3.270551 17 6 0 0.557311 8.048027 2.330703 18 6 0 0.529594 9.442637 2.312421 19 6 0 1.357710 10.111251 3.179559 20 6 0 2.140995 9.441471 4.067297 21 6 0 2.641613 7.810412 6.510102 22 6 0 2.259320 7.094469 7.629693 23 6 0 1.765554 5.490817 9.380488 24 6 0 1.654982 6.829082 9.751420 25 6 0 1.266453 7.316553 11.080808 26 6 0 1.070440 6.442315 12.152838 27 6 0 0.701216 6.922704 13.394981 28 6 0 0.523251 8.296112 13.582258 29 6 0 0.719733 9.179049 12.516715 30 6 0 1.088528 8.688660 11.278701 31 6 0 0.141664 8.795879 14.864532 32 1 0 4.952236 8.129958 0.460007 33 1 0 4.647789 5.110999 3.294408 34 1 0 1.281014 6.268618 3.235138 35 1 0 -0.185329 9.941254 1.667083 36 1 0 2.660962 8.883477 6.635186 37 1 0 1.585637 4.618593 9.986067 38 1 0 1.211372 5.378262 12.027252 39 1 0 0.551769 6.243773 14.221555 40 1 0 0.581665 10.239936 12.665848 41 1 0 1.242888 9.360579 10.447636 42 1 0 4.763423 8.531825 5.012633 43 1 0 5.075302 6.832101 5.440654 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.047215 0.000000 3 F 5.659342 5.431870 0.000000 4 O 2.787682 4.926842 4.225684 0.000000 5 H 2.760681 4.448073 4.556857 0.964561 0.000000 6 N 6.854541 5.149047 5.403030 4.153471 4.679245 7 N 6.506589 5.189752 3.424512 4.004587 4.627383 8 N 5.341909 5.296631 3.598283 2.868165 3.626225 9 N 2.595714 7.614633 4.745858 4.191340 4.214088 10 N 9.328334 14.554927 11.564737 11.689500 11.572368 11 C 7.256550 5.074438 4.620422 4.568738 5.105757 12 C 5.614808 5.259224 4.833564 3.010015 3.677965 13 C 4.289986 5.763464 2.963247 2.344325 3.189057 14 C 3.325090 4.902439 2.839298 1.409658 1.948159 15 C 4.512549 3.610743 2.359825 2.456462 2.515585 16 C 5.013765 2.341886 3.626484 2.774625 2.483607 17 C 6.301022 1.342844 4.090558 4.157397 3.813999 18 C 7.037134 2.367988 3.630247 5.046518 4.814036 19 C 6.680914 3.600317 2.371265 4.850251 4.806521 20 C 5.529389 4.075037 1.364651 3.751648 3.867892 21 C 2.809333 5.807475 2.868469 2.389997 2.671749 22 C 1.769695 6.640984 4.181845 2.858387 2.949017 23 C 1.690052 8.364484 6.601937 4.428354 4.330532 24 C 2.555302 8.505842 6.069615 4.887230 4.829493 25 C 3.984870 9.724818 7.068442 6.342534 6.261034 26 C 4.674191 10.799376 8.418856 7.288948 7.175973 27 C 6.048752 11.969257 9.429441 8.624457 8.503450 28 C 6.750451 12.172626 9.283162 9.111495 9.006347 29 C 6.299909 11.236380 8.081222 8.380441 8.302902 30 C 4.993988 9.985012 6.883289 7.000250 6.938603 31 C 8.173000 13.478355 10.524959 10.534155 10.421676 32 H 8.281907 5.310183 5.160960 5.578155 6.049694 33 H 5.085793 5.648864 5.461336 2.696953 3.362092 34 H 4.721142 2.551192 4.517277 2.425969 1.986818 35 H 8.016625 2.593563 4.534792 6.083765 5.787700 36 H 3.753036 6.102642 2.208996 3.368145 3.633176 37 H 2.421020 9.124258 7.665421 5.199530 5.056582 38 H 4.384010 10.835722 8.799814 7.132098 7.007855 39 H 6.734830 12.824356 10.452366 9.407460 9.271524 40 H 7.131417 11.590206 8.212776 9.008862 8.943969 41 H 4.942083 9.313970 5.943853 6.566399 6.536921 42 H 4.922907 6.214561 2.327437 3.293059 4.054656 43 H 3.968051 6.627511 3.891376 2.490086 3.436593 6 7 8 9 10 6 N 0.000000 7 N 2.259058 0.000000 8 N 2.184281 1.351394 0.000000 9 N 7.974419 6.879038 6.040328 0.000000 10 N 15.541797 14.286089 13.536720 7.584294 0.000000 11 C 1.357510 1.316787 2.076760 7.940126 15.440283 12 C 1.315764 2.205701 1.345666 6.810283 14.351688 13 C 3.584025 2.421747 1.437812 4.703511 12.133330 14 C 4.255163 3.338894 2.455308 3.765424 11.340037 15 C 4.238832 3.165464 2.849661 4.616954 12.004315 16 C 4.108193 3.689565 3.427785 5.548009 12.853063 17 C 4.707682 4.247417 4.376302 6.592666 13.642736 18 C 5.415633 4.435742 4.862239 6.832541 13.612979 19 C 5.459033 3.961832 4.427996 6.114276 12.849286 20 C 4.904378 3.285438 3.448837 5.019307 12.063575 21 C 5.695825 4.534769 3.753685 2.374247 9.904367 22 C 6.711128 5.799140 4.863012 1.335828 8.877640 23 C 8.500435 7.970001 6.862315 2.299885 7.750569 24 C 8.871258 7.989277 7.030802 1.340654 6.842227 25 C 10.288750 9.284822 8.388583 2.432668 5.374177 26 C 11.309816 10.463008 9.482725 3.708865 4.818763 27 C 12.620552 11.673688 10.743532 4.846350 3.499141 28 C 13.000286 11.836958 11.030983 5.046268 2.586864 29 C 12.128726 10.814374 10.111315 4.202629 3.503085 30 C 10.761156 9.499698 8.763769 2.821337 4.821474 31 C 14.401256 13.182316 12.410043 6.442506 1.158718 32 H 2.145581 2.092183 3.114969 8.855551 16.307116 33 H 2.144345 3.227579 2.127810 6.642722 14.104942 34 H 3.952386 4.091137 3.570742 5.754520 13.085389 35 H 6.226163 5.333014 5.869399 7.741115 14.257548 36 H 6.175032 4.658856 4.145577 2.549081 9.697423 37 H 9.241417 8.880266 7.717137 3.332180 7.687867 38 H 11.177344 10.536522 9.463418 4.063951 5.616822 39 H 13.433203 12.585803 11.605111 5.807130 3.477492 40 H 12.606000 11.144339 10.552061 4.838508 3.483958 41 H 10.139807 8.737301 8.109669 2.454469 5.639452 42 H 4.200672 2.486263 2.045090 4.782475 11.975736 43 H 4.004790 3.236583 2.078591 4.666573 11.941978 11 12 13 14 15 11 C 0.000000 12 C 2.084437 0.000000 13 C 3.453467 2.515639 0.000000 14 C 4.237725 3.203301 1.543477 0.000000 15 C 3.952157 3.586315 2.540896 1.563297 0.000000 16 C 4.043191 3.696033 3.549630 2.561537 1.394291 17 C 4.429581 4.636978 4.679309 3.828358 2.392036 18 C 4.796920 5.408645 5.066556 4.355362 2.792459 19 C 4.665252 5.283158 4.387390 3.831263 2.395129 20 C 4.234388 4.445842 3.129584 2.573405 1.390431 21 C 5.580305 4.613976 2.510586 1.468524 2.417333 22 C 6.775532 5.533683 3.598684 2.560042 3.594719 23 C 8.821790 7.250450 5.670170 4.725814 5.816283 24 C 8.984308 7.651593 5.716978 4.780739 5.730663 25 C 10.335761 9.075546 7.033605 6.144004 6.998174 26 C 11.465526 10.062615 8.149827 7.277712 8.207144 27 C 12.719181 11.380235 9.382355 8.532077 9.396704 28 C 12.955132 11.800453 9.640576 8.811602 9.543920 29 C 11.972253 10.977195 8.722382 7.906698 8.531828 30 C 10.635144 9.606948 7.384518 6.537285 7.205951 31 C 14.322459 13.207097 11.011210 10.203708 10.894790 32 H 1.077018 3.123504 4.436190 5.183914 4.688830 33 H 3.141129 1.076057 2.845640 3.322474 4.000132 34 H 4.243373 3.474788 3.778440 2.786214 2.171969 35 H 5.570903 6.356618 6.137605 5.433727 3.870479 36 H 5.826135 5.203383 2.912030 2.183832 2.662874 37 H 9.667260 7.985402 6.581302 5.669854 6.774182 38 H 11.459797 9.910508 8.188075 7.323575 8.346716 39 H 13.599632 12.175472 10.260509 9.418781 10.327979 40 H 12.341195 11.502238 9.172460 8.397347 8.899926 41 H 9.906436 9.041950 6.746736 5.922040 6.466746 42 H 3.735410 3.332568 1.083584 2.172291 2.846590 43 H 4.123334 2.791412 1.088527 2.146697 3.470712 16 17 18 19 20 16 C 0.000000 17 C 1.383217 0.000000 18 C 2.426819 1.395005 0.000000 19 C 2.766458 2.370251 1.372861 0.000000 20 C 2.396520 2.732306 2.382478 1.360228 0.000000 21 C 3.540175 4.676339 4.974465 4.246738 2.979642 22 C 4.472482 5.646716 6.064588 5.451382 4.267679 23 C 6.403284 7.595962 8.191584 7.743789 6.631639 24 C 6.511705 7.599852 7.964664 7.351895 6.274556 25 C 7.810356 8.809216 9.052503 8.381432 7.380342 26 C 8.930979 9.965738 10.301856 9.698626 8.690052 27 C 10.150484 11.122289 11.366734 10.721598 9.768462 28 C 10.383726 11.254341 11.328009 10.592790 9.719230 29 C 9.443212 10.249899 10.209468 9.405238 8.572136 30 C 8.122276 8.986616 9.015268 8.227534 7.326579 31 C 11.740568 12.562998 12.574748 11.821488 10.999746 32 H 4.681333 4.777194 4.971350 4.923627 4.757697 33 H 4.033242 5.127072 6.056973 5.986680 5.063039 34 H 1.079101 2.123215 3.389754 3.843800 3.391025 35 H 3.388375 2.139210 1.084526 2.167361 3.379733 36 H 3.944283 4.863321 4.851977 3.891946 2.678764 37 H 7.254619 8.451216 9.125320 8.749273 7.655090 38 H 8.975660 10.078616 10.552815 10.035151 8.985252 39 H 11.031257 12.026958 12.331289 11.727429 10.763823 40 H 9.856149 10.565049 10.384211 9.518848 8.775200 41 H 7.454329 8.250903 8.166838 7.307642 6.443746 42 H 4.061336 5.011804 5.103531 4.177754 2.932276 43 H 4.392451 5.618052 6.104441 5.448474 4.159938 21 22 23 24 25 21 C 0.000000 22 C 1.382826 0.000000 23 C 3.793036 2.425034 0.000000 24 C 3.527406 2.222022 1.393115 0.000000 25 C 4.798575 3.597958 2.544308 1.468283 0.000000 26 C 6.015043 4.722032 3.012384 2.501617 1.397126 27 C 7.207963 5.974591 4.393094 3.767489 2.414540 28 C 7.398565 6.315926 5.202679 4.255386 2.787317 29 C 6.453386 5.531617 4.953051 3.747518 2.414461 30 C 5.091456 4.150597 3.779917 2.472142 1.397675 31 C 8.775956 7.728012 6.605694 5.683515 4.215462 32 H 6.484191 7.728417 9.833361 9.944572 11.271559 33 H 4.653199 5.332320 6.744769 7.321319 8.770743 34 H 3.867007 4.577251 6.213299 6.551023 7.915360 35 H 5.998910 7.045085 9.116412 8.856008 9.880029 36 H 1.080505 2.085884 4.455175 3.865677 4.915635 37 H 4.835816 3.483720 1.076972 2.223989 2.929048 38 H 6.196764 4.835503 2.706500 2.735156 2.157721 39 H 8.141764 6.862366 5.047390 4.641311 3.394985 40 H 6.931030 6.170198 5.894854 4.613006 3.395210 41 H 4.456862 3.756220 4.048091 2.657633 2.139977 42 H 2.695353 3.896861 6.108445 5.917587 7.108336 43 H 2.832606 3.576378 5.317496 5.502845 6.823003 26 27 28 29 30 26 C 0.000000 27 C 1.382035 0.000000 28 C 2.404001 1.397495 0.000000 29 C 2.783004 2.421319 1.397700 0.000000 30 C 2.410499 2.783389 2.404165 1.381727 0.000000 31 C 3.708796 2.445702 1.428146 2.448107 3.710288 32 H 12.435384 13.669023 13.850523 12.821033 11.501501 33 H 9.645808 10.994512 11.532416 10.818022 9.445471 34 H 8.921877 10.197373 10.571085 9.743373 8.401937 35 H 11.125224 12.142537 12.049066 10.913965 9.776242 36 H 6.239673 7.306167 7.292230 6.200655 4.906397 37 H 2.878592 4.208542 5.252181 5.286939 4.299240 38 H 1.080668 2.125146 3.377189 3.863581 3.396197 39 H 2.141969 1.080049 2.149792 3.398608 3.863415 40 H 3.863159 3.398522 2.149807 1.080178 2.141855 41 H 3.384334 3.863093 3.387746 2.141899 1.079801 42 H 8.305823 9.452754 9.564156 8.548776 7.265882 43 H 7.825872 9.078114 9.441939 8.634221 7.309170 31 32 33 34 35 31 C 0.000000 32 H 15.201164 0.000000 33 H 12.951883 4.152184 0.000000 34 H 11.955249 4.964254 3.560726 0.000000 35 H 13.251094 5.579642 7.024143 4.254083 0.000000 36 H 8.606781 6.629522 5.416629 4.505782 5.822569 37 H 6.582872 10.696237 7.375468 6.956322 10.033571 38 H 4.568866 12.464632 9.388448 8.837355 11.406348 39 H 2.663615 14.570587 11.724466 11.010621 13.108374 40 H 2.667043 13.135313 11.430802 10.256643 11.029521 41 H 4.586999 10.725037 8.990047 7.847407 8.914881 42 H 10.885325 4.574227 3.829846 4.517607 6.137535 43 H 10.816963 5.148439 2.784121 4.424753 7.181986 36 37 38 39 40 36 H 0.000000 37 H 5.529373 0.000000 38 H 6.592589 2.209889 0.000000 39 H 8.304802 4.652898 2.449317 0.000000 40 H 6.521682 6.307827 4.943704 4.288407 0.000000 41 H 4.095526 4.776709 4.284276 4.943136 2.476075 42 H 2.678932 7.081436 8.471535 10.381592 8.886868 43 H 3.385866 6.143138 7.773472 9.895085 9.165671 41 42 43 41 H 0.000000 42 H 6.528418 0.000000 43 H 6.793413 1.780319 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3366377 0.0584630 0.0557307 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.4822758472 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.4470298669 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-47478.chk" B after Tr= 0.000037 -0.000021 0.000012 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 229. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 2465 2413. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 638. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2766 96. Error on total polarization charges = 0.00602 SCF Done: E(RPW6B95D3) = -1756.79213802 A.U. after 5 cycles NFock= 5 Conv=0.58D-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 -0.000000562 -0.000000080 -0.000000171 2 9 -0.000000990 0.000001128 0.000000390 3 9 0.000000428 -0.000000148 0.000000001 4 8 -0.000000838 -0.000000072 -0.000000220 5 1 -0.000000888 0.000000237 -0.000000080 6 7 -0.000001329 -0.000000480 -0.000000527 7 7 -0.000000529 -0.000000538 -0.000000394 8 7 -0.000000683 -0.000000576 -0.000000439 9 7 0.000000355 -0.000000065 0.000000085 10 7 0.000002022 0.000000132 0.000000511 11 6 -0.000000927 -0.000000483 -0.000000473 12 6 -0.000001197 -0.000000536 -0.000000537 13 6 -0.000000364 -0.000000597 -0.000000405 14 6 -0.000000374 -0.000000209 -0.000000145 15 6 -0.000000341 0.000000287 0.000000020 16 6 -0.000000711 0.000000512 0.000000123 17 6 -0.000000624 0.000000802 0.000000293 18 6 -0.000000185 0.000000834 0.000000395 19 6 0.000000201 0.000000484 0.000000336 20 6 0.000000116 0.000000224 0.000000134 21 6 0.000000004 -0.000000116 -0.000000040 22 6 -0.000000045 -0.000000078 -0.000000089 23 6 -0.000000273 -0.000000025 -0.000000036 24 6 0.000000224 -0.000000032 0.000000010 25 6 0.000000625 -0.000000006 0.000000133 26 6 0.000000520 -0.000000002 0.000000114 27 6 0.000000896 0.000000012 0.000000197 28 6 0.000001345 0.000000074 0.000000326 29 6 0.000001437 0.000000073 0.000000333 30 6 0.000001074 0.000000049 0.000000262 31 6 0.000001722 0.000000101 0.000000415 32 1 -0.000000911 -0.000000445 -0.000000431 33 1 -0.000001395 -0.000000540 -0.000000588 34 1 -0.000001035 0.000000534 0.000000049 35 1 -0.000000137 0.000001104 0.000000549 36 1 0.000000376 -0.000000143 0.000000001 37 1 -0.000000425 -0.000000022 -0.000000102 38 1 0.000000171 -0.000000042 0.000000011 39 1 0.000000810 0.000000018 0.000000182 40 1 0.000001804 0.000000108 0.000000445 41 1 0.000001149 0.000000047 0.000000276 42 1 -0.000000024 -0.000000702 -0.000000369 43 1 -0.000000495 -0.000000822 -0.000000543 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002022 RMS 0.000000593 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 0.000000015 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= 2.14D-11 DEPred=-3.33D-12 R=-6.42D+00 Trust test=-6.42D+00 RLast= 8.42D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 ITU= 0 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00092 0.00353 0.00550 0.00666 0.01096 Eigenvalues --- 0.01194 0.01451 0.01524 0.01619 0.01842 Eigenvalues --- 0.01851 0.01886 0.01986 0.02093 0.02122 Eigenvalues --- 0.02124 0.02155 0.02182 0.02188 0.02217 Eigenvalues --- 0.02229 0.02235 0.02254 0.02260 0.02308 Eigenvalues --- 0.02313 0.02375 0.02429 0.02509 0.02523 Eigenvalues --- 0.02588 0.03438 0.04362 0.05334 0.05449 Eigenvalues --- 0.05618 0.06214 0.06370 0.07175 0.07482 Eigenvalues --- 0.08078 0.08124 0.09305 0.12796 0.13356 Eigenvalues --- 0.15384 0.15740 0.15836 0.15917 0.15987 Eigenvalues --- 0.16002 0.16008 0.16010 0.16041 0.16127 Eigenvalues --- 0.16264 0.16649 0.19908 0.21670 0.22053 Eigenvalues --- 0.22847 0.23069 0.23372 0.23431 0.23655 Eigenvalues --- 0.23947 0.24349 0.24792 0.24910 0.24937 Eigenvalues --- 0.25206 0.25844 0.25874 0.26303 0.26679 Eigenvalues --- 0.27608 0.31327 0.32960 0.34353 0.34676 Eigenvalues --- 0.34932 0.35399 0.35499 0.35799 0.35861 Eigenvalues --- 0.35884 0.35952 0.35997 0.36090 0.36286 Eigenvalues --- 0.36454 0.36569 0.37020 0.38344 0.39946 Eigenvalues --- 0.40594 0.41251 0.41770 0.42315 0.43015 Eigenvalues --- 0.43797 0.44729 0.45061 0.46123 0.46279 Eigenvalues --- 0.46762 0.47256 0.47460 0.47786 0.49476 Eigenvalues --- 0.49964 0.51694 0.52340 0.52827 0.53531 Eigenvalues --- 0.53619 0.54439 0.54749 0.56403 0.57066 Eigenvalues --- 0.60970 0.67548 1.28709 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 111 110 109 108 107 106 105 104 103 102 RFO step: Lambda=-5.26787164D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.21073380D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003405 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34424 0.00000 0.00000 0.00000 0.00000 3.34424 R2 3.19374 0.00000 0.00000 0.00000 0.00000 3.19374 R3 2.53761 -0.00000 0.00000 0.00000 0.00000 2.53761 R4 2.57882 -0.00000 0.00000 -0.00000 -0.00000 2.57882 R5 1.82276 -0.00000 0.00000 0.00000 0.00000 1.82276 R6 2.66387 -0.00000 0.00000 -0.00000 -0.00000 2.66387 R7 2.56532 0.00000 0.00000 -0.00000 -0.00000 2.56532 R8 2.48643 -0.00000 0.00000 -0.00000 -0.00000 2.48643 R9 2.55376 0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48837 0.00000 0.00000 0.00000 0.00000 2.48837 R11 2.54294 0.00000 0.00000 0.00000 0.00000 2.54294 R12 2.71707 -0.00000 0.00000 -0.00000 -0.00000 2.71707 R13 2.52435 0.00000 0.00000 0.00000 0.00000 2.52435 R14 2.53347 -0.00000 0.00000 -0.00000 -0.00000 2.53347 R15 2.18966 0.00000 0.00000 -0.00000 -0.00000 2.18966 R16 2.03527 0.00000 0.00000 0.00000 0.00000 2.03527 R17 2.03345 -0.00000 0.00000 -0.00000 -0.00000 2.03345 R18 2.91675 0.00000 0.00000 0.00000 0.00000 2.91675 R19 2.04768 -0.00000 0.00000 0.00000 0.00000 2.04768 R20 2.05702 -0.00000 0.00000 -0.00000 -0.00000 2.05702 R21 2.95420 0.00000 0.00000 0.00000 0.00000 2.95420 R22 2.77511 0.00000 0.00000 0.00000 0.00000 2.77511 R23 2.63483 0.00000 0.00000 -0.00000 -0.00000 2.63483 R24 2.62753 -0.00000 0.00000 -0.00000 -0.00000 2.62753 R25 2.61390 -0.00000 0.00000 0.00000 0.00000 2.61390 R26 2.03921 -0.00000 0.00000 -0.00000 -0.00000 2.03921 R27 2.63618 0.00000 0.00000 -0.00000 -0.00000 2.63618 R28 2.59433 0.00000 0.00000 0.00000 0.00000 2.59433 R29 2.04946 0.00000 0.00000 0.00000 0.00000 2.04946 R30 2.57046 -0.00000 0.00000 -0.00000 -0.00000 2.57046 R31 2.61316 0.00000 0.00000 -0.00000 -0.00000 2.61316 R32 2.04186 -0.00000 0.00000 -0.00000 -0.00000 2.04186 R33 2.63261 -0.00000 0.00000 -0.00000 -0.00000 2.63261 R34 2.03518 -0.00000 0.00000 0.00000 0.00000 2.03518 R35 2.77465 -0.00000 0.00000 -0.00000 -0.00000 2.77465 R36 2.64018 -0.00000 0.00000 -0.00000 -0.00000 2.64018 R37 2.64122 -0.00000 0.00000 -0.00000 -0.00000 2.64122 R38 2.61167 -0.00000 0.00000 0.00000 0.00000 2.61167 R39 2.04217 -0.00000 0.00000 0.00000 0.00000 2.04217 R40 2.64088 0.00000 0.00000 0.00000 0.00000 2.64088 R41 2.04100 -0.00000 0.00000 0.00000 0.00000 2.04100 R42 2.64127 0.00000 0.00000 0.00000 0.00000 2.64127 R43 2.69881 0.00000 0.00000 0.00000 0.00000 2.69881 R44 2.61109 -0.00000 0.00000 0.00000 0.00000 2.61109 R45 2.04124 -0.00000 0.00000 0.00000 0.00000 2.04124 R46 2.04053 -0.00000 0.00000 0.00000 0.00000 2.04053 A1 1.55286 0.00000 0.00000 0.00000 0.00000 1.55286 A2 1.89948 -0.00000 0.00000 -0.00000 -0.00000 1.89948 A3 1.78828 0.00000 0.00000 0.00000 0.00000 1.78828 A4 1.78391 0.00000 0.00000 0.00000 0.00000 1.78391 A5 1.91521 -0.00000 0.00000 -0.00000 -0.00000 1.91521 A6 2.10281 0.00000 0.00000 -0.00000 -0.00000 2.10281 A7 2.25650 -0.00000 0.00000 -0.00000 -0.00000 2.25650 A8 1.95894 0.00000 0.00000 -0.00000 -0.00000 1.95894 A9 2.01197 -0.00000 0.00000 -0.00000 -0.00000 2.01197 A10 2.15007 0.00000 0.00000 0.00000 0.00000 2.15007 A11 2.12112 0.00000 0.00000 -0.00000 -0.00000 2.12112 A12 1.92524 0.00000 0.00000 -0.00000 -0.00000 1.92524 A13 2.21875 -0.00000 0.00000 -0.00000 -0.00000 2.21875 A14 2.13919 -0.00000 0.00000 0.00000 0.00000 2.13919 A15 1.93450 -0.00000 0.00000 0.00000 0.00000 1.93450 A16 1.87756 0.00000 0.00000 0.00000 0.00000 1.87756 A17 1.91910 -0.00000 0.00000 -0.00000 -0.00000 1.91910 A18 1.92570 0.00000 0.00000 -0.00000 -0.00000 1.92570 A19 1.88581 -0.00000 0.00000 -0.00000 -0.00000 1.88581 A20 1.92151 0.00000 0.00000 0.00000 0.00000 1.92151 A21 1.83263 -0.00000 0.00000 -0.00000 -0.00000 1.83263 A22 1.94308 0.00000 0.00000 0.00000 0.00000 1.94308 A23 1.95931 0.00000 0.00000 -0.00000 -0.00000 1.95931 A24 1.91532 -0.00000 0.00000 -0.00000 -0.00000 1.91532 A25 1.97051 0.00000 0.00000 -0.00000 -0.00000 1.97051 A26 1.84494 -0.00000 0.00000 0.00000 0.00000 1.84495 A27 2.09276 0.00000 0.00000 -0.00000 -0.00000 2.09276 A28 2.11351 -0.00000 0.00000 0.00000 0.00000 2.11351 A29 2.07288 -0.00000 0.00000 0.00000 0.00000 2.07288 A30 2.07531 -0.00000 0.00000 0.00000 0.00000 2.07531 A31 2.13493 0.00000 0.00000 0.00000 0.00000 2.13493 A32 2.07045 -0.00000 0.00000 -0.00000 -0.00000 2.07045 A33 2.06678 0.00000 0.00000 0.00000 0.00000 2.06678 A34 2.08972 -0.00000 0.00000 -0.00000 -0.00000 2.08972 A35 2.12474 -0.00000 0.00000 0.00000 0.00000 2.12474 A36 2.05626 -0.00000 0.00000 -0.00000 -0.00000 2.05626 A37 2.07205 0.00000 0.00000 0.00000 0.00000 2.07205 A38 2.15264 0.00000 0.00000 -0.00000 -0.00000 2.15264 A39 2.11738 0.00000 0.00000 0.00000 0.00000 2.11738 A40 2.05698 0.00000 0.00000 0.00000 0.00000 2.05698 A41 2.11133 -0.00000 0.00000 -0.00000 -0.00000 2.11133 A42 2.11337 -0.00000 0.00000 -0.00000 -0.00000 2.11337 A43 2.22921 0.00000 0.00000 0.00000 0.00000 2.22921 A44 2.04357 -0.00000 0.00000 -0.00000 -0.00000 2.04357 A45 2.01020 -0.00000 0.00000 -0.00000 -0.00000 2.01020 A46 1.96628 -0.00000 0.00000 0.00000 0.00000 1.96628 A47 2.19193 0.00000 0.00000 0.00000 0.00000 2.19193 A48 2.12377 0.00000 0.00000 -0.00000 -0.00000 2.12377 A49 1.94758 -0.00000 0.00000 -0.00000 -0.00000 1.94758 A50 2.10236 0.00000 0.00000 0.00000 0.00000 2.10236 A51 2.23321 -0.00000 0.00000 -0.00000 -0.00000 2.23321 A52 1.99908 0.00000 0.00000 0.00000 0.00000 1.99908 A53 2.09328 0.00000 0.00000 0.00000 0.00000 2.09328 A54 2.19076 -0.00000 0.00000 -0.00000 -0.00000 2.19076 A55 2.12246 -0.00000 0.00000 -0.00000 -0.00000 2.12246 A56 2.08037 0.00000 0.00000 0.00000 0.00000 2.08037 A57 2.08036 -0.00000 0.00000 0.00000 0.00000 2.08036 A58 2.10554 0.00000 0.00000 -0.00000 -0.00000 2.10554 A59 2.10442 -0.00000 0.00000 -0.00000 -0.00000 2.10442 A60 2.07321 0.00000 0.00000 0.00000 0.00000 2.07321 A61 2.08986 -0.00000 0.00000 -0.00000 -0.00000 2.08986 A62 2.10170 0.00000 0.00000 0.00000 0.00000 2.10170 A63 2.09162 -0.00000 0.00000 -0.00000 -0.00000 2.09162 A64 2.09527 -0.00000 0.00000 0.00000 0.00000 2.09527 A65 2.09238 -0.00000 0.00000 -0.00000 -0.00000 2.09238 A66 2.09554 0.00000 0.00000 -0.00000 -0.00000 2.09554 A67 2.09022 0.00000 0.00000 -0.00000 -0.00000 2.09022 A68 2.09117 -0.00000 0.00000 -0.00000 -0.00000 2.09117 A69 2.10179 0.00000 0.00000 0.00000 0.00000 2.10179 A70 2.10512 0.00000 0.00000 -0.00000 -0.00000 2.10512 A71 2.07568 -0.00000 0.00000 0.00000 0.00000 2.07568 A72 2.10239 0.00000 0.00000 0.00000 0.00000 2.10239 A73 3.14039 -0.00000 0.00000 -0.00000 -0.00000 3.14039 A74 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D1 -0.00331 -0.00000 0.00000 -0.00000 -0.00000 -0.00331 D2 3.08612 -0.00000 0.00000 -0.00000 -0.00000 3.08612 D3 -0.00231 0.00000 0.00000 -0.00000 -0.00000 -0.00231 D4 3.13036 0.00000 0.00000 -0.00001 -0.00001 3.13036 D5 -2.86312 0.00000 0.00000 0.00000 0.00000 -2.86312 D6 -0.79163 0.00000 0.00000 0.00000 0.00000 -0.79163 D7 1.27285 0.00000 0.00000 0.00000 0.00000 1.27285 D8 0.00408 0.00000 0.00000 0.00000 0.00000 0.00408 D9 3.13865 -0.00000 0.00000 -0.00000 -0.00000 3.13865 D10 -0.01312 -0.00000 0.00000 -0.00000 -0.00000 -0.01312 D11 3.13016 -0.00000 0.00000 0.00000 0.00000 3.13016 D12 -0.01427 -0.00000 0.00000 -0.00000 -0.00000 -0.01427 D13 -3.02741 -0.00000 0.00000 0.00000 0.00000 -3.02741 D14 0.00631 0.00000 0.00000 -0.00000 -0.00000 0.00631 D15 -3.12838 0.00000 0.00000 0.00000 0.00000 -3.12838 D16 0.01816 0.00000 0.00000 0.00000 0.00000 0.01816 D17 -3.12503 0.00000 0.00000 -0.00000 -0.00000 -3.12503 D18 3.01664 0.00000 0.00000 -0.00000 -0.00000 3.01664 D19 -0.12655 -0.00000 0.00000 -0.00000 -0.00000 -0.12655 D20 1.74106 0.00000 0.00000 0.00000 0.00000 1.74106 D21 -0.36561 0.00000 0.00000 0.00000 0.00000 -0.36561 D22 -2.45820 -0.00000 0.00000 0.00000 0.00000 -2.45820 D23 -1.24411 0.00000 0.00000 0.00000 0.00000 -1.24411 D24 2.93240 0.00000 0.00000 0.00000 0.00000 2.93240 D25 0.83981 -0.00000 0.00000 0.00000 0.00000 0.83981 D26 0.00822 0.00000 0.00000 0.00000 0.00000 0.00822 D27 -3.08352 0.00000 0.00000 0.00000 0.00000 -3.08352 D28 -0.01022 -0.00000 0.00000 -0.00000 -0.00000 -0.01022 D29 -3.14069 -0.00000 0.00000 0.00000 0.00000 -3.14069 D30 1.21083 -0.00000 0.00000 -0.00000 -0.00000 1.21083 D31 -0.87924 -0.00000 0.00000 -0.00000 -0.00000 -0.87924 D32 -2.93236 -0.00000 0.00000 -0.00000 -0.00000 -2.93236 D33 -2.99446 0.00000 0.00000 -0.00000 -0.00000 -2.99446 D34 1.19865 -0.00000 0.00000 -0.00000 -0.00000 1.19865 D35 -0.85447 0.00000 0.00000 -0.00000 -0.00000 -0.85447 D36 -0.89297 0.00000 0.00000 -0.00000 -0.00000 -0.89297 D37 -2.98304 -0.00000 0.00000 -0.00000 -0.00000 -2.98304 D38 1.24702 0.00000 0.00000 -0.00000 -0.00000 1.24702 D39 -0.07081 0.00000 0.00000 -0.00000 -0.00000 -0.07081 D40 -3.11477 0.00000 0.00000 -0.00000 -0.00000 -3.11477 D41 1.95042 -0.00000 0.00000 -0.00000 -0.00000 1.95042 D42 -1.09354 -0.00000 0.00000 -0.00000 -0.00000 -1.09354 D43 -2.20289 -0.00000 0.00000 -0.00000 -0.00000 -2.20289 D44 1.03634 -0.00000 0.00000 -0.00000 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0.00006 0.09299 D82 -3.04881 0.00000 0.00000 0.00006 0.00006 -3.04875 D83 -3.13844 -0.00000 0.00000 0.00000 0.00000 -3.13844 D84 0.01037 0.00000 0.00000 0.00001 0.00001 0.01038 D85 0.00330 -0.00000 0.00000 0.00000 0.00000 0.00331 D86 -3.13107 0.00000 0.00000 0.00001 0.00001 -3.13106 D87 3.13867 -0.00000 0.00000 -0.00000 -0.00000 3.13867 D88 -0.00176 0.00000 0.00000 -0.00000 -0.00000 -0.00176 D89 -0.00307 -0.00000 0.00000 -0.00000 -0.00000 -0.00307 D90 3.13969 0.00000 0.00000 -0.00000 -0.00000 3.13968 D91 -0.00119 0.00000 0.00000 -0.00000 -0.00000 -0.00119 D92 -3.14033 0.00000 0.00000 0.00000 0.00000 -3.14033 D93 3.13331 -0.00000 0.00000 -0.00000 -0.00000 3.13330 D94 -0.00583 -0.00000 0.00000 -0.00000 -0.00000 -0.00583 D95 -0.00119 -0.00000 0.00000 -0.00000 -0.00000 -0.00119 D96 3.14154 -0.00000 0.00000 0.00000 0.00000 3.14154 D97 3.13796 -0.00000 0.00000 -0.00000 -0.00000 3.13796 D98 -0.00250 -0.00000 0.00000 -0.00000 -0.00000 -0.00250 D99 0.00142 -0.00000 0.00000 0.00000 0.00000 0.00142 D100 -3.14100 -0.00000 0.00000 0.00000 0.00000 -3.14100 D101 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D102 -0.00054 -0.00000 0.00000 -0.00000 -0.00000 -0.00054 D103 0.00073 0.00000 0.00000 0.00000 0.00000 0.00073 D104 3.14114 0.00000 0.00000 0.00000 0.00000 3.14114 D105 -3.14003 0.00000 0.00000 0.00000 0.00000 -3.14003 D106 0.00038 -0.00000 0.00000 0.00000 0.00000 0.00038 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=-6.570601D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230409 5.330083 7.763595 2 9 0 -0.203576 7.355448 1.467810 3 9 0 3.054944 10.102379 4.835543 4 8 0 2.795734 5.892481 5.092399 5 1 0 1.848573 5.713666 5.056486 6 7 0 4.825371 6.250003 1.486284 7 7 0 4.794784 8.246437 2.543005 8 7 0 4.713261 7.233233 3.433532 9 7 0 1.924306 7.702738 8.770838 10 7 0 -0.168172 9.200033 15.905344 11 6 0 4.864259 7.603930 1.395710 12 6 0 4.719663 6.055144 2.783238 13 6 0 4.478084 7.503260 4.826041 14 6 0 2.992689 7.285279 5.184377 15 6 0 2.086296 8.055944 4.170264 16 6 0 1.291248 7.347102 3.270547 17 6 0 0.557319 8.048047 2.330698 18 6 0 0.529613 9.442657 2.312417 19 6 0 1.357731 10.111264 3.179559 20 6 0 2.141009 9.441477 4.067298 21 6 0 2.641611 7.810410 6.510102 22 6 0 2.259313 7.094468 7.629692 23 6 0 1.765538 5.490817 9.380486 24 6 0 1.654977 6.829082 9.751420 25 6 0 1.266451 7.316553 11.080809 26 6 0 1.070499 6.442320 12.152853 27 6 0 0.701277 6.922708 13.394997 28 6 0 0.523253 8.296110 13.582260 29 6 0 0.719675 9.179042 12.516703 30 6 0 1.088469 8.688655 11.278687 31 6 0 0.141668 8.795875 14.864535 32 1 0 4.952247 8.129946 0.460011 33 1 0 4.647772 5.110986 3.294408 34 1 0 1.281006 6.268631 3.235132 35 1 0 -0.185304 9.941281 1.667077 36 1 0 2.660967 8.883475 6.635187 37 1 0 1.585611 4.618595 9.986063 38 1 0 1.211482 5.378272 12.027278 39 1 0 0.551878 6.243781 14.221583 40 1 0 0.581562 10.239925 12.665824 41 1 0 1.242784 9.360570 10.447611 42 1 0 4.763427 8.531810 5.012637 43 1 0 5.075294 6.832083 5.440657 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.047219 0.000000 3 F 5.659342 5.431870 0.000000 4 O 2.787682 4.926842 4.225684 0.000000 5 H 2.760683 4.448074 4.556857 0.964561 0.000000 6 N 6.854539 5.149045 5.403031 4.153470 4.679244 7 N 6.506588 5.189750 3.424514 4.004587 4.627383 8 N 5.341908 5.296630 3.598284 2.868164 3.626224 9 N 2.595714 7.614638 4.745858 4.191340 4.214090 10 N 9.328332 14.554935 11.564740 11.689500 11.572369 11 C 7.256549 5.074436 4.620424 4.568737 5.105756 12 C 5.614806 5.259223 4.833565 3.010014 3.677964 13 C 4.289984 5.763463 2.963248 2.344325 3.189057 14 C 3.325090 4.902439 2.839298 1.409658 1.948159 15 C 4.512551 3.610743 2.359825 2.456462 2.515585 16 C 5.013768 2.341886 3.626484 2.774625 2.483607 17 C 6.301026 1.342844 4.090558 4.157398 3.813999 18 C 7.037138 2.367988 3.630247 5.046518 4.814036 19 C 6.680916 3.600317 2.371265 4.850251 4.806521 20 C 5.529391 4.075037 1.364650 3.751648 3.867892 21 C 2.809333 5.807476 2.868469 2.389997 2.671749 22 C 1.769695 6.640988 4.181845 2.858387 2.949018 23 C 1.690052 8.364490 6.601937 4.428355 4.330535 24 C 2.555302 8.505849 6.069615 4.887230 4.829496 25 C 3.984870 9.724826 7.068442 6.342534 6.261036 26 C 4.674190 10.799408 8.418853 7.288949 7.175985 27 C 6.048751 11.969286 9.429439 8.624457 8.503460 28 C 6.750449 12.172634 9.283164 9.111495 9.006349 29 C 6.299908 11.236365 8.081228 8.380441 8.302895 30 C 4.993987 9.984995 6.883295 7.000250 6.938595 31 C 8.172999 13.478363 10.524962 10.534155 10.421678 32 H 8.281906 5.310181 5.160962 5.578155 6.049693 33 H 5.085791 5.648863 5.461337 2.696952 3.362091 34 H 4.721146 2.551192 4.517277 2.425970 1.986819 35 H 8.016629 2.593563 4.534792 6.083765 5.787701 36 H 3.753036 6.102643 2.208996 3.368145 3.633177 37 H 2.421021 9.124264 7.665421 5.199532 5.056586 38 H 4.384008 10.835773 8.799806 7.132097 7.007875 39 H 6.734829 12.824400 10.452362 9.407460 9.271540 40 H 7.131416 11.590175 8.212785 9.008862 8.943957 41 H 4.942082 9.313930 5.943864 6.566399 6.536904 42 H 4.922906 6.214560 2.327437 3.293059 4.054656 43 H 3.968049 6.627510 3.891377 2.490086 3.436593 6 7 8 9 10 6 N 0.000000 7 N 2.259058 0.000000 8 N 2.184281 1.351394 0.000000 9 N 7.974418 6.879037 6.040327 0.000000 10 N 15.541797 14.286090 13.536720 7.584295 0.000000 11 C 1.357510 1.316787 2.076760 7.940126 15.440284 12 C 1.315764 2.205701 1.345666 6.810282 14.351687 13 C 3.584025 2.421747 1.437812 4.703510 12.133330 14 C 4.255163 3.338894 2.455308 3.765424 11.340038 15 C 4.238832 3.165464 2.849661 4.616956 12.004319 16 C 4.108192 3.689563 3.427784 5.548013 12.853068 17 C 4.707681 4.247415 4.376302 6.592670 13.642743 18 C 5.415632 4.435741 4.862239 6.832546 13.612987 19 C 5.459033 3.961832 4.427996 6.114279 12.849293 20 C 4.904379 3.285439 3.448838 5.019309 12.063580 21 C 5.695825 4.534769 3.753685 2.374247 9.904368 22 C 6.711128 5.799140 4.863011 1.335828 8.877641 23 C 8.500433 7.970000 6.862313 2.299885 7.750567 24 C 8.871257 7.989275 7.030800 1.340654 6.842227 25 C 10.288749 9.284821 8.388581 2.432668 5.374177 26 C 11.309808 10.462997 9.482712 3.708863 4.818763 27 C 12.620544 11.673679 10.743521 4.846349 3.499141 28 C 13.000285 11.836959 11.030982 5.046268 2.586864 29 C 12.128732 10.814384 10.111325 4.202631 3.503085 30 C 10.761163 9.499709 8.763780 2.821340 4.821474 31 C 14.401255 13.182317 12.410043 6.442507 1.158718 32 H 2.145581 2.092183 3.114969 8.855551 16.307118 33 H 2.144345 3.227579 2.127810 6.642720 14.104940 34 H 3.952384 4.091135 3.570741 5.754524 13.085393 35 H 6.226161 5.333013 5.869398 7.741121 14.257559 36 H 6.175032 4.658857 4.145577 2.549081 9.697425 37 H 9.241416 8.880266 7.717136 3.332180 7.687862 38 H 11.177328 10.536501 9.463393 4.063946 5.616822 39 H 13.433191 12.585788 11.605093 5.807128 3.477492 40 H 12.606011 11.144357 10.552078 4.838512 3.483958 41 H 10.139820 8.737322 8.109691 2.454475 5.639452 42 H 4.200672 2.486263 2.045090 4.782473 11.975736 43 H 4.004790 3.236583 2.078591 4.666570 11.941976 11 12 13 14 15 11 C 0.000000 12 C 2.084437 0.000000 13 C 3.453467 2.515639 0.000000 14 C 4.237725 3.203301 1.543477 0.000000 15 C 3.952156 3.586315 2.540896 1.563297 0.000000 16 C 4.043189 3.696032 3.549630 2.561537 1.394291 17 C 4.429579 4.636977 4.679308 3.828358 2.392036 18 C 4.796919 5.408644 5.066556 4.355362 2.792459 19 C 4.665252 5.283158 4.387390 3.831263 2.395129 20 C 4.234389 4.445842 3.129584 2.573405 1.390430 21 C 5.580305 4.613976 2.510585 1.468524 2.417334 22 C 6.775531 5.533681 3.598683 2.560042 3.594720 23 C 8.821789 7.250448 5.670168 4.725814 5.816286 24 C 8.984307 7.651590 5.716976 4.780739 5.730666 25 C 10.335760 9.075544 7.033603 6.144004 6.998177 26 C 11.465517 10.062604 8.149811 7.277709 8.207153 27 C 12.719174 11.380225 9.382342 8.532075 9.396713 28 C 12.955132 11.800452 9.640575 8.811602 9.543923 29 C 11.972261 10.977202 8.722394 7.906701 8.531826 30 C 10.635152 9.606956 7.384531 6.537288 7.205947 31 C 14.322460 13.207096 11.011210 10.203709 10.894794 32 H 1.077018 3.123504 4.436190 5.183914 4.688829 33 H 3.141129 1.076057 2.845640 3.322474 4.000132 34 H 4.243371 3.474787 3.778440 2.786214 2.171969 35 H 5.570901 6.356617 6.137605 5.433727 3.870479 36 H 5.826135 5.203383 2.912030 2.183832 2.662875 37 H 9.667260 7.985402 6.581301 5.669855 6.774185 38 H 11.459780 9.910488 8.188045 7.323569 8.346730 39 H 13.599620 12.175457 10.260487 9.418777 10.327991 40 H 12.341209 11.502251 9.172482 8.397352 8.899919 41 H 9.906451 9.041966 6.746764 5.922046 6.466735 42 H 3.735410 3.332568 1.083584 2.172291 2.846590 43 H 4.123334 2.791413 1.088527 2.146697 3.470712 16 17 18 19 20 16 C 0.000000 17 C 1.383217 0.000000 18 C 2.426819 1.395005 0.000000 19 C 2.766457 2.370251 1.372861 0.000000 20 C 2.396520 2.732306 2.382478 1.360228 0.000000 21 C 3.540176 4.676340 4.974467 4.246739 2.979643 22 C 4.472485 5.646719 6.064591 5.451384 4.267681 23 C 6.403289 7.595968 8.191590 7.743793 6.631641 24 C 6.511709 7.599858 7.964670 7.351899 6.274558 25 C 7.810361 8.809222 9.052510 8.381437 7.380345 26 C 8.930998 9.965764 10.301881 9.698642 8.690060 27 C 10.150502 11.122313 11.366758 10.721614 9.768470 28 C 10.383731 11.254348 11.328017 10.592797 9.719234 29 C 9.443204 10.249888 10.209459 9.405233 8.572135 30 C 8.122266 8.986602 9.015256 8.227527 7.326577 31 C 11.740573 12.563005 12.574756 11.821495 10.999751 32 H 4.681331 4.777192 4.971349 4.923627 4.757698 33 H 4.033241 5.127072 6.056972 5.986680 5.063039 34 H 1.079101 2.123215 3.389754 3.843800 3.391025 35 H 3.388375 2.139210 1.084526 2.167361 3.379733 36 H 3.944284 4.863322 4.851978 3.891948 2.678764 37 H 7.254624 8.451221 9.125324 8.749277 7.655092 38 H 8.975689 10.078655 10.552852 10.035175 8.985262 39 H 11.031282 12.026993 12.331323 11.727452 10.763834 40 H 9.856131 10.565025 10.384188 9.518835 8.775196 41 H 7.454305 8.250870 8.166806 7.307622 6.443738 42 H 4.061335 5.011803 5.103530 4.177753 2.932275 43 H 4.392451 5.618052 6.104441 5.448474 4.159938 21 22 23 24 25 21 C 0.000000 22 C 1.382826 0.000000 23 C 3.793036 2.425034 0.000000 24 C 3.527406 2.222022 1.393115 0.000000 25 C 4.798575 3.597958 2.544307 1.468283 0.000000 26 C 6.015040 4.722030 3.012384 2.501616 1.397126 27 C 7.207961 5.974590 4.393093 3.767488 2.414540 28 C 7.398565 6.315926 5.202677 4.255386 2.787317 29 C 6.453390 5.531619 4.953048 3.747518 2.414460 30 C 5.091461 4.150599 3.779915 2.472142 1.397675 31 C 8.775957 7.728012 6.605692 5.683514 4.215462 32 H 6.484192 7.728417 9.833361 9.944572 11.271559 33 H 4.653198 5.332319 6.744767 7.321316 8.770741 34 H 3.867008 4.577253 6.213304 6.551028 7.915365 35 H 5.998912 7.045088 9.116419 8.856015 9.880037 36 H 1.080505 2.085884 4.455175 3.865676 4.915635 37 H 4.835817 3.483720 1.076972 2.223988 2.929046 38 H 6.196757 4.835498 2.706502 2.735154 2.157721 39 H 8.141760 6.862364 5.047390 4.641311 3.394984 40 H 6.931036 6.170201 5.894851 4.613006 3.395210 41 H 4.456870 3.756224 4.048088 2.657633 2.139977 42 H 2.695352 3.896860 6.108443 5.917584 7.108333 43 H 2.832605 3.576376 5.317492 5.502840 6.822998 26 27 28 29 30 26 C 0.000000 27 C 1.382035 0.000000 28 C 2.404001 1.397495 0.000000 29 C 2.783004 2.421319 1.397700 0.000000 30 C 2.410499 2.783389 2.404165 1.381727 0.000000 31 C 3.708796 2.445702 1.428146 2.448107 3.710288 32 H 12.435377 13.669017 13.850524 12.821040 11.501508 33 H 9.645796 10.994501 11.532414 10.818028 9.445478 34 H 8.921896 10.197390 10.571089 9.743364 8.401926 35 H 11.125254 12.142567 12.049076 10.913953 9.776227 36 H 6.239669 7.306164 7.292232 6.200661 4.906404 37 H 2.878592 4.208541 5.252176 5.286933 4.299234 38 H 1.080668 2.125146 3.377189 3.863582 3.396197 39 H 2.141969 1.080049 2.149792 3.398608 3.863415 40 H 3.863159 3.398522 2.149807 1.080178 2.141855 41 H 3.384334 3.863093 3.387746 2.141900 1.079801 42 H 8.305804 9.452737 9.564156 8.548791 7.265900 43 H 7.825846 9.078092 9.441936 8.634237 7.309188 31 32 33 34 35 31 C 0.000000 32 H 15.201166 0.000000 33 H 12.951881 4.152184 0.000000 34 H 11.955253 4.964252 3.560725 0.000000 35 H 13.251105 5.579639 7.024143 4.254083 0.000000 36 H 8.606783 6.629522 5.416629 4.505783 5.822571 37 H 6.582867 10.696237 7.375467 6.956326 10.033576 38 H 4.568867 12.464618 9.388426 8.837387 11.406394 39 H 2.663615 14.570578 11.724450 11.010648 13.108416 40 H 2.667043 13.135325 11.430814 10.256625 11.029493 41 H 4.586999 10.725050 8.990062 7.847382 8.914844 42 H 10.885324 4.574227 3.829847 4.517606 6.137534 43 H 10.816960 5.148439 2.784122 4.424753 7.181985 36 37 38 39 40 36 H 0.000000 37 H 5.529373 0.000000 38 H 6.592579 2.209896 0.000000 39 H 8.304797 4.652899 2.449318 0.000000 40 H 6.521692 6.307820 4.943704 4.288407 0.000000 41 H 4.095539 4.776702 4.284276 4.943136 2.476075 42 H 2.678932 7.081436 8.471499 10.381566 8.886896 43 H 3.385866 6.143136 7.773428 9.895052 9.165700 41 42 43 41 H 0.000000 42 H 6.528454 0.000000 43 H 6.793450 1.780319 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3366380 0.0584630 0.0557306 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.4821611555 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.4469151752 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-47478.chk" B after Tr= -0.000050 0.000028 -0.000016 Rot= 1.000000 -0.000000 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3069. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 1691 217. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3069. Iteration 1 A^-1*A deviation from orthogonality is 2.57D-15 for 1929 1813. Error on total polarization charges = 0.00602 SCF Done: E(RPW6B95D3) = -1756.79213802 A.U. after 5 cycles NFock= 5 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 -0.000000580 -0.000000087 -0.000000168 2 9 -0.000000985 0.000001119 0.000000387 3 9 0.000000479 -0.000000130 0.000000053 4 8 -0.000000878 -0.000000077 -0.000000212 5 1 -0.000000897 0.000000214 -0.000000069 6 7 -0.000001355 -0.000000478 -0.000000542 7 7 -0.000000535 -0.000000545 -0.000000398 8 7 -0.000000704 -0.000000555 -0.000000458 9 7 0.000000337 -0.000000032 0.000000005 10 7 0.000002018 0.000000131 0.000000504 11 6 -0.000000904 -0.000000487 -0.000000448 12 6 -0.000001163 -0.000000535 -0.000000545 13 6 -0.000000397 -0.000000588 -0.000000399 14 6 -0.000000333 -0.000000111 -0.000000193 15 6 -0.000000318 0.000000152 0.000000076 16 6 -0.000000670 0.000000530 0.000000155 17 6 -0.000000622 0.000000813 0.000000290 18 6 -0.000000182 0.000000858 0.000000413 19 6 0.000000145 0.000000526 0.000000271 20 6 0.000000082 0.000000175 0.000000109 21 6 -0.000000013 -0.000000102 -0.000000094 22 6 -0.000000050 -0.000000084 -0.000000005 23 6 -0.000000230 -0.000000047 -0.000000077 24 6 0.000000253 -0.000000061 0.000000038 25 6 0.000000603 -0.000000002 0.000000135 26 6 0.000000514 -0.000000023 0.000000112 27 6 0.000000861 0.000000028 0.000000203 28 6 0.000001333 0.000000079 0.000000350 29 6 0.000001460 0.000000078 0.000000368 30 6 0.000001093 0.000000064 0.000000259 31 6 0.000001746 0.000000086 0.000000385 32 1 -0.000000917 -0.000000450 -0.000000427 33 1 -0.000001390 -0.000000537 -0.000000589 34 1 -0.000001038 0.000000530 0.000000062 35 1 -0.000000130 0.000001091 0.000000568 36 1 0.000000365 -0.000000139 0.000000004 37 1 -0.000000420 -0.000000017 -0.000000116 38 1 0.000000144 -0.000000037 0.000000012 39 1 0.000000798 0.000000016 0.000000170 40 1 0.000001817 0.000000109 0.000000443 41 1 0.000001167 0.000000053 0.000000278 42 1 -0.000000017 -0.000000707 -0.000000376 43 1 -0.000000487 -0.000000822 -0.000000535 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002018 RMS 0.000000593 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 0.000000016 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= -2.23D-11 DEPred=-6.57D-12 R= 3.39D+00 Trust test= 3.39D+00 RLast= 1.14D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 ITU= 0 0 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00083 0.00383 0.00555 0.00670 0.01092 Eigenvalues --- 0.01195 0.01449 0.01524 0.01619 0.01842 Eigenvalues --- 0.01850 0.01887 0.01983 0.02093 0.02122 Eigenvalues --- 0.02124 0.02145 0.02182 0.02188 0.02217 Eigenvalues --- 0.02229 0.02234 0.02254 0.02260 0.02303 Eigenvalues --- 0.02312 0.02375 0.02430 0.02509 0.02523 Eigenvalues --- 0.02587 0.03437 0.04346 0.05347 0.05446 Eigenvalues --- 0.05622 0.06217 0.06339 0.07186 0.07488 Eigenvalues --- 0.08077 0.08126 0.09302 0.12796 0.13354 Eigenvalues --- 0.15395 0.15734 0.15836 0.15917 0.15987 Eigenvalues --- 0.16002 0.16008 0.16010 0.16041 0.16128 Eigenvalues --- 0.16260 0.16645 0.19910 0.21633 0.22053 Eigenvalues --- 0.22848 0.23069 0.23364 0.23435 0.23656 Eigenvalues --- 0.23948 0.24348 0.24791 0.24911 0.24938 Eigenvalues --- 0.25206 0.25850 0.25876 0.26306 0.26687 Eigenvalues --- 0.27603 0.31342 0.32958 0.34353 0.34657 Eigenvalues --- 0.34931 0.35399 0.35498 0.35798 0.35861 Eigenvalues --- 0.35884 0.35952 0.35998 0.36091 0.36286 Eigenvalues --- 0.36454 0.36570 0.36979 0.38329 0.39938 Eigenvalues --- 0.40580 0.41251 0.41777 0.42318 0.43013 Eigenvalues --- 0.43782 0.44728 0.45059 0.46125 0.46283 Eigenvalues --- 0.46761 0.47256 0.47466 0.47791 0.49469 Eigenvalues --- 0.49950 0.51698 0.52343 0.52826 0.53540 Eigenvalues --- 0.53617 0.54446 0.54747 0.56381 0.57065 Eigenvalues --- 0.60956 0.67512 1.28709 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 112 111 110 109 108 107 106 105 104 103 RFO step: Lambda=-6.51079822D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.26713485D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004259 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34424 0.00000 0.00000 -0.00000 -0.00000 3.34424 R2 3.19374 -0.00000 0.00000 -0.00000 -0.00000 3.19374 R3 2.53761 -0.00000 0.00000 0.00000 0.00000 2.53761 R4 2.57882 0.00000 0.00000 0.00000 0.00000 2.57882 R5 1.82276 -0.00000 0.00000 0.00000 0.00000 1.82276 R6 2.66387 0.00000 0.00000 0.00000 0.00000 2.66387 R7 2.56532 -0.00000 0.00000 0.00000 0.00000 2.56532 R8 2.48643 -0.00000 0.00000 0.00000 0.00000 2.48643 R9 2.55376 -0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48837 -0.00000 0.00000 -0.00000 -0.00000 2.48837 R11 2.54294 0.00000 0.00000 -0.00000 -0.00000 2.54294 R12 2.71707 0.00000 0.00000 0.00000 0.00000 2.71707 R13 2.52435 -0.00000 0.00000 -0.00000 -0.00000 2.52435 R14 2.53347 0.00000 0.00000 0.00000 0.00000 2.53347 R15 2.18966 0.00000 0.00000 0.00000 0.00000 2.18966 R16 2.03527 -0.00000 0.00000 -0.00000 -0.00000 2.03527 R17 2.03345 -0.00000 0.00000 0.00000 0.00000 2.03345 R18 2.91675 -0.00000 0.00000 -0.00000 -0.00000 2.91675 R19 2.04768 -0.00000 0.00000 -0.00000 -0.00000 2.04768 R20 2.05702 0.00000 0.00000 0.00000 0.00000 2.05702 R21 2.95420 -0.00000 0.00000 -0.00000 -0.00000 2.95420 R22 2.77511 -0.00000 0.00000 0.00000 0.00000 2.77511 R23 2.63483 -0.00000 0.00000 -0.00000 -0.00000 2.63483 R24 2.62753 0.00000 0.00000 0.00000 0.00000 2.62753 R25 2.61390 -0.00000 0.00000 -0.00000 -0.00000 2.61390 R26 2.03921 -0.00000 0.00000 0.00000 0.00000 2.03921 R27 2.63618 0.00000 0.00000 0.00000 0.00000 2.63618 R28 2.59433 -0.00000 0.00000 -0.00000 -0.00000 2.59433 R29 2.04946 -0.00000 0.00000 -0.00000 -0.00000 2.04946 R30 2.57046 0.00000 0.00000 -0.00000 -0.00000 2.57046 R31 2.61316 0.00000 0.00000 0.00000 0.00000 2.61316 R32 2.04186 -0.00000 0.00000 0.00000 0.00000 2.04186 R33 2.63261 0.00000 0.00000 0.00000 0.00000 2.63261 R34 2.03518 -0.00000 0.00000 -0.00000 -0.00000 2.03518 R35 2.77465 0.00000 0.00000 0.00000 0.00000 2.77465 R36 2.64018 0.00000 0.00000 0.00000 0.00000 2.64018 R37 2.64122 0.00000 0.00000 0.00000 0.00000 2.64122 R38 2.61167 -0.00000 0.00000 -0.00000 -0.00000 2.61167 R39 2.04217 -0.00000 0.00000 -0.00000 -0.00000 2.04217 R40 2.64088 -0.00000 0.00000 -0.00000 -0.00000 2.64088 R41 2.04100 -0.00000 0.00000 -0.00000 -0.00000 2.04100 R42 2.64127 -0.00000 0.00000 -0.00000 -0.00000 2.64127 R43 2.69881 -0.00000 0.00000 -0.00000 -0.00000 2.69881 R44 2.61109 0.00000 0.00000 0.00000 0.00000 2.61109 R45 2.04124 -0.00000 0.00000 -0.00000 -0.00000 2.04124 R46 2.04053 -0.00000 0.00000 -0.00000 -0.00000 2.04053 A1 1.55286 -0.00000 0.00000 -0.00000 -0.00000 1.55286 A2 1.89948 0.00000 0.00000 -0.00000 -0.00000 1.89948 A3 1.78828 -0.00000 0.00000 -0.00000 -0.00000 1.78828 A4 1.78391 0.00000 0.00000 -0.00000 -0.00000 1.78391 A5 1.91521 -0.00000 0.00000 0.00000 0.00000 1.91521 A6 2.10281 -0.00000 0.00000 -0.00000 -0.00000 2.10281 A7 2.25650 0.00000 0.00000 0.00000 0.00000 2.25650 A8 1.95894 -0.00000 0.00000 0.00000 0.00000 1.95894 A9 2.01197 0.00000 0.00000 0.00000 0.00000 2.01197 A10 2.15007 -0.00000 0.00000 -0.00000 -0.00000 2.15007 A11 2.12112 -0.00000 0.00000 0.00000 0.00000 2.12112 A12 1.92524 0.00000 0.00000 0.00000 0.00000 1.92524 A13 2.21875 -0.00000 0.00000 0.00000 0.00000 2.21875 A14 2.13919 -0.00000 0.00000 -0.00000 -0.00000 2.13919 A15 1.93450 0.00000 0.00000 0.00000 0.00000 1.93450 A16 1.87756 -0.00000 0.00000 -0.00000 -0.00000 1.87756 A17 1.91910 0.00000 0.00000 0.00000 0.00000 1.91910 A18 1.92570 -0.00000 0.00000 0.00000 0.00000 1.92570 A19 1.88581 -0.00000 0.00000 0.00000 0.00000 1.88581 A20 1.92151 0.00000 0.00000 -0.00000 -0.00000 1.92151 A21 1.83263 0.00000 0.00000 -0.00000 -0.00000 1.83263 A22 1.94308 -0.00000 0.00000 -0.00000 -0.00000 1.94308 A23 1.95931 -0.00000 0.00000 -0.00000 -0.00000 1.95931 A24 1.91532 0.00000 0.00000 0.00000 0.00000 1.91532 A25 1.97051 0.00000 0.00000 0.00000 0.00000 1.97051 A26 1.84495 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2.04357 A45 2.01020 0.00000 0.00000 -0.00000 -0.00000 2.01020 A46 1.96628 0.00000 0.00000 -0.00000 -0.00000 1.96628 A47 2.19193 -0.00000 0.00000 -0.00000 -0.00000 2.19193 A48 2.12377 0.00000 0.00000 0.00000 0.00000 2.12377 A49 1.94758 0.00000 0.00000 0.00000 0.00000 1.94758 A50 2.10236 -0.00000 0.00000 -0.00000 -0.00000 2.10236 A51 2.23321 0.00000 0.00000 0.00000 0.00000 2.23321 A52 1.99908 -0.00000 0.00000 -0.00000 -0.00000 1.99908 A53 2.09328 -0.00000 0.00000 -0.00000 -0.00000 2.09328 A54 2.19076 0.00000 0.00000 0.00000 0.00000 2.19076 A55 2.12246 0.00000 0.00000 0.00000 0.00000 2.12246 A56 2.08037 -0.00000 0.00000 -0.00000 -0.00000 2.08037 A57 2.08036 -0.00000 0.00000 -0.00000 -0.00000 2.08036 A58 2.10554 -0.00000 0.00000 0.00000 0.00000 2.10554 A59 2.10442 0.00000 0.00000 0.00000 0.00000 2.10442 A60 2.07321 -0.00000 0.00000 -0.00000 -0.00000 2.07321 A61 2.08986 0.00000 0.00000 0.00000 0.00000 2.08986 A62 2.10170 -0.00000 0.00000 -0.00000 -0.00000 2.10170 A63 2.09162 0.00000 0.00000 0.00000 0.00000 2.09162 A64 2.09527 0.00000 0.00000 -0.00000 -0.00000 2.09527 A65 2.09238 -0.00000 0.00000 0.00000 0.00000 2.09238 A66 2.09554 -0.00000 0.00000 0.00000 0.00000 2.09554 A67 2.09022 0.00000 0.00000 0.00000 0.00000 2.09022 A68 2.09117 0.00000 0.00000 0.00000 0.00000 2.09117 A69 2.10179 -0.00000 0.00000 -0.00000 -0.00000 2.10179 A70 2.10512 -0.00000 0.00000 0.00000 0.00000 2.10512 A71 2.07568 0.00000 0.00000 -0.00000 -0.00000 2.07568 A72 2.10239 0.00000 0.00000 -0.00000 -0.00000 2.10239 A73 3.14039 0.00000 0.00000 0.00000 0.00000 3.14039 A74 3.14133 -0.00000 0.00000 0.00000 0.00000 3.14133 D1 -0.00331 0.00000 0.00000 0.00000 0.00000 -0.00331 D2 3.08612 0.00000 0.00000 0.00000 0.00000 3.08612 D3 -0.00231 -0.00000 0.00000 0.00000 0.00000 -0.00231 D4 3.13036 -0.00000 0.00000 0.00001 0.00001 3.13036 D5 -2.86312 -0.00000 0.00000 -0.00000 -0.00000 -2.86312 D6 -0.79163 0.00000 0.00000 -0.00000 -0.00000 -0.79163 D7 1.27285 -0.00000 0.00000 -0.00000 -0.00000 1.27285 D8 0.00408 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1.03634 D45 0.08882 -0.00000 0.00000 0.00000 0.00000 0.08882 D46 -3.02962 -0.00000 0.00000 0.00000 0.00000 -3.02962 D47 -1.97870 -0.00000 0.00000 0.00000 0.00000 -1.97870 D48 1.18604 -0.00000 0.00000 0.00000 0.00000 1.18604 D49 2.21045 -0.00000 0.00000 -0.00000 -0.00000 2.21045 D50 -0.90800 -0.00000 0.00000 0.00000 0.00000 -0.90800 D51 -3.07612 -0.00000 0.00000 -0.00000 -0.00000 -3.07612 D52 -0.01163 -0.00000 0.00000 0.00000 0.00000 -0.01163 D53 -0.02989 -0.00000 0.00000 -0.00000 -0.00000 -0.02989 D54 3.03459 0.00000 0.00000 0.00000 0.00000 3.03459 D55 0.05172 -0.00000 0.00000 0.00000 0.00000 0.05172 D56 3.13505 0.00000 0.00000 0.00000 0.00000 3.13505 D57 -2.99332 -0.00000 0.00000 0.00000 0.00000 -2.99332 D58 0.09000 0.00000 0.00000 0.00000 0.00000 0.09000 D59 3.13999 0.00000 0.00000 -0.00000 -0.00000 3.13999 D60 -0.06866 -0.00000 0.00000 -0.00000 -0.00000 -0.06866 D61 0.07263 -0.00000 0.00000 -0.00000 -0.00000 0.07263 D62 -3.13603 -0.00000 0.00000 -0.00000 -0.00000 -3.13603 D63 -3.10264 -0.00000 0.00000 0.00000 0.00000 -3.10264 D64 0.10828 0.00000 0.00000 0.00000 0.00000 0.10828 D65 0.10687 0.00000 0.00000 0.00000 0.00000 0.10687 D66 -2.96539 0.00000 0.00000 0.00000 0.00000 -2.96539 D67 -0.04617 -0.00000 0.00000 -0.00000 -0.00000 -0.04617 D68 3.02264 -0.00000 0.00000 -0.00000 -0.00000 3.02264 D69 3.03001 0.00000 0.00000 0.00000 0.00000 3.03001 D70 -0.05150 -0.00000 0.00000 -0.00000 -0.00000 -0.05150 D71 0.09394 -0.00000 0.00000 -0.00000 -0.00000 0.09394 D72 -3.10423 -0.00000 0.00000 0.00000 0.00000 -3.10423 D73 -3.07043 -0.00000 0.00000 -0.00000 -0.00000 -3.07043 D74 0.01459 -0.00000 0.00000 0.00000 0.00000 0.01459 D75 0.00763 0.00000 0.00000 -0.00000 -0.00000 0.00762 D76 3.13737 -0.00000 0.00000 0.00000 0.00000 3.13738 D77 -3.12421 0.00000 0.00000 -0.00001 -0.00001 -3.12422 D78 0.00554 -0.00000 0.00000 -0.00001 -0.00001 0.00554 D79 -3.06103 -0.00000 0.00000 -0.00007 -0.00007 -3.06110 D80 0.08041 -0.00000 0.00000 -0.00007 -0.00007 0.08034 D81 0.09299 -0.00000 0.00000 -0.00007 -0.00007 0.09292 D82 -3.04875 -0.00000 0.00000 -0.00007 -0.00007 -3.04883 D83 -3.13844 0.00000 0.00000 -0.00000 -0.00000 -3.13844 D84 0.01038 -0.00000 0.00000 -0.00001 -0.00001 0.01037 D85 0.00331 0.00000 0.00000 -0.00000 -0.00000 0.00330 D86 -3.13106 -0.00000 0.00000 -0.00001 -0.00001 -3.13107 D87 3.13867 0.00000 0.00000 0.00000 0.00000 3.13867 D88 -0.00176 -0.00000 0.00000 0.00000 0.00000 -0.00176 D89 -0.00307 0.00000 0.00000 0.00000 0.00000 -0.00307 D90 3.13968 -0.00000 0.00000 0.00000 0.00000 3.13969 D91 -0.00119 -0.00000 0.00000 0.00000 0.00000 -0.00119 D92 -3.14033 -0.00000 0.00000 -0.00000 -0.00000 -3.14033 D93 3.13330 0.00000 0.00000 0.00001 0.00001 3.13331 D94 -0.00583 0.00000 0.00000 0.00000 0.00000 -0.00582 D95 -0.00119 0.00000 0.00000 0.00000 0.00000 -0.00119 D96 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 D97 3.13796 0.00000 0.00000 0.00000 0.00000 3.13796 D98 -0.00250 0.00000 0.00000 0.00000 0.00000 -0.00250 D99 0.00142 0.00000 0.00000 -0.00000 -0.00000 0.00142 D100 -3.14100 0.00000 0.00000 -0.00000 -0.00000 -3.14100 D101 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D102 -0.00054 0.00000 0.00000 0.00000 0.00000 -0.00054 D103 0.00073 -0.00000 0.00000 -0.00000 -0.00000 0.00073 D104 3.14114 0.00000 0.00000 -0.00000 -0.00000 3.14114 D105 -3.14003 -0.00000 0.00000 -0.00000 -0.00000 -3.14003 D106 0.00038 0.00000 0.00000 -0.00000 -0.00000 0.00038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000260 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-9.650386D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230433 5.330084 7.763599 2 9 0 -0.203579 7.355414 1.467815 3 9 0 3.054920 10.102382 4.835538 4 8 0 2.795749 5.892483 5.092402 5 1 0 1.848590 5.713658 5.056492 6 7 0 4.825380 6.250018 1.486284 7 7 0 4.794775 8.246453 2.543002 8 7 0 4.713262 7.233250 3.433530 9 7 0 1.924306 7.702738 8.770838 10 7 0 -0.168174 9.200037 15.905341 11 6 0 4.864255 7.603945 1.395708 12 6 0 4.719675 6.055160 2.783238 13 6 0 4.478085 7.503277 4.826039 14 6 0 2.992692 7.285282 5.184378 15 6 0 2.086291 8.055936 4.170264 16 6 0 1.291248 7.347086 3.270549 17 6 0 0.557311 8.048021 2.330700 18 6 0 0.529591 9.442632 2.312418 19 6 0 1.357704 10.111248 3.179556 20 6 0 2.140990 9.441470 4.067295 21 6 0 2.641609 7.810413 6.510101 22 6 0 2.259319 7.094469 7.629693 23 6 0 1.765559 5.490817 9.380489 24 6 0 1.654983 6.829081 9.751421 25 6 0 1.266454 7.316553 11.080809 26 6 0 1.070425 6.442314 12.152835 27 6 0 0.701202 6.922703 13.394978 28 6 0 0.523253 8.296112 13.582259 29 6 0 0.719750 9.179050 12.516720 30 6 0 1.088544 8.688661 11.278705 31 6 0 0.141666 8.795879 14.864533 32 1 0 4.952237 8.129960 0.460008 33 1 0 4.647793 5.111002 3.294410 34 1 0 1.281016 6.268614 3.235137 35 1 0 -0.185332 9.941247 1.667078 36 1 0 2.660955 8.883478 6.635185 37 1 0 1.585646 4.618593 9.986068 38 1 0 1.211344 5.378259 12.027246 39 1 0 0.551743 6.243771 14.221549 40 1 0 0.581694 10.239938 12.665855 41 1 0 1.242915 9.360581 10.447643 42 1 0 4.763419 8.531830 5.012634 43 1 0 5.075301 6.832106 5.440656 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.047218 0.000000 3 F 5.659342 5.431870 0.000000 4 O 2.787681 4.926842 4.225684 0.000000 5 H 2.760681 4.448074 4.556857 0.964561 0.000000 6 N 6.854540 5.149045 5.403031 4.153471 4.679247 7 N 6.506588 5.189751 3.424513 4.004587 4.627384 8 N 5.341908 5.296630 3.598284 2.868165 3.626225 9 N 2.595714 7.614636 4.745858 4.191340 4.214088 10 N 9.328334 14.554932 11.564735 11.689500 11.572368 11 C 7.256549 5.074437 4.620424 4.568738 5.105758 12 C 5.614807 5.259223 4.833565 3.010015 3.677966 13 C 4.289984 5.763463 2.963248 2.344325 3.189057 14 C 3.325090 4.902438 2.839298 1.409658 1.948160 15 C 4.512550 3.610743 2.359825 2.456462 2.515585 16 C 5.013767 2.341886 3.626484 2.774625 2.483608 17 C 6.301025 1.342844 4.090558 4.157397 3.814000 18 C 7.037136 2.367988 3.630247 5.046518 4.814036 19 C 6.680915 3.600317 2.371265 4.850251 4.806522 20 C 5.529390 4.075037 1.364651 3.751648 3.867892 21 C 2.809333 5.807476 2.868468 2.389997 2.671748 22 C 1.769695 6.640987 4.181844 2.858387 2.949017 23 C 1.690052 8.364487 6.601937 4.428354 4.330532 24 C 2.555302 8.505845 6.069615 4.887230 4.829493 25 C 3.984871 9.724822 7.068442 6.342534 6.261034 26 C 4.674191 10.799375 8.418857 7.288948 7.175971 27 C 6.048753 11.969256 9.429441 8.624456 8.503448 28 C 6.750451 12.172632 9.283161 9.111495 9.006347 29 C 6.299909 11.236391 8.081220 8.380441 8.302904 30 C 4.993988 9.985023 6.883287 7.000250 6.938605 31 C 8.173001 13.478360 10.524958 10.534154 10.421676 32 H 8.281906 5.310182 5.160962 5.578156 6.049695 33 H 5.085792 5.648862 5.461336 2.696953 3.362093 34 H 4.721144 2.551193 4.517277 2.425969 1.986820 35 H 8.016628 2.593563 4.534792 6.083765 5.787701 36 H 3.753036 6.102643 2.208996 3.368145 3.633176 37 H 2.421020 9.124262 7.665421 5.199530 5.056583 38 H 4.384010 10.835715 8.799816 7.132098 7.007851 39 H 6.734830 12.824352 10.452367 9.407459 9.271521 40 H 7.131418 11.590222 8.212773 9.008862 8.943972 41 H 4.942083 9.313987 5.943850 6.566400 6.536925 42 H 4.922906 6.214560 2.327437 3.293059 4.054656 43 H 3.968049 6.627510 3.891377 2.490086 3.436593 6 7 8 9 10 6 N 0.000000 7 N 2.259058 0.000000 8 N 2.184281 1.351394 0.000000 9 N 7.974419 6.879038 6.040327 0.000000 10 N 15.541796 14.286087 13.536718 7.584294 0.000000 11 C 1.357510 1.316787 2.076760 7.940126 15.440282 12 C 1.315764 2.205701 1.345665 6.810283 14.351687 13 C 3.584025 2.421747 1.437812 4.703510 12.133328 14 C 4.255164 3.338894 2.455308 3.765424 11.340036 15 C 4.238832 3.165464 2.849661 4.616955 12.004317 16 C 4.108193 3.689564 3.427784 5.548011 12.853066 17 C 4.707682 4.247416 4.376302 6.592668 13.642740 18 C 5.415633 4.435742 4.862239 6.832544 13.612983 19 C 5.459033 3.961833 4.427996 6.114277 12.849288 20 C 4.904379 3.285439 3.448837 5.019309 12.063576 21 C 5.695825 4.534769 3.753685 2.374247 9.904366 22 C 6.711128 5.799140 4.863011 1.335828 8.877640 23 C 8.500434 7.970001 6.862314 2.299885 7.750570 24 C 8.871258 7.989276 7.030801 1.340654 6.842227 25 C 10.288750 9.284822 8.388582 2.432668 5.374177 26 C 11.309818 10.463010 9.482727 3.708865 4.818763 27 C 12.620553 11.673690 10.743533 4.846350 3.499141 28 C 13.000285 11.836957 11.030982 5.046267 2.586864 29 C 12.128724 10.814370 10.111311 4.202628 3.503085 30 C 10.761154 9.499695 8.763765 2.821336 4.821474 31 C 14.401255 13.182315 12.410041 6.442506 1.158718 32 H 2.145581 2.092183 3.114969 8.855551 16.307115 33 H 2.144345 3.227579 2.127810 6.642721 14.104940 34 H 3.952385 4.091136 3.570741 5.754522 13.085392 35 H 6.226162 5.333014 5.869398 7.741118 14.257554 36 H 6.175033 4.658857 4.145577 2.549081 9.697422 37 H 9.241416 8.880265 7.717135 3.332180 7.687868 38 H 11.177347 10.536526 9.463422 4.063952 5.616822 39 H 13.433205 12.585806 11.605114 5.807130 3.477492 40 H 12.605997 11.144334 10.552055 4.838507 3.483958 41 H 10.139803 8.737296 8.109662 2.454467 5.639452 42 H 4.200672 2.486263 2.045090 4.782474 11.975733 43 H 4.004790 3.236583 2.078591 4.666571 11.941975 11 12 13 14 15 11 C 0.000000 12 C 2.084437 0.000000 13 C 3.453467 2.515639 0.000000 14 C 4.237725 3.203302 1.543477 0.000000 15 C 3.952157 3.586315 2.540896 1.563297 0.000000 16 C 4.043190 3.696032 3.549629 2.561536 1.394291 17 C 4.429580 4.636977 4.679308 3.828358 2.392036 18 C 4.796920 5.408645 5.066556 4.355362 2.792459 19 C 4.665253 5.283158 4.387390 3.831263 2.395129 20 C 4.234389 4.445842 3.129584 2.573405 1.390431 21 C 5.580305 4.613976 2.510585 1.468524 2.417333 22 C 6.775532 5.533682 3.598683 2.560042 3.594720 23 C 8.821789 7.250449 5.670168 4.725814 5.816284 24 C 8.984308 7.651592 5.716977 4.780739 5.730664 25 C 10.335761 9.075546 7.033604 6.144004 6.998175 26 C 11.465527 10.062616 8.149830 7.277713 8.207143 27 C 12.719182 11.380236 9.382357 8.532078 9.396704 28 C 12.955131 11.800452 9.640574 8.811601 9.543921 29 C 11.972251 10.977192 8.722377 7.906697 8.531831 30 C 10.635142 9.606945 7.384512 6.537284 7.205954 31 C 14.322458 13.207096 11.011208 10.203708 10.894791 32 H 1.077018 3.123504 4.436190 5.183914 4.688830 33 H 3.141129 1.076057 2.845640 3.322474 4.000131 34 H 4.243372 3.474787 3.778440 2.786214 2.171969 35 H 5.570903 6.356617 6.137605 5.433727 3.870479 36 H 5.826135 5.203384 2.912031 2.183832 2.662874 37 H 9.667259 7.985401 6.581300 5.669854 6.774183 38 H 11.459801 9.910512 8.188081 7.323577 8.346715 39 H 13.599634 12.175475 10.260513 9.418782 10.327978 40 H 12.341192 11.502233 9.172453 8.397345 8.899930 41 H 9.906432 9.041945 6.746728 5.922039 6.466751 42 H 3.735410 3.332568 1.083584 2.172291 2.846590 43 H 4.123334 2.791413 1.088527 2.146697 3.470712 16 17 18 19 20 16 C 0.000000 17 C 1.383217 0.000000 18 C 2.426819 1.395005 0.000000 19 C 2.766458 2.370251 1.372861 0.000000 20 C 2.396520 2.732306 2.382478 1.360228 0.000000 21 C 3.540176 4.676340 4.974466 4.246738 2.979643 22 C 4.472484 5.646718 6.064590 5.451383 4.267680 23 C 6.403286 7.595965 8.191587 7.743791 6.631640 24 C 6.511707 7.599855 7.964667 7.351897 6.274557 25 C 7.810359 8.809219 9.052506 8.381434 7.380343 26 C 8.930978 9.965737 10.301855 9.698625 8.690052 27 C 10.150484 11.122288 11.366734 10.721598 9.768462 28 C 10.383729 11.254346 11.328013 10.592792 9.719231 29 C 9.443218 10.249908 10.209477 9.405243 8.572139 30 C 8.122283 8.986625 9.015277 8.227540 7.326582 31 C 11.740571 12.563002 12.574752 11.821490 10.999747 32 H 4.681332 4.777194 4.971351 4.923628 4.757698 33 H 4.033241 5.127072 6.056972 5.986680 5.063039 34 H 1.079101 2.123216 3.389754 3.843800 3.391025 35 H 3.388375 2.139210 1.084526 2.167361 3.379733 36 H 3.944283 4.863321 4.851977 3.891947 2.678764 37 H 7.254622 8.451220 9.125323 8.749276 7.655092 38 H 8.975656 10.078610 10.552810 10.035149 8.985251 39 H 11.031254 12.026955 12.331286 11.727427 10.763822 40 H 9.856157 10.565061 10.384223 9.518856 8.775203 41 H 7.454339 8.250917 8.166851 7.307651 6.443751 42 H 4.061335 5.011804 5.103530 4.177754 2.932276 43 H 4.392451 5.618052 6.104441 5.448474 4.159938 21 22 23 24 25 21 C 0.000000 22 C 1.382826 0.000000 23 C 3.793036 2.425034 0.000000 24 C 3.527406 2.222022 1.393115 0.000000 25 C 4.798575 3.597958 2.544308 1.468283 0.000000 26 C 6.015044 4.722032 3.012384 2.501617 1.397126 27 C 7.207963 5.974592 4.393094 3.767489 2.414540 28 C 7.398564 6.315925 5.202680 4.255387 2.787317 29 C 6.453385 5.531616 4.953052 3.747518 2.414461 30 C 5.091455 4.150596 3.779918 2.472142 1.397675 31 C 8.775955 7.728011 6.605695 5.683515 4.215462 32 H 6.484192 7.728417 9.833361 9.944573 11.271559 33 H 4.653199 5.332319 6.744768 7.321318 8.770742 34 H 3.867008 4.577252 6.213301 6.551025 7.915362 35 H 5.998911 7.045087 9.116415 8.856012 9.880033 36 H 1.080505 2.085884 4.455175 3.865677 4.915635 37 H 4.835816 3.483720 1.076972 2.223989 2.929049 38 H 6.196766 4.835504 2.706500 2.735156 2.157721 39 H 8.141765 6.862366 5.047390 4.641312 3.394985 40 H 6.931028 6.170197 5.894855 4.613006 3.395210 41 H 4.456860 3.756219 4.048092 2.657633 2.139977 42 H 2.695353 3.896860 6.108444 5.917586 7.108334 43 H 2.832605 3.576377 5.317493 5.502843 6.823000 26 27 28 29 30 26 C 0.000000 27 C 1.382035 0.000000 28 C 2.404001 1.397495 0.000000 29 C 2.783004 2.421319 1.397700 0.000000 30 C 2.410499 2.783389 2.404165 1.381727 0.000000 31 C 3.708796 2.445702 1.428146 2.448107 3.710288 32 H 12.435386 13.669024 13.850523 12.821031 11.501499 33 H 9.645809 10.994513 11.532415 10.818019 9.445468 34 H 8.921875 10.197372 10.571088 9.743379 8.401944 35 H 11.125222 12.142537 12.049071 10.913975 9.776253 36 H 6.239674 7.306167 7.292230 6.200653 4.906395 37 H 2.878591 4.208543 5.252182 5.286941 4.299241 38 H 1.080668 2.125146 3.377189 3.863581 3.396197 39 H 2.141969 1.080049 2.149792 3.398607 3.863415 40 H 3.863159 3.398522 2.149807 1.080178 2.141855 41 H 3.384333 3.863093 3.387746 2.141899 1.079801 42 H 8.305826 9.452756 9.564154 8.548770 7.265876 43 H 7.825874 9.078116 9.441936 8.634214 7.309162 31 32 33 34 35 31 C 0.000000 32 H 15.201164 0.000000 33 H 12.951882 4.152184 0.000000 34 H 11.955252 4.964253 3.560725 0.000000 35 H 13.251099 5.579641 7.024143 4.254083 0.000000 36 H 8.606780 6.629523 5.416630 4.505782 5.822570 37 H 6.582873 10.696236 7.375466 6.956324 10.033575 38 H 4.568866 12.464635 9.388452 8.837351 11.406342 39 H 2.663615 14.570589 11.724468 11.010618 13.108370 40 H 2.667043 13.135310 11.430797 10.256652 11.029535 41 H 4.586999 10.725034 8.990042 7.847417 8.914897 42 H 10.885322 4.574227 3.829846 4.517606 6.137535 43 H 10.816960 5.148439 2.784122 4.424752 7.181986 36 37 38 39 40 36 H 0.000000 37 H 5.529373 0.000000 38 H 6.592591 2.209887 0.000000 39 H 8.304803 4.652898 2.449317 0.000000 40 H 6.521679 6.307829 4.943703 4.288407 0.000000 41 H 4.095522 4.776711 4.284276 4.943135 2.476075 42 H 2.678933 7.081435 8.471542 10.381597 8.886859 43 H 3.385867 6.143135 7.773480 9.895090 9.165660 41 42 43 41 H 0.000000 42 H 6.528407 0.000000 43 H 6.793400 1.780319 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3366377 0.0584630 0.0557307 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.4822143441 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.4469683642 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-47478.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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1127. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2313 1547. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1127. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2475 1690. Error on total polarization charges = 0.00602 SCF Done: E(RPW6B95D3) = -1756.79213802 A.U. after 5 cycles NFock= 5 Conv=0.91D-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 -0.000000554 -0.000000077 -0.000000202 2 9 -0.000000987 0.000001137 0.000000401 3 9 0.000000407 -0.000000158 -0.000000012 4 8 -0.000000848 -0.000000056 -0.000000223 5 1 -0.000000874 0.000000241 -0.000000089 6 7 -0.000001311 -0.000000480 -0.000000503 7 7 -0.000000527 -0.000000523 -0.000000394 8 7 -0.000000673 -0.000000568 -0.000000419 9 7 0.000000349 -0.000000066 0.000000084 10 7 0.000002019 0.000000132 0.000000514 11 6 -0.000000945 -0.000000500 -0.000000473 12 6 -0.000001219 -0.000000545 -0.000000567 13 6 -0.000000359 -0.000000588 -0.000000417 14 6 -0.000000340 -0.000000289 -0.000000101 15 6 -0.000000371 0.000000365 -0.000000007 16 6 -0.000000735 0.000000488 0.000000124 17 6 -0.000000628 0.000000752 0.000000281 18 6 -0.000000178 0.000000848 0.000000385 19 6 0.000000226 0.000000478 0.000000370 20 6 0.000000134 0.000000241 0.000000139 21 6 0.000000004 -0.000000105 -0.000000027 22 6 -0.000000035 -0.000000072 -0.000000112 23 6 -0.000000284 -0.000000022 -0.000000001 24 6 0.000000225 -0.000000029 -0.000000010 25 6 0.000000630 -0.000000006 0.000000138 26 6 0.000000515 0.000000002 0.000000137 27 6 0.000000908 0.000000011 0.000000192 28 6 0.000001341 0.000000085 0.000000333 29 6 0.000001432 0.000000058 0.000000323 30 6 0.000001064 0.000000066 0.000000277 31 6 0.000001730 0.000000094 0.000000396 32 1 -0.000000911 -0.000000444 -0.000000425 33 1 -0.000001396 -0.000000537 -0.000000590 34 1 -0.000001031 0.000000539 0.000000042 35 1 -0.000000146 0.000001111 0.000000543 36 1 0.000000387 -0.000000149 -0.000000005 37 1 -0.000000430 -0.000000027 -0.000000096 38 1 0.000000179 -0.000000045 0.000000010 39 1 0.000000814 0.000000020 0.000000180 40 1 0.000001800 0.000000103 0.000000443 41 1 0.000001142 0.000000042 0.000000276 42 1 -0.000000024 -0.000000706 -0.000000367 43 1 -0.000000502 -0.000000820 -0.000000545 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002019 RMS 0.000000593 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 0.000000024 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= 2.41D-11 DEPred=-9.65D-12 R=-2.50D+00 Trust test=-2.50D+00 RLast= 1.46D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 ITU= -1 0 0 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00101 0.00345 0.00549 0.00665 0.01095 Eigenvalues --- 0.01194 0.01451 0.01523 0.01619 0.01841 Eigenvalues --- 0.01848 0.01887 0.01987 0.02093 0.02122 Eigenvalues --- 0.02124 0.02155 0.02182 0.02188 0.02217 Eigenvalues --- 0.02229 0.02235 0.02254 0.02260 0.02309 Eigenvalues --- 0.02316 0.02375 0.02429 0.02509 0.02523 Eigenvalues --- 0.02589 0.03437 0.04348 0.05340 0.05446 Eigenvalues --- 0.05617 0.06211 0.06324 0.07165 0.07481 Eigenvalues --- 0.08077 0.08124 0.09304 0.12793 0.13351 Eigenvalues --- 0.15363 0.15739 0.15833 0.15917 0.15987 Eigenvalues --- 0.16002 0.16008 0.16010 0.16041 0.16127 Eigenvalues --- 0.16262 0.16644 0.19914 0.21676 0.22053 Eigenvalues --- 0.22836 0.23063 0.23372 0.23423 0.23654 Eigenvalues --- 0.23944 0.24344 0.24786 0.24910 0.24937 Eigenvalues --- 0.25206 0.25842 0.25876 0.26306 0.26660 Eigenvalues --- 0.27604 0.31343 0.32958 0.34356 0.34659 Eigenvalues --- 0.34931 0.35398 0.35499 0.35798 0.35861 Eigenvalues --- 0.35884 0.35952 0.35998 0.36089 0.36286 Eigenvalues --- 0.36454 0.36566 0.36946 0.38339 0.39919 Eigenvalues --- 0.40584 0.41241 0.41773 0.42315 0.43013 Eigenvalues --- 0.43794 0.44711 0.45058 0.46118 0.46267 Eigenvalues --- 0.46755 0.47256 0.47459 0.47783 0.49451 Eigenvalues --- 0.49949 0.51677 0.52341 0.52812 0.53498 Eigenvalues --- 0.53619 0.54435 0.54747 0.56382 0.57063 Eigenvalues --- 0.60960 0.67502 1.28704 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 113 112 111 110 109 108 107 106 105 104 RFO step: Lambda=-1.36465548D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.01462675D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004915 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34424 0.00000 0.00000 0.00000 0.00000 3.34424 R2 3.19374 0.00000 0.00000 0.00000 0.00000 3.19374 R3 2.53761 -0.00000 0.00000 0.00000 0.00000 2.53761 R4 2.57882 -0.00000 0.00000 -0.00000 -0.00000 2.57882 R5 1.82276 -0.00000 0.00000 0.00000 0.00000 1.82276 R6 2.66387 -0.00000 0.00000 -0.00000 -0.00000 2.66387 R7 2.56532 -0.00000 0.00000 -0.00000 -0.00000 2.56532 R8 2.48643 -0.00000 0.00000 -0.00000 -0.00000 2.48643 R9 2.55376 0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48837 0.00000 0.00000 0.00000 0.00000 2.48837 R11 2.54294 0.00000 0.00000 0.00000 0.00000 2.54294 R12 2.71707 -0.00000 0.00000 -0.00000 -0.00000 2.71707 R13 2.52435 0.00000 0.00000 0.00000 0.00000 2.52435 R14 2.53347 -0.00000 0.00000 -0.00000 -0.00000 2.53347 R15 2.18966 0.00000 0.00000 -0.00000 -0.00000 2.18966 R16 2.03527 -0.00000 0.00000 0.00000 0.00000 2.03527 R17 2.03345 -0.00000 0.00000 0.00000 0.00000 2.03345 R18 2.91675 -0.00000 0.00000 0.00000 0.00000 2.91675 R19 2.04768 -0.00000 0.00000 0.00000 0.00000 2.04768 R20 2.05702 -0.00000 0.00000 0.00000 0.00000 2.05702 R21 2.95420 0.00000 0.00000 0.00000 0.00000 2.95420 R22 2.77511 0.00000 0.00000 -0.00000 -0.00000 2.77511 R23 2.63483 0.00000 0.00000 0.00000 0.00000 2.63483 R24 2.62753 -0.00000 0.00000 -0.00000 -0.00000 2.62753 R25 2.61390 -0.00000 0.00000 0.00000 0.00000 2.61390 R26 2.03921 -0.00000 0.00000 0.00000 0.00000 2.03921 R27 2.63618 0.00000 0.00000 -0.00000 -0.00000 2.63618 R28 2.59433 0.00000 0.00000 0.00000 0.00000 2.59433 R29 2.04946 0.00000 0.00000 0.00000 0.00000 2.04946 R30 2.57046 -0.00000 0.00000 -0.00000 -0.00000 2.57046 R31 2.61316 -0.00000 0.00000 -0.00000 -0.00000 2.61316 R32 2.04186 -0.00000 0.00000 -0.00000 -0.00000 2.04186 R33 2.63261 -0.00000 0.00000 -0.00000 -0.00000 2.63261 R34 2.03518 0.00000 0.00000 0.00000 0.00000 2.03518 R35 2.77465 0.00000 0.00000 -0.00000 -0.00000 2.77465 R36 2.64018 0.00000 0.00000 -0.00000 -0.00000 2.64018 R37 2.64122 -0.00000 0.00000 -0.00000 -0.00000 2.64122 R38 2.61167 -0.00000 0.00000 0.00000 0.00000 2.61167 R39 2.04217 0.00000 0.00000 0.00000 0.00000 2.04217 R40 2.64088 0.00000 0.00000 -0.00000 -0.00000 2.64088 R41 2.04100 -0.00000 0.00000 0.00000 0.00000 2.04100 R42 2.64127 -0.00000 0.00000 0.00000 0.00000 2.64127 R43 2.69881 -0.00000 0.00000 0.00000 0.00000 2.69881 R44 2.61109 -0.00000 0.00000 0.00000 0.00000 2.61109 R45 2.04124 -0.00000 0.00000 0.00000 0.00000 2.04124 R46 2.04053 -0.00000 0.00000 0.00000 0.00000 2.04053 A1 1.55286 0.00000 0.00000 0.00000 0.00000 1.55286 A2 1.89948 -0.00000 0.00000 -0.00000 -0.00000 1.89948 A3 1.78828 0.00000 0.00000 0.00000 0.00000 1.78828 A4 1.78391 -0.00000 0.00000 0.00000 0.00000 1.78391 A5 1.91521 -0.00000 0.00000 -0.00000 -0.00000 1.91521 A6 2.10281 0.00000 0.00000 0.00000 0.00000 2.10281 A7 2.25650 -0.00000 0.00000 -0.00000 -0.00000 2.25650 A8 1.95894 0.00000 0.00000 -0.00000 -0.00000 1.95894 A9 2.01197 0.00000 0.00000 -0.00000 -0.00000 2.01197 A10 2.15007 0.00000 0.00000 0.00000 0.00000 2.15007 A11 2.12112 -0.00000 0.00000 -0.00000 -0.00000 2.12112 A12 1.92524 0.00000 0.00000 -0.00000 -0.00000 1.92524 A13 2.21875 -0.00000 0.00000 -0.00000 -0.00000 2.21875 A14 2.13919 -0.00000 0.00000 0.00000 0.00000 2.13919 A15 1.93450 -0.00000 0.00000 -0.00000 -0.00000 1.93450 A16 1.87756 0.00000 0.00000 0.00000 0.00000 1.87756 A17 1.91910 0.00000 0.00000 -0.00000 -0.00000 1.91910 A18 1.92570 0.00000 0.00000 -0.00000 -0.00000 1.92570 A19 1.88581 -0.00000 0.00000 -0.00000 -0.00000 1.88581 A20 1.92151 -0.00000 0.00000 0.00000 0.00000 1.92151 A21 1.83263 -0.00000 0.00000 0.00000 0.00000 1.83263 A22 1.94308 0.00000 0.00000 0.00000 0.00000 1.94308 A23 1.95931 0.00000 0.00000 0.00000 0.00000 1.95931 A24 1.91532 -0.00000 0.00000 -0.00000 -0.00000 1.91532 A25 1.97051 0.00000 0.00000 -0.00000 -0.00000 1.97051 A26 1.84495 -0.00000 0.00000 0.00000 0.00000 1.84495 A27 2.09276 0.00000 0.00000 -0.00000 -0.00000 2.09276 A28 2.11351 -0.00000 0.00000 0.00000 0.00000 2.11351 A29 2.07288 0.00000 0.00000 0.00000 0.00000 2.07288 A30 2.07531 -0.00000 0.00000 0.00000 0.00000 2.07531 A31 2.13493 0.00000 0.00000 0.00000 0.00000 2.13493 A32 2.07045 -0.00000 0.00000 -0.00000 -0.00000 2.07045 A33 2.06678 0.00000 0.00000 0.00000 0.00000 2.06678 A34 2.08972 -0.00000 0.00000 -0.00000 -0.00000 2.08972 A35 2.12474 -0.00000 0.00000 0.00000 0.00000 2.12474 A36 2.05626 -0.00000 0.00000 -0.00000 -0.00000 2.05626 A37 2.07205 0.00000 0.00000 0.00000 0.00000 2.07205 A38 2.15264 -0.00000 0.00000 -0.00000 -0.00000 2.15264 A39 2.11738 0.00000 0.00000 0.00000 0.00000 2.11738 A40 2.05698 0.00000 0.00000 0.00000 0.00000 2.05698 A41 2.11133 -0.00000 0.00000 0.00000 0.00000 2.11133 A42 2.11337 -0.00000 0.00000 -0.00000 -0.00000 2.11337 A43 2.22921 0.00000 0.00000 0.00000 0.00000 2.22921 A44 2.04357 -0.00000 0.00000 -0.00000 -0.00000 2.04357 A45 2.01020 0.00000 0.00000 -0.00000 -0.00000 2.01020 A46 1.96628 -0.00000 0.00000 0.00000 0.00000 1.96628 A47 2.19193 0.00000 0.00000 0.00000 0.00000 2.19193 A48 2.12377 0.00000 0.00000 -0.00000 -0.00000 2.12377 A49 1.94758 -0.00000 0.00000 -0.00000 -0.00000 1.94757 A50 2.10236 0.00000 0.00000 0.00000 0.00000 2.10236 A51 2.23321 -0.00000 0.00000 -0.00000 -0.00000 2.23321 A52 1.99908 0.00000 0.00000 0.00000 0.00000 1.99908 A53 2.09328 0.00000 0.00000 0.00000 0.00000 2.09328 A54 2.19076 -0.00000 0.00000 -0.00000 -0.00000 2.19076 A55 2.12246 -0.00000 0.00000 -0.00000 -0.00000 2.12246 A56 2.08037 0.00000 0.00000 0.00000 0.00000 2.08037 A57 2.08036 -0.00000 0.00000 0.00000 0.00000 2.08036 A58 2.10554 0.00000 0.00000 -0.00000 -0.00000 2.10554 A59 2.10442 -0.00000 0.00000 -0.00000 -0.00000 2.10441 A60 2.07321 0.00000 0.00000 0.00000 0.00000 2.07321 A61 2.08986 -0.00000 0.00000 -0.00000 -0.00000 2.08986 A62 2.10170 0.00000 0.00000 0.00000 0.00000 2.10170 A63 2.09162 0.00000 0.00000 -0.00000 -0.00000 2.09162 A64 2.09527 -0.00000 0.00000 0.00000 0.00000 2.09527 A65 2.09238 -0.00000 0.00000 -0.00000 -0.00000 2.09238 A66 2.09554 0.00000 0.00000 -0.00000 -0.00000 2.09554 A67 2.09022 0.00000 0.00000 -0.00000 -0.00000 2.09022 A68 2.09117 -0.00000 0.00000 -0.00000 -0.00000 2.09117 A69 2.10179 -0.00000 0.00000 0.00000 0.00000 2.10179 A70 2.10512 -0.00000 0.00000 -0.00000 -0.00000 2.10512 A71 2.07568 -0.00000 0.00000 0.00000 0.00000 2.07568 A72 2.10239 0.00000 0.00000 0.00000 0.00000 2.10239 A73 3.14039 -0.00000 0.00000 -0.00000 -0.00000 3.14039 A74 3.14133 -0.00000 0.00000 -0.00000 -0.00000 3.14133 D1 -0.00331 -0.00000 0.00000 -0.00000 -0.00000 -0.00331 D2 3.08612 -0.00000 0.00000 -0.00000 -0.00000 3.08612 D3 -0.00231 0.00000 0.00000 -0.00000 -0.00000 -0.00231 D4 3.13036 0.00000 0.00000 -0.00001 -0.00001 3.13036 D5 -2.86312 0.00000 0.00000 0.00000 0.00000 -2.86311 D6 -0.79163 0.00000 0.00000 0.00000 0.00000 -0.79163 D7 1.27285 0.00000 0.00000 0.00000 0.00000 1.27286 D8 0.00408 0.00000 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0.00000 0.00822 D27 -3.08352 0.00000 0.00000 0.00000 0.00000 -3.08352 D28 -0.01022 -0.00000 0.00000 -0.00000 -0.00000 -0.01022 D29 -3.14069 -0.00000 0.00000 0.00000 0.00000 -3.14069 D30 1.21083 -0.00000 0.00000 -0.00000 -0.00000 1.21083 D31 -0.87924 -0.00000 0.00000 -0.00000 -0.00000 -0.87924 D32 -2.93236 0.00000 0.00000 -0.00000 -0.00000 -2.93236 D33 -2.99446 0.00000 0.00000 -0.00000 -0.00000 -2.99446 D34 1.19865 -0.00000 0.00000 -0.00000 -0.00000 1.19865 D35 -0.85447 0.00000 0.00000 -0.00000 -0.00000 -0.85447 D36 -0.89297 0.00000 0.00000 -0.00000 -0.00000 -0.89297 D37 -2.98304 -0.00000 0.00000 -0.00000 -0.00000 -2.98304 D38 1.24702 0.00000 0.00000 -0.00000 -0.00000 1.24702 D39 -0.07081 0.00000 0.00000 -0.00000 -0.00000 -0.07081 D40 -3.11477 0.00000 0.00000 -0.00000 -0.00000 -3.11477 D41 1.95042 -0.00000 0.00000 -0.00000 -0.00000 1.95042 D42 -1.09354 -0.00000 0.00000 -0.00000 -0.00000 -1.09354 D43 -2.20289 -0.00000 0.00000 -0.00000 -0.00000 -2.20289 D44 1.03634 0.00000 0.00000 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-3.13603 D63 -3.10264 -0.00000 0.00000 -0.00000 -0.00000 -3.10264 D64 0.10828 -0.00000 0.00000 -0.00000 -0.00000 0.10828 D65 0.10687 -0.00000 0.00000 -0.00000 -0.00000 0.10687 D66 -2.96539 -0.00000 0.00000 -0.00000 -0.00000 -2.96539 D67 -0.04617 0.00000 0.00000 0.00000 0.00000 -0.04617 D68 3.02264 -0.00000 0.00000 0.00000 0.00000 3.02264 D69 3.03001 -0.00000 0.00000 -0.00000 -0.00000 3.03001 D70 -0.05150 0.00000 0.00000 -0.00000 -0.00000 -0.05150 D71 0.09394 0.00000 0.00000 -0.00000 -0.00000 0.09394 D72 -3.10423 0.00000 0.00000 -0.00000 -0.00000 -3.10423 D73 -3.07043 0.00000 0.00000 0.00000 0.00000 -3.07043 D74 0.01459 0.00000 0.00000 -0.00000 -0.00000 0.01459 D75 0.00762 -0.00000 0.00000 0.00000 0.00000 0.00763 D76 3.13738 -0.00000 0.00000 -0.00000 -0.00000 3.13737 D77 -3.12422 -0.00000 0.00000 0.00001 0.00001 -3.12421 D78 0.00554 0.00000 0.00000 0.00001 0.00001 0.00554 D79 -3.06110 0.00000 0.00000 0.00008 0.00008 -3.06102 D80 0.08034 0.00000 0.00000 0.00008 0.00008 0.08042 D81 0.09292 0.00000 0.00000 0.00009 0.00009 0.09300 D82 -3.04883 0.00000 0.00000 0.00008 0.00008 -3.04874 D83 -3.13844 -0.00000 0.00000 0.00000 0.00000 -3.13844 D84 0.01037 0.00000 0.00000 0.00001 0.00001 0.01038 D85 0.00330 -0.00000 0.00000 0.00000 0.00000 0.00331 D86 -3.13107 0.00000 0.00000 0.00001 0.00001 -3.13106 D87 3.13867 -0.00000 0.00000 -0.00000 -0.00000 3.13867 D88 -0.00176 0.00000 0.00000 -0.00000 -0.00000 -0.00176 D89 -0.00307 -0.00000 0.00000 -0.00000 -0.00000 -0.00307 D90 3.13969 0.00000 0.00000 -0.00000 -0.00000 3.13968 D91 -0.00119 0.00000 0.00000 -0.00000 -0.00000 -0.00119 D92 -3.14033 0.00000 0.00000 0.00000 0.00000 -3.14033 D93 3.13331 -0.00000 0.00000 -0.00001 -0.00001 3.13330 D94 -0.00582 -0.00000 0.00000 -0.00001 -0.00001 -0.00583 D95 -0.00119 -0.00000 0.00000 -0.00000 -0.00000 -0.00119 D96 3.14154 -0.00000 0.00000 -0.00000 -0.00000 3.14154 D97 3.13796 -0.00000 0.00000 -0.00000 -0.00000 3.13796 D98 -0.00250 -0.00000 0.00000 -0.00000 -0.00000 -0.00250 D99 0.00142 -0.00000 0.00000 0.00000 0.00000 0.00142 D100 -3.14100 -0.00000 0.00000 0.00000 0.00000 -3.14100 D101 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D102 -0.00054 -0.00000 0.00000 -0.00000 -0.00000 -0.00054 D103 0.00073 0.00000 0.00000 0.00000 0.00000 0.00073 D104 3.14114 -0.00000 0.00000 0.00000 0.00000 3.14114 D105 -3.14003 0.00000 0.00000 0.00000 0.00000 -3.14003 D106 0.00038 -0.00000 0.00000 0.00000 0.00000 0.00038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000300 0.000006 NO RMS Displacement 0.000049 0.000004 NO Predicted change in Energy=-1.552532D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230405 5.330083 7.763594 2 9 0 -0.203574 7.355453 1.467807 3 9 0 3.054946 10.102379 4.835544 4 8 0 2.795730 5.892481 5.092399 5 1 0 1.848569 5.713668 5.056485 6 7 0 4.825370 6.250001 1.486285 7 7 0 4.794785 8.246434 2.543006 8 7 0 4.713261 7.233230 3.433533 9 7 0 1.924305 7.702739 8.770838 10 7 0 -0.168171 9.200032 15.905345 11 6 0 4.864260 7.603927 1.395711 12 6 0 4.719661 6.055142 2.783239 13 6 0 4.478083 7.503258 4.826042 14 6 0 2.992687 7.285279 5.184377 15 6 0 2.086297 8.055945 4.170263 16 6 0 1.291249 7.347105 3.270545 17 6 0 0.557322 8.048051 2.330696 18 6 0 0.529617 9.442661 2.312416 19 6 0 1.357735 10.111266 3.179558 20 6 0 2.141011 9.441478 4.067297 21 6 0 2.641609 7.810410 6.510102 22 6 0 2.259311 7.094468 7.629692 23 6 0 1.765535 5.490817 9.380485 24 6 0 1.654976 6.829083 9.751420 25 6 0 1.266451 7.316554 11.080809 26 6 0 1.070510 6.442321 12.152856 27 6 0 0.701289 6.922709 13.395001 28 6 0 0.523254 8.296109 13.582261 29 6 0 0.719665 9.179041 12.516701 30 6 0 1.088458 8.688654 11.278685 31 6 0 0.141669 8.795875 14.864536 32 1 0 4.952249 8.129943 0.460012 33 1 0 4.647768 5.110984 3.294409 34 1 0 1.281006 6.268634 3.235130 35 1 0 -0.185299 9.941286 1.667075 36 1 0 2.660967 8.883475 6.635187 37 1 0 1.585606 4.618595 9.986062 38 1 0 1.211503 5.378274 12.027283 39 1 0 0.551899 6.243782 14.221589 40 1 0 0.581542 10.239923 12.665820 41 1 0 1.242764 9.360569 10.447607 42 1 0 4.763428 8.531808 5.012639 43 1 0 5.075292 6.832080 5.440659 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.047220 0.000000 3 F 5.659342 5.431870 0.000000 4 O 2.787682 4.926842 4.225684 0.000000 5 H 2.760684 4.448073 4.556857 0.964561 0.000000 6 N 6.854539 5.149043 5.403032 4.153470 4.679244 7 N 6.506588 5.189749 3.424514 4.004587 4.627382 8 N 5.341907 5.296629 3.598285 2.868164 3.626224 9 N 2.595714 7.614640 4.745857 4.191340 4.214091 10 N 9.328332 14.554938 11.564740 11.689500 11.572370 11 C 7.256548 5.074434 4.620425 4.568737 5.105755 12 C 5.614805 5.259222 4.833566 3.010014 3.677964 13 C 4.289984 5.763462 2.963248 2.344325 3.189057 14 C 3.325090 4.902439 2.839298 1.409658 1.948159 15 C 4.512551 3.610743 2.359825 2.456462 2.515585 16 C 5.013769 2.341886 3.626484 2.774625 2.483607 17 C 6.301027 1.342844 4.090558 4.157398 3.813999 18 C 7.037139 2.367988 3.630247 5.046518 4.814036 19 C 6.680917 3.600317 2.371265 4.850251 4.806521 20 C 5.529391 4.075037 1.364650 3.751648 3.867891 21 C 2.809333 5.807477 2.868469 2.389997 2.671749 22 C 1.769695 6.640989 4.181844 2.858387 2.949019 23 C 1.690052 8.364493 6.601937 4.428355 4.330536 24 C 2.555302 8.505852 6.069614 4.887230 4.829497 25 C 3.984870 9.724829 7.068442 6.342534 6.261038 26 C 4.674190 10.799416 8.418852 7.288948 7.175988 27 C 6.048751 11.969294 9.429438 8.624457 8.503463 28 C 6.750449 12.172638 9.283164 9.111495 9.006350 29 C 6.299907 11.236365 8.081229 8.380440 8.302895 30 C 4.993987 9.984994 6.883296 7.000250 6.938594 31 C 8.172999 13.478366 10.524962 10.534154 10.421679 32 H 8.281905 5.310178 5.160963 5.578155 6.049692 33 H 5.085790 5.648862 5.461337 2.696952 3.362091 34 H 4.721147 2.551192 4.517277 2.425970 1.986819 35 H 8.016631 2.593563 4.534792 6.083765 5.787700 36 H 3.753036 6.102644 2.208996 3.368145 3.633177 37 H 2.421021 9.124266 7.665421 5.199532 5.056587 38 H 4.384008 10.835784 8.799804 7.132097 7.007879 39 H 6.734829 12.824410 10.452361 9.407460 9.271543 40 H 7.131416 11.590171 8.212787 9.008862 8.943955 41 H 4.942082 9.313924 5.943865 6.566398 6.536902 42 H 4.922906 6.214559 2.327437 3.293059 4.054656 43 H 3.968048 6.627510 3.891377 2.490086 3.436593 6 7 8 9 10 6 N 0.000000 7 N 2.259058 0.000000 8 N 2.184281 1.351394 0.000000 9 N 7.974418 6.879037 6.040326 0.000000 10 N 15.541796 14.286090 13.536720 7.584295 0.000000 11 C 1.357510 1.316787 2.076760 7.940126 15.440284 12 C 1.315764 2.205701 1.345665 6.810281 14.351686 13 C 3.584025 2.421747 1.437812 4.703509 12.133329 14 C 4.255163 3.338894 2.455308 3.765424 11.340038 15 C 4.238832 3.165463 2.849661 4.616957 12.004321 16 C 4.108191 3.689562 3.427783 5.548014 12.853071 17 C 4.707680 4.247414 4.376301 6.592672 13.642746 18 C 5.415632 4.435740 4.862238 6.832548 13.612990 19 C 5.459033 3.961832 4.427996 6.114280 12.849295 20 C 4.904379 3.285439 3.448838 5.019310 12.063581 21 C 5.695825 4.534769 3.753685 2.374247 9.904368 22 C 6.711127 5.799140 4.863011 1.335828 8.877641 23 C 8.500432 7.970000 6.862312 2.299885 7.750567 24 C 8.871256 7.989275 7.030799 1.340654 6.842226 25 C 10.288748 9.284821 8.388580 2.432668 5.374177 26 C 11.309805 10.462995 9.482709 3.708863 4.818763 27 C 12.620542 11.673677 10.743518 4.846348 3.499141 28 C 13.000285 11.836959 11.030981 5.046268 2.586864 29 C 12.128733 10.814386 10.111326 4.202631 3.503085 30 C 10.761163 9.499711 8.763781 2.821341 4.821474 31 C 14.401255 13.182317 12.410042 6.442507 1.158718 32 H 2.145581 2.092183 3.114969 8.855551 16.307118 33 H 2.144345 3.227579 2.127810 6.642719 14.104938 34 H 3.952382 4.091134 3.570740 5.754525 13.085395 35 H 6.226161 5.333012 5.869398 7.741123 14.257563 36 H 6.175032 4.658857 4.145577 2.549081 9.697425 37 H 9.241416 8.880266 7.717135 3.332180 7.687861 38 H 11.177324 10.536496 9.463388 4.063945 5.616823 39 H 13.433188 12.585785 11.605089 5.807128 3.477492 40 H 12.606013 11.144361 10.552082 4.838512 3.483958 41 H 10.139822 8.737326 8.109695 2.454476 5.639452 42 H 4.200672 2.486263 2.045090 4.782472 11.975736 43 H 4.004790 3.236583 2.078591 4.666568 11.941975 11 12 13 14 15 11 C 0.000000 12 C 2.084437 0.000000 13 C 3.453467 2.515639 0.000000 14 C 4.237725 3.203301 1.543477 0.000000 15 C 3.952156 3.586315 2.540896 1.563297 0.000000 16 C 4.043188 3.696031 3.549629 2.561537 1.394291 17 C 4.429578 4.636976 4.679308 3.828358 2.392036 18 C 4.796918 5.408644 5.066556 4.355362 2.792459 19 C 4.665252 5.283158 4.387390 3.831263 2.395129 20 C 4.234389 4.445842 3.129584 2.573405 1.390430 21 C 5.580305 4.613975 2.510585 1.468524 2.417334 22 C 6.775531 5.533681 3.598682 2.560042 3.594721 23 C 8.821788 7.250447 5.670167 4.725814 5.816286 24 C 8.984306 7.651589 5.716975 4.780739 5.730667 25 C 10.335760 9.075543 7.033602 6.144004 6.998178 26 C 11.465515 10.062601 8.149807 7.277708 8.207155 27 C 12.719172 11.380223 9.382338 8.532075 9.396715 28 C 12.955132 11.800451 9.640574 8.811602 9.543924 29 C 11.972262 10.977203 8.722396 7.906702 8.531826 30 C 10.635153 9.606957 7.384533 6.537288 7.205947 31 C 14.322460 13.207095 11.011209 10.203709 10.894795 32 H 1.077018 3.123505 4.436190 5.183914 4.688829 33 H 3.141129 1.076057 2.845640 3.322474 4.000132 34 H 4.243369 3.474785 3.778439 2.786214 2.171969 35 H 5.570901 6.356616 6.137604 5.433727 3.870479 36 H 5.826135 5.203383 2.912030 2.183832 2.662875 37 H 9.667260 7.985401 6.581300 5.669855 6.774185 38 H 11.459777 9.910483 8.188039 7.323568 8.346733 39 H 13.599617 12.175453 10.260483 9.418777 10.327994 40 H 12.341212 11.502253 9.172486 8.397353 8.899918 41 H 9.906454 9.041968 6.746769 5.922047 6.466733 42 H 3.735410 3.332568 1.083584 2.172291 2.846589 43 H 4.123334 2.791412 1.088527 2.146697 3.470712 16 17 18 19 20 16 C 0.000000 17 C 1.383218 0.000000 18 C 2.426819 1.395005 0.000000 19 C 2.766457 2.370251 1.372862 0.000000 20 C 2.396520 2.732306 2.382478 1.360228 0.000000 21 C 3.540177 4.676341 4.974467 4.246739 2.979643 22 C 4.472486 5.646720 6.064592 5.451385 4.267681 23 C 6.403290 7.595970 8.191591 7.743794 6.631641 24 C 6.511711 7.599860 7.964672 7.351901 6.274559 25 C 7.810363 8.809225 9.052512 8.381439 7.380346 26 C 8.931003 9.965770 10.301887 9.698646 8.690062 27 C 10.150506 11.122319 11.366764 10.721618 9.768472 28 C 10.383733 11.254351 11.328020 10.592798 9.719236 29 C 9.443204 10.249887 10.209458 9.405233 8.572136 30 C 8.122265 8.986601 9.015254 8.227526 7.326576 31 C 11.740575 12.563008 12.574759 11.821497 10.999752 32 H 4.681330 4.777191 4.971348 4.923627 4.757698 33 H 4.033241 5.127071 6.056972 5.986680 5.063039 34 H 1.079101 2.123215 3.389754 3.843800 3.391025 35 H 3.388375 2.139210 1.084526 2.167361 3.379733 36 H 3.944285 4.863323 4.851979 3.891948 2.678765 37 H 7.254625 8.451223 9.125326 8.749277 7.655093 38 H 8.975696 10.078664 10.552860 10.035180 8.985265 39 H 11.031288 12.027001 12.331331 11.727457 10.763836 40 H 9.856129 10.565022 10.384185 9.518834 8.775195 41 H 7.454301 8.250866 8.166802 7.307619 6.443737 42 H 4.061334 5.011803 5.103529 4.177753 2.932275 43 H 4.392451 5.618052 6.104441 5.448474 4.159938 21 22 23 24 25 21 C 0.000000 22 C 1.382825 0.000000 23 C 3.793035 2.425034 0.000000 24 C 3.527406 2.222022 1.393115 0.000000 25 C 4.798575 3.597958 2.544307 1.468283 0.000000 26 C 6.015039 4.722029 3.012384 2.501616 1.397126 27 C 7.207960 5.974590 4.393093 3.767488 2.414540 28 C 7.398566 6.315926 5.202677 4.255386 2.787317 29 C 6.453391 5.531619 4.953048 3.747518 2.414460 30 C 5.091461 4.150599 3.779914 2.472142 1.397675 31 C 8.775957 7.728012 6.605691 5.683514 4.215462 32 H 6.484191 7.728417 9.833360 9.944571 11.271559 33 H 4.653198 5.332318 6.744766 7.321315 8.770739 34 H 3.867009 4.577255 6.213306 6.551030 7.915367 35 H 5.998913 7.045090 9.116421 8.856018 9.880040 36 H 1.080505 2.085884 4.455175 3.865676 4.915635 37 H 4.835817 3.483720 1.076972 2.223988 2.929046 38 H 6.196755 4.835497 2.706502 2.735154 2.157721 39 H 8.141759 6.862363 5.047390 4.641311 3.394984 40 H 6.931038 6.170201 5.894851 4.613006 3.395210 41 H 4.456872 3.756225 4.048087 2.657634 2.139977 42 H 2.695352 3.896859 6.108442 5.917583 7.108332 43 H 2.832604 3.576375 5.317491 5.502838 6.822996 26 27 28 29 30 26 C 0.000000 27 C 1.382035 0.000000 28 C 2.404001 1.397495 0.000000 29 C 2.783004 2.421319 1.397700 0.000000 30 C 2.410499 2.783389 2.404165 1.381727 0.000000 31 C 3.708796 2.445702 1.428146 2.448107 3.710288 32 H 12.435375 13.669016 13.850524 12.821042 11.501509 33 H 9.645792 10.994498 11.532412 10.818029 9.445479 34 H 8.921901 10.197395 10.571092 9.743364 8.401926 35 H 11.125261 12.142574 12.049080 10.913952 9.776226 36 H 6.239668 7.306163 7.292232 6.200662 4.906405 37 H 2.878593 4.208541 5.252176 5.286932 4.299233 38 H 1.080668 2.125147 3.377189 3.863582 3.396197 39 H 2.141969 1.080049 2.149792 3.398608 3.863415 40 H 3.863159 3.398522 2.149807 1.080178 2.141855 41 H 3.384334 3.863093 3.387746 2.141900 1.079801 42 H 8.305799 9.452733 9.564155 8.548794 7.265903 43 H 7.825841 9.078087 9.441934 8.634239 7.309190 31 32 33 34 35 31 C 0.000000 32 H 15.201166 0.000000 33 H 12.951880 4.152184 0.000000 34 H 11.955256 4.964250 3.560724 0.000000 35 H 13.251108 5.579638 7.024143 4.254083 0.000000 36 H 8.606783 6.629523 5.416629 4.505783 5.822571 37 H 6.582866 10.696236 7.375466 6.956328 10.033578 38 H 4.568867 12.464614 9.388421 8.837394 11.406404 39 H 2.663615 14.570575 11.724446 11.010654 13.108425 40 H 2.667043 13.135328 11.430816 10.256623 11.029489 41 H 4.586999 10.725053 8.990064 7.847379 8.914838 42 H 10.885324 4.574227 3.829847 4.517605 6.137534 43 H 10.816959 5.148439 2.784122 4.424752 7.181985 36 37 38 39 40 36 H 0.000000 37 H 5.529373 0.000000 38 H 6.592577 2.209898 0.000000 39 H 8.304796 4.652899 2.449318 0.000000 40 H 6.521694 6.307818 4.943704 4.288407 0.000000 41 H 4.095541 4.776701 4.284276 4.943136 2.476075 42 H 2.678932 7.081435 8.471492 10.381560 8.886901 43 H 3.385866 6.143135 7.773418 9.895045 9.165705 41 42 43 41 H 0.000000 42 H 6.528461 0.000000 43 H 6.793457 1.780319 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3366381 0.0584630 0.0557306 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.4821656602 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.4469196789 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-47478.chk" B after Tr= -0.000072 0.000041 -0.000022 Rot= 1.000000 -0.000001 0.000000 0.000003 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2288. Iteration 1 A*A^-1 deviation from orthogonality is 2.63D-15 for 1198 771. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2288. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2768 96. Error on total polarization charges = 0.00602 SCF Done: E(RPW6B95D3) = -1756.79213802 A.U. after 5 cycles NFock= 5 Conv=0.82D-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 -0.000000569 -0.000000107 -0.000000174 2 9 -0.000000983 0.000001124 0.000000399 3 9 0.000000522 -0.000000096 0.000000088 4 8 -0.000000911 -0.000000067 -0.000000212 5 1 -0.000000869 0.000000212 -0.000000061 6 7 -0.000001368 -0.000000487 -0.000000531 7 7 -0.000000530 -0.000000537 -0.000000399 8 7 -0.000000709 -0.000000532 -0.000000451 9 7 0.000000338 -0.000000035 -0.000000012 10 7 0.000002019 0.000000136 0.000000508 11 6 -0.000000896 -0.000000496 -0.000000443 12 6 -0.000001147 -0.000000552 -0.000000581 13 6 -0.000000409 -0.000000591 -0.000000406 14 6 -0.000000287 -0.000000113 -0.000000195 15 6 -0.000000334 0.000000150 0.000000071 16 6 -0.000000667 0.000000526 0.000000171 17 6 -0.000000619 0.000000827 0.000000274 18 6 -0.000000182 0.000000866 0.000000422 19 6 0.000000124 0.000000533 0.000000236 20 6 0.000000030 0.000000129 0.000000083 21 6 -0.000000026 -0.000000090 -0.000000098 22 6 -0.000000075 -0.000000062 0.000000010 23 6 -0.000000234 -0.000000053 -0.000000047 24 6 0.000000265 -0.000000078 0.000000014 25 6 0.000000595 -0.000000016 0.000000142 26 6 0.000000511 -0.000000037 0.000000119 27 6 0.000000855 0.000000001 0.000000201 28 6 0.000001326 0.000000098 0.000000375 29 6 0.000001469 0.000000087 0.000000360 30 6 0.000001097 0.000000085 0.000000257 31 6 0.000001745 0.000000074 0.000000376 32 1 -0.000000919 -0.000000451 -0.000000418 33 1 -0.000001386 -0.000000528 -0.000000595 34 1 -0.000001034 0.000000537 0.000000063 35 1 -0.000000114 0.000001079 0.000000582 36 1 0.000000371 -0.000000148 -0.000000001 37 1 -0.000000417 -0.000000003 -0.000000125 38 1 0.000000137 -0.000000024 0.000000015 39 1 0.000000795 0.000000018 0.000000166 40 1 0.000001822 0.000000109 0.000000443 41 1 0.000001173 0.000000050 0.000000281 42 1 -0.000000021 -0.000000723 -0.000000380 43 1 -0.000000488 -0.000000815 -0.000000531 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002019 RMS 0.000000594 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000109 RMS 0.000000025 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= 1.59D-11 DEPred=-1.55D-11 R=-1.03D+00 Trust test=-1.03D+00 RLast= 1.68D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 ITU= -1 -1 0 0 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00080 0.00394 0.00563 0.00672 0.01093 Eigenvalues --- 0.01196 0.01449 0.01525 0.01619 0.01842 Eigenvalues --- 0.01852 0.01887 0.01984 0.02093 0.02122 Eigenvalues --- 0.02124 0.02145 0.02182 0.02188 0.02217 Eigenvalues --- 0.02229 0.02235 0.02254 0.02259 0.02304 Eigenvalues --- 0.02312 0.02376 0.02430 0.02509 0.02523 Eigenvalues --- 0.02587 0.03437 0.04350 0.05349 0.05445 Eigenvalues --- 0.05621 0.06220 0.06343 0.07162 0.07492 Eigenvalues --- 0.08079 0.08126 0.09303 0.12795 0.13349 Eigenvalues --- 0.15401 0.15738 0.15839 0.15917 0.15987 Eigenvalues --- 0.16002 0.16008 0.16010 0.16041 0.16129 Eigenvalues --- 0.16260 0.16645 0.19915 0.21660 0.22053 Eigenvalues --- 0.22852 0.23069 0.23362 0.23436 0.23657 Eigenvalues --- 0.23949 0.24351 0.24793 0.24912 0.24938 Eigenvalues --- 0.25207 0.25853 0.25879 0.26308 0.26698 Eigenvalues --- 0.27605 0.31360 0.32966 0.34358 0.34664 Eigenvalues --- 0.34932 0.35403 0.35499 0.35798 0.35861 Eigenvalues --- 0.35884 0.35952 0.35998 0.36091 0.36286 Eigenvalues --- 0.36454 0.36570 0.36992 0.38339 0.39924 Eigenvalues --- 0.40597 0.41252 0.41772 0.42318 0.43013 Eigenvalues --- 0.43781 0.44717 0.45060 0.46128 0.46281 Eigenvalues --- 0.46761 0.47257 0.47469 0.47794 0.49463 Eigenvalues --- 0.49949 0.51702 0.52347 0.52826 0.53551 Eigenvalues --- 0.53619 0.54448 0.54744 0.56363 0.57063 Eigenvalues --- 0.60968 0.67509 1.28709 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 114 113 112 111 110 109 108 107 106 105 RFO step: Lambda=-1.44664005D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.49523 0.50477 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002563 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34424 0.00000 -0.00000 0.00000 0.00000 3.34424 R2 3.19374 0.00000 -0.00000 0.00000 0.00000 3.19374 R3 2.53761 -0.00000 -0.00000 -0.00000 -0.00000 2.53761 R4 2.57882 0.00000 0.00000 0.00000 0.00000 2.57882 R5 1.82276 -0.00000 -0.00000 -0.00000 -0.00000 1.82276 R6 2.66387 0.00000 0.00000 -0.00000 -0.00000 2.66387 R7 2.56532 -0.00000 0.00000 -0.00000 0.00000 2.56532 R8 2.48643 -0.00000 0.00000 -0.00000 -0.00000 2.48643 R9 2.55376 -0.00000 -0.00000 0.00000 -0.00000 2.55376 R10 2.48837 -0.00000 -0.00000 0.00000 0.00000 2.48837 R11 2.54294 0.00000 -0.00000 0.00000 0.00000 2.54294 R12 2.71707 0.00000 0.00000 -0.00000 0.00000 2.71707 R13 2.52435 -0.00000 -0.00000 -0.00000 -0.00000 2.52435 R14 2.53347 0.00000 0.00000 0.00000 0.00000 2.53347 R15 2.18966 0.00000 0.00000 0.00000 0.00000 2.18966 R16 2.03527 -0.00000 -0.00000 -0.00000 -0.00000 2.03527 R17 2.03345 -0.00000 -0.00000 -0.00000 -0.00000 2.03345 R18 2.91675 -0.00000 -0.00000 -0.00000 -0.00000 2.91675 R19 2.04768 -0.00000 -0.00000 -0.00000 -0.00000 2.04768 R20 2.05702 0.00000 -0.00000 -0.00000 -0.00000 2.05702 R21 2.95420 -0.00000 -0.00000 0.00000 0.00000 2.95420 R22 2.77511 -0.00000 0.00000 -0.00000 -0.00000 2.77511 R23 2.63483 -0.00000 -0.00000 0.00000 0.00000 2.63483 R24 2.62753 0.00000 0.00000 0.00000 0.00000 2.62753 R25 2.61390 0.00000 -0.00000 -0.00000 -0.00000 2.61390 R26 2.03921 -0.00000 -0.00000 -0.00000 -0.00000 2.03921 R27 2.63618 0.00000 0.00000 0.00000 0.00000 2.63618 R28 2.59433 -0.00000 -0.00000 -0.00000 -0.00000 2.59433 R29 2.04946 -0.00000 -0.00000 -0.00000 -0.00000 2.04946 R30 2.57046 0.00000 0.00000 -0.00000 -0.00000 2.57046 R31 2.61316 0.00000 0.00000 0.00000 0.00000 2.61316 R32 2.04186 -0.00000 0.00000 -0.00000 -0.00000 2.04186 R33 2.63261 -0.00000 0.00000 -0.00000 -0.00000 2.63261 R34 2.03518 -0.00000 -0.00000 -0.00000 -0.00000 2.03518 R35 2.77465 0.00000 0.00000 0.00000 0.00000 2.77465 R36 2.64018 0.00000 0.00000 0.00000 0.00000 2.64018 R37 2.64122 0.00000 0.00000 0.00000 0.00000 2.64122 R38 2.61167 -0.00000 -0.00000 -0.00000 -0.00000 2.61167 R39 2.04217 -0.00000 -0.00000 -0.00000 -0.00000 2.04217 R40 2.64088 0.00000 0.00000 0.00000 0.00000 2.64088 R41 2.04100 -0.00000 -0.00000 -0.00000 -0.00000 2.04100 R42 2.64127 0.00000 -0.00000 0.00000 -0.00000 2.64127 R43 2.69881 -0.00000 -0.00000 -0.00000 -0.00000 2.69881 R44 2.61109 0.00000 -0.00000 -0.00000 -0.00000 2.61109 R45 2.04124 -0.00000 -0.00000 -0.00000 -0.00000 2.04124 R46 2.04053 -0.00000 -0.00000 -0.00000 -0.00000 2.04053 A1 1.55286 -0.00000 -0.00000 -0.00000 -0.00000 1.55286 A2 1.89948 0.00000 0.00000 0.00000 0.00000 1.89948 A3 1.78828 -0.00000 -0.00000 -0.00000 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3.13738 D77 -3.12421 0.00000 -0.00000 -0.00000 -0.00001 -3.12421 D78 0.00554 -0.00000 -0.00000 -0.00000 -0.00000 0.00554 D79 -3.06102 -0.00000 -0.00004 -0.00000 -0.00004 -3.06106 D80 0.08042 -0.00000 -0.00004 -0.00000 -0.00004 0.08038 D81 0.09300 -0.00000 -0.00004 -0.00000 -0.00004 0.09296 D82 -3.04874 -0.00000 -0.00004 -0.00000 -0.00004 -3.04878 D83 -3.13844 0.00000 -0.00000 -0.00000 -0.00000 -3.13844 D84 0.01038 -0.00000 -0.00000 -0.00000 -0.00000 0.01037 D85 0.00331 0.00000 -0.00000 0.00000 -0.00000 0.00330 D86 -3.13106 -0.00000 -0.00000 0.00000 -0.00000 -3.13107 D87 3.13867 0.00000 0.00000 0.00000 0.00000 3.13867 D88 -0.00176 -0.00000 0.00000 0.00000 0.00000 -0.00176 D89 -0.00307 0.00000 0.00000 -0.00000 0.00000 -0.00307 D90 3.13968 -0.00000 0.00000 0.00000 0.00000 3.13969 D91 -0.00119 -0.00000 0.00000 0.00000 0.00000 -0.00119 D92 -3.14033 -0.00000 -0.00000 0.00000 -0.00000 -3.14033 D93 3.13330 0.00000 0.00000 -0.00000 0.00000 3.13331 D94 -0.00583 0.00000 0.00000 0.00000 0.00000 -0.00583 D95 -0.00119 0.00000 0.00000 -0.00000 0.00000 -0.00119 D96 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 D97 3.13796 0.00000 0.00000 -0.00000 0.00000 3.13796 D98 -0.00250 0.00000 0.00000 0.00000 0.00000 -0.00250 D99 0.00142 0.00000 -0.00000 -0.00000 -0.00000 0.00142 D100 -3.14100 0.00000 -0.00000 0.00000 -0.00000 -3.14100 D101 -3.14131 0.00000 0.00000 -0.00000 0.00000 -3.14131 D102 -0.00054 0.00000 0.00000 -0.00000 0.00000 -0.00054 D103 0.00073 -0.00000 -0.00000 0.00000 -0.00000 0.00073 D104 3.14114 0.00000 -0.00000 -0.00000 -0.00000 3.14114 D105 -3.14003 -0.00000 -0.00000 -0.00000 -0.00000 -3.14003 D106 0.00038 0.00000 -0.00000 -0.00000 -0.00000 0.00038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000156 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.348267D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230420 5.330083 7.763597 2 9 0 -0.203581 7.355434 1.467818 3 9 0 3.054937 10.102380 4.835541 4 8 0 2.795743 5.892481 5.092401 5 1 0 1.848583 5.713662 5.056489 6 7 0 4.825374 6.250010 1.486282 7 7 0 4.794779 8.246444 2.543003 8 7 0 4.713262 7.233240 3.433530 9 7 0 1.924307 7.702738 8.770838 10 7 0 -0.168176 9.200036 15.905341 11 6 0 4.864256 7.603937 1.395708 12 6 0 4.719668 6.055151 2.783236 13 6 0 4.478086 7.503267 4.826039 14 6 0 2.992693 7.285280 5.184378 15 6 0 2.086295 8.055940 4.170265 16 6 0 1.291248 7.347095 3.270550 17 6 0 0.557314 8.048036 2.330703 18 6 0 0.529602 9.442646 2.312422 19 6 0 1.357719 10.111257 3.179560 20 6 0 2.141002 9.441473 4.067298 21 6 0 2.641613 7.810411 6.510102 22 6 0 2.259317 7.094468 7.629692 23 6 0 1.765547 5.490817 9.380487 24 6 0 1.654980 6.829082 9.751420 25 6 0 1.266452 7.316553 11.080808 26 6 0 1.070466 6.442318 12.152845 27 6 0 0.701243 6.922706 13.394988 28 6 0 0.523251 8.296111 13.582259 29 6 0 0.719707 9.179046 12.516709 30 6 0 1.088501 8.688658 11.278694 31 6 0 0.141665 8.795877 14.864533 32 1 0 4.952240 8.129953 0.460008 33 1 0 4.647782 5.110993 3.294407 34 1 0 1.281010 6.268624 3.235137 35 1 0 -0.185319 9.941266 1.667083 36 1 0 2.660966 8.883476 6.635186 37 1 0 1.585626 4.618594 9.986065 38 1 0 1.211420 5.378267 12.027263 39 1 0 0.551817 6.243777 14.221567 40 1 0 0.581619 10.239931 12.665837 41 1 0 1.242841 9.360575 10.447624 42 1 0 4.763426 8.531818 5.012635 43 1 0 5.075300 6.832092 5.440655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.047215 0.000000 3 F 5.659342 5.431870 0.000000 4 O 2.787682 4.926842 4.225684 0.000000 5 H 2.760682 4.448073 4.556858 0.964561 0.000000 6 N 6.854541 5.149047 5.403030 4.153471 4.679245 7 N 6.506589 5.189752 3.424512 4.004587 4.627383 8 N 5.341909 5.296631 3.598283 2.868164 3.626225 9 N 2.595714 7.614633 4.745858 4.191340 4.214089 10 N 9.328333 14.554927 11.564738 11.689500 11.572368 11 C 7.256550 5.074438 4.620422 4.568738 5.105756 12 C 5.614808 5.259225 4.833564 3.010015 3.677965 13 C 4.289986 5.763464 2.963247 2.344325 3.189057 14 C 3.325090 4.902439 2.839298 1.409658 1.948159 15 C 4.512549 3.610743 2.359825 2.456462 2.515585 16 C 5.013766 2.341886 3.626484 2.774625 2.483607 17 C 6.301023 1.342844 4.090558 4.157398 3.813999 18 C 7.037135 2.367988 3.630247 5.046518 4.814036 19 C 6.680914 3.600317 2.371265 4.850251 4.806521 20 C 5.529390 4.075037 1.364651 3.751648 3.867892 21 C 2.809333 5.807475 2.868469 2.389997 2.671749 22 C 1.769695 6.640984 4.181845 2.858387 2.949017 23 C 1.690052 8.364485 6.601937 4.428355 4.330533 24 C 2.555302 8.505843 6.069615 4.887230 4.829494 25 C 3.984870 9.724819 7.068442 6.342534 6.261035 26 C 4.674190 10.799388 8.418855 7.288949 7.175978 27 C 6.048752 11.969267 9.429440 8.624457 8.503455 28 C 6.750450 12.172627 9.283163 9.111495 9.006347 29 C 6.299908 11.236371 8.081225 8.380441 8.302899 30 C 4.993987 9.985002 6.883292 7.000250 6.938599 31 C 8.173000 13.478355 10.524960 10.534155 10.421677 32 H 8.281907 5.310183 5.160960 5.578155 6.049693 33 H 5.085793 5.648864 5.461336 2.696952 3.362092 34 H 4.721143 2.551192 4.517277 2.425970 1.986818 35 H 8.016626 2.593563 4.534792 6.083765 5.787700 36 H 3.753036 6.102642 2.208996 3.368145 3.633177 37 H 2.421021 9.124258 7.665421 5.199531 5.056583 38 H 4.384009 10.835742 8.799811 7.132098 7.007864 39 H 6.734830 12.824373 10.452364 9.407460 9.271531 40 H 7.131417 11.590190 8.212780 9.008862 8.943963 41 H 4.942082 9.313950 5.943858 6.566399 6.536913 42 H 4.922907 6.214561 2.327437 3.293059 4.054656 43 H 3.968051 6.627511 3.891376 2.490086 3.436593 6 7 8 9 10 6 N 0.000000 7 N 2.259058 0.000000 8 N 2.184281 1.351394 0.000000 9 N 7.974419 6.879038 6.040328 0.000000 10 N 15.541797 14.286090 13.536721 7.584294 0.000000 11 C 1.357510 1.316787 2.076760 7.940126 15.440284 12 C 1.315764 2.205701 1.345666 6.810283 14.351688 13 C 3.584025 2.421747 1.437812 4.703511 12.133331 14 C 4.255163 3.338894 2.455308 3.765424 11.340037 15 C 4.238832 3.165464 2.849662 4.616954 12.004316 16 C 4.108194 3.689565 3.427785 5.548009 12.853064 17 C 4.707683 4.247417 4.376303 6.592666 13.642736 18 C 5.415633 4.435742 4.862239 6.832542 13.612980 19 C 5.459033 3.961832 4.427996 6.114276 12.849287 20 C 4.904379 3.285438 3.448837 5.019308 12.063576 21 C 5.695825 4.534769 3.753685 2.374247 9.904368 22 C 6.711128 5.799140 4.863012 1.335828 8.877640 23 C 8.500435 7.970002 6.862315 2.299885 7.750568 24 C 8.871258 7.989276 7.030802 1.340654 6.842227 25 C 10.288750 9.284822 8.388582 2.432668 5.374177 26 C 11.309813 10.463004 9.482720 3.708864 4.818763 27 C 12.620549 11.673685 10.743528 4.846349 3.499141 28 C 13.000286 11.836959 11.030983 5.046268 2.586864 29 C 12.128729 10.814378 10.111320 4.202630 3.503085 30 C 10.761159 9.499703 8.763774 2.821339 4.821474 31 C 14.401256 13.182316 12.410043 6.442506 1.158718 32 H 2.145581 2.092183 3.114969 8.855551 16.307116 33 H 2.144345 3.227579 2.127810 6.642722 14.104942 34 H 3.952386 4.091137 3.570742 5.754520 13.085389 35 H 6.226163 5.333014 5.869399 7.741116 14.257550 36 H 6.175032 4.658856 4.145576 2.549081 9.697424 37 H 9.241417 8.880267 7.717137 3.332180 7.687864 38 H 11.177338 10.536513 9.463408 4.063949 5.616822 39 H 13.433198 12.585797 11.605103 5.807129 3.477492 40 H 12.606005 11.144348 10.552069 4.838510 3.483958 41 H 10.139813 8.737311 8.109679 2.454472 5.639452 42 H 4.200672 2.486263 2.045090 4.782474 11.975737 43 H 4.004790 3.236583 2.078591 4.666572 11.941979 11 12 13 14 15 11 C 0.000000 12 C 2.084437 0.000000 13 C 3.453467 2.515639 0.000000 14 C 4.237725 3.203301 1.543477 0.000000 15 C 3.952157 3.586315 2.540896 1.563297 0.000000 16 C 4.043191 3.696033 3.549630 2.561537 1.394291 17 C 4.429581 4.636978 4.679309 3.828358 2.392036 18 C 4.796920 5.408645 5.066556 4.355362 2.792459 19 C 4.665253 5.283158 4.387390 3.831263 2.395129 20 C 4.234388 4.445842 3.129584 2.573405 1.390431 21 C 5.580305 4.613976 2.510586 1.468524 2.417333 22 C 6.775532 5.533683 3.598684 2.560042 3.594719 23 C 8.821790 7.250450 5.670170 4.725814 5.816283 24 C 8.984307 7.651592 5.716978 4.780739 5.730663 25 C 10.335761 9.075546 7.033605 6.144004 6.998174 26 C 11.465522 10.062611 8.149821 7.277711 8.207147 27 C 12.719178 11.380232 9.382350 8.532076 9.396707 28 C 12.955132 11.800453 9.640576 8.811602 9.543920 29 C 11.972256 10.977199 8.722388 7.906700 8.531826 30 C 10.635148 9.606952 7.384524 6.537286 7.205948 31 C 14.322460 13.207098 11.011211 10.203709 10.894791 32 H 1.077018 3.123504 4.436190 5.183914 4.688830 33 H 3.141129 1.076057 2.845640 3.322474 4.000132 34 H 4.243373 3.474789 3.778440 2.786214 2.171969 35 H 5.570903 6.356618 6.137605 5.433727 3.870479 36 H 5.826135 5.203383 2.912030 2.183831 2.662874 37 H 9.667261 7.985403 6.581302 5.669855 6.774182 38 H 11.459790 9.910500 8.188063 7.323573 8.346722 39 H 13.599627 12.175466 10.260500 9.418779 10.327983 40 H 12.341201 11.502244 9.172471 8.397349 8.899921 41 H 9.906443 9.041957 6.746749 5.922043 6.466740 42 H 3.735410 3.332568 1.083584 2.172291 2.846590 43 H 4.123334 2.791412 1.088527 2.146697 3.470712 16 17 18 19 20 16 C 0.000000 17 C 1.383217 0.000000 18 C 2.426819 1.395005 0.000000 19 C 2.766458 2.370251 1.372861 0.000000 20 C 2.396520 2.732306 2.382478 1.360228 0.000000 21 C 3.540175 4.676339 4.974465 4.246738 2.979642 22 C 4.472482 5.646716 6.064588 5.451382 4.267679 23 C 6.403285 7.595963 8.191585 7.743790 6.631639 24 C 6.511705 7.599853 7.964665 7.351896 6.274556 25 C 7.810357 8.809216 9.052504 8.381433 7.380343 26 C 8.930986 9.965748 10.301865 9.698632 8.690055 27 C 10.150490 11.122297 11.366743 10.721603 9.768465 28 C 10.383727 11.254342 11.328010 10.592791 9.719231 29 C 9.443207 10.249892 10.209462 9.405234 8.572135 30 C 8.122270 8.986607 9.015260 8.227529 7.326577 31 C 11.740568 12.562999 12.574749 11.821489 10.999747 32 H 4.681333 4.777194 4.971350 4.923627 4.757697 33 H 4.033242 5.127073 6.056973 5.986680 5.063039 34 H 1.079101 2.123215 3.389754 3.843800 3.391025 35 H 3.388375 2.139210 1.084526 2.167361 3.379733 36 H 3.944283 4.863321 4.851977 3.891947 2.678764 37 H 7.254620 8.451217 9.125320 8.749274 7.655091 38 H 8.975671 10.078631 10.552829 10.035161 8.985256 39 H 11.031267 12.026972 12.331302 11.727438 10.763827 40 H 9.856139 10.565036 10.384198 9.518841 8.775197 41 H 7.454316 8.250886 8.166821 7.307631 6.443742 42 H 4.061336 5.011804 5.103530 4.177753 2.932276 43 H 4.392451 5.618053 6.104441 5.448474 4.159938 21 22 23 24 25 21 C 0.000000 22 C 1.382826 0.000000 23 C 3.793036 2.425034 0.000000 24 C 3.527406 2.222022 1.393115 0.000000 25 C 4.798575 3.597958 2.544308 1.468283 0.000000 26 C 6.015042 4.722031 3.012384 2.501616 1.397126 27 C 7.207962 5.974591 4.393093 3.767489 2.414540 28 C 7.398565 6.315926 5.202678 4.255386 2.787317 29 C 6.453388 5.531618 4.953050 3.747518 2.414461 30 C 5.091458 4.150598 3.779916 2.472142 1.397675 31 C 8.775956 7.728012 6.605693 5.683514 4.215462 32 H 6.484191 7.728417 9.833361 9.944572 11.271559 33 H 4.653199 5.332320 6.744769 7.321319 8.770743 34 H 3.867007 4.577251 6.213300 6.551024 7.915361 35 H 5.998910 7.045085 9.116413 8.856009 9.880030 36 H 1.080505 2.085884 4.455175 3.865676 4.915635 37 H 4.835817 3.483720 1.076972 2.223989 2.929047 38 H 6.196761 4.835501 2.706501 2.735155 2.157721 39 H 8.141762 6.862365 5.047390 4.641311 3.394984 40 H 6.931033 6.170199 5.894853 4.613006 3.395210 41 H 4.456866 3.756222 4.048090 2.657633 2.139977 42 H 2.695353 3.896861 6.108445 5.917587 7.108335 43 H 2.832606 3.576378 5.317496 5.502844 6.823002 26 27 28 29 30 26 C 0.000000 27 C 1.382035 0.000000 28 C 2.404001 1.397495 0.000000 29 C 2.783004 2.421319 1.397700 0.000000 30 C 2.410499 2.783389 2.404165 1.381727 0.000000 31 C 3.708796 2.445702 1.428146 2.448107 3.710288 32 H 12.435381 13.669021 13.850524 12.821036 11.501504 33 H 9.645804 10.994508 11.532416 10.818026 9.445475 34 H 8.921884 10.197379 10.571085 9.743367 8.401931 35 H 11.125234 12.142548 12.049067 10.913956 9.776233 36 H 6.239671 7.306165 7.292231 6.200658 4.906400 37 H 2.878592 4.208542 5.252179 5.286936 4.299237 38 H 1.080668 2.125146 3.377189 3.863581 3.396197 39 H 2.141969 1.080049 2.149792 3.398608 3.863415 40 H 3.863159 3.398522 2.149807 1.080178 2.141855 41 H 3.384334 3.863093 3.387746 2.141900 1.079801 42 H 8.305815 9.452747 9.564157 8.548783 7.265891 43 H 7.825862 9.078106 9.441939 8.634230 7.309179 31 32 33 34 35 31 C 0.000000 32 H 15.201165 0.000000 33 H 12.951883 4.152184 0.000000 34 H 11.955249 4.964254 3.560727 0.000000 35 H 13.251095 5.579642 7.024144 4.254083 0.000000 36 H 8.606782 6.629522 5.416629 4.505782 5.822569 37 H 6.582870 10.696237 7.375469 6.956322 10.033571 38 H 4.568866 12.464626 9.388439 8.837368 11.406366 39 H 2.663615 14.570583 11.724460 11.010631 13.108390 40 H 2.667043 13.135318 11.430808 10.256634 11.029505 41 H 4.586999 10.725043 8.990054 7.847394 8.914862 42 H 10.885325 4.574227 3.829846 4.517607 6.137535 43 H 10.816963 5.148439 2.784121 4.424753 7.181986 36 37 38 39 40 36 H 0.000000 37 H 5.529373 0.000000 38 H 6.592584 2.209892 0.000000 39 H 8.304800 4.652898 2.449317 0.000000 40 H 6.521687 6.307823 4.943704 4.288407 0.000000 41 H 4.095532 4.776706 4.284276 4.943136 2.476075 42 H 2.678932 7.081437 8.471520 10.381581 8.886881 43 H 3.385866 6.143139 7.773454 9.895071 9.165685 41 42 43 41 H 0.000000 42 H 6.528435 0.000000 43 H 6.793431 1.780319 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3366378 0.0584630 0.0557307 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.4822367605 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.4469907809 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-47478.chk" B after Tr= 0.000037 -0.000021 0.000012 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1769. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 1198 771. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 12. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2811 1300. Error on total polarization charges = 0.00602 SCF Done: E(RPW6B95D3) = -1756.79213802 A.U. after 6 cycles NFock= 6 Conv=0.96D-09 -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 -0.000000576 -0.000000086 -0.000000155 2 9 -0.000000985 0.000001123 0.000000387 3 9 0.000000469 -0.000000126 0.000000039 4 8 -0.000000837 -0.000000075 -0.000000222 5 1 -0.000000915 0.000000223 -0.000000075 6 7 -0.000001336 -0.000000476 -0.000000542 7 7 -0.000000525 -0.000000536 -0.000000398 8 7 -0.000000699 -0.000000570 -0.000000452 9 7 0.000000344 -0.000000057 0.000000065 10 7 0.000002029 0.000000123 0.000000487 11 6 -0.000000924 -0.000000486 -0.000000451 12 6 -0.000001181 -0.000000532 -0.000000535 13 6 -0.000000381 -0.000000597 -0.000000397 14 6 -0.000000386 -0.000000143 -0.000000170 15 6 -0.000000303 0.000000183 0.000000053 16 6 -0.000000694 0.000000526 0.000000122 17 6 -0.000000626 0.000000838 0.000000303 18 6 -0.000000187 0.000000818 0.000000402 19 6 0.000000156 0.000000515 0.000000289 20 6 0.000000098 0.000000194 0.000000118 21 6 0.000000006 -0.000000131 -0.000000067 22 6 -0.000000038 -0.000000081 -0.000000036 23 6 -0.000000252 -0.000000033 -0.000000076 24 6 0.000000243 -0.000000031 0.000000019 25 6 0.000000616 -0.000000005 0.000000134 26 6 0.000000525 -0.000000005 0.000000086 27 6 0.000000890 -0.000000024 0.000000187 28 6 0.000001354 0.000000056 0.000000301 29 6 0.000001453 0.000000106 0.000000312 30 6 0.000001087 0.000000030 0.000000239 31 6 0.000001694 0.000000138 0.000000512 32 1 -0.000000913 -0.000000447 -0.000000432 33 1 -0.000001395 -0.000000546 -0.000000585 34 1 -0.000001037 0.000000528 0.000000061 35 1 -0.000000130 0.000001099 0.000000558 36 1 0.000000363 -0.000000130 0.000000005 37 1 -0.000000423 -0.000000017 -0.000000111 38 1 0.000000159 -0.000000039 0.000000014 39 1 0.000000802 0.000000014 0.000000192 40 1 0.000001805 0.000000123 0.000000453 41 1 0.000001155 0.000000052 0.000000278 42 1 -0.000000018 -0.000000690 -0.000000372 43 1 -0.000000487 -0.000000826 -0.000000539 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002029 RMS 0.000000593 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 0.000000009 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= -2.23D-11 DEPred=-1.35D-11 R= 1.65D+00 Trust test= 1.65D+00 RLast= 8.54D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 ITU= 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 ITU= -1 -1 -1 0 0 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00099 0.00359 0.00561 0.00670 0.01088 Eigenvalues --- 0.01190 0.01450 0.01522 0.01618 0.01842 Eigenvalues --- 0.01852 0.01887 0.01984 0.02093 0.02122 Eigenvalues --- 0.02123 0.02156 0.02182 0.02188 0.02217 Eigenvalues --- 0.02229 0.02234 0.02254 0.02260 0.02309 Eigenvalues --- 0.02316 0.02375 0.02429 0.02509 0.02523 Eigenvalues --- 0.02590 0.03437 0.04350 0.05336 0.05446 Eigenvalues --- 0.05610 0.06222 0.06335 0.07153 0.07482 Eigenvalues --- 0.08078 0.08126 0.09302 0.12793 0.13347 Eigenvalues --- 0.15366 0.15738 0.15837 0.15916 0.15987 Eigenvalues --- 0.16002 0.16007 0.16010 0.16041 0.16128 Eigenvalues --- 0.16260 0.16650 0.19920 0.21622 0.22053 Eigenvalues --- 0.22849 0.23069 0.23369 0.23419 0.23653 Eigenvalues --- 0.23946 0.24336 0.24791 0.24906 0.24937 Eigenvalues --- 0.25208 0.25845 0.25875 0.26308 0.26688 Eigenvalues --- 0.27603 0.31363 0.32969 0.34350 0.34672 Eigenvalues --- 0.34933 0.35399 0.35498 0.35796 0.35860 Eigenvalues --- 0.35884 0.35952 0.35998 0.36090 0.36286 Eigenvalues --- 0.36454 0.36567 0.36988 0.38300 0.39892 Eigenvalues --- 0.40538 0.41221 0.41761 0.42314 0.43013 Eigenvalues --- 0.43770 0.44643 0.45063 0.46112 0.46265 Eigenvalues --- 0.46763 0.47256 0.47466 0.47789 0.49442 Eigenvalues --- 0.49940 0.51672 0.52336 0.52805 0.53533 Eigenvalues --- 0.53597 0.54438 0.54730 0.56359 0.57064 Eigenvalues --- 0.60977 0.67517 1.28701 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 115 114 113 112 111 110 109 108 107 106 RFO step: Lambda=-5.19699240D-14. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.94574762D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000580 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34424 0.00000 0.00000 0.00000 0.00000 3.34424 R2 3.19374 -0.00000 0.00000 -0.00000 -0.00000 3.19374 R3 2.53761 -0.00000 0.00000 -0.00000 -0.00000 2.53761 R4 2.57882 0.00000 0.00000 0.00000 0.00000 2.57882 R5 1.82276 0.00000 0.00000 0.00000 0.00000 1.82276 R6 2.66387 -0.00000 0.00000 0.00000 0.00000 2.66387 R7 2.56532 -0.00000 0.00000 -0.00000 -0.00000 2.56532 R8 2.48643 0.00000 0.00000 0.00000 0.00000 2.48643 R9 2.55376 0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48837 0.00000 0.00000 -0.00000 -0.00000 2.48837 R11 2.54294 0.00000 0.00000 0.00000 0.00000 2.54294 R12 2.71707 -0.00000 0.00000 -0.00000 -0.00000 2.71707 R13 2.52435 -0.00000 0.00000 0.00000 0.00000 2.52435 R14 2.53347 -0.00000 0.00000 -0.00000 -0.00000 2.53347 R15 2.18966 -0.00000 0.00000 -0.00000 -0.00000 2.18966 R16 2.03527 0.00000 0.00000 -0.00000 -0.00000 2.03527 R17 2.03345 0.00000 0.00000 0.00000 0.00000 2.03345 R18 2.91675 -0.00000 0.00000 0.00000 0.00000 2.91675 R19 2.04768 0.00000 0.00000 0.00000 0.00000 2.04768 R20 2.05702 0.00000 0.00000 0.00000 0.00000 2.05702 R21 2.95420 -0.00000 0.00000 -0.00000 -0.00000 2.95420 R22 2.77511 0.00000 0.00000 0.00000 0.00000 2.77511 R23 2.63483 0.00000 0.00000 -0.00000 -0.00000 2.63483 R24 2.62753 0.00000 0.00000 0.00000 0.00000 2.62753 R25 2.61390 -0.00000 0.00000 0.00000 0.00000 2.61390 R26 2.03921 0.00000 0.00000 0.00000 0.00000 2.03921 R27 2.63618 -0.00000 0.00000 -0.00000 -0.00000 2.63618 R28 2.59433 -0.00000 0.00000 0.00000 0.00000 2.59433 R29 2.04946 -0.00000 0.00000 -0.00000 -0.00000 2.04946 R30 2.57046 0.00000 0.00000 0.00000 0.00000 2.57046 R31 2.61316 0.00000 0.00000 -0.00000 -0.00000 2.61316 R32 2.04186 0.00000 0.00000 0.00000 0.00000 2.04186 R33 2.63261 -0.00000 0.00000 -0.00000 -0.00000 2.63261 R34 2.03518 -0.00000 0.00000 -0.00000 -0.00000 2.03518 R35 2.77465 -0.00000 0.00000 -0.00000 -0.00000 2.77465 R36 2.64018 -0.00000 0.00000 -0.00000 -0.00000 2.64018 R37 2.64122 -0.00000 0.00000 -0.00000 -0.00000 2.64122 R38 2.61167 0.00000 0.00000 0.00000 0.00000 2.61167 R39 2.04217 -0.00000 0.00000 0.00000 0.00000 2.04217 R40 2.64088 0.00000 0.00000 0.00000 0.00000 2.64088 R41 2.04100 0.00000 0.00000 0.00000 0.00000 2.04100 R42 2.64127 0.00000 0.00000 0.00000 0.00000 2.64127 R43 2.69881 0.00000 0.00000 0.00000 0.00000 2.69881 R44 2.61109 0.00000 0.00000 0.00000 0.00000 2.61109 R45 2.04124 0.00000 0.00000 0.00000 0.00000 2.04124 R46 2.04053 -0.00000 0.00000 0.00000 0.00000 2.04053 A1 1.55286 -0.00000 0.00000 -0.00000 -0.00000 1.55286 A2 1.89948 0.00000 0.00000 -0.00000 -0.00000 1.89948 A3 1.78828 -0.00000 0.00000 0.00000 0.00000 1.78828 A4 1.78391 -0.00000 0.00000 0.00000 0.00000 1.78391 A5 1.91521 0.00000 0.00000 -0.00000 -0.00000 1.91521 A6 2.10281 0.00000 0.00000 -0.00000 -0.00000 2.10281 A7 2.25650 -0.00000 0.00000 0.00000 0.00000 2.25650 A8 1.95894 -0.00000 0.00000 -0.00000 -0.00000 1.95894 A9 2.01197 0.00000 0.00000 0.00000 0.00000 2.01197 A10 2.15007 -0.00000 0.00000 -0.00000 -0.00000 2.15007 A11 2.12112 -0.00000 0.00000 -0.00000 -0.00000 2.12112 A12 1.92524 -0.00000 0.00000 -0.00000 -0.00000 1.92524 A13 2.21875 0.00000 0.00000 -0.00000 -0.00000 2.21875 A14 2.13919 0.00000 0.00000 0.00000 0.00000 2.13919 A15 1.93450 -0.00000 0.00000 -0.00000 -0.00000 1.93450 A16 1.87756 0.00000 0.00000 0.00000 0.00000 1.87756 A17 1.91910 0.00000 0.00000 0.00000 0.00000 1.91910 A18 1.92570 0.00000 0.00000 -0.00000 -0.00000 1.92570 A19 1.88581 -0.00000 0.00000 0.00000 0.00000 1.88581 A20 1.92151 -0.00000 0.00000 0.00000 0.00000 1.92151 A21 1.83263 -0.00000 0.00000 0.00000 0.00000 1.83263 A22 1.94308 0.00000 0.00000 0.00000 0.00000 1.94308 A23 1.95931 0.00000 0.00000 -0.00000 -0.00000 1.95931 A24 1.91532 -0.00000 0.00000 -0.00000 -0.00000 1.91532 A25 1.97051 0.00000 0.00000 -0.00000 -0.00000 1.97051 A26 1.84494 0.00000 0.00000 0.00000 0.00000 1.84494 A27 2.09276 0.00000 0.00000 0.00000 0.00000 2.09276 A28 2.11351 -0.00000 0.00000 0.00000 0.00000 2.11351 A29 2.07288 -0.00000 0.00000 -0.00000 -0.00000 2.07288 A30 2.07531 0.00000 0.00000 0.00000 0.00000 2.07531 A31 2.13493 -0.00000 0.00000 -0.00000 -0.00000 2.13493 A32 2.07045 0.00000 0.00000 0.00000 0.00000 2.07045 A33 2.06678 -0.00000 0.00000 -0.00000 -0.00000 2.06678 A34 2.08972 -0.00000 0.00000 -0.00000 -0.00000 2.08972 A35 2.12474 0.00000 0.00000 0.00000 0.00000 2.12474 A36 2.05626 0.00000 0.00000 0.00000 0.00000 2.05626 A37 2.07205 0.00000 0.00000 0.00000 0.00000 2.07205 A38 2.15264 -0.00000 0.00000 -0.00000 -0.00000 2.15264 A39 2.11738 -0.00000 0.00000 -0.00000 -0.00000 2.11738 A40 2.05698 0.00000 0.00000 -0.00000 -0.00000 2.05698 A41 2.11133 -0.00000 0.00000 -0.00000 -0.00000 2.11133 A42 2.11337 -0.00000 0.00000 0.00000 0.00000 2.11337 A43 2.22921 0.00000 0.00000 0.00000 0.00000 2.22921 A44 2.04357 -0.00000 0.00000 0.00000 0.00000 2.04357 A45 2.01020 -0.00000 0.00000 -0.00000 -0.00000 2.01020 A46 1.96628 0.00000 0.00000 0.00000 0.00000 1.96628 A47 2.19193 -0.00000 0.00000 0.00000 0.00000 2.19193 A48 2.12377 0.00000 0.00000 -0.00000 -0.00000 2.12377 A49 1.94758 0.00000 0.00000 -0.00000 -0.00000 1.94758 A50 2.10236 -0.00000 0.00000 0.00000 0.00000 2.10236 A51 2.23321 -0.00000 0.00000 -0.00000 -0.00000 2.23321 A52 1.99908 0.00000 0.00000 0.00000 0.00000 1.99908 A53 2.09328 -0.00000 0.00000 0.00000 0.00000 2.09328 A54 2.19076 -0.00000 0.00000 -0.00000 -0.00000 2.19076 A55 2.12246 -0.00000 0.00000 -0.00000 -0.00000 2.12246 A56 2.08037 -0.00000 0.00000 0.00000 0.00000 2.08037 A57 2.08036 0.00000 0.00000 0.00000 0.00000 2.08036 A58 2.10554 0.00000 0.00000 -0.00000 -0.00000 2.10554 A59 2.10442 -0.00000 0.00000 -0.00000 -0.00000 2.10442 A60 2.07321 -0.00000 0.00000 0.00000 0.00000 2.07321 A61 2.08986 -0.00000 0.00000 -0.00000 -0.00000 2.08986 A62 2.10170 0.00000 0.00000 0.00000 0.00000 2.10170 A63 2.09162 -0.00000 0.00000 -0.00000 -0.00000 2.09162 A64 2.09527 -0.00000 0.00000 0.00000 0.00000 2.09527 A65 2.09238 0.00000 0.00000 0.00000 0.00000 2.09238 A66 2.09554 0.00000 0.00000 -0.00000 -0.00000 2.09554 A67 2.09022 -0.00000 0.00000 -0.00000 -0.00000 2.09022 A68 2.09117 -0.00000 0.00000 -0.00000 -0.00000 2.09117 A69 2.10179 0.00000 0.00000 0.00000 0.00000 2.10179 A70 2.10512 0.00000 0.00000 -0.00000 -0.00000 2.10512 A71 2.07568 -0.00000 0.00000 0.00000 0.00000 2.07568 A72 2.10239 -0.00000 0.00000 -0.00000 -0.00000 2.10239 A73 3.14039 -0.00000 0.00000 -0.00000 -0.00000 3.14039 A74 3.14133 0.00000 0.00000 -0.00000 -0.00000 3.14133 D1 -0.00331 -0.00000 0.00000 -0.00000 -0.00000 -0.00331 D2 3.08612 -0.00000 0.00000 -0.00000 -0.00000 3.08612 D3 -0.00231 0.00000 0.00000 -0.00000 -0.00000 -0.00231 D4 3.13036 0.00000 0.00000 -0.00000 -0.00000 3.13036 D5 -2.86312 0.00000 0.00000 0.00000 0.00000 -2.86312 D6 -0.79163 -0.00000 0.00000 0.00000 0.00000 -0.79163 D7 1.27285 0.00000 0.00000 0.00000 0.00000 1.27285 D8 0.00408 0.00000 0.00000 0.00000 0.00000 0.00408 D9 3.13865 -0.00000 0.00000 -0.00000 -0.00000 3.13865 D10 -0.01312 -0.00000 0.00000 -0.00000 -0.00000 -0.01312 D11 3.13016 -0.00000 0.00000 0.00000 0.00000 3.13016 D12 -0.01427 -0.00000 0.00000 -0.00000 -0.00000 -0.01427 D13 -3.02741 0.00000 0.00000 -0.00000 -0.00000 -3.02741 D14 0.00631 0.00000 0.00000 -0.00000 -0.00000 0.00631 D15 -3.12838 0.00000 0.00000 0.00000 0.00000 -3.12838 D16 0.01816 0.00000 0.00000 0.00000 0.00000 0.01816 D17 -3.12503 0.00000 0.00000 -0.00000 -0.00000 -3.12503 D18 3.01664 0.00000 0.00000 0.00000 0.00000 3.01664 D19 -0.12655 0.00000 0.00000 0.00000 0.00000 -0.12655 D20 1.74106 0.00000 0.00000 0.00000 0.00000 1.74106 D21 -0.36561 0.00000 0.00000 0.00000 0.00000 -0.36561 D22 -2.45820 -0.00000 0.00000 0.00000 0.00000 -2.45820 D23 -1.24411 0.00000 0.00000 0.00000 0.00000 -1.24411 D24 2.93240 0.00000 0.00000 0.00000 0.00000 2.93240 D25 0.83981 -0.00000 0.00000 0.00000 0.00000 0.83981 D26 0.00822 0.00000 0.00000 0.00000 0.00000 0.00822 D27 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D45 0.08882 0.00000 0.00000 0.00000 0.00000 0.08882 D46 -3.02962 0.00000 0.00000 0.00000 0.00000 -3.02962 D47 -1.97871 0.00000 0.00000 0.00000 0.00000 -1.97871 D48 1.18604 0.00000 0.00000 0.00000 0.00000 1.18604 D49 2.21045 0.00000 0.00000 0.00000 0.00000 2.21045 D50 -0.90800 0.00000 0.00000 0.00000 0.00000 -0.90800 D51 -3.07612 0.00000 0.00000 -0.00000 -0.00000 -3.07612 D52 -0.01163 0.00000 0.00000 0.00000 0.00000 -0.01163 D53 -0.02989 0.00000 0.00000 -0.00000 -0.00000 -0.02989 D54 3.03459 0.00000 0.00000 0.00000 0.00000 3.03459 D55 0.05172 -0.00000 0.00000 -0.00000 -0.00000 0.05172 D56 3.13505 -0.00000 0.00000 -0.00000 -0.00000 3.13505 D57 -2.99332 -0.00000 0.00000 -0.00000 -0.00000 -2.99332 D58 0.09000 -0.00000 0.00000 -0.00000 -0.00000 0.09000 D59 3.13999 -0.00000 0.00000 0.00000 0.00000 3.13999 D60 -0.06866 0.00000 0.00000 0.00000 0.00000 -0.06866 D61 0.07263 -0.00000 0.00000 -0.00000 -0.00000 0.07263 D62 -3.13603 -0.00000 0.00000 0.00000 0.00000 -3.13603 D63 -3.10264 0.00000 0.00000 -0.00000 -0.00000 -3.10264 D64 0.10828 -0.00000 0.00000 -0.00000 -0.00000 0.10828 D65 0.10687 0.00000 0.00000 -0.00000 -0.00000 0.10687 D66 -2.96539 -0.00000 0.00000 -0.00000 -0.00000 -2.96539 D67 -0.04617 0.00000 0.00000 0.00000 0.00000 -0.04617 D68 3.02264 0.00000 0.00000 0.00000 0.00000 3.02264 D69 3.03001 0.00000 0.00000 0.00000 0.00000 3.03001 D70 -0.05150 0.00000 0.00000 0.00000 0.00000 -0.05150 D71 0.09394 0.00000 0.00000 -0.00000 -0.00000 0.09394 D72 -3.10423 0.00000 0.00000 -0.00000 -0.00000 -3.10423 D73 -3.07043 0.00000 0.00000 -0.00000 -0.00000 -3.07043 D74 0.01459 0.00000 0.00000 -0.00000 -0.00000 0.01459 D75 0.00762 -0.00000 0.00000 0.00000 0.00000 0.00762 D76 3.13738 0.00000 0.00000 -0.00000 -0.00000 3.13737 D77 -3.12421 0.00000 0.00000 0.00000 0.00000 -3.12421 D78 0.00554 0.00000 0.00000 0.00000 0.00000 0.00554 D79 -3.06106 0.00000 0.00000 0.00001 0.00001 -3.06105 D80 0.08038 0.00000 0.00000 0.00001 0.00001 0.08039 D81 0.09296 0.00000 0.00000 0.00001 0.00001 0.09297 D82 -3.04878 0.00000 0.00000 0.00001 0.00001 -3.04877 D83 -3.13844 -0.00000 0.00000 0.00000 0.00000 -3.13844 D84 0.01037 0.00000 0.00000 0.00000 0.00000 0.01037 D85 0.00330 -0.00000 0.00000 0.00000 0.00000 0.00330 D86 -3.13107 0.00000 0.00000 0.00000 0.00000 -3.13107 D87 3.13867 -0.00000 0.00000 -0.00000 -0.00000 3.13867 D88 -0.00176 0.00000 0.00000 -0.00000 -0.00000 -0.00176 D89 -0.00307 -0.00000 0.00000 -0.00000 -0.00000 -0.00307 D90 3.13969 0.00000 0.00000 -0.00000 -0.00000 3.13969 D91 -0.00119 0.00000 0.00000 -0.00000 -0.00000 -0.00119 D92 -3.14033 0.00000 0.00000 0.00000 0.00000 -3.14033 D93 3.13331 -0.00000 0.00000 -0.00000 -0.00000 3.13331 D94 -0.00583 -0.00000 0.00000 -0.00000 -0.00000 -0.00583 D95 -0.00119 -0.00000 0.00000 -0.00000 -0.00000 -0.00119 D96 3.14154 -0.00000 0.00000 0.00000 0.00000 3.14154 D97 3.13796 -0.00000 0.00000 -0.00000 -0.00000 3.13796 D98 -0.00250 -0.00000 0.00000 -0.00000 -0.00000 -0.00250 D99 0.00142 -0.00000 0.00000 0.00000 0.00000 0.00142 D100 -3.14100 -0.00000 0.00000 0.00000 0.00000 -3.14100 D101 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D102 -0.00054 -0.00000 0.00000 -0.00000 -0.00000 -0.00054 D103 0.00073 0.00000 0.00000 0.00000 0.00000 0.00073 D104 3.14114 0.00000 0.00000 0.00000 0.00000 3.14114 D105 -3.14003 0.00000 0.00000 0.00000 0.00000 -3.14003 D106 0.00038 -0.00000 0.00000 0.00000 0.00000 0.00038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000035 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-2.263930D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230417 5.330083 7.763596 2 9 0 -0.203580 7.355438 1.467815 3 9 0 3.054939 10.102380 4.835542 4 8 0 2.795740 5.892481 5.092400 5 1 0 1.848580 5.713663 5.056488 6 7 0 4.825373 6.250008 1.486283 7 7 0 4.794781 8.246442 2.543003 8 7 0 4.713262 7.233238 3.433530 9 7 0 1.924306 7.702738 8.770838 10 7 0 -0.168175 9.200035 15.905342 11 6 0 4.864257 7.603935 1.395708 12 6 0 4.719667 6.055149 2.783237 13 6 0 4.478086 7.503265 4.826039 14 6 0 2.992692 7.285280 5.184377 15 6 0 2.086296 8.055941 4.170265 16 6 0 1.291248 7.347097 3.270549 17 6 0 0.557316 8.048039 2.330701 18 6 0 0.529605 9.442649 2.312421 19 6 0 1.357723 10.111259 3.179560 20 6 0 2.141004 9.441474 4.067298 21 6 0 2.641612 7.810411 6.510102 22 6 0 2.259316 7.094468 7.629692 23 6 0 1.765545 5.490817 9.380487 24 6 0 1.654979 6.829082 9.751420 25 6 0 1.266452 7.316553 11.080808 26 6 0 1.070476 6.442318 12.152847 27 6 0 0.701253 6.922707 13.394991 28 6 0 0.523252 8.296111 13.582259 29 6 0 0.719697 9.179045 12.516707 30 6 0 1.088491 8.688657 11.278692 31 6 0 0.141666 8.795877 14.864534 32 1 0 4.952242 8.129951 0.460009 33 1 0 4.647779 5.110991 3.294408 34 1 0 1.281009 6.268626 3.235135 35 1 0 -0.185315 9.941271 1.667081 36 1 0 2.660966 8.883476 6.635187 37 1 0 1.585621 4.618594 9.986064 38 1 0 1.211439 5.378269 12.027268 39 1 0 0.551836 6.243778 14.221572 40 1 0 0.581601 10.239929 12.665833 41 1 0 1.242824 9.360573 10.447620 42 1 0 4.763426 8.531816 5.012635 43 1 0 5.075298 6.832090 5.440656 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.047216 0.000000 3 F 5.659342 5.431870 0.000000 4 O 2.787682 4.926842 4.225684 0.000000 5 H 2.760682 4.448073 4.556858 0.964561 0.000000 6 N 6.854540 5.149047 5.403031 4.153470 4.679245 7 N 6.506589 5.189752 3.424513 4.004587 4.627383 8 N 5.341909 5.296631 3.598283 2.868164 3.626224 9 N 2.595714 7.614634 4.745858 4.191340 4.214089 10 N 9.328333 14.554929 11.564738 11.689500 11.572369 11 C 7.256549 5.074438 4.620423 4.568738 5.105756 12 C 5.614807 5.259224 4.833564 3.010015 3.677965 13 C 4.289985 5.763463 2.963247 2.344325 3.189057 14 C 3.325090 4.902439 2.839298 1.409658 1.948159 15 C 4.512550 3.610743 2.359825 2.456462 2.515585 16 C 5.013766 2.341886 3.626484 2.774625 2.483607 17 C 6.301024 1.342844 4.090558 4.157398 3.813999 18 C 7.037136 2.367988 3.630247 5.046518 4.814036 19 C 6.680915 3.600317 2.371265 4.850251 4.806521 20 C 5.529390 4.075037 1.364651 3.751648 3.867892 21 C 2.809333 5.807475 2.868469 2.389997 2.671749 22 C 1.769695 6.640985 4.181845 2.858387 2.949018 23 C 1.690052 8.364486 6.601937 4.428355 4.330533 24 C 2.555302 8.505844 6.069615 4.887230 4.829495 25 C 3.984870 9.724821 7.068442 6.342534 6.261035 26 C 4.674190 10.799394 8.418854 7.288949 7.175980 27 C 6.048752 11.969273 9.429440 8.624457 8.503456 28 C 6.750450 12.172629 9.283163 9.111495 9.006348 29 C 6.299908 11.236369 8.081225 8.380441 8.302898 30 C 4.993987 9.985000 6.883293 7.000250 6.938598 31 C 8.173000 13.478358 10.524961 10.534155 10.421677 32 H 8.281906 5.310183 5.160961 5.578155 6.049693 33 H 5.085793 5.648864 5.461336 2.696952 3.362091 34 H 4.721144 2.551192 4.517277 2.425970 1.986818 35 H 8.016627 2.593563 4.534792 6.083765 5.787700 36 H 3.753036 6.102642 2.208996 3.368145 3.633177 37 H 2.421021 9.124260 7.665421 5.199531 5.056584 38 H 4.384009 10.835752 8.799809 7.132098 7.007867 39 H 6.734830 12.824381 10.452364 9.407460 9.271533 40 H 7.131417 11.590185 8.212782 9.008862 8.943961 41 H 4.942082 9.313943 5.943859 6.566399 6.536910 42 H 4.922907 6.214560 2.327437 3.293059 4.054656 43 H 3.968050 6.627511 3.891376 2.490086 3.436593 6 7 8 9 10 6 N 0.000000 7 N 2.259058 0.000000 8 N 2.184281 1.351394 0.000000 9 N 7.974419 6.879038 6.040327 0.000000 10 N 15.541797 14.286090 13.536721 7.584295 0.000000 11 C 1.357510 1.316787 2.076760 7.940126 15.440284 12 C 1.315764 2.205701 1.345666 6.810283 14.351688 13 C 3.584025 2.421747 1.437812 4.703511 12.133331 14 C 4.255163 3.338894 2.455308 3.765424 11.340037 15 C 4.238832 3.165464 2.849662 4.616954 12.004317 16 C 4.108193 3.689564 3.427785 5.548010 12.853065 17 C 4.707682 4.247417 4.376302 6.592667 13.642738 18 C 5.415634 4.435742 4.862239 6.832543 13.612982 19 C 5.459033 3.961833 4.427996 6.114277 12.849289 20 C 4.904379 3.285439 3.448837 5.019308 12.063577 21 C 5.695825 4.534769 3.753685 2.374247 9.904368 22 C 6.711128 5.799140 4.863012 1.335828 8.877641 23 C 8.500434 7.970001 6.862314 2.299885 7.750568 24 C 8.871258 7.989276 7.030801 1.340654 6.842227 25 C 10.288749 9.284822 8.388582 2.432668 5.374177 26 C 11.309811 10.463002 9.482717 3.708864 4.818763 27 C 12.620548 11.673683 10.743526 4.846349 3.499141 28 C 13.000286 11.836959 11.030983 5.046268 2.586864 29 C 12.128730 10.814380 10.111321 4.202630 3.503085 30 C 10.761160 9.499705 8.763776 2.821339 4.821474 31 C 14.401256 13.182317 12.410043 6.442507 1.158718 32 H 2.145581 2.092183 3.114969 8.855551 16.307117 33 H 2.144345 3.227579 2.127810 6.642721 14.104941 34 H 3.952385 4.091136 3.570742 5.754521 13.085390 35 H 6.226163 5.333014 5.869399 7.741117 14.257552 36 H 6.175032 4.658856 4.145577 2.549081 9.697424 37 H 9.241417 8.880267 7.717137 3.332180 7.687864 38 H 11.177335 10.536509 9.463403 4.063948 5.616822 39 H 13.433196 12.585794 11.605100 5.807129 3.477492 40 H 12.606007 11.144351 10.552072 4.838510 3.483958 41 H 10.139815 8.737314 8.109683 2.454472 5.639452 42 H 4.200672 2.486263 2.045090 4.782474 11.975737 43 H 4.004790 3.236583 2.078591 4.666572 11.941978 11 12 13 14 15 11 C 0.000000 12 C 2.084437 0.000000 13 C 3.453467 2.515639 0.000000 14 C 4.237725 3.203301 1.543477 0.000000 15 C 3.952157 3.586315 2.540896 1.563297 0.000000 16 C 4.043190 3.696033 3.549630 2.561537 1.394291 17 C 4.429581 4.636978 4.679309 3.828358 2.392036 18 C 4.796920 5.408645 5.066556 4.355362 2.792459 19 C 4.665253 5.283159 4.387390 3.831263 2.395129 20 C 4.234389 4.445842 3.129584 2.573405 1.390431 21 C 5.580305 4.613976 2.510586 1.468524 2.417333 22 C 6.775532 5.533682 3.598684 2.560042 3.594719 23 C 8.821790 7.250449 5.670169 4.725814 5.816284 24 C 8.984307 7.651592 5.716977 4.780739 5.730664 25 C 10.335761 9.075546 7.033605 6.144004 6.998175 26 C 11.465521 10.062608 8.149818 7.277710 8.207149 27 C 12.719177 11.380230 9.382347 8.532076 9.396709 28 C 12.955132 11.800453 9.640576 8.811602 9.543921 29 C 11.972258 10.977200 8.722390 7.906700 8.531826 30 C 10.635149 9.606953 7.384526 6.537287 7.205948 31 C 14.322460 13.207097 11.011211 10.203709 10.894792 32 H 1.077018 3.123504 4.436190 5.183914 4.688830 33 H 3.141129 1.076057 2.845640 3.322474 4.000132 34 H 4.243372 3.474788 3.778440 2.786214 2.171969 35 H 5.570903 6.356618 6.137605 5.433727 3.870479 36 H 5.826135 5.203383 2.912030 2.183832 2.662874 37 H 9.667260 7.985402 6.581302 5.669855 6.774183 38 H 11.459787 9.910496 8.188057 7.323571 8.346724 39 H 13.599625 12.175464 10.260496 9.418779 10.327986 40 H 12.341204 11.502246 9.172474 8.397350 8.899921 41 H 9.906446 9.041960 6.746754 5.922044 6.466738 42 H 3.735410 3.332568 1.083584 2.172291 2.846590 43 H 4.123334 2.791412 1.088527 2.146697 3.470712 16 17 18 19 20 16 C 0.000000 17 C 1.383217 0.000000 18 C 2.426819 1.395005 0.000000 19 C 2.766458 2.370251 1.372861 0.000000 20 C 2.396520 2.732306 2.382478 1.360228 0.000000 21 C 3.540176 4.676339 4.974465 4.246738 2.979643 22 C 4.472483 5.646717 6.064588 5.451383 4.267680 23 C 6.403286 7.595965 8.191586 7.743791 6.631639 24 C 6.511706 7.599854 7.964666 7.351897 6.274556 25 C 7.810358 8.809218 9.052505 8.381434 7.380343 26 C 8.930990 9.965752 10.301870 9.698635 8.690056 27 C 10.150493 11.122302 11.366747 10.721606 9.768466 28 C 10.383728 11.254344 11.328012 10.592793 9.719232 29 C 9.443206 10.249890 10.209460 9.405233 8.572135 30 C 8.122268 8.986605 9.015258 8.227528 7.326577 31 C 11.740570 12.563001 12.574751 11.821491 10.999748 32 H 4.681333 4.777194 4.971351 4.923628 4.757698 33 H 4.033242 5.127073 6.056973 5.986680 5.063039 34 H 1.079101 2.123215 3.389754 3.843800 3.391025 35 H 3.388375 2.139210 1.084526 2.167361 3.379733 36 H 3.944283 4.863321 4.851977 3.891947 2.678764 37 H 7.254621 8.451218 9.125321 8.749274 7.655091 38 H 8.975677 10.078639 10.552836 10.035165 8.985258 39 H 11.031271 12.026978 12.331308 11.727442 10.763829 40 H 9.856136 10.565033 10.384195 9.518839 8.775196 41 H 7.454313 8.250881 8.166816 7.307628 6.443740 42 H 4.061335 5.011804 5.103530 4.177753 2.932276 43 H 4.392451 5.618053 6.104441 5.448474 4.159938 21 22 23 24 25 21 C 0.000000 22 C 1.382826 0.000000 23 C 3.793036 2.425034 0.000000 24 C 3.527406 2.222022 1.393115 0.000000 25 C 4.798575 3.597958 2.544307 1.468283 0.000000 26 C 6.015041 4.722030 3.012384 2.501616 1.397126 27 C 7.207962 5.974590 4.393093 3.767489 2.414540 28 C 7.398565 6.315926 5.202678 4.255386 2.787317 29 C 6.453388 5.531618 4.953049 3.747518 2.414461 30 C 5.091459 4.150598 3.779916 2.472142 1.397675 31 C 8.775957 7.728012 6.605693 5.683514 4.215462 32 H 6.484191 7.728417 9.833361 9.944572 11.271559 33 H 4.653199 5.332319 6.744769 7.321318 8.770742 34 H 3.867008 4.577252 6.213301 6.551025 7.915362 35 H 5.998911 7.045086 9.116415 8.856011 9.880032 36 H 1.080505 2.085884 4.455175 3.865676 4.915635 37 H 4.835817 3.483720 1.076972 2.223988 2.929047 38 H 6.196760 4.835500 2.706501 2.735155 2.157721 39 H 8.141762 6.862364 5.047390 4.641311 3.394984 40 H 6.931034 6.170200 5.894853 4.613006 3.395210 41 H 4.456867 3.756222 4.048089 2.657633 2.139977 42 H 2.695353 3.896861 6.108445 5.917586 7.108335 43 H 2.832605 3.576378 5.317495 5.502843 6.823001 26 27 28 29 30 26 C 0.000000 27 C 1.382035 0.000000 28 C 2.404001 1.397495 0.000000 29 C 2.783004 2.421319 1.397700 0.000000 30 C 2.410499 2.783389 2.404165 1.381727 0.000000 31 C 3.708796 2.445702 1.428146 2.448107 3.710288 32 H 12.435380 13.669020 13.850524 12.821037 11.501505 33 H 9.645801 10.994506 11.532415 10.818026 9.445476 34 H 8.921888 10.197382 10.571086 9.743366 8.401929 35 H 11.125240 12.142553 12.049070 10.913955 9.776231 36 H 6.239670 7.306165 7.292231 6.200659 4.906401 37 H 2.878592 4.208542 5.252178 5.286935 4.299236 38 H 1.080668 2.125146 3.377189 3.863582 3.396197 39 H 2.141969 1.080049 2.149792 3.398608 3.863415 40 H 3.863159 3.398522 2.149807 1.080178 2.141855 41 H 3.384334 3.863093 3.387746 2.141900 1.079801 42 H 8.305812 9.452744 9.564157 8.548786 7.265894 43 H 7.825857 9.078102 9.441938 8.634232 7.309182 31 32 33 34 35 31 C 0.000000 32 H 15.201166 0.000000 33 H 12.951883 4.152184 0.000000 34 H 11.955251 4.964253 3.560726 0.000000 35 H 13.251098 5.579642 7.024144 4.254083 0.000000 36 H 8.606783 6.629522 5.416629 4.505782 5.822570 37 H 6.582869 10.696237 7.375468 6.956324 10.033573 38 H 4.568866 12.464623 9.388435 8.837374 11.406374 39 H 2.663615 14.570582 11.724457 11.010636 13.108397 40 H 2.667043 13.135321 11.430810 10.256631 11.029501 41 H 4.586999 10.725045 8.990057 7.847390 8.914856 42 H 10.885325 4.574227 3.829846 4.517606 6.137535 43 H 10.816962 5.148439 2.784122 4.424753 7.181986 36 37 38 39 40 36 H 0.000000 37 H 5.529373 0.000000 38 H 6.592583 2.209893 0.000000 39 H 8.304799 4.652898 2.449317 0.000000 40 H 6.521688 6.307822 4.943704 4.288407 0.000000 41 H 4.095534 4.776705 4.284276 4.943136 2.476075 42 H 2.678932 7.081437 8.471514 10.381577 8.886886 43 H 3.385866 6.143138 7.773446 9.895065 9.165690 41 42 43 41 H 0.000000 42 H 6.528441 0.000000 43 H 6.793437 1.780319 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3366378 0.0584630 0.0557306 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.4822054178 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.4469594385 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-47478.chk" B after Tr= -0.000009 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= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 217. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 1217 919. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 217. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2897 844. Error on total polarization charges = 0.00602 SCF Done: E(RPW6B95D3) = -1756.79213802 A.U. after 2 cycles NFock= 2 Conv=0.68D-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 -0.000000538 -0.000000122 -0.000000267 2 9 -0.000000959 0.000001161 0.000000430 3 9 0.000000435 -0.000000172 -0.000000012 4 8 -0.000000796 -0.000000063 -0.000000229 5 1 -0.000000952 0.000000221 -0.000000062 6 7 -0.000001343 -0.000000467 -0.000000544 7 7 -0.000000536 -0.000000542 -0.000000416 8 7 -0.000000692 -0.000000560 -0.000000461 9 7 0.000000327 0.000000107 0.000000088 10 7 0.000002017 0.000000139 0.000000523 11 6 -0.000000920 -0.000000471 -0.000000441 12 6 -0.000001174 -0.000000535 -0.000000536 13 6 -0.000000397 -0.000000605 -0.000000418 14 6 -0.000000326 -0.000000178 -0.000000295 15 6 -0.000000375 0.000000324 -0.000000007 16 6 -0.000000727 0.000000517 0.000000100 17 6 -0.000000579 0.000000938 0.000000309 18 6 -0.000000038 0.000001090 0.000000567 19 6 0.000000134 -0.000000210 0.000000276 20 6 -0.000000027 0.000000493 -0.000000001 21 6 0.000000051 -0.000000074 -0.000000182 22 6 -0.000000065 -0.000000177 -0.000000010 23 6 -0.000000270 -0.000000055 0.000000009 24 6 0.000000220 -0.000000120 0.000000124 25 6 0.000000612 0.000000009 0.000000132 26 6 0.000000509 -0.000000003 0.000000115 27 6 0.000000874 -0.000000017 0.000000193 28 6 0.000001351 0.000000062 0.000000311 29 6 0.000001460 0.000000111 0.000000334 30 6 0.000001092 0.000000044 0.000000255 31 6 0.000001710 0.000000116 0.000000460 32 1 -0.000000916 -0.000000456 -0.000000420 33 1 -0.000001392 -0.000000553 -0.000000580 34 1 -0.000001032 0.000000520 0.000000065 35 1 -0.000000098 0.000001044 0.000000603 36 1 0.000000359 -0.000000057 0.000000024 37 1 -0.000000435 -0.000000079 -0.000000073 38 1 0.000000149 -0.000000072 0.000000003 39 1 0.000000786 0.000000008 0.000000193 40 1 0.000001819 0.000000128 0.000000457 41 1 0.000001175 0.000000072 0.000000258 42 1 -0.000000020 -0.000000676 -0.000000362 43 1 -0.000000473 -0.000000844 -0.000000515 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002017 RMS 0.000000599 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000445 RMS 0.000000059 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 Trust test= 0.00D+00 RLast= 1.92D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00087 0.00402 0.00562 0.00677 0.01097 Eigenvalues --- 0.01197 0.01450 0.01521 0.01620 0.01841 Eigenvalues --- 0.01848 0.01887 0.01983 0.02093 0.02122 Eigenvalues --- 0.02124 0.02145 0.02182 0.02188 0.02216 Eigenvalues --- 0.02229 0.02235 0.02254 0.02259 0.02303 Eigenvalues --- 0.02312 0.02376 0.02431 0.02508 0.02524 Eigenvalues --- 0.02587 0.03440 0.04342 0.05267 0.05445 Eigenvalues --- 0.05613 0.06211 0.06339 0.07101 0.07499 Eigenvalues --- 0.08079 0.08126 0.09305 0.12798 0.13355 Eigenvalues --- 0.15384 0.15748 0.15838 0.15918 0.15987 Eigenvalues --- 0.16002 0.16007 0.16010 0.16043 0.16125 Eigenvalues --- 0.16281 0.16647 0.19945 0.21682 0.22053 Eigenvalues --- 0.22853 0.23073 0.23361 0.23414 0.23655 Eigenvalues --- 0.23946 0.24346 0.24790 0.24911 0.24937 Eigenvalues --- 0.25207 0.25849 0.25877 0.26308 0.26687 Eigenvalues --- 0.27607 0.31339 0.32982 0.34360 0.34705 Eigenvalues --- 0.34931 0.35409 0.35499 0.35799 0.35861 Eigenvalues --- 0.35884 0.35952 0.35998 0.36094 0.36288 Eigenvalues --- 0.36454 0.36566 0.36966 0.38342 0.39898 Eigenvalues --- 0.40589 0.41204 0.41764 0.42310 0.43012 Eigenvalues --- 0.43846 0.44625 0.45056 0.46120 0.46285 Eigenvalues --- 0.46766 0.47256 0.47466 0.47761 0.49414 Eigenvalues --- 0.49952 0.51787 0.52339 0.52860 0.53499 Eigenvalues --- 0.53619 0.54444 0.54717 0.56420 0.57072 Eigenvalues --- 0.60980 0.67522 1.28707 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 116 115 114 113 112 111 110 109 108 107 RFO step: Lambda=-2.73364531D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.67473981D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004264 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34424 0.00000 0.00000 0.00000 0.00000 3.34424 R2 3.19374 0.00000 0.00000 0.00000 0.00000 3.19374 R3 2.53761 -0.00000 0.00000 -0.00000 -0.00000 2.53761 R4 2.57882 -0.00000 0.00000 -0.00000 -0.00000 2.57882 R5 1.82276 0.00000 0.00000 0.00000 0.00000 1.82276 R6 2.66387 -0.00000 0.00000 0.00000 0.00000 2.66387 R7 2.56532 -0.00000 0.00000 0.00000 0.00000 2.56532 R8 2.48643 0.00000 0.00000 0.00000 0.00000 2.48643 R9 2.55376 0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48837 -0.00000 0.00000 -0.00000 -0.00000 2.48837 R11 2.54294 0.00000 0.00000 -0.00000 -0.00000 2.54294 R12 2.71707 0.00000 0.00000 0.00000 0.00000 2.71707 R13 2.52435 0.00000 0.00000 -0.00000 -0.00000 2.52435 R14 2.53347 0.00000 0.00000 0.00000 0.00000 2.53347 R15 2.18966 0.00000 0.00000 0.00000 0.00000 2.18966 R16 2.03527 -0.00000 0.00000 0.00000 0.00000 2.03527 R17 2.03345 0.00000 0.00000 0.00000 0.00000 2.03345 R18 2.91675 -0.00000 0.00000 0.00000 0.00000 2.91675 R19 2.04768 0.00000 0.00000 0.00000 0.00000 2.04768 R20 2.05702 0.00000 0.00000 0.00000 0.00000 2.05702 R21 2.95420 0.00000 0.00000 -0.00000 -0.00000 2.95420 R22 2.77511 0.00000 0.00000 0.00000 0.00000 2.77511 R23 2.63483 -0.00000 0.00000 0.00000 0.00000 2.63483 R24 2.62753 -0.00000 0.00000 -0.00000 -0.00000 2.62753 R25 2.61390 -0.00000 0.00000 -0.00000 -0.00000 2.61390 R26 2.03921 0.00000 0.00000 0.00000 0.00000 2.03921 R27 2.63618 -0.00000 0.00000 -0.00000 -0.00000 2.63618 R28 2.59433 -0.00000 0.00000 -0.00000 -0.00000 2.59433 R29 2.04946 -0.00000 0.00000 -0.00000 -0.00000 2.04946 R30 2.57046 -0.00000 0.00000 -0.00000 -0.00000 2.57046 R31 2.61316 0.00000 0.00000 0.00000 0.00000 2.61316 R32 2.04186 0.00000 0.00000 0.00000 0.00000 2.04186 R33 2.63261 0.00000 0.00000 0.00000 0.00000 2.63261 R34 2.03518 0.00000 0.00000 0.00000 0.00000 2.03518 R35 2.77465 0.00000 0.00000 0.00000 0.00000 2.77465 R36 2.64018 0.00000 0.00000 0.00000 0.00000 2.64018 R37 2.64122 0.00000 0.00000 0.00000 0.00000 2.64122 R38 2.61167 0.00000 0.00000 0.00000 0.00000 2.61167 R39 2.04217 0.00000 0.00000 -0.00000 -0.00000 2.04217 R40 2.64088 0.00000 0.00000 0.00000 0.00000 2.64088 R41 2.04100 0.00000 0.00000 0.00000 0.00000 2.04100 R42 2.64127 0.00000 0.00000 -0.00000 -0.00000 2.64127 R43 2.69881 0.00000 0.00000 0.00000 0.00000 2.69881 R44 2.61109 0.00000 0.00000 0.00000 0.00000 2.61109 R45 2.04124 0.00000 0.00000 0.00000 0.00000 2.04124 R46 2.04053 0.00000 0.00000 0.00000 0.00000 2.04053 A1 1.55286 0.00000 0.00000 0.00000 0.00000 1.55286 A2 1.89948 -0.00000 0.00000 -0.00000 -0.00000 1.89948 A3 1.78828 0.00000 0.00000 0.00000 0.00000 1.78828 A4 1.78391 -0.00000 0.00000 0.00000 0.00000 1.78391 A5 1.91521 0.00000 0.00000 0.00000 0.00000 1.91521 A6 2.10281 -0.00000 0.00000 -0.00000 -0.00000 2.10281 A7 2.25650 0.00000 0.00000 0.00000 0.00000 2.25650 A8 1.95894 0.00000 0.00000 0.00000 0.00000 1.95894 A9 2.01197 0.00000 0.00000 -0.00000 -0.00000 2.01197 A10 2.15007 -0.00000 0.00000 -0.00000 -0.00000 2.15007 A11 2.12112 -0.00000 0.00000 0.00000 0.00000 2.12112 A12 1.92524 -0.00000 0.00000 -0.00000 -0.00000 1.92524 A13 2.21875 0.00000 0.00000 0.00000 0.00000 2.21875 A14 2.13919 0.00000 0.00000 -0.00000 -0.00000 2.13919 A15 1.93450 0.00000 0.00000 0.00000 0.00000 1.93450 A16 1.87756 0.00000 0.00000 -0.00000 -0.00000 1.87756 A17 1.91910 0.00000 0.00000 0.00000 0.00000 1.91910 A18 1.92570 -0.00000 0.00000 -0.00000 -0.00000 1.92570 A19 1.88581 0.00000 0.00000 0.00000 0.00000 1.88581 A20 1.92151 0.00000 0.00000 -0.00000 -0.00000 1.92151 A21 1.83263 0.00000 0.00000 -0.00000 -0.00000 1.83263 A22 1.94308 -0.00000 0.00000 -0.00000 -0.00000 1.94308 A23 1.95931 -0.00000 0.00000 -0.00000 -0.00000 1.95931 A24 1.91532 0.00000 0.00000 0.00000 0.00000 1.91532 A25 1.97051 -0.00000 0.00000 0.00000 0.00000 1.97051 A26 1.84494 -0.00000 0.00000 0.00000 0.00000 1.84495 A27 2.09276 -0.00000 0.00000 -0.00000 -0.00000 2.09276 A28 2.11351 0.00000 0.00000 -0.00000 -0.00000 2.11351 A29 2.07288 -0.00000 0.00000 0.00000 0.00000 2.07288 A30 2.07531 -0.00000 0.00000 0.00000 0.00000 2.07531 A31 2.13493 0.00000 0.00000 -0.00000 -0.00000 2.13493 A32 2.07045 0.00000 0.00000 0.00000 0.00000 2.07045 A33 2.06678 0.00000 0.00000 0.00000 0.00000 2.06678 A34 2.08972 0.00000 0.00000 -0.00000 -0.00000 2.08972 A35 2.12474 -0.00000 0.00000 -0.00000 -0.00000 2.12474 A36 2.05626 -0.00000 0.00000 -0.00000 -0.00000 2.05626 A37 2.07205 0.00000 0.00000 0.00000 0.00000 2.07205 A38 2.15264 0.00000 0.00000 0.00000 0.00000 2.15264 A39 2.11738 0.00000 0.00000 0.00000 0.00000 2.11738 A40 2.05698 0.00000 0.00000 0.00000 0.00000 2.05699 A41 2.11133 0.00000 0.00000 0.00000 0.00000 2.11133 A42 2.11337 -0.00000 0.00000 -0.00000 -0.00000 2.11337 A43 2.22921 0.00000 0.00000 0.00000 0.00000 2.22921 A44 2.04357 0.00000 0.00000 0.00000 0.00000 2.04357 A45 2.01020 -0.00000 0.00000 -0.00000 -0.00000 2.01020 A46 1.96628 -0.00000 0.00000 -0.00000 -0.00000 1.96628 A47 2.19193 0.00000 0.00000 -0.00000 -0.00000 2.19193 A48 2.12377 0.00000 0.00000 0.00000 0.00000 2.12377 A49 1.94758 -0.00000 0.00000 0.00000 0.00000 1.94758 A50 2.10236 0.00000 0.00000 -0.00000 -0.00000 2.10236 A51 2.23321 0.00000 0.00000 0.00000 0.00000 2.23321 A52 1.99908 0.00000 0.00000 -0.00000 -0.00000 1.99908 A53 2.09328 -0.00000 0.00000 -0.00000 -0.00000 2.09328 A54 2.19076 0.00000 0.00000 0.00000 0.00000 2.19076 A55 2.12246 0.00000 0.00000 0.00000 0.00000 2.12246 A56 2.08037 -0.00000 0.00000 -0.00000 -0.00000 2.08037 A57 2.08036 -0.00000 0.00000 -0.00000 -0.00000 2.08035 A58 2.10554 0.00000 0.00000 0.00000 0.00000 2.10554 A59 2.10442 -0.00000 0.00000 0.00000 0.00000 2.10442 A60 2.07321 -0.00000 0.00000 -0.00000 -0.00000 2.07321 A61 2.08986 -0.00000 0.00000 0.00000 0.00000 2.08986 A62 2.10170 0.00000 0.00000 -0.00000 -0.00000 2.10170 A63 2.09162 -0.00000 0.00000 -0.00000 -0.00000 2.09162 A64 2.09527 -0.00000 0.00000 -0.00000 -0.00000 2.09527 A65 2.09238 0.00000 0.00000 0.00000 0.00000 2.09238 A66 2.09554 -0.00000 0.00000 0.00000 0.00000 2.09554 A67 2.09022 -0.00000 0.00000 0.00000 0.00000 2.09022 A68 2.09117 -0.00000 0.00000 -0.00000 -0.00000 2.09117 A69 2.10179 0.00000 0.00000 -0.00000 -0.00000 2.10179 A70 2.10512 0.00000 0.00000 0.00000 0.00000 2.10512 A71 2.07568 -0.00000 0.00000 -0.00000 -0.00000 2.07568 A72 2.10239 -0.00000 0.00000 -0.00000 -0.00000 2.10239 A73 3.14039 0.00000 0.00000 0.00000 0.00000 3.14039 A74 3.14133 -0.00000 0.00000 0.00000 0.00000 3.14133 D1 -0.00331 0.00000 0.00000 0.00000 0.00000 -0.00331 D2 3.08612 0.00000 0.00000 0.00000 0.00000 3.08612 D3 -0.00231 -0.00000 0.00000 0.00000 0.00000 -0.00231 D4 3.13036 -0.00000 0.00000 0.00001 0.00001 3.13037 D5 -2.86312 -0.00000 0.00000 -0.00001 -0.00001 -2.86312 D6 -0.79163 0.00000 0.00000 -0.00001 -0.00001 -0.79164 D7 1.27285 -0.00000 0.00000 -0.00001 -0.00001 1.27285 D8 0.00408 -0.00000 0.00000 -0.00000 -0.00000 0.00408 D9 3.13865 0.00000 0.00000 -0.00000 -0.00000 3.13865 D10 -0.01312 0.00000 0.00000 0.00000 0.00000 -0.01312 D11 3.13016 0.00000 0.00000 -0.00000 -0.00000 3.13016 D12 -0.01427 0.00000 0.00000 0.00000 0.00000 -0.01427 D13 -3.02741 0.00000 0.00000 0.00000 0.00000 -3.02741 D14 0.00631 0.00000 0.00000 0.00000 0.00000 0.00631 D15 -3.12838 -0.00000 0.00000 -0.00000 -0.00000 -3.12838 D16 0.01816 -0.00000 0.00000 -0.00000 -0.00000 0.01816 D17 -3.12503 -0.00000 0.00000 0.00000 0.00000 -3.12503 D18 3.01664 -0.00000 0.00000 -0.00000 -0.00000 3.01664 D19 -0.12655 -0.00000 0.00000 0.00000 0.00000 -0.12655 D20 1.74106 -0.00000 0.00000 -0.00000 -0.00000 1.74106 D21 -0.36561 -0.00000 0.00000 -0.00000 -0.00000 -0.36561 D22 -2.45820 -0.00000 0.00000 -0.00000 -0.00000 -2.45820 D23 -1.24411 -0.00000 0.00000 -0.00000 -0.00000 -1.24411 D24 2.93240 0.00000 0.00000 -0.00000 -0.00000 2.93240 D25 0.83981 -0.00000 0.00000 -0.00000 -0.00000 0.83981 D26 0.00822 -0.00000 0.00000 -0.00000 -0.00000 0.00822 D27 -3.08352 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0.00000 0.08882 D46 -3.02962 -0.00000 0.00000 0.00000 0.00000 -3.02962 D47 -1.97871 -0.00000 0.00000 0.00000 0.00000 -1.97870 D48 1.18604 -0.00000 0.00000 0.00000 0.00000 1.18604 D49 2.21045 -0.00000 0.00000 0.00000 0.00000 2.21045 D50 -0.90800 -0.00000 0.00000 0.00000 0.00000 -0.90800 D51 -3.07612 -0.00000 0.00000 -0.00000 -0.00000 -3.07612 D52 -0.01163 -0.00000 0.00000 0.00000 0.00000 -0.01163 D53 -0.02989 -0.00000 0.00000 -0.00000 -0.00000 -0.02989 D54 3.03459 0.00000 0.00000 0.00000 0.00000 3.03459 D55 0.05172 0.00000 0.00000 0.00000 0.00000 0.05172 D56 3.13505 -0.00000 0.00000 0.00000 0.00000 3.13505 D57 -2.99332 0.00000 0.00000 0.00000 0.00000 -2.99332 D58 0.09000 -0.00000 0.00000 0.00000 0.00000 0.09000 D59 3.13999 0.00000 0.00000 -0.00000 -0.00000 3.13999 D60 -0.06866 -0.00000 0.00000 -0.00000 -0.00000 -0.06866 D61 0.07263 0.00000 0.00000 -0.00000 -0.00000 0.07263 D62 -3.13603 -0.00000 0.00000 -0.00000 -0.00000 -3.13603 D63 -3.10264 -0.00000 0.00000 0.00000 0.00000 -3.10264 D64 0.10828 -0.00000 0.00000 0.00000 0.00000 0.10829 D65 0.10687 0.00000 0.00000 0.00000 0.00000 0.10687 D66 -2.96539 0.00000 0.00000 0.00000 0.00000 -2.96539 D67 -0.04617 -0.00000 0.00000 -0.00000 -0.00000 -0.04617 D68 3.02264 -0.00000 0.00000 -0.00000 -0.00000 3.02264 D69 3.03001 -0.00000 0.00000 -0.00000 -0.00000 3.03001 D70 -0.05150 0.00000 0.00000 0.00000 0.00000 -0.05150 D71 0.09394 -0.00000 0.00000 -0.00000 -0.00000 0.09394 D72 -3.10423 0.00000 0.00000 0.00000 0.00000 -3.10423 D73 -3.07043 -0.00000 0.00000 -0.00000 -0.00000 -3.07043 D74 0.01459 -0.00000 0.00000 0.00000 0.00000 0.01459 D75 0.00762 0.00000 0.00000 -0.00000 -0.00000 0.00762 D76 3.13737 0.00000 0.00000 0.00000 0.00000 3.13738 D77 -3.12421 0.00000 0.00000 -0.00001 -0.00001 -3.12422 D78 0.00554 -0.00000 0.00000 -0.00001 -0.00001 0.00553 D79 -3.06105 -0.00000 0.00000 -0.00007 -0.00007 -3.06112 D80 0.08039 -0.00000 0.00000 -0.00007 -0.00007 0.08032 D81 0.09297 -0.00000 0.00000 -0.00007 -0.00007 0.09290 D82 -3.04877 -0.00000 0.00000 -0.00007 -0.00007 -3.04885 D83 -3.13844 0.00000 0.00000 -0.00000 -0.00000 -3.13844 D84 0.01037 -0.00000 0.00000 -0.00001 -0.00001 0.01037 D85 0.00330 0.00000 0.00000 -0.00000 -0.00000 0.00330 D86 -3.13107 -0.00000 0.00000 -0.00001 -0.00001 -3.13107 D87 3.13867 0.00000 0.00000 0.00000 0.00000 3.13867 D88 -0.00176 -0.00000 0.00000 0.00000 0.00000 -0.00176 D89 -0.00307 0.00000 0.00000 0.00000 0.00000 -0.00307 D90 3.13969 -0.00000 0.00000 0.00000 0.00000 3.13969 D91 -0.00119 -0.00000 0.00000 0.00000 0.00000 -0.00119 D92 -3.14033 -0.00000 0.00000 -0.00000 -0.00000 -3.14033 D93 3.13331 0.00000 0.00000 0.00001 0.00001 3.13331 D94 -0.00583 0.00000 0.00000 0.00000 0.00000 -0.00582 D95 -0.00119 0.00000 0.00000 0.00000 0.00000 -0.00119 D96 3.14154 0.00000 0.00000 -0.00000 -0.00000 3.14154 D97 3.13796 0.00000 0.00000 0.00000 0.00000 3.13796 D98 -0.00250 0.00000 0.00000 0.00000 0.00000 -0.00250 D99 0.00142 0.00000 0.00000 -0.00000 -0.00000 0.00142 D100 -3.14100 0.00000 0.00000 -0.00000 -0.00000 -3.14100 D101 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D102 -0.00054 0.00000 0.00000 0.00000 0.00000 -0.00054 D103 0.00073 -0.00000 0.00000 -0.00000 -0.00000 0.00073 D104 3.14114 0.00000 0.00000 -0.00000 -0.00000 3.14114 D105 -3.14003 -0.00000 0.00000 -0.00000 -0.00000 -3.14003 D106 0.00038 0.00000 0.00000 -0.00000 -0.00000 0.00038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000260 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-1.178192D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230440 5.330084 7.763601 2 9 0 -0.203581 7.355404 1.467818 3 9 0 3.054914 10.102383 4.835535 4 8 0 2.795755 5.892483 5.092403 5 1 0 1.848596 5.713656 5.056497 6 7 0 4.825381 6.250024 1.486282 7 7 0 4.794772 8.246458 2.543001 8 7 0 4.713263 7.233255 3.433529 9 7 0 1.924307 7.702737 8.770839 10 7 0 -0.168177 9.200040 15.905340 11 6 0 4.864253 7.603951 1.395707 12 6 0 4.719678 6.055166 2.783237 13 6 0 4.478086 7.503281 4.826038 14 6 0 2.992694 7.285283 5.184378 15 6 0 2.086290 8.055934 4.170264 16 6 0 1.291248 7.347081 3.270550 17 6 0 0.557308 8.048014 2.330701 18 6 0 0.529584 9.442624 2.312418 19 6 0 1.357697 10.111241 3.179556 20 6 0 2.140985 9.441468 4.067294 21 6 0 2.641610 7.810413 6.510101 22 6 0 2.259323 7.094469 7.629694 23 6 0 1.765565 5.490816 9.380491 24 6 0 1.654985 6.829080 9.751422 25 6 0 1.266454 7.316552 11.080809 26 6 0 1.070403 6.442312 12.152830 27 6 0 0.701179 6.922702 13.394973 28 6 0 0.523252 8.296113 13.582259 29 6 0 0.719772 9.179052 12.516725 30 6 0 1.088567 8.688662 11.278710 31 6 0 0.141664 8.795881 14.864532 32 1 0 4.952232 8.129967 0.460007 33 1 0 4.647799 5.111007 3.294409 34 1 0 1.281019 6.268609 3.235139 35 1 0 -0.185341 9.941237 1.667079 36 1 0 2.660953 8.883479 6.635184 37 1 0 1.585656 4.618591 9.986070 38 1 0 1.211302 5.378255 12.027237 39 1 0 0.551701 6.243768 14.221539 40 1 0 0.581734 10.239942 12.665864 41 1 0 1.242956 9.360583 10.447653 42 1 0 4.763417 8.531835 5.012633 43 1 0 5.075304 6.832112 5.440655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.047217 0.000000 3 F 5.659344 5.431869 0.000000 4 O 2.787683 4.926842 4.225684 0.000000 5 H 2.760679 4.448076 4.556858 0.964561 0.000000 6 N 6.854541 5.149045 5.403029 4.153471 4.679249 7 N 6.506589 5.189752 3.424511 4.004587 4.627386 8 N 5.341909 5.296630 3.598283 2.868165 3.626227 9 N 2.595714 7.614635 4.745860 4.191340 4.214085 10 N 9.328335 14.554930 11.564736 11.689501 11.572366 11 C 7.256550 5.074437 4.620421 4.568738 5.105760 12 C 5.614808 5.259223 4.833563 3.010015 3.677968 13 C 4.289985 5.763463 2.963248 2.344325 3.189057 14 C 3.325091 4.902438 2.839298 1.409658 1.948159 15 C 4.512551 3.610743 2.359825 2.456462 2.515587 16 C 5.013767 2.341886 3.626484 2.774625 2.483610 17 C 6.301025 1.342844 4.090558 4.157397 3.814002 18 C 7.037136 2.367988 3.630247 5.046518 4.814038 19 C 6.680915 3.600316 2.371264 4.850250 4.806522 20 C 5.529391 4.075037 1.364650 3.751648 3.867893 21 C 2.809334 5.807475 2.868470 2.389997 2.671747 22 C 1.769695 6.640987 4.181847 2.858387 2.949015 23 C 1.690053 8.364486 6.601939 4.428355 4.330529 24 C 2.555302 8.505844 6.069618 4.887231 4.829491 25 C 3.984871 9.724820 7.068444 6.342535 6.261031 26 C 4.674192 10.799364 8.418861 7.288950 7.175965 27 C 6.048754 11.969246 9.429444 8.624458 8.503443 28 C 6.750452 12.172629 9.283162 9.111496 9.006345 29 C 6.299910 11.236397 8.081219 8.380442 8.302904 30 C 4.993988 9.985031 6.883287 7.000251 6.938606 31 C 8.173002 13.478358 10.524959 10.534156 10.421674 32 H 8.281907 5.310182 5.160958 5.578156 6.049697 33 H 5.085794 5.648862 5.461336 2.696953 3.362094 34 H 4.721144 2.551193 4.517277 2.425969 1.986822 35 H 8.016627 2.593563 4.534792 6.083764 5.787702 36 H 3.753036 6.102642 2.208998 3.368146 3.633175 37 H 2.421020 9.124261 7.665423 5.199531 5.056580 38 H 4.384011 10.835697 8.799822 7.132100 7.007842 39 H 6.734831 12.824336 10.452371 9.407461 9.271514 40 H 7.131418 11.590234 8.212770 9.008863 8.943975 41 H 4.942083 9.314003 5.943848 6.566400 6.536929 42 H 4.922907 6.214561 2.327438 3.293059 4.054657 43 H 3.968050 6.627510 3.891378 2.490086 3.436592 6 7 8 9 10 6 N 0.000000 7 N 2.259058 0.000000 8 N 2.184281 1.351394 0.000000 9 N 7.974420 6.879038 6.040328 0.000000 10 N 15.541796 14.286087 13.536719 7.584294 0.000000 11 C 1.357510 1.316787 2.076760 7.940127 15.440282 12 C 1.315764 2.205701 1.345665 6.810284 14.351688 13 C 3.584025 2.421747 1.437812 4.703511 12.133329 14 C 4.255163 3.338894 2.455308 3.765424 11.340036 15 C 4.238831 3.165463 2.849661 4.616955 12.004316 16 C 4.108192 3.689564 3.427784 5.548011 12.853065 17 C 4.707680 4.247416 4.376302 6.592668 13.642738 18 C 5.415631 4.435742 4.862239 6.832544 13.612980 19 C 5.459030 3.961831 4.427994 6.114277 12.849287 20 C 4.904377 3.285437 3.448837 5.019309 12.063575 21 C 5.695825 4.534769 3.753685 2.374248 9.904366 22 C 6.711129 5.799140 4.863012 1.335828 8.877640 23 C 8.500436 7.970002 6.862316 2.299885 7.750571 24 C 8.871260 7.989277 7.030803 1.340654 6.842228 25 C 10.288751 9.284822 8.388583 2.432668 5.374178 26 C 11.309822 10.463015 9.482733 3.708866 4.818763 27 C 12.620556 11.673694 10.743539 4.846350 3.499142 28 C 13.000286 11.836957 11.030982 5.046267 2.586864 29 C 12.128722 10.814366 10.111307 4.202627 3.503085 30 C 10.761152 9.499691 8.763761 2.821335 4.821474 31 C 14.401256 13.182314 12.410042 6.442506 1.158718 32 H 2.145581 2.092183 3.114969 8.855551 16.307114 33 H 2.144345 3.227579 2.127810 6.642722 14.104942 34 H 3.952385 4.091137 3.570742 5.754521 13.085390 35 H 6.226161 5.333014 5.869398 7.741117 14.257550 36 H 6.175033 4.658856 4.145577 2.549082 9.697421 37 H 9.241417 8.880266 7.717136 3.332181 7.687871 38 H 11.177355 10.536535 9.463433 4.063954 5.616822 39 H 13.433211 12.585812 11.605122 5.807131 3.477492 40 H 12.605992 11.144327 10.552048 4.838505 3.483959 41 H 10.139798 8.737287 8.109654 2.454465 5.639452 42 H 4.200672 2.486263 2.045090 4.782474 11.975733 43 H 4.004791 3.236583 2.078591 4.666572 11.941977 11 12 13 14 15 11 C 0.000000 12 C 2.084437 0.000000 13 C 3.453467 2.515639 0.000000 14 C 4.237725 3.203302 1.543477 0.000000 15 C 3.952156 3.586315 2.540896 1.563297 0.000000 16 C 4.043190 3.696032 3.549630 2.561537 1.394291 17 C 4.429580 4.636977 4.679309 3.828358 2.392036 18 C 4.796919 5.408644 5.066557 4.355362 2.792459 19 C 4.665250 5.283156 4.387390 3.831262 2.395128 20 C 4.234387 4.445841 3.129584 2.573405 1.390431 21 C 5.580305 4.613976 2.510586 1.468524 2.417334 22 C 6.775532 5.533683 3.598684 2.560042 3.594720 23 C 8.821791 7.250451 5.670170 4.725815 5.816285 24 C 8.984309 7.651594 5.716979 4.780740 5.730665 25 C 10.335762 9.075547 7.033606 6.144004 6.998175 26 C 11.465531 10.062622 8.149837 7.277715 8.207141 27 C 12.719185 11.380241 9.382363 8.532079 9.396702 28 C 12.955131 11.800454 9.640575 8.811602 9.543921 29 C 11.972247 10.977190 8.722373 7.906696 8.531833 30 C 10.635138 9.606943 7.384507 6.537283 7.205957 31 C 14.322458 13.207098 11.011209 10.203709 10.894791 32 H 1.077018 3.123505 4.436190 5.183914 4.688829 33 H 3.141129 1.076057 2.845640 3.322474 4.000131 34 H 4.243373 3.474788 3.778440 2.786213 2.171969 35 H 5.570902 6.356617 6.137605 5.433727 3.870479 36 H 5.826135 5.203384 2.912031 2.183832 2.662875 37 H 9.667260 7.985402 6.581301 5.669855 6.774184 38 H 11.459808 9.910522 8.188093 7.323581 8.346711 39 H 13.599639 12.175482 10.260522 9.418784 10.327974 40 H 12.341186 11.502228 9.172445 8.397343 8.899933 41 H 9.906426 9.041938 6.746717 5.922037 6.466756 42 H 3.735410 3.332568 1.083584 2.172291 2.846590 43 H 4.123334 2.791413 1.088527 2.146697 3.470712 16 17 18 19 20 16 C 0.000000 17 C 1.383217 0.000000 18 C 2.426819 1.395005 0.000000 19 C 2.766456 2.370249 1.372861 0.000000 20 C 2.396520 2.732307 2.382479 1.360227 0.000000 21 C 3.540176 4.676340 4.974466 4.246738 2.979643 22 C 4.472484 5.646718 6.064590 5.451383 4.267681 23 C 6.403286 7.595965 8.191586 7.743791 6.631640 24 C 6.511707 7.599854 7.964666 7.351897 6.274557 25 C 7.810358 8.809218 9.052505 8.381433 7.380343 26 C 8.930972 9.965729 10.301847 9.698620 8.690050 27 C 10.150478 11.122280 11.366726 10.721593 9.768460 28 C 10.383728 11.254344 11.328011 10.592791 9.719231 29 C 9.443222 10.249913 10.209481 9.405246 8.572140 30 C 8.122287 8.986631 9.015282 8.227543 7.326584 31 C 11.740570 12.563001 12.574750 11.821489 10.999746 32 H 4.681332 4.777193 4.971349 4.923625 4.757696 33 H 4.033241 5.127071 6.056971 5.986678 5.063038 34 H 1.079101 2.123216 3.389754 3.843799 3.391025 35 H 3.388375 2.139210 1.084526 2.167361 3.379733 36 H 3.944283 4.863321 4.851977 3.891947 2.678764 37 H 7.254622 8.451220 9.125323 8.749275 7.655093 38 H 8.975646 10.078597 10.552797 10.035141 8.985249 39 H 11.031246 12.026943 12.331274 11.727420 10.763819 40 H 9.856164 10.565071 10.384232 9.518862 8.775205 41 H 7.454349 8.250930 8.166864 7.307660 6.443755 42 H 4.061336 5.011805 5.103531 4.177754 2.932276 43 H 4.392451 5.618052 6.104441 5.448474 4.159938 21 22 23 24 25 21 C 0.000000 22 C 1.382826 0.000000 23 C 3.793036 2.425034 0.000000 24 C 3.527407 2.222022 1.393115 0.000000 25 C 4.798575 3.597959 2.544309 1.468284 0.000000 26 C 6.015046 4.722033 3.012384 2.501617 1.397126 27 C 7.207965 5.974592 4.393094 3.767489 2.414541 28 C 7.398564 6.315926 5.202681 4.255387 2.787317 29 C 6.453383 5.531616 4.953053 3.747518 2.414461 30 C 5.091454 4.150595 3.779919 2.472142 1.397675 31 C 8.775955 7.728012 6.605696 5.683515 4.215463 32 H 6.484191 7.728417 9.833362 9.944573 11.271560 33 H 4.653199 5.332320 6.744770 7.321320 8.770744 34 H 3.867007 4.577252 6.213300 6.551024 7.915361 35 H 5.998911 7.045087 9.116414 8.856010 9.880030 36 H 1.080505 2.085884 4.455176 3.865677 4.915635 37 H 4.835817 3.483720 1.076972 2.223989 2.929050 38 H 6.196770 4.835506 2.706499 2.735157 2.157721 39 H 8.141767 6.862367 5.047391 4.641312 3.394985 40 H 6.931026 6.170196 5.894857 4.613006 3.395210 41 H 4.456857 3.756217 4.048093 2.657633 2.139978 42 H 2.695353 3.896860 6.108445 5.917588 7.108335 43 H 2.832606 3.576378 5.317496 5.502845 6.823003 26 27 28 29 30 26 C 0.000000 27 C 1.382035 0.000000 28 C 2.404001 1.397495 0.000000 29 C 2.783004 2.421319 1.397700 0.000000 30 C 2.410499 2.783389 2.404165 1.381727 0.000000 31 C 3.708797 2.445703 1.428147 2.448108 3.710288 32 H 12.435389 13.669027 13.850522 12.821028 11.501496 33 H 9.645816 10.994519 11.532417 10.818017 9.445466 34 H 8.921868 10.197366 10.571086 9.743382 8.401948 35 H 11.125212 12.142527 12.049068 10.913980 9.776259 36 H 6.239676 7.306169 7.292229 6.200650 4.906392 37 H 2.878592 4.208544 5.252184 5.286944 4.299244 38 H 1.080668 2.125146 3.377189 3.863581 3.396197 39 H 2.141969 1.080049 2.149792 3.398608 3.863415 40 H 3.863159 3.398522 2.149807 1.080178 2.141855 41 H 3.384334 3.863093 3.387746 2.141899 1.079801 42 H 8.305834 9.452762 9.564155 8.548763 7.265869 43 H 7.825885 9.078125 9.441938 8.634208 7.309155 31 32 33 34 35 31 C 0.000000 32 H 15.201163 0.000000 33 H 12.951884 4.152184 0.000000 34 H 11.955250 4.964254 3.560725 0.000000 35 H 13.251096 5.579640 7.024142 4.254083 0.000000 36 H 8.606780 6.629522 5.416630 4.505781 5.822569 37 H 6.582876 10.696237 7.375468 6.956323 10.033574 38 H 4.568866 12.464642 9.388462 8.837339 11.406326 39 H 2.663615 14.570594 11.724477 11.010609 13.108355 40 H 2.667043 13.135304 11.430793 10.256659 11.029546 41 H 4.586999 10.725028 8.990036 7.847426 8.914912 42 H 10.885323 4.574227 3.829846 4.517606 6.137536 43 H 10.816962 5.148439 2.784122 4.424752 7.181986 36 37 38 39 40 36 H 0.000000 37 H 5.529373 0.000000 38 H 6.592595 2.209884 0.000000 39 H 8.304806 4.652898 2.449317 0.000000 40 H 6.521675 6.307832 4.943704 4.288407 0.000000 41 H 4.095517 4.776713 4.284277 4.943136 2.476075 42 H 2.678933 7.081435 8.471556 10.381607 8.886847 43 H 3.385868 6.143136 7.773498 9.895103 9.165650 41 42 43 41 H 0.000000 42 H 6.528393 0.000000 43 H 6.793386 1.780319 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3366376 0.0584630 0.0557307 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.4821558024 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.4469098226 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-47478.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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3179. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 1920 48. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 3179. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3152 1081. Error on total polarization charges = 0.00602 SCF Done: E(RPW6B95D3) = -1756.79213802 A.U. after 5 cycles NFock= 5 Conv=0.54D-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 -0.000000574 -0.000000040 -0.000000108 2 9 -0.000001023 0.000001091 0.000000356 3 9 0.000000487 -0.000000106 0.000000083 4 8 -0.000000964 -0.000000039 -0.000000199 5 1 -0.000000777 0.000000244 -0.000000113 6 7 -0.000001302 -0.000000488 -0.000000476 7 7 -0.000000511 -0.000000492 -0.000000368 8 7 -0.000000689 -0.000000552 -0.000000419 9 7 0.000000346 -0.000000205 0.000000087 10 7 0.000002024 0.000000122 0.000000496 11 6 -0.000000958 -0.000000559 -0.000000481 12 6 -0.000001215 -0.000000561 -0.000000612 13 6 -0.000000352 -0.000000554 -0.000000384 14 6 -0.000000339 -0.000000333 -0.000000056 15 6 -0.000000308 0.000000257 0.000000087 16 6 -0.000000695 0.000000446 0.000000181 17 6 -0.000000673 0.000000594 0.000000253 18 6 -0.000000326 0.000000712 0.000000209 19 6 0.000000286 0.000001098 0.000000422 20 6 0.000000187 -0.000000012 0.000000196 21 6 -0.000000059 -0.000000114 0.000000142 22 6 -0.000000026 0.000000002 -0.000000181 23 6 -0.000000279 -0.000000002 -0.000000027 24 6 0.000000269 0.000000035 -0.000000162 25 6 0.000000623 -0.000000026 0.000000150 26 6 0.000000525 -0.000000002 0.000000099 27 6 0.000000906 -0.000000017 0.000000196 28 6 0.000001338 0.000000093 0.000000338 29 6 0.000001440 0.000000061 0.000000301 30 6 0.000001069 0.000000056 0.000000275 31 6 0.000001732 0.000000096 0.000000393 32 1 -0.000000911 -0.000000435 -0.000000419 33 1 -0.000001394 -0.000000511 -0.000000603 34 1 -0.000001033 0.000000563 0.000000033 35 1 -0.000000190 0.000001150 0.000000498 36 1 0.000000406 -0.000000224 -0.000000032 37 1 -0.000000413 0.000000055 -0.000000152 38 1 0.000000177 0.000000005 0.000000025 39 1 0.000000820 0.000000034 0.000000171 40 1 0.000001797 0.000000086 0.000000443 41 1 0.000001131 0.000000018 0.000000307 42 1 -0.000000027 -0.000000748 -0.000000382 43 1 -0.000000527 -0.000000797 -0.000000565 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002024 RMS 0.000000598 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000462 RMS 0.000000061 Search for a local minimum. Step number 117 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 18 19 20 21 117 DE= 5.23D-11 DEPred=-1.18D-11 R=-4.44D+00 Trust test=-4.44D+00 RLast= 1.46D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00120 0.00342 0.00560 0.00660 0.01092 Eigenvalues --- 0.01191 0.01450 0.01527 0.01619 0.01842 Eigenvalues --- 0.01855 0.01887 0.01988 0.02093 0.02122 Eigenvalues --- 0.02124 0.02155 0.02182 0.02189 0.02217 Eigenvalues --- 0.02229 0.02236 0.02254 0.02259 0.02310 Eigenvalues --- 0.02319 0.02379 0.02431 0.02508 0.02524 Eigenvalues --- 0.02590 0.03451 0.04333 0.05264 0.05446 Eigenvalues --- 0.05612 0.06212 0.06337 0.07079 0.07457 Eigenvalues --- 0.08073 0.08126 0.09302 0.12794 0.13330 Eigenvalues --- 0.15356 0.15739 0.15839 0.15919 0.15987 Eigenvalues --- 0.16001 0.16006 0.16010 0.16042 0.16122 Eigenvalues --- 0.16254 0.16613 0.19890 0.21673 0.22053 Eigenvalues --- 0.22849 0.23070 0.23379 0.23417 0.23657 Eigenvalues --- 0.23945 0.24357 0.24793 0.24910 0.24936 Eigenvalues --- 0.25213 0.25859 0.25888 0.26304 0.26715 Eigenvalues --- 0.27601 0.31343 0.33013 0.34351 0.34667 Eigenvalues --- 0.34933 0.35399 0.35501 0.35800 0.35861 Eigenvalues --- 0.35884 0.35951 0.35999 0.36091 0.36286 Eigenvalues --- 0.36454 0.36551 0.36970 0.38392 0.39912 Eigenvalues --- 0.40591 0.41208 0.41769 0.42303 0.43014 Eigenvalues --- 0.43749 0.44663 0.45062 0.46133 0.46297 Eigenvalues --- 0.46749 0.47257 0.47468 0.47830 0.49425 Eigenvalues --- 0.49946 0.51782 0.52347 0.52851 0.53479 Eigenvalues --- 0.53608 0.54424 0.54718 0.56368 0.57065 Eigenvalues --- 0.60982 0.67514 1.28703 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 117 116 115 114 113 112 111 110 109 108 RFO step: Lambda=-3.63104242D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.19767263D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005018 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34424 -0.00000 0.00000 -0.00000 -0.00000 3.34424 R2 3.19374 -0.00000 0.00000 -0.00000 -0.00000 3.19374 R3 2.53761 0.00000 0.00000 0.00000 0.00000 2.53761 R4 2.57882 0.00000 0.00000 0.00000 0.00000 2.57882 R5 1.82276 -0.00000 0.00000 -0.00000 -0.00000 1.82276 R6 2.66387 -0.00000 0.00000 -0.00000 -0.00000 2.66387 R7 2.56532 -0.00000 0.00000 -0.00000 -0.00000 2.56532 R8 2.48643 -0.00000 0.00000 -0.00000 -0.00000 2.48643 R9 2.55376 -0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48837 0.00000 0.00000 0.00000 0.00000 2.48837 R11 2.54294 0.00000 0.00000 0.00000 0.00000 2.54294 R12 2.71707 -0.00000 0.00000 -0.00000 -0.00000 2.71707 R13 2.52435 -0.00000 0.00000 0.00000 0.00000 2.52435 R14 2.53347 -0.00000 0.00000 -0.00000 -0.00000 2.53347 R15 2.18966 -0.00000 0.00000 -0.00000 -0.00000 2.18966 R16 2.03527 -0.00000 0.00000 -0.00000 -0.00000 2.03527 R17 2.03345 -0.00000 0.00000 -0.00000 -0.00000 2.03345 R18 2.91675 -0.00000 0.00000 0.00000 0.00000 2.91675 R19 2.04768 -0.00000 0.00000 -0.00000 -0.00000 2.04768 R20 2.05702 -0.00000 0.00000 -0.00000 -0.00000 2.05702 R21 2.95420 0.00000 0.00000 -0.00000 -0.00000 2.95420 R22 2.77511 -0.00000 0.00000 0.00000 0.00000 2.77511 R23 2.63483 0.00000 0.00000 0.00000 0.00000 2.63483 R24 2.62753 0.00000 0.00000 -0.00000 -0.00000 2.62753 R25 2.61390 0.00000 0.00000 0.00000 0.00000 2.61390 R26 2.03921 -0.00000 0.00000 -0.00000 -0.00000 2.03921 R27 2.63618 0.00000 0.00000 0.00000 0.00000 2.63618 R28 2.59433 0.00000 0.00000 0.00000 0.00000 2.59433 R29 2.04946 0.00000 0.00000 0.00000 0.00000 2.04946 R30 2.57046 0.00000 0.00000 0.00000 0.00000 2.57046 R31 2.61316 -0.00000 0.00000 -0.00000 -0.00000 2.61316 R32 2.04186 -0.00000 0.00000 -0.00000 -0.00000 2.04186 R33 2.63261 -0.00000 0.00000 -0.00000 -0.00000 2.63261 R34 2.03518 -0.00000 0.00000 -0.00000 -0.00000 2.03518 R35 2.77465 -0.00000 0.00000 -0.00000 -0.00000 2.77465 R36 2.64018 -0.00000 0.00000 -0.00000 -0.00000 2.64018 R37 2.64122 -0.00000 0.00000 -0.00000 -0.00000 2.64122 R38 2.61167 -0.00000 0.00000 0.00000 0.00000 2.61167 R39 2.04217 -0.00000 0.00000 0.00000 0.00000 2.04217 R40 2.64088 -0.00000 0.00000 0.00000 0.00000 2.64088 R41 2.04100 -0.00000 0.00000 -0.00000 -0.00000 2.04100 R42 2.64127 -0.00000 0.00000 0.00000 0.00000 2.64127 R43 2.69881 -0.00000 0.00000 -0.00000 -0.00000 2.69881 R44 2.61109 -0.00000 0.00000 -0.00000 -0.00000 2.61109 R45 2.04124 -0.00000 0.00000 -0.00000 -0.00000 2.04124 R46 2.04053 -0.00000 0.00000 0.00000 0.00000 2.04053 A1 1.55286 -0.00000 0.00000 -0.00000 -0.00000 1.55286 A2 1.89948 0.00000 0.00000 0.00000 0.00000 1.89948 A3 1.78828 -0.00000 0.00000 -0.00000 -0.00000 1.78828 A4 1.78391 -0.00000 0.00000 -0.00000 -0.00000 1.78391 A5 1.91521 -0.00000 0.00000 0.00000 0.00000 1.91521 A6 2.10281 0.00000 0.00000 0.00000 0.00000 2.10281 A7 2.25650 -0.00000 0.00000 -0.00000 -0.00000 2.25650 A8 1.95894 -0.00000 0.00000 -0.00000 -0.00000 1.95894 A9 2.01197 0.00000 0.00000 0.00000 0.00000 2.01197 A10 2.15007 0.00000 0.00000 0.00000 0.00000 2.15007 A11 2.12112 -0.00000 0.00000 -0.00000 -0.00000 2.12112 A12 1.92524 0.00000 0.00000 0.00000 0.00000 1.92524 A13 2.21875 -0.00000 0.00000 -0.00000 -0.00000 2.21875 A14 2.13919 -0.00000 0.00000 0.00000 0.00000 2.13919 A15 1.93450 -0.00000 0.00000 -0.00000 -0.00000 1.93450 A16 1.87756 0.00000 0.00000 0.00000 0.00000 1.87756 A17 1.91910 0.00000 0.00000 -0.00000 -0.00000 1.91910 A18 1.92570 0.00000 0.00000 -0.00000 -0.00000 1.92570 A19 1.88581 -0.00000 0.00000 -0.00000 -0.00000 1.88581 A20 1.92151 -0.00000 0.00000 0.00000 0.00000 1.92151 A21 1.83263 -0.00000 0.00000 0.00000 0.00000 1.83263 A22 1.94308 0.00000 0.00000 0.00000 0.00000 1.94308 A23 1.95931 0.00000 0.00000 0.00000 0.00000 1.95931 A24 1.91532 -0.00000 0.00000 -0.00000 -0.00000 1.91532 A25 1.97051 0.00000 0.00000 -0.00000 -0.00000 1.97051 A26 1.84495 -0.00000 0.00000 0.00000 0.00000 1.84495 A27 2.09276 0.00000 0.00000 -0.00000 -0.00000 2.09276 A28 2.11351 -0.00000 0.00000 0.00000 0.00000 2.11351 A29 2.07288 0.00000 0.00000 -0.00000 -0.00000 2.07288 A30 2.07531 0.00000 0.00000 -0.00000 -0.00000 2.07531 A31 2.13493 0.00000 0.00000 0.00000 0.00000 2.13493 A32 2.07045 -0.00000 0.00000 -0.00000 -0.00000 2.07045 A33 2.06678 0.00000 0.00000 -0.00000 -0.00000 2.06678 A34 2.08972 0.00000 0.00000 0.00000 0.00000 2.08972 A35 2.12474 -0.00000 0.00000 0.00000 0.00000 2.12474 A36 2.05626 0.00000 0.00000 0.00000 0.00000 2.05626 A37 2.07205 -0.00000 0.00000 -0.00000 -0.00000 2.07205 A38 2.15264 -0.00000 0.00000 -0.00000 -0.00000 2.15264 A39 2.11738 -0.00000 0.00000 -0.00000 -0.00000 2.11738 A40 2.05699 -0.00000 0.00000 -0.00000 -0.00000 2.05698 A41 2.11133 -0.00000 0.00000 -0.00000 -0.00000 2.11133 A42 2.11337 0.00000 0.00000 0.00000 0.00000 2.11337 A43 2.22921 -0.00000 0.00000 -0.00000 -0.00000 2.22921 A44 2.04357 -0.00000 0.00000 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0.00000 0.00000 -0.00000 -0.00000 2.09162 A64 2.09527 -0.00000 0.00000 0.00000 0.00000 2.09527 A65 2.09238 -0.00000 0.00000 -0.00000 -0.00000 2.09238 A66 2.09554 0.00000 0.00000 -0.00000 -0.00000 2.09554 A67 2.09022 0.00000 0.00000 -0.00000 -0.00000 2.09022 A68 2.09117 -0.00000 0.00000 -0.00000 -0.00000 2.09117 A69 2.10179 0.00000 0.00000 0.00000 0.00000 2.10179 A70 2.10512 0.00000 0.00000 -0.00000 -0.00000 2.10512 A71 2.07568 -0.00000 0.00000 0.00000 0.00000 2.07568 A72 2.10239 0.00000 0.00000 0.00000 0.00000 2.10239 A73 3.14039 -0.00000 0.00000 -0.00000 -0.00000 3.14039 A74 3.14133 -0.00000 0.00000 -0.00000 -0.00000 3.14133 D1 -0.00331 -0.00000 0.00000 -0.00000 -0.00000 -0.00331 D2 3.08612 -0.00000 0.00000 -0.00000 -0.00000 3.08612 D3 -0.00231 0.00000 0.00000 -0.00000 -0.00000 -0.00231 D4 3.13037 0.00000 0.00000 -0.00001 -0.00001 3.13036 D5 -2.86312 0.00000 0.00000 0.00001 0.00001 -2.86312 D6 -0.79164 0.00000 0.00000 0.00000 0.00000 -0.79163 D7 1.27285 0.00000 0.00000 0.00001 0.00001 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0.00000 0.00000 -3.13603 D63 -3.10264 -0.00000 0.00000 -0.00000 -0.00000 -3.10264 D64 0.10829 0.00000 0.00000 -0.00000 -0.00000 0.10828 D65 0.10687 -0.00000 0.00000 -0.00000 -0.00000 0.10687 D66 -2.96539 -0.00000 0.00000 -0.00000 -0.00000 -2.96539 D67 -0.04617 0.00000 0.00000 0.00000 0.00000 -0.04617 D68 3.02264 0.00000 0.00000 0.00000 0.00000 3.02264 D69 3.03001 0.00000 0.00000 0.00000 0.00000 3.03001 D70 -0.05150 -0.00000 0.00000 -0.00000 -0.00000 -0.05150 D71 0.09394 0.00000 0.00000 -0.00000 -0.00000 0.09394 D72 -3.10423 0.00000 0.00000 -0.00000 -0.00000 -3.10423 D73 -3.07043 0.00000 0.00000 0.00000 0.00000 -3.07043 D74 0.01459 0.00000 0.00000 -0.00000 -0.00000 0.01459 D75 0.00762 -0.00000 0.00000 0.00000 0.00000 0.00763 D76 3.13738 0.00000 0.00000 -0.00000 -0.00000 3.13737 D77 -3.12422 -0.00000 0.00000 0.00001 0.00001 -3.12421 D78 0.00553 0.00000 0.00000 0.00001 0.00001 0.00554 D79 -3.06112 0.00000 0.00000 0.00008 0.00008 -3.06104 D80 0.08032 0.00000 0.00000 0.00008 0.00008 0.08040 D81 0.09290 0.00000 0.00000 0.00009 0.00009 0.09298 D82 -3.04885 0.00000 0.00000 0.00008 0.00008 -3.04876 D83 -3.13844 -0.00000 0.00000 0.00000 0.00000 -3.13844 D84 0.01037 0.00000 0.00000 0.00001 0.00001 0.01038 D85 0.00330 -0.00000 0.00000 0.00000 0.00000 0.00331 D86 -3.13107 0.00000 0.00000 0.00001 0.00001 -3.13107 D87 3.13867 -0.00000 0.00000 -0.00000 -0.00000 3.13867 D88 -0.00176 0.00000 0.00000 -0.00000 -0.00000 -0.00176 D89 -0.00307 -0.00000 0.00000 -0.00000 -0.00000 -0.00307 D90 3.13969 0.00000 0.00000 -0.00000 -0.00000 3.13968 D91 -0.00119 0.00000 0.00000 -0.00000 -0.00000 -0.00119 D92 -3.14033 0.00000 0.00000 0.00000 0.00000 -3.14033 D93 3.13331 -0.00000 0.00000 -0.00001 -0.00001 3.13330 D94 -0.00582 -0.00000 0.00000 -0.00001 -0.00001 -0.00583 D95 -0.00119 -0.00000 0.00000 -0.00000 -0.00000 -0.00119 D96 3.14154 -0.00000 0.00000 -0.00000 -0.00000 3.14154 D97 3.13796 -0.00000 0.00000 -0.00000 -0.00000 3.13796 D98 -0.00250 -0.00000 0.00000 -0.00000 -0.00000 -0.00250 D99 0.00142 -0.00000 0.00000 0.00000 0.00000 0.00142 D100 -3.14100 -0.00000 0.00000 0.00000 0.00000 -3.14100 D101 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D102 -0.00054 -0.00000 0.00000 -0.00000 -0.00000 -0.00054 D103 0.00073 0.00000 0.00000 0.00000 0.00000 0.00073 D104 3.14114 -0.00000 0.00000 0.00000 0.00000 3.14114 D105 -3.14003 0.00000 0.00000 0.00000 0.00000 -3.14003 D106 0.00038 -0.00000 0.00000 0.00000 0.00000 0.00038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000307 0.000006 NO RMS Displacement 0.000050 0.000004 NO Predicted change in Energy=-1.993848D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230412 5.330084 7.763596 2 9 0 -0.203574 7.355444 1.467808 3 9 0 3.054939 10.102380 4.835543 4 8 0 2.795734 5.892482 5.092399 5 1 0 1.848573 5.713666 5.056486 6 7 0 4.825373 6.250004 1.486286 7 7 0 4.794782 8.246438 2.543006 8 7 0 4.713261 7.233235 3.433533 9 7 0 1.924305 7.702738 8.770838 10 7 0 -0.168171 9.200033 15.905345 11 6 0 4.864259 7.603931 1.395711 12 6 0 4.719665 6.055146 2.783240 13 6 0 4.478083 7.503263 4.826041 14 6 0 2.992688 7.285280 5.184377 15 6 0 2.086295 8.055943 4.170263 16 6 0 1.291249 7.347101 3.270545 17 6 0 0.557319 8.048044 2.330696 18 6 0 0.529611 9.442654 2.312415 19 6 0 1.357727 10.111262 3.179557 20 6 0 2.141006 9.441476 4.067296 21 6 0 2.641609 7.810411 6.510102 22 6 0 2.259313 7.094469 7.629692 23 6 0 1.765542 5.490817 9.380487 24 6 0 1.654977 6.829082 9.751420 25 6 0 1.266452 7.316553 11.080809 26 6 0 1.070490 6.442319 12.152851 27 6 0 0.701268 6.922707 13.394995 28 6 0 0.523254 8.296110 13.582261 29 6 0 0.719686 9.179043 12.516706 30 6 0 1.088479 8.688655 11.278690 31 6 0 0.141669 8.795875 14.864536 32 1 0 4.952246 8.129947 0.460012 33 1 0 4.647775 5.110988 3.294410 34 1 0 1.281009 6.268629 3.235131 35 1 0 -0.185306 9.941276 1.667074 36 1 0 2.660963 8.883476 6.635187 37 1 0 1.585617 4.618595 9.986064 38 1 0 1.211464 5.378270 12.027274 39 1 0 0.551861 6.243779 14.221579 40 1 0 0.581580 10.239926 12.665829 41 1 0 1.242802 9.360571 10.447616 42 1 0 4.763425 8.531813 5.012638 43 1 0 5.075293 6.832086 5.440659 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.047221 0.000000 3 F 5.659342 5.431870 0.000000 4 O 2.787682 4.926842 4.225684 0.000000 5 H 2.760685 4.448073 4.556857 0.964561 0.000000 6 N 6.854538 5.149043 5.403032 4.153469 4.679244 7 N 6.506587 5.189749 3.424515 4.004586 4.627382 8 N 5.341907 5.296629 3.598285 2.868164 3.626224 9 N 2.595714 7.614640 4.745858 4.191340 4.214091 10 N 9.328333 14.554939 11.564739 11.689501 11.572370 11 C 7.256548 5.074434 4.620425 4.568737 5.105755 12 C 5.614805 5.259222 4.833566 3.010014 3.677964 13 C 4.289983 5.763463 2.963248 2.344325 3.189057 14 C 3.325090 4.902438 2.839298 1.409658 1.948159 15 C 4.512552 3.610743 2.359825 2.456462 2.515585 16 C 5.013770 2.341886 3.626484 2.774625 2.483607 17 C 6.301028 1.342844 4.090558 4.157397 3.813999 18 C 7.037140 2.367988 3.630247 5.046518 4.814036 19 C 6.680917 3.600317 2.371265 4.850250 4.806521 20 C 5.529392 4.075037 1.364650 3.751648 3.867891 21 C 2.809333 5.807477 2.868469 2.389997 2.671749 22 C 1.769695 6.640989 4.181845 2.858387 2.949019 23 C 1.690052 8.364493 6.601937 4.428355 4.330536 24 C 2.555302 8.505851 6.069614 4.887231 4.829497 25 C 3.984870 9.724829 7.068442 6.342534 6.261037 26 C 4.674190 10.799407 8.418853 7.288949 7.175984 27 C 6.048752 11.969286 9.429439 8.624457 8.503460 28 C 6.750449 12.172638 9.283163 9.111496 9.006350 29 C 6.299908 11.236373 8.081226 8.380441 8.302898 30 C 4.993987 9.985002 6.883293 7.000250 6.938597 31 C 8.172999 13.478367 10.524961 10.534155 10.421679 32 H 8.281905 5.310178 5.160963 5.578154 6.049692 33 H 5.085790 5.648863 5.461338 2.696952 3.362092 34 H 4.721147 2.551193 4.517277 2.425969 1.986819 35 H 8.016631 2.593563 4.534792 6.083765 5.787700 36 H 3.753036 6.102644 2.208996 3.368145 3.633176 37 H 2.421021 9.124267 7.665421 5.199532 5.056587 38 H 4.384008 10.835768 8.799807 7.132098 7.007873 39 H 6.734829 12.824398 10.452362 9.407460 9.271538 40 H 7.131417 11.590185 8.212783 9.008862 8.943960 41 H 4.942082 9.313941 5.943861 6.566399 6.536908 42 H 4.922905 6.214559 2.327438 3.293059 4.054656 43 H 3.968047 6.627510 3.891377 2.490086 3.436593 6 7 8 9 10 6 N 0.000000 7 N 2.259058 0.000000 8 N 2.184281 1.351394 0.000000 9 N 7.974418 6.879037 6.040326 0.000000 10 N 15.541796 14.286090 13.536719 7.584295 0.000000 11 C 1.357510 1.316787 2.076760 7.940126 15.440284 12 C 1.315764 2.205701 1.345666 6.810282 14.351686 13 C 3.584025 2.421747 1.437812 4.703509 12.133329 14 C 4.255163 3.338894 2.455308 3.765424 11.340038 15 C 4.238832 3.165463 2.849661 4.616957 12.004321 16 C 4.108191 3.689562 3.427783 5.548014 12.853071 17 C 4.707680 4.247414 4.376301 6.592672 13.642746 18 C 5.415632 4.435740 4.862239 6.832548 13.612991 19 C 5.459033 3.961832 4.427996 6.114280 12.849295 20 C 4.904379 3.285439 3.448838 5.019310 12.063581 21 C 5.695825 4.534769 3.753685 2.374247 9.904368 22 C 6.711127 5.799140 4.863011 1.335828 8.877641 23 C 8.500432 7.970000 6.862312 2.299885 7.750568 24 C 8.871256 7.989275 7.030799 1.340654 6.842227 25 C 10.288748 9.284821 8.388580 2.432668 5.374177 26 C 11.309808 10.462998 9.482713 3.708863 4.818763 27 C 12.620544 11.673680 10.743521 4.846349 3.499142 28 C 13.000284 11.836958 11.030981 5.046268 2.586864 29 C 12.128730 10.814382 10.111322 4.202630 3.503085 30 C 10.761161 9.499706 8.763777 2.821340 4.821474 31 C 14.401255 13.182316 12.410042 6.442507 1.158718 32 H 2.145581 2.092183 3.114969 8.855551 16.307117 33 H 2.144345 3.227579 2.127810 6.642720 14.104938 34 H 3.952382 4.091133 3.570740 5.754525 13.085396 35 H 6.226161 5.333012 5.869398 7.741123 14.257563 36 H 6.175032 4.658857 4.145577 2.549081 9.697424 37 H 9.241415 8.880265 7.717135 3.332180 7.687863 38 H 11.177329 10.536503 9.463396 4.063947 5.616823 39 H 13.433192 12.585790 11.605095 5.807128 3.477492 40 H 12.606009 11.144354 10.552075 4.838511 3.483958 41 H 10.139817 8.737318 8.109686 2.454474 5.639452 42 H 4.200672 2.486263 2.045090 4.782472 11.975735 43 H 4.004790 3.236583 2.078591 4.666568 11.941974 11 12 13 14 15 11 C 0.000000 12 C 2.084437 0.000000 13 C 3.453467 2.515639 0.000000 14 C 4.237724 3.203301 1.543477 0.000000 15 C 3.952156 3.586315 2.540896 1.563297 0.000000 16 C 4.043187 3.696031 3.549629 2.561536 1.394291 17 C 4.429578 4.636977 4.679308 3.828358 2.392036 18 C 4.796918 5.408644 5.066556 4.355362 2.792460 19 C 4.665252 5.283158 4.387390 3.831263 2.395129 20 C 4.234389 4.445843 3.129584 2.573405 1.390431 21 C 5.580305 4.613976 2.510585 1.468525 2.417334 22 C 6.775531 5.533681 3.598682 2.560042 3.594721 23 C 8.821788 7.250447 5.670167 4.725814 5.816287 24 C 8.984306 7.651590 5.716975 4.780739 5.730667 25 C 10.335760 9.075543 7.033602 6.144004 6.998178 26 C 11.465517 10.062604 8.149812 7.277710 8.207153 27 C 12.719174 11.380225 9.382342 8.532076 9.396713 28 C 12.955132 11.800451 9.640574 8.811602 9.543924 29 C 11.972259 10.977200 8.722391 7.906701 8.531828 30 C 10.635150 9.606954 7.384528 6.537287 7.205949 31 C 14.322459 13.207095 11.011209 10.203709 10.894795 32 H 1.077018 3.123504 4.436190 5.183914 4.688828 33 H 3.141129 1.076057 2.845640 3.322474 4.000132 34 H 4.243369 3.474786 3.778439 2.786213 2.171969 35 H 5.570900 6.356617 6.137605 5.433727 3.870479 36 H 5.826135 5.203383 2.912030 2.183832 2.662875 37 H 9.667259 7.985400 6.581300 5.669855 6.774186 38 H 11.459782 9.910489 8.188049 7.323570 8.346729 39 H 13.599621 12.175458 10.260490 9.418778 10.327991 40 H 12.341206 11.502248 9.172477 8.397351 8.899922 41 H 9.906449 9.041962 6.746758 5.922045 6.466738 42 H 3.735411 3.332568 1.083584 2.172291 2.846590 43 H 4.123334 2.791412 1.088527 2.146697 3.470712 16 17 18 19 20 16 C 0.000000 17 C 1.383218 0.000000 18 C 2.426819 1.395005 0.000000 19 C 2.766457 2.370250 1.372861 0.000000 20 C 2.396520 2.732307 2.382479 1.360228 0.000000 21 C 3.540177 4.676341 4.974467 4.246739 2.979643 22 C 4.472486 5.646720 6.064592 5.451385 4.267681 23 C 6.403290 7.595970 8.191592 7.743794 6.631642 24 C 6.511711 7.599860 7.964672 7.351901 6.274559 25 C 7.810363 8.809225 9.052512 8.381439 7.380346 26 C 8.930998 9.965763 10.301881 9.698642 8.690060 27 C 10.150502 11.122313 11.366758 10.721614 9.768470 28 C 10.383733 11.254351 11.328020 10.592798 9.719235 29 C 9.443208 10.249894 10.209465 9.405236 8.572137 30 C 8.122270 8.986608 9.015262 8.227531 7.326578 31 C 11.740575 12.563008 12.574759 11.821496 10.999752 32 H 4.681329 4.777190 4.971348 4.923627 4.757697 33 H 4.033241 5.127072 6.056973 5.986680 5.063040 34 H 1.079101 2.123216 3.389754 3.843800 3.391025 35 H 3.388375 2.139210 1.084526 2.167361 3.379733 36 H 3.944284 4.863323 4.851979 3.891948 2.678765 37 H 7.254626 8.451224 9.125327 8.749278 7.655093 38 H 8.975687 10.078652 10.552849 10.035173 8.985262 39 H 11.031281 12.026991 12.331322 11.727451 10.763833 40 H 9.856137 10.565034 10.384197 9.518841 8.775198 41 H 7.454311 8.250880 8.166816 7.307628 6.443741 42 H 4.061334 5.011803 5.103530 4.177753 2.932276 43 H 4.392451 5.618052 6.104441 5.448474 4.159938 21 22 23 24 25 21 C 0.000000 22 C 1.382826 0.000000 23 C 3.793036 2.425034 0.000000 24 C 3.527406 2.222022 1.393115 0.000000 25 C 4.798575 3.597958 2.544307 1.468283 0.000000 26 C 6.015040 4.722030 3.012384 2.501616 1.397126 27 C 7.207961 5.974590 4.393093 3.767488 2.414540 28 C 7.398565 6.315926 5.202677 4.255386 2.787317 29 C 6.453389 5.531618 4.953049 3.747518 2.414461 30 C 5.091460 4.150599 3.779915 2.472142 1.397675 31 C 8.775957 7.728012 6.605692 5.683514 4.215462 32 H 6.484191 7.728417 9.833360 9.944571 11.271558 33 H 4.653198 5.332318 6.744766 7.321315 8.770739 34 H 3.867009 4.577255 6.213306 6.551030 7.915367 35 H 5.998913 7.045090 9.116421 8.856018 9.880040 36 H 1.080505 2.085884 4.455175 3.865676 4.915635 37 H 4.835817 3.483720 1.076972 2.223988 2.929047 38 H 6.196758 4.835499 2.706502 2.735154 2.157721 39 H 8.141761 6.862364 5.047390 4.641311 3.394985 40 H 6.931035 6.170200 5.894852 4.613006 3.395210 41 H 4.456869 3.756223 4.048088 2.657633 2.139977 42 H 2.695352 3.896859 6.108442 5.917584 7.108332 43 H 2.832604 3.576375 5.317490 5.502838 6.822996 26 27 28 29 30 26 C 0.000000 27 C 1.382035 0.000000 28 C 2.404001 1.397495 0.000000 29 C 2.783004 2.421319 1.397700 0.000000 30 C 2.410499 2.783389 2.404165 1.381727 0.000000 31 C 3.708797 2.445703 1.428147 2.448107 3.710288 32 H 12.435377 13.669018 13.850524 12.821039 11.501507 33 H 9.645796 10.994501 11.532413 10.818026 9.445476 34 H 8.921896 10.197390 10.571092 9.743368 8.401931 35 H 11.125253 12.142567 12.049080 10.913960 9.776235 36 H 6.239669 7.306164 7.292231 6.200660 4.906402 37 H 2.878592 4.208541 5.252177 5.286934 4.299235 38 H 1.080668 2.125146 3.377189 3.863582 3.396197 39 H 2.141969 1.080049 2.149792 3.398608 3.863415 40 H 3.863159 3.398522 2.149807 1.080178 2.141855 41 H 3.384334 3.863093 3.387746 2.141900 1.079801 42 H 8.305805 9.452738 9.564154 8.548787 7.265896 43 H 7.825848 9.078093 9.441934 8.634232 7.309182 31 32 33 34 35 31 C 0.000000 32 H 15.201166 0.000000 33 H 12.951880 4.152184 0.000000 34 H 11.955256 4.964249 3.560725 0.000000 35 H 13.251108 5.579638 7.024143 4.254083 0.000000 36 H 8.606783 6.629523 5.416629 4.505783 5.822572 37 H 6.582868 10.696236 7.375466 6.956328 10.033580 38 H 4.568867 12.464619 9.388428 8.837384 11.406390 39 H 2.663615 14.570579 11.724451 11.010646 13.108414 40 H 2.667043 13.135323 11.430811 10.256631 11.029503 41 H 4.586999 10.725048 8.990059 7.847389 8.914855 42 H 10.885323 4.574227 3.829846 4.517605 6.137534 43 H 10.816958 5.148439 2.784121 4.424752 7.181985 36 37 38 39 40 36 H 0.000000 37 H 5.529373 0.000000 38 H 6.592581 2.209895 0.000000 39 H 8.304798 4.652898 2.449318 0.000000 40 H 6.521690 6.307821 4.943704 4.288407 0.000000 41 H 4.095537 4.776703 4.284276 4.943136 2.476075 42 H 2.678932 7.081434 8.471504 10.381569 8.886890 43 H 3.385866 6.143134 7.773433 9.895055 9.165693 41 42 43 41 H 0.000000 42 H 6.528447 0.000000 43 H 6.793442 1.780319 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3366380 0.0584630 0.0557306 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.4821266320 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.4468806513 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-47478.chk" B after Tr= -0.000074 0.000042 -0.000023 Rot= 1.000000 -0.000001 0.000000 0.000003 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 375. Iteration 1 A*A^-1 deviation from orthogonality is 2.79D-15 for 1691 217. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 375. Iteration 1 A^-1*A deviation from orthogonality is 2.47D-15 for 2428 2205. Error on total polarization charges = 0.00602 SCF Done: E(RPW6B95D3) = -1756.79213802 A.U. after 5 cycles NFock= 5 Conv=0.76D-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 -0.000000588 -0.000000100 -0.000000140 2 9 -0.000000986 0.000001115 0.000000387 3 9 0.000000512 -0.000000107 0.000000066 4 8 -0.000000875 -0.000000078 -0.000000173 5 1 -0.000000888 0.000000210 -0.000000055 6 7 -0.000001376 -0.000000476 -0.000000547 7 7 -0.000000583 -0.000000559 -0.000000422 8 7 -0.000000679 -0.000000550 -0.000000415 9 7 0.000000342 -0.000000095 -0.000000021 10 7 0.000002025 0.000000135 0.000000494 11 6 -0.000000848 -0.000000469 -0.000000457 12 6 -0.000001175 -0.000000543 -0.000000567 13 6 -0.000000426 -0.000000605 -0.000000408 14 6 -0.000000277 -0.000000107 -0.000000139 15 6 -0.000000327 0.000000145 0.000000107 16 6 -0.000000665 0.000000550 0.000000149 17 6 -0.000000632 0.000000838 0.000000260 18 6 -0.000000201 0.000000755 0.000000418 19 6 0.000000120 0.000000733 0.000000220 20 6 0.000000072 0.000000054 0.000000118 21 6 -0.000000033 -0.000000125 -0.000000124 22 6 -0.000000074 -0.000000040 0.000000041 23 6 -0.000000221 -0.000000021 -0.000000111 24 6 0.000000268 -0.000000053 0.000000032 25 6 0.000000596 -0.000000018 0.000000138 26 6 0.000000522 -0.000000019 0.000000084 27 6 0.000000861 -0.000000020 0.000000196 28 6 0.000001341 0.000000076 0.000000340 29 6 0.000001473 0.000000110 0.000000332 30 6 0.000001096 0.000000042 0.000000242 31 6 0.000001719 0.000000096 0.000000451 32 1 -0.000000917 -0.000000448 -0.000000432 33 1 -0.000001389 -0.000000540 -0.000000581 34 1 -0.000001042 0.000000525 0.000000051 35 1 -0.000000122 0.000001097 0.000000574 36 1 0.000000374 -0.000000160 -0.000000004 37 1 -0.000000420 0.000000002 -0.000000131 38 1 0.000000138 -0.000000024 0.000000022 39 1 0.000000794 0.000000018 0.000000176 40 1 0.000001817 0.000000119 0.000000451 41 1 0.000001169 0.000000054 0.000000286 42 1 -0.000000017 -0.000000700 -0.000000375 43 1 -0.000000479 -0.000000816 -0.000000534 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002025 RMS 0.000000594 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000153 RMS 0.000000027 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= -3.46D-11 DEPred=-1.99D-11 R= 1.73D+00 Trust test= 1.73D+00 RLast= 1.69D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 0 0 0 0 0 0 Eigenvalues --- 0.00111 0.00392 0.00561 0.00674 0.01094 Eigenvalues --- 0.01192 0.01448 0.01520 0.01620 0.01842 Eigenvalues --- 0.01849 0.01887 0.01980 0.02093 0.02121 Eigenvalues --- 0.02124 0.02144 0.02182 0.02189 0.02214 Eigenvalues --- 0.02229 0.02233 0.02254 0.02260 0.02302 Eigenvalues --- 0.02312 0.02377 0.02431 0.02508 0.02524 Eigenvalues --- 0.02588 0.03442 0.04334 0.05222 0.05445 Eigenvalues --- 0.05614 0.06218 0.06338 0.07079 0.07481 Eigenvalues --- 0.08079 0.08127 0.09301 0.12794 0.13343 Eigenvalues --- 0.15381 0.15740 0.15838 0.15916 0.15987 Eigenvalues --- 0.16002 0.16007 0.16011 0.16043 0.16126 Eigenvalues --- 0.16249 0.16645 0.19939 0.21687 0.22053 Eigenvalues --- 0.22834 0.23066 0.23342 0.23421 0.23657 Eigenvalues --- 0.23946 0.24360 0.24792 0.24908 0.24939 Eigenvalues --- 0.25211 0.25855 0.25887 0.26304 0.26683 Eigenvalues --- 0.27593 0.31338 0.33004 0.34351 0.34668 Eigenvalues --- 0.34936 0.35399 0.35501 0.35800 0.35861 Eigenvalues --- 0.35884 0.35951 0.35999 0.36098 0.36286 Eigenvalues --- 0.36454 0.36566 0.37034 0.38386 0.39880 Eigenvalues --- 0.40604 0.41188 0.41763 0.42298 0.43013 Eigenvalues --- 0.43752 0.44607 0.45067 0.46130 0.46287 Eigenvalues --- 0.46810 0.47256 0.47455 0.47828 0.49447 Eigenvalues --- 0.49953 0.51698 0.52343 0.52813 0.53539 Eigenvalues --- 0.53611 0.54437 0.54739 0.56351 0.57064 Eigenvalues --- 0.60987 0.67486 1.28699 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 118 117 116 115 114 113 112 111 110 109 RFO step: Lambda=-1.30255578D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.59931 0.40069 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002148 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34424 0.00000 0.00000 -0.00000 -0.00000 3.34424 R2 3.19374 -0.00000 0.00000 -0.00000 -0.00000 3.19374 R3 2.53761 -0.00000 -0.00000 0.00000 -0.00000 2.53761 R4 2.57882 0.00000 -0.00000 0.00000 0.00000 2.57882 R5 1.82276 -0.00000 0.00000 -0.00000 -0.00000 1.82276 R6 2.66387 0.00000 0.00000 -0.00000 -0.00000 2.66387 R7 2.56532 -0.00000 0.00000 -0.00000 0.00000 2.56532 R8 2.48643 0.00000 0.00000 -0.00000 -0.00000 2.48643 R9 2.55376 0.00000 0.00000 -0.00000 0.00000 2.55376 R10 2.48837 -0.00000 -0.00000 0.00000 -0.00000 2.48837 R11 2.54294 0.00000 -0.00000 0.00000 0.00000 2.54294 R12 2.71707 0.00000 0.00000 0.00000 0.00000 2.71707 R13 2.52435 -0.00000 -0.00000 -0.00000 -0.00000 2.52435 R14 2.53347 -0.00000 0.00000 -0.00000 0.00000 2.53347 R15 2.18966 -0.00000 0.00000 -0.00000 0.00000 2.18966 R16 2.03527 -0.00000 0.00000 -0.00000 -0.00000 2.03527 R17 2.03345 -0.00000 0.00000 -0.00000 -0.00000 2.03345 R18 2.91675 -0.00000 -0.00000 -0.00000 -0.00000 2.91675 R19 2.04768 -0.00000 0.00000 -0.00000 -0.00000 2.04768 R20 2.05702 0.00000 0.00000 -0.00000 -0.00000 2.05702 R21 2.95420 0.00000 0.00000 0.00000 0.00000 2.95420 R22 2.77511 -0.00000 -0.00000 -0.00000 -0.00000 2.77511 R23 2.63483 -0.00000 -0.00000 0.00000 0.00000 2.63483 R24 2.62753 0.00000 0.00000 0.00000 0.00000 2.62753 R25 2.61390 0.00000 -0.00000 0.00000 -0.00000 2.61390 R26 2.03921 0.00000 0.00000 -0.00000 0.00000 2.03921 R27 2.63618 -0.00000 -0.00000 0.00000 0.00000 2.63618 R28 2.59433 0.00000 -0.00000 0.00000 0.00000 2.59433 R29 2.04946 -0.00000 -0.00000 0.00000 -0.00000 2.04946 R30 2.57046 0.00000 -0.00000 0.00000 0.00000 2.57046 R31 2.61316 -0.00000 0.00000 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0.09000 D59 3.13999 0.00000 -0.00000 0.00000 0.00000 3.13999 D60 -0.06866 -0.00000 -0.00000 -0.00000 -0.00000 -0.06866 D61 0.07263 0.00000 -0.00000 0.00000 0.00000 0.07263 D62 -3.13603 -0.00000 -0.00000 0.00000 -0.00000 -3.13603 D63 -3.10264 0.00000 0.00000 0.00000 0.00000 -3.10264 D64 0.10828 -0.00000 0.00000 0.00000 0.00000 0.10828 D65 0.10687 0.00000 0.00000 0.00000 0.00000 0.10687 D66 -2.96539 0.00000 0.00000 0.00000 0.00000 -2.96539 D67 -0.04617 -0.00000 -0.00000 -0.00000 -0.00000 -0.04617 D68 3.02264 -0.00000 -0.00000 -0.00000 -0.00000 3.02264 D69 3.03001 0.00000 -0.00000 -0.00000 -0.00000 3.03001 D70 -0.05150 -0.00000 0.00000 -0.00000 -0.00000 -0.05150 D71 0.09394 -0.00000 0.00000 0.00000 0.00000 0.09394 D72 -3.10423 -0.00000 0.00000 0.00000 0.00000 -3.10423 D73 -3.07043 -0.00000 -0.00000 0.00000 0.00000 -3.07043 D74 0.01459 -0.00000 0.00000 0.00000 0.00000 0.01459 D75 0.00763 0.00000 -0.00000 0.00000 -0.00000 0.00762 D76 3.13737 0.00000 0.00000 0.00000 0.00000 3.13738 D77 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-0.00119 0.00000 0.00000 0.00000 0.00000 -0.00119 D96 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 D97 3.13796 0.00000 0.00000 -0.00000 0.00000 3.13796 D98 -0.00250 0.00000 0.00000 -0.00000 0.00000 -0.00250 D99 0.00142 0.00000 -0.00000 0.00000 -0.00000 0.00142 D100 -3.14100 0.00000 -0.00000 -0.00000 -0.00000 -3.14100 D101 -3.14131 0.00000 0.00000 -0.00000 0.00000 -3.14131 D102 -0.00054 0.00000 0.00000 -0.00000 0.00000 -0.00054 D103 0.00073 -0.00000 -0.00000 -0.00000 -0.00000 0.00073 D104 3.14114 0.00000 -0.00000 -0.00000 -0.00000 3.14114 D105 -3.14003 -0.00000 -0.00000 -0.00000 -0.00000 -3.14003 D106 0.00038 0.00000 -0.00000 0.00000 -0.00000 0.00038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000131 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-8.191855D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230424 5.330084 7.763597 2 9 0 -0.203582 7.355427 1.467819 3 9 0 3.054933 10.102380 4.835540 4 8 0 2.795747 5.892481 5.092401 5 1 0 1.848587 5.713660 5.056490 6 7 0 4.825376 6.250013 1.486282 7 7 0 4.794778 8.246447 2.543002 8 7 0 4.713263 7.233243 3.433529 9 7 0 1.924307 7.702738 8.770838 10 7 0 -0.168176 9.200036 15.905341 11 6 0 4.864255 7.603940 1.395707 12 6 0 4.719671 6.055154 2.783236 13 6 0 4.478087 7.503270 4.826038 14 6 0 2.992694 7.285280 5.184378 15 6 0 2.086294 8.055939 4.170265 16 6 0 1.291248 7.347092 3.270551 17 6 0 0.557312 8.048031 2.330704 18 6 0 0.529597 9.442641 2.312422 19 6 0 1.357714 10.111254 3.179560 20 6 0 2.140999 9.441472 4.067297 21 6 0 2.641614 7.810411 6.510102 22 6 0 2.259319 7.094468 7.629693 23 6 0 1.765550 5.490817 9.380488 24 6 0 1.654981 6.829082 9.751420 25 6 0 1.266452 7.316553 11.080808 26 6 0 1.070452 6.442316 12.152841 27 6 0 0.701229 6.922705 13.394984 28 6 0 0.523251 8.296112 13.582258 29 6 0 0.719721 9.179048 12.516712 30 6 0 1.088515 8.688659 11.278697 31 6 0 0.141664 8.795878 14.864533 32 1 0 4.952238 8.129956 0.460007 33 1 0 4.647787 5.110996 3.294407 34 1 0 1.281012 6.268620 3.235138 35 1 0 -0.185325 9.941260 1.667084 36 1 0 2.660965 8.883477 6.635186 37 1 0 1.585630 4.618594 9.986065 38 1 0 1.211395 5.378264 12.027257 39 1 0 0.551792 6.243775 14.221561 40 1 0 0.581643 10.239934 12.665842 41 1 0 1.242866 9.360577 10.447630 42 1 0 4.763425 8.531822 5.012634 43 1 0 5.075302 6.832097 5.440654 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.047214 0.000000 3 F 5.659342 5.431870 0.000000 4 O 2.787682 4.926842 4.225684 0.000000 5 H 2.760681 4.448073 4.556858 0.964561 0.000000 6 N 6.854541 5.149048 5.403030 4.153471 4.679245 7 N 6.506589 5.189752 3.424512 4.004587 4.627383 8 N 5.341909 5.296632 3.598283 2.868164 3.626225 9 N 2.595714 7.614632 4.745858 4.191340 4.214089 10 N 9.328333 14.554926 11.564738 11.689501 11.572369 11 C 7.256550 5.074439 4.620422 4.568738 5.105756 12 C 5.614809 5.259225 4.833564 3.010015 3.677965 13 C 4.289986 5.763464 2.963247 2.344325 3.189057 14 C 3.325090 4.902439 2.839298 1.409658 1.948159 15 C 4.512549 3.610743 2.359825 2.456462 2.515585 16 C 5.013765 2.341886 3.626484 2.774625 2.483607 17 C 6.301022 1.342844 4.090558 4.157398 3.813999 18 C 7.037134 2.367988 3.630247 5.046518 4.814036 19 C 6.680914 3.600317 2.371265 4.850251 4.806521 20 C 5.529389 4.075037 1.364651 3.751648 3.867892 21 C 2.809333 5.807475 2.868469 2.389997 2.671749 22 C 1.769695 6.640984 4.181845 2.858387 2.949017 23 C 1.690052 8.364483 6.601937 4.428355 4.330532 24 C 2.555302 8.505841 6.069615 4.887230 4.829494 25 C 3.984870 9.724817 7.068442 6.342534 6.261035 26 C 4.674190 10.799381 8.418855 7.288948 7.175976 27 C 6.048752 11.969261 9.429441 8.624457 8.503453 28 C 6.750450 12.172626 9.283162 9.111495 9.006347 29 C 6.299908 11.236374 8.081223 8.380441 8.302900 30 C 4.993987 9.985006 6.883290 7.000251 6.938601 31 C 8.173000 13.478354 10.524960 10.534155 10.421677 32 H 8.281907 5.310184 5.160960 5.578155 6.049693 33 H 5.085794 5.648865 5.461336 2.696953 3.362092 34 H 4.721142 2.551192 4.517277 2.425970 1.986818 35 H 8.016625 2.593563 4.534792 6.083765 5.787700 36 H 3.753036 6.102642 2.208996 3.368145 3.633177 37 H 2.421021 9.124257 7.665421 5.199531 5.056583 38 H 4.384009 10.835731 8.799813 7.132098 7.007860 39 H 6.734830 12.824363 10.452365 9.407460 9.271528 40 H 7.131417 11.590197 8.212778 9.008863 8.943966 41 H 4.942082 9.313959 5.943856 6.566399 6.536917 42 H 4.922908 6.214561 2.327436 3.293059 4.054656 43 H 3.968052 6.627511 3.891376 2.490086 3.436593 6 7 8 9 10 6 N 0.000000 7 N 2.259058 0.000000 8 N 2.184281 1.351394 0.000000 9 N 7.974419 6.879038 6.040328 0.000000 10 N 15.541797 14.286090 13.536721 7.584294 0.000000 11 C 1.357510 1.316787 2.076760 7.940127 15.440284 12 C 1.315764 2.205701 1.345666 6.810284 14.351689 13 C 3.584025 2.421747 1.437812 4.703512 12.133331 14 C 4.255163 3.338894 2.455308 3.765424 11.340037 15 C 4.238833 3.165464 2.849662 4.616953 12.004316 16 C 4.108194 3.689565 3.427785 5.548009 12.853063 17 C 4.707683 4.247417 4.376303 6.592665 13.642735 18 C 5.415634 4.435742 4.862240 6.832541 13.612978 19 C 5.459034 3.961832 4.427996 6.114275 12.849286 20 C 4.904379 3.285438 3.448837 5.019307 12.063575 21 C 5.695825 4.534769 3.753685 2.374247 9.904367 22 C 6.711129 5.799140 4.863012 1.335828 8.877641 23 C 8.500435 7.970002 6.862316 2.299885 7.750569 24 C 8.871259 7.989277 7.030802 1.340654 6.842227 25 C 10.288750 9.284822 8.388583 2.432668 5.374178 26 C 11.309815 10.463006 9.482723 3.708864 4.818763 27 C 12.620551 11.673687 10.743530 4.846349 3.499142 28 C 13.000286 11.836959 11.030983 5.046268 2.586864 29 C 12.128728 10.814376 10.111318 4.202629 3.503085 30 C 10.761158 9.499701 8.763772 2.821338 4.821474 31 C 14.401256 13.182316 12.410044 6.442506 1.158718 32 H 2.145581 2.092183 3.114969 8.855551 16.307116 33 H 2.144345 3.227579 2.127810 6.642722 14.104942 34 H 3.952386 4.091137 3.570743 5.754520 13.085388 35 H 6.226164 5.333015 5.869399 7.741114 14.257548 36 H 6.175032 4.658856 4.145576 2.549082 9.697423 37 H 9.241418 8.880267 7.717137 3.332180 7.687865 38 H 11.177341 10.536518 9.463413 4.063950 5.616822 39 H 13.433201 12.585800 11.605107 5.807130 3.477492 40 H 12.606003 11.144344 10.552065 4.838509 3.483959 41 H 10.139810 8.737306 8.109674 2.454470 5.639452 42 H 4.200672 2.486263 2.045090 4.782475 11.975737 43 H 4.004790 3.236583 2.078591 4.666573 11.941979 11 12 13 14 15 11 C 0.000000 12 C 2.084437 0.000000 13 C 3.453467 2.515639 0.000000 14 C 4.237725 3.203301 1.543477 0.000000 15 C 3.952157 3.586316 2.540896 1.563297 0.000000 16 C 4.043191 3.696034 3.549630 2.561537 1.394291 17 C 4.429582 4.636979 4.679309 3.828358 2.392036 18 C 4.796921 5.408646 5.066557 4.355362 2.792459 19 C 4.665253 5.283159 4.387390 3.831263 2.395129 20 C 4.234389 4.445842 3.129584 2.573405 1.390431 21 C 5.580305 4.613976 2.510586 1.468524 2.417333 22 C 6.775532 5.533683 3.598684 2.560042 3.594718 23 C 8.821790 7.250450 5.670170 4.725814 5.816283 24 C 8.984308 7.651593 5.716978 4.780739 5.730663 25 C 10.335761 9.075547 7.033606 6.144004 6.998174 26 C 11.465524 10.062613 8.149824 7.277711 8.207145 27 C 12.719180 11.380234 9.382353 8.532077 9.396705 28 C 12.955132 11.800454 9.640576 8.811602 9.543920 29 C 11.972255 10.977197 8.722386 7.906699 8.531827 30 C 10.635146 9.606950 7.384521 6.537285 7.205949 31 C 14.322460 13.207098 11.011211 10.203709 10.894790 32 H 1.077018 3.123504 4.436190 5.183914 4.688830 33 H 3.141129 1.076057 2.845640 3.322474 4.000132 34 H 4.243373 3.474789 3.778441 2.786214 2.171969 35 H 5.570904 6.356619 6.137605 5.433727 3.870479 36 H 5.826135 5.203383 2.912030 2.183832 2.662874 37 H 9.667261 7.985403 6.581302 5.669855 6.774182 38 H 11.459794 9.910505 8.188069 7.323574 8.346718 39 H 13.599629 12.175470 10.260505 9.418780 10.327980 40 H 12.341198 11.502241 9.172466 8.397348 8.899923 41 H 9.906440 9.041954 6.746743 5.922042 6.466743 42 H 3.735410 3.332568 1.083584 2.172291 2.846590 43 H 4.123334 2.791412 1.088527 2.146697 3.470712 16 17 18 19 20 16 C 0.000000 17 C 1.383217 0.000000 18 C 2.426819 1.395005 0.000000 19 C 2.766458 2.370251 1.372861 0.000000 20 C 2.396520 2.732306 2.382478 1.360228 0.000000 21 C 3.540175 4.676339 4.974465 4.246738 2.979642 22 C 4.472482 5.646715 6.064587 5.451382 4.267679 23 C 6.403284 7.595962 8.191584 7.743789 6.631638 24 C 6.511704 7.599851 7.964663 7.351895 6.274555 25 C 7.810356 8.809215 9.052502 8.381432 7.380342 26 C 8.930982 9.965742 10.301860 9.698628 8.690053 27 C 10.150486 11.122292 11.366737 10.721600 9.768463 28 C 10.383726 11.254341 11.328009 10.592790 9.719230 29 C 9.443209 10.249895 10.209464 9.405235 8.572135 30 C 8.122272 8.986611 9.015263 8.227531 7.326578 31 C 11.740568 12.562998 12.574747 11.821488 10.999746 32 H 4.681333 4.777194 4.971351 4.923628 4.757697 33 H 4.033243 5.127073 6.056974 5.986680 5.063039 34 H 1.079101 2.123215 3.389754 3.843800 3.391025 35 H 3.388375 2.139210 1.084526 2.167361 3.379733 36 H 3.944283 4.863321 4.851977 3.891947 2.678764 37 H 7.254619 8.451215 9.125319 8.749273 7.655090 38 H 8.975665 10.078622 10.552821 10.035155 8.985253 39 H 11.031261 12.026964 12.331294 11.727433 10.763824 40 H 9.856143 10.565042 10.384204 9.518844 8.775198 41 H 7.454322 8.250894 8.166829 7.307636 6.443744 42 H 4.061336 5.011804 5.103531 4.177754 2.932276 43 H 4.392451 5.618053 6.104441 5.448474 4.159938 21 22 23 24 25 21 C 0.000000 22 C 1.382826 0.000000 23 C 3.793036 2.425034 0.000000 24 C 3.527406 2.222022 1.393115 0.000000 25 C 4.798575 3.597958 2.544308 1.468283 0.000000 26 C 6.015042 4.722031 3.012384 2.501616 1.397126 27 C 7.207962 5.974591 4.393093 3.767489 2.414540 28 C 7.398565 6.315926 5.202679 4.255386 2.787317 29 C 6.453387 5.531617 4.953050 3.747518 2.414461 30 C 5.091457 4.150597 3.779917 2.472142 1.397675 31 C 8.775956 7.728012 6.605694 5.683515 4.215462 32 H 6.484191 7.728417 9.833361 9.944573 11.271559 33 H 4.653199 5.332320 6.744770 7.321319 8.770743 34 H 3.867007 4.577251 6.213299 6.551023 7.915360 35 H 5.998910 7.045084 9.116411 8.856007 9.880028 36 H 1.080505 2.085884 4.455175 3.865677 4.915635 37 H 4.835816 3.483720 1.076972 2.223989 2.929048 38 H 6.196762 4.835501 2.706501 2.735155 2.157721 39 H 8.141763 6.862365 5.047390 4.641311 3.394985 40 H 6.931032 6.170198 5.894854 4.613006 3.395210 41 H 4.456864 3.756221 4.048090 2.657633 2.139977 42 H 2.695353 3.896861 6.108446 5.917587 7.108336 43 H 2.832606 3.576379 5.317497 5.502845 6.823003 26 27 28 29 30 26 C 0.000000 27 C 1.382035 0.000000 28 C 2.404001 1.397495 0.000000 29 C 2.783004 2.421319 1.397700 0.000000 30 C 2.410499 2.783389 2.404165 1.381727 0.000000 31 C 3.708797 2.445703 1.428147 2.448108 3.710288 32 H 12.435383 13.669022 13.850524 12.821034 11.501502 33 H 9.645806 10.994511 11.532417 10.818024 9.445474 34 H 8.921880 10.197375 10.571085 9.743370 8.401934 35 H 11.125227 12.142541 12.049065 10.913959 9.776236 36 H 6.239672 7.306166 7.292231 6.200656 4.906399 37 H 2.878592 4.208542 5.252180 5.286938 4.299238 38 H 1.080668 2.125146 3.377189 3.863581 3.396197 39 H 2.141969 1.080049 2.149792 3.398608 3.863415 40 H 3.863159 3.398522 2.149807 1.080178 2.141855 41 H 3.384334 3.863093 3.387746 2.141899 1.079801 42 H 8.305820 9.452751 9.564157 8.548780 7.265887 43 H 7.825867 9.078110 9.441939 8.634226 7.309175 31 32 33 34 35 31 C 0.000000 32 H 15.201165 0.000000 33 H 12.951884 4.152184 0.000000 34 H 11.955249 4.964254 3.560728 0.000000 35 H 13.251094 5.579643 7.024144 4.254083 0.000000 36 H 8.606782 6.629522 5.416629 4.505782 5.822569 37 H 6.582871 10.696237 7.375469 6.956321 10.033569 38 H 4.568866 12.464629 9.388444 8.837361 11.406355 39 H 2.663615 14.570585 11.724464 11.010626 13.108380 40 H 2.667043 13.135315 11.430806 10.256638 11.029512 41 H 4.586999 10.725040 8.990051 7.847400 8.914870 42 H 10.885325 4.574227 3.829846 4.517607 6.137536 43 H 10.816963 5.148439 2.784121 4.424753 7.181986 36 37 38 39 40 36 H 0.000000 37 H 5.529373 0.000000 38 H 6.592586 2.209890 0.000000 39 H 8.304801 4.652898 2.449317 0.000000 40 H 6.521685 6.307825 4.943704 4.288407 0.000000 41 H 4.095529 4.776707 4.284276 4.943136 2.476075 42 H 2.678931 7.081437 8.471528 10.381587 8.886875 43 H 3.385866 6.143139 7.773464 9.895079 9.165678 41 42 43 41 H 0.000000 42 H 6.528427 0.000000 43 H 6.793422 1.780319 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3366377 0.0584630 0.0557307 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.4822379903 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.4469920114 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-47478.chk" B after Tr= 0.000030 -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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 217. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 3306 2645. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 217. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2698 1704. Error on total polarization charges = 0.00602 SCF Done: E(RPW6B95D3) = -1756.79213802 A.U. after 5 cycles NFock= 5 Conv=0.44D-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 -0.000000574 -0.000000083 -0.000000184 2 9 -0.000000982 0.000001131 0.000000389 3 9 0.000000379 -0.000000180 -0.000000034 4 8 -0.000000838 -0.000000096 -0.000000229 5 1 -0.000000905 0.000000236 -0.000000074 6 7 -0.000001343 -0.000000485 -0.000000514 7 7 -0.000000518 -0.000000524 -0.000000409 8 7 -0.000000701 -0.000000596 -0.000000446 9 7 0.000000355 -0.000000081 0.000000026 10 7 0.000002023 0.000000133 0.000000510 11 6 -0.000000924 -0.000000468 -0.000000452 12 6 -0.000001179 -0.000000542 -0.000000543 13 6 -0.000000368 -0.000000589 -0.000000402 14 6 -0.000000401 -0.000000168 -0.000000108 15 6 -0.000000336 0.000000272 -0.000000003 16 6 -0.000000697 0.000000542 0.000000123 17 6 -0.000000636 0.000000760 0.000000302 18 6 -0.000000192 0.000000790 0.000000382 19 6 0.000000214 0.000000563 0.000000357 20 6 0.000000183 0.000000207 0.000000183 21 6 0.000000001 -0.000000131 -0.000000058 22 6 -0.000000019 -0.000000038 -0.000000069 23 6 -0.000000250 -0.000000031 -0.000000065 24 6 0.000000227 -0.000000019 0.000000064 25 6 0.000000619 0.000000008 0.000000125 26 6 0.000000518 0.000000003 0.000000126 27 6 0.000000884 0.000000062 0.000000207 28 6 0.000001348 0.000000076 0.000000320 29 6 0.000001437 0.000000048 0.000000368 30 6 0.000001067 0.000000052 0.000000281 31 6 0.000001736 0.000000078 0.000000365 32 1 -0.000000912 -0.000000446 -0.000000435 33 1 -0.000001396 -0.000000538 -0.000000587 34 1 -0.000001036 0.000000527 0.000000059 35 1 -0.000000146 0.000001121 0.000000540 36 1 0.000000366 -0.000000148 0.000000001 37 1 -0.000000430 -0.000000040 -0.000000095 38 1 0.000000167 -0.000000055 0.000000011 39 1 0.000000812 0.000000017 0.000000174 40 1 0.000001805 0.000000100 0.000000440 41 1 0.000001150 0.000000052 0.000000273 42 1 -0.000000020 -0.000000693 -0.000000373 43 1 -0.000000487 -0.000000824 -0.000000545 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002023 RMS 0.000000593 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 0.000000016 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= -2.27D-12 DEPred=-8.19D-12 R= 2.78D-01 Trust test= 2.78D-01 RLast= 6.89D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 ITU= 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 0 0 0 0 0 Eigenvalues --- 0.00118 0.00374 0.00562 0.00670 0.01092 Eigenvalues --- 0.01192 0.01448 0.01524 0.01620 0.01842 Eigenvalues --- 0.01854 0.01887 0.01987 0.02093 0.02122 Eigenvalues --- 0.02124 0.02156 0.02182 0.02189 0.02216 Eigenvalues --- 0.02229 0.02235 0.02254 0.02260 0.02309 Eigenvalues --- 0.02316 0.02379 0.02430 0.02508 0.02523 Eigenvalues --- 0.02589 0.03442 0.04340 0.05220 0.05444 Eigenvalues --- 0.05612 0.06220 0.06337 0.07063 0.07480 Eigenvalues --- 0.08066 0.08121 0.09301 0.12795 0.13340 Eigenvalues --- 0.15384 0.15740 0.15838 0.15917 0.15987 Eigenvalues --- 0.16002 0.16007 0.16011 0.16043 0.16127 Eigenvalues --- 0.16250 0.16658 0.19948 0.21680 0.22053 Eigenvalues --- 0.22840 0.23067 0.23343 0.23425 0.23656 Eigenvalues --- 0.23944 0.24360 0.24790 0.24909 0.24939 Eigenvalues --- 0.25208 0.25849 0.25875 0.26305 0.26692 Eigenvalues --- 0.27597 0.31336 0.33003 0.34352 0.34673 Eigenvalues --- 0.34937 0.35396 0.35500 0.35800 0.35862 Eigenvalues --- 0.35884 0.35951 0.35999 0.36098 0.36286 Eigenvalues --- 0.36454 0.36566 0.37041 0.38380 0.39857 Eigenvalues --- 0.40607 0.41202 0.41747 0.42306 0.43012 Eigenvalues --- 0.43751 0.44637 0.45067 0.46122 0.46270 Eigenvalues --- 0.46810 0.47257 0.47452 0.47828 0.49460 Eigenvalues --- 0.49959 0.51695 0.52344 0.52817 0.53536 Eigenvalues --- 0.53623 0.54434 0.54755 0.56347 0.57064 Eigenvalues --- 0.60987 0.67491 1.28703 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 119 118 117 116 115 114 113 112 111 110 RFO step: Lambda=-4.23525930D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.17850229D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002132 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34424 0.00000 0.00000 0.00000 0.00000 3.34424 R2 3.19374 0.00000 0.00000 0.00000 0.00000 3.19374 R3 2.53761 -0.00000 0.00000 -0.00000 -0.00000 2.53761 R4 2.57882 -0.00000 0.00000 -0.00000 -0.00000 2.57882 R5 1.82276 -0.00000 0.00000 0.00000 0.00000 1.82276 R6 2.66387 0.00000 0.00000 -0.00000 -0.00000 2.66387 R7 2.56532 0.00000 0.00000 0.00000 0.00000 2.56532 R8 2.48643 -0.00000 0.00000 -0.00000 -0.00000 2.48643 R9 2.55376 0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48837 -0.00000 0.00000 -0.00000 -0.00000 2.48837 R11 2.54294 -0.00000 0.00000 0.00000 0.00000 2.54294 R12 2.71707 -0.00000 0.00000 -0.00000 -0.00000 2.71707 R13 2.52435 -0.00000 0.00000 0.00000 0.00000 2.52435 R14 2.53347 0.00000 0.00000 -0.00000 -0.00000 2.53347 R15 2.18966 0.00000 0.00000 0.00000 0.00000 2.18966 R16 2.03527 0.00000 0.00000 -0.00000 -0.00000 2.03527 R17 2.03345 -0.00000 0.00000 -0.00000 -0.00000 2.03345 R18 2.91675 0.00000 0.00000 0.00000 0.00000 2.91675 R19 2.04768 0.00000 0.00000 0.00000 0.00000 2.04768 R20 2.05702 -0.00000 0.00000 -0.00000 -0.00000 2.05702 R21 2.95420 0.00000 0.00000 0.00000 0.00000 2.95420 R22 2.77511 -0.00000 0.00000 -0.00000 -0.00000 2.77511 R23 2.63483 0.00000 0.00000 -0.00000 -0.00000 2.63483 R24 2.62753 -0.00000 0.00000 -0.00000 -0.00000 2.62753 R25 2.61390 -0.00000 0.00000 -0.00000 -0.00000 2.61390 R26 2.03921 0.00000 0.00000 0.00000 0.00000 2.03921 R27 2.63618 0.00000 0.00000 -0.00000 -0.00000 2.63618 R28 2.59433 0.00000 0.00000 0.00000 0.00000 2.59433 R29 2.04946 0.00000 0.00000 0.00000 0.00000 2.04946 R30 2.57046 -0.00000 0.00000 -0.00000 -0.00000 2.57046 R31 2.61316 -0.00000 0.00000 -0.00000 -0.00000 2.61316 R32 2.04186 -0.00000 0.00000 -0.00000 -0.00000 2.04186 R33 2.63261 0.00000 0.00000 -0.00000 -0.00000 2.63261 R34 2.03518 0.00000 0.00000 0.00000 0.00000 2.03518 R35 2.77465 -0.00000 0.00000 -0.00000 -0.00000 2.77465 R36 2.64018 0.00000 0.00000 -0.00000 -0.00000 2.64018 R37 2.64122 -0.00000 0.00000 -0.00000 -0.00000 2.64122 R38 2.61167 -0.00000 0.00000 -0.00000 -0.00000 2.61167 R39 2.04217 0.00000 0.00000 0.00000 0.00000 2.04217 R40 2.64088 -0.00000 0.00000 -0.00000 -0.00000 2.64088 R41 2.04100 -0.00000 0.00000 -0.00000 -0.00000 2.04100 R42 2.64127 -0.00000 0.00000 -0.00000 -0.00000 2.64127 R43 2.69881 -0.00000 0.00000 -0.00000 -0.00000 2.69881 R44 2.61109 -0.00000 0.00000 -0.00000 -0.00000 2.61109 R45 2.04124 -0.00000 0.00000 -0.00000 -0.00000 2.04124 R46 2.04053 0.00000 0.00000 0.00000 0.00000 2.04053 A1 1.55286 0.00000 0.00000 0.00000 0.00000 1.55286 A2 1.89948 -0.00000 0.00000 -0.00000 -0.00000 1.89948 A3 1.78828 0.00000 0.00000 0.00000 0.00000 1.78828 A4 1.78391 -0.00000 0.00000 -0.00000 -0.00000 1.78391 A5 1.91521 0.00000 0.00000 0.00000 0.00000 1.91521 A6 2.10281 0.00000 0.00000 -0.00000 -0.00000 2.10281 A7 2.25650 -0.00000 0.00000 -0.00000 -0.00000 2.25650 A8 1.95894 0.00000 0.00000 -0.00000 -0.00000 1.95894 A9 2.01197 -0.00000 0.00000 -0.00000 -0.00000 2.01197 A10 2.15007 0.00000 0.00000 0.00000 0.00000 2.15007 A11 2.12112 0.00000 0.00000 -0.00000 -0.00000 2.12112 A12 1.92524 -0.00000 0.00000 -0.00000 -0.00000 1.92524 A13 2.21875 0.00000 0.00000 -0.00000 -0.00000 2.21875 A14 2.13919 0.00000 0.00000 0.00000 0.00000 2.13919 A15 1.93450 -0.00000 0.00000 -0.00000 -0.00000 1.93450 A16 1.87756 0.00000 0.00000 0.00000 0.00000 1.87756 A17 1.91910 -0.00000 0.00000 -0.00000 -0.00000 1.91910 A18 1.92570 0.00000 0.00000 -0.00000 -0.00000 1.92570 A19 1.88581 0.00000 0.00000 -0.00000 -0.00000 1.88581 A20 1.92151 -0.00000 0.00000 0.00000 0.00000 1.92151 A21 1.83263 -0.00000 0.00000 -0.00000 -0.00000 1.83263 A22 1.94308 0.00000 0.00000 -0.00000 -0.00000 1.94308 A23 1.95931 -0.00000 0.00000 0.00000 0.00000 1.95931 A24 1.91532 -0.00000 0.00000 -0.00000 -0.00000 1.91532 A25 1.97051 0.00000 0.00000 -0.00000 -0.00000 1.97051 A26 1.84494 0.00000 0.00000 0.00000 0.00000 1.84494 A27 2.09276 0.00000 0.00000 -0.00000 -0.00000 2.09276 A28 2.11351 -0.00000 0.00000 0.00000 0.00000 2.11351 A29 2.07288 0.00000 0.00000 0.00000 0.00000 2.07288 A30 2.07531 0.00000 0.00000 0.00000 0.00000 2.07531 A31 2.13493 -0.00000 0.00000 -0.00000 -0.00000 2.13493 A32 2.07045 -0.00000 0.00000 0.00000 0.00000 2.07045 A33 2.06678 0.00000 0.00000 0.00000 0.00000 2.06678 A34 2.08972 0.00000 0.00000 0.00000 0.00000 2.08972 A35 2.12474 -0.00000 0.00000 -0.00000 -0.00000 2.12474 A36 2.05626 0.00000 0.00000 -0.00000 -0.00000 2.05626 A37 2.07205 0.00000 0.00000 0.00000 0.00000 2.07205 A38 2.15264 -0.00000 0.00000 -0.00000 -0.00000 2.15264 A39 2.11738 -0.00000 0.00000 0.00000 0.00000 2.11738 A40 2.05698 0.00000 0.00000 0.00000 0.00000 2.05698 A41 2.11133 -0.00000 0.00000 -0.00000 -0.00000 2.11133 A42 2.11337 0.00000 0.00000 -0.00000 -0.00000 2.11337 A43 2.22921 -0.00000 0.00000 0.00000 0.00000 2.22921 A44 2.04357 0.00000 0.00000 -0.00000 -0.00000 2.04357 A45 2.01020 0.00000 0.00000 0.00000 0.00000 2.01020 A46 1.96628 -0.00000 0.00000 -0.00000 -0.00000 1.96628 A47 2.19193 -0.00000 0.00000 0.00000 0.00000 2.19193 A48 2.12377 0.00000 0.00000 -0.00000 -0.00000 2.12377 A49 1.94758 -0.00000 0.00000 -0.00000 -0.00000 1.94758 A50 2.10236 0.00000 0.00000 0.00000 0.00000 2.10236 A51 2.23321 0.00000 0.00000 -0.00000 -0.00000 2.23321 A52 1.99908 -0.00000 0.00000 0.00000 0.00000 1.99908 A53 2.09328 0.00000 0.00000 0.00000 0.00000 2.09328 A54 2.19076 -0.00000 0.00000 -0.00000 -0.00000 2.19076 A55 2.12246 -0.00000 0.00000 -0.00000 -0.00000 2.12246 A56 2.08037 0.00000 0.00000 0.00000 0.00000 2.08037 A57 2.08036 -0.00000 0.00000 0.00000 0.00000 2.08036 A58 2.10554 -0.00000 0.00000 -0.00000 -0.00000 2.10554 A59 2.10442 0.00000 0.00000 -0.00000 -0.00000 2.10442 A60 2.07321 0.00000 0.00000 0.00000 0.00000 2.07321 A61 2.08986 0.00000 0.00000 -0.00000 -0.00000 2.08986 A62 2.10170 -0.00000 0.00000 0.00000 0.00000 2.10170 A63 2.09162 0.00000 0.00000 0.00000 0.00000 2.09162 A64 2.09527 0.00000 0.00000 0.00000 0.00000 2.09527 A65 2.09238 -0.00000 0.00000 -0.00000 -0.00000 2.09238 A66 2.09554 -0.00000 0.00000 -0.00000 -0.00000 2.09554 A67 2.09022 0.00000 0.00000 -0.00000 -0.00000 2.09022 A68 2.09117 0.00000 0.00000 0.00000 0.00000 2.09117 A69 2.10179 -0.00000 0.00000 0.00000 0.00000 2.10179 A70 2.10512 -0.00000 0.00000 -0.00000 -0.00000 2.10512 A71 2.07568 0.00000 0.00000 0.00000 0.00000 2.07568 A72 2.10239 0.00000 0.00000 0.00000 0.00000 2.10239 A73 3.14039 -0.00000 0.00000 -0.00000 -0.00000 3.14039 A74 3.14133 0.00000 0.00000 -0.00000 -0.00000 3.14133 D1 -0.00331 -0.00000 0.00000 -0.00000 -0.00000 -0.00331 D2 3.08612 -0.00000 0.00000 -0.00000 -0.00000 3.08612 D3 -0.00231 0.00000 0.00000 -0.00000 -0.00000 -0.00231 D4 3.13036 0.00000 0.00000 -0.00000 -0.00000 3.13036 D5 -2.86311 0.00000 0.00000 0.00000 0.00000 -2.86311 D6 -0.79163 -0.00000 0.00000 -0.00000 -0.00000 -0.79163 D7 1.27285 0.00000 0.00000 0.00000 0.00000 1.27286 D8 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0.00000 0.00000 0.00822 D27 -3.08352 0.00000 0.00000 0.00000 0.00000 -3.08352 D28 -0.01022 -0.00000 0.00000 -0.00000 -0.00000 -0.01022 D29 -3.14069 -0.00000 0.00000 0.00000 0.00000 -3.14069 D30 1.21083 -0.00000 0.00000 -0.00000 -0.00000 1.21083 D31 -0.87924 -0.00000 0.00000 -0.00000 -0.00000 -0.87924 D32 -2.93236 -0.00000 0.00000 -0.00000 -0.00000 -2.93236 D33 -2.99446 0.00000 0.00000 -0.00000 -0.00000 -2.99446 D34 1.19865 -0.00000 0.00000 -0.00000 -0.00000 1.19865 D35 -0.85447 -0.00000 0.00000 -0.00000 -0.00000 -0.85447 D36 -0.89297 0.00000 0.00000 -0.00000 -0.00000 -0.89297 D37 -2.98304 -0.00000 0.00000 -0.00000 -0.00000 -2.98304 D38 1.24702 0.00000 0.00000 -0.00000 -0.00000 1.24702 D39 -0.07081 0.00000 0.00000 -0.00000 -0.00000 -0.07081 D40 -3.11477 0.00000 0.00000 -0.00000 -0.00000 -3.11477 D41 1.95042 -0.00000 0.00000 -0.00000 -0.00000 1.95042 D42 -1.09354 -0.00000 0.00000 -0.00000 -0.00000 -1.09354 D43 -2.20289 -0.00000 0.00000 -0.00000 -0.00000 -2.20289 D44 1.03634 0.00000 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-3.13603 D63 -3.10264 -0.00000 0.00000 -0.00000 -0.00000 -3.10264 D64 0.10828 0.00000 0.00000 -0.00000 -0.00000 0.10828 D65 0.10687 -0.00000 0.00000 -0.00000 -0.00000 0.10687 D66 -2.96539 -0.00000 0.00000 -0.00000 -0.00000 -2.96539 D67 -0.04617 0.00000 0.00000 0.00000 0.00000 -0.04617 D68 3.02264 0.00000 0.00000 0.00000 0.00000 3.02264 D69 3.03001 0.00000 0.00000 0.00000 0.00000 3.03001 D70 -0.05150 -0.00000 0.00000 0.00000 0.00000 -0.05150 D71 0.09394 0.00000 0.00000 -0.00000 -0.00000 0.09394 D72 -3.10423 0.00000 0.00000 -0.00000 -0.00000 -3.10423 D73 -3.07043 0.00000 0.00000 0.00000 0.00000 -3.07043 D74 0.01459 0.00000 0.00000 -0.00000 -0.00000 0.01459 D75 0.00762 -0.00000 0.00000 0.00000 0.00000 0.00763 D76 3.13738 -0.00000 0.00000 -0.00000 -0.00000 3.13737 D77 -3.12421 0.00000 0.00000 0.00000 0.00000 -3.12421 D78 0.00554 0.00000 0.00000 0.00000 0.00000 0.00554 D79 -3.06108 0.00000 0.00000 0.00003 0.00003 -3.06104 D80 0.08036 0.00000 0.00000 0.00003 0.00003 0.08040 D81 0.09295 0.00000 0.00000 0.00004 0.00004 0.09298 D82 -3.04880 0.00000 0.00000 0.00003 0.00003 -3.04876 D83 -3.13844 -0.00000 0.00000 0.00000 0.00000 -3.13844 D84 0.01037 0.00000 0.00000 0.00000 0.00000 0.01038 D85 0.00330 -0.00000 0.00000 0.00000 0.00000 0.00331 D86 -3.13107 0.00000 0.00000 0.00000 0.00000 -3.13107 D87 3.13867 -0.00000 0.00000 -0.00000 -0.00000 3.13867 D88 -0.00176 0.00000 0.00000 -0.00000 -0.00000 -0.00176 D89 -0.00307 -0.00000 0.00000 -0.00000 -0.00000 -0.00307 D90 3.13969 0.00000 0.00000 -0.00000 -0.00000 3.13968 D91 -0.00119 0.00000 0.00000 -0.00000 -0.00000 -0.00119 D92 -3.14033 0.00000 0.00000 0.00000 0.00000 -3.14033 D93 3.13331 -0.00000 0.00000 -0.00000 -0.00000 3.13330 D94 -0.00583 -0.00000 0.00000 -0.00000 -0.00000 -0.00583 D95 -0.00119 -0.00000 0.00000 -0.00000 -0.00000 -0.00119 D96 3.14154 -0.00000 0.00000 -0.00000 -0.00000 3.14154 D97 3.13796 -0.00000 0.00000 -0.00000 -0.00000 3.13796 D98 -0.00250 -0.00000 0.00000 -0.00000 -0.00000 -0.00250 D99 0.00142 -0.00000 0.00000 0.00000 0.00000 0.00142 D100 -3.14100 -0.00000 0.00000 0.00000 0.00000 -3.14100 D101 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D102 -0.00054 -0.00000 0.00000 -0.00000 -0.00000 -0.00054 D103 0.00073 0.00000 0.00000 0.00000 0.00000 0.00073 D104 3.14114 -0.00000 0.00000 0.00000 0.00000 3.14114 D105 -3.14003 0.00000 0.00000 0.00000 0.00000 -3.14003 D106 0.00038 -0.00000 0.00000 0.00000 0.00000 0.00038 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 0.000021 0.000004 NO Predicted change in Energy=-3.424286D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230413 5.330083 7.763596 2 9 0 -0.203578 7.355444 1.467813 3 9 0 3.054942 10.102379 4.835543 4 8 0 2.795736 5.892481 5.092399 5 1 0 1.848576 5.713665 5.056486 6 7 0 4.825372 6.250005 1.486284 7 7 0 4.794782 8.246438 2.543004 8 7 0 4.713261 7.233235 3.433531 9 7 0 1.924306 7.702738 8.770838 10 7 0 -0.168174 9.200034 15.905343 11 6 0 4.864258 7.603932 1.395709 12 6 0 4.719664 6.055146 2.783238 13 6 0 4.478085 7.503262 4.826040 14 6 0 2.992690 7.285279 5.184377 15 6 0 2.086296 8.055943 4.170264 16 6 0 1.291248 7.347101 3.270548 17 6 0 0.557318 8.048044 2.330699 18 6 0 0.529610 9.442654 2.312419 19 6 0 1.357728 10.111262 3.179559 20 6 0 2.141007 9.441476 4.067298 21 6 0 2.641611 7.810410 6.510102 22 6 0 2.259314 7.094468 7.629692 23 6 0 1.765542 5.490817 9.380487 24 6 0 1.654978 6.829082 9.751420 25 6 0 1.266451 7.316553 11.080809 26 6 0 1.070489 6.442319 12.152851 27 6 0 0.701267 6.922708 13.394995 28 6 0 0.523252 8.296110 13.582260 29 6 0 0.719684 9.179043 12.516704 30 6 0 1.088478 8.688655 11.278689 31 6 0 0.141666 8.795876 14.864535 32 1 0 4.952244 8.129947 0.460010 33 1 0 4.647775 5.110988 3.294408 34 1 0 1.281008 6.268629 3.235133 35 1 0 -0.185309 9.941277 1.667079 36 1 0 2.660967 8.883476 6.635187 37 1 0 1.585617 4.618595 9.986064 38 1 0 1.211464 5.378271 12.027274 39 1 0 0.551860 6.243780 14.221579 40 1 0 0.581578 10.239927 12.665828 41 1 0 1.242801 9.360571 10.447615 42 1 0 4.763427 8.531813 5.012636 43 1 0 5.075296 6.832086 5.440657 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.047218 0.000000 3 F 5.659342 5.431870 0.000000 4 O 2.787682 4.926842 4.225684 0.000000 5 H 2.760684 4.448073 4.556857 0.964561 0.000000 6 N 6.854540 5.149046 5.403032 4.153470 4.679244 7 N 6.506588 5.189750 3.424514 4.004586 4.627382 8 N 5.341908 5.296630 3.598284 2.868164 3.626224 9 N 2.595714 7.614636 4.745858 4.191340 4.214090 10 N 9.328333 14.554932 11.564739 11.689501 11.572370 11 C 7.256549 5.074436 4.620424 4.568737 5.105755 12 C 5.614806 5.259223 4.833565 3.010014 3.677964 13 C 4.289985 5.763463 2.963248 2.344325 3.189057 14 C 3.325090 4.902439 2.839298 1.409658 1.948159 15 C 4.512551 3.610743 2.359825 2.456462 2.515585 16 C 5.013768 2.341886 3.626484 2.774625 2.483607 17 C 6.301026 1.342844 4.090558 4.157397 3.813999 18 C 7.037138 2.367988 3.630247 5.046518 4.814035 19 C 6.680916 3.600317 2.371265 4.850251 4.806521 20 C 5.529391 4.075037 1.364650 3.751648 3.867891 21 C 2.809333 5.807476 2.868469 2.389997 2.671749 22 C 1.769695 6.640987 4.181845 2.858387 2.949019 23 C 1.690052 8.364489 6.601937 4.428355 4.330535 24 C 2.555302 8.505847 6.069615 4.887231 4.829496 25 C 3.984870 9.724824 7.068442 6.342534 6.261037 26 C 4.674190 10.799402 8.418853 7.288949 7.175984 27 C 6.048752 11.969281 9.429439 8.624457 8.503459 28 C 6.750449 12.172632 9.283163 9.111496 9.006349 29 C 6.299908 11.236367 8.081226 8.380441 8.302897 30 C 4.993987 9.984997 6.883294 7.000250 6.938597 31 C 8.172999 13.478360 10.524961 10.534155 10.421678 32 H 8.281906 5.310181 5.160962 5.578154 6.049692 33 H 5.085792 5.648864 5.461337 2.696952 3.362091 34 H 4.721145 2.551192 4.517277 2.425969 1.986818 35 H 8.016629 2.593563 4.534792 6.083765 5.787700 36 H 3.753036 6.102643 2.208996 3.368145 3.633177 37 H 2.421021 9.124263 7.665421 5.199532 5.056586 38 H 4.384009 10.835764 8.799807 7.132098 7.007873 39 H 6.734829 12.824392 10.452362 9.407460 9.271538 40 H 7.131416 11.590179 8.212783 9.008862 8.943959 41 H 4.942082 9.313935 5.943862 6.566399 6.536907 42 H 4.922906 6.214560 2.327437 3.293059 4.054656 43 H 3.968049 6.627511 3.891377 2.490086 3.436593 6 7 8 9 10 6 N 0.000000 7 N 2.259058 0.000000 8 N 2.184281 1.351394 0.000000 9 N 7.974419 6.879038 6.040327 0.000000 10 N 15.541797 14.286090 13.536721 7.584295 0.000000 11 C 1.357510 1.316787 2.076760 7.940126 15.440284 12 C 1.315764 2.205701 1.345666 6.810282 14.351687 13 C 3.584025 2.421747 1.437812 4.703510 12.133331 14 C 4.255163 3.338894 2.455308 3.765424 11.340038 15 C 4.238832 3.165464 2.849662 4.616955 12.004318 16 C 4.108193 3.689563 3.427784 5.548012 12.853067 17 C 4.707682 4.247415 4.376302 6.592669 13.642741 18 C 5.415633 4.435741 4.862239 6.832545 13.612985 19 C 5.459033 3.961832 4.427996 6.114278 12.849291 20 C 4.904379 3.285439 3.448838 5.019309 12.063579 21 C 5.695825 4.534769 3.753685 2.374247 9.904368 22 C 6.711128 5.799140 4.863011 1.335828 8.877641 23 C 8.500433 7.970001 6.862314 2.299885 7.750567 24 C 8.871257 7.989276 7.030800 1.340654 6.842227 25 C 10.288749 9.284821 8.388581 2.432668 5.374177 26 C 11.309809 10.462999 9.482714 3.708863 4.818763 27 C 12.620546 11.673681 10.743523 4.846349 3.499141 28 C 13.000285 11.836959 11.030982 5.046268 2.586864 29 C 12.128731 10.814382 10.111323 4.202631 3.503085 30 C 10.761162 9.499707 8.763778 2.821340 4.821474 31 C 14.401255 13.182317 12.410043 6.442507 1.158718 32 H 2.145581 2.092183 3.114969 8.855551 16.307117 33 H 2.144345 3.227579 2.127810 6.642721 14.104940 34 H 3.952384 4.091135 3.570741 5.754523 13.085392 35 H 6.226162 5.333013 5.869398 7.741119 14.257556 36 H 6.175032 4.658856 4.145577 2.549081 9.697425 37 H 9.241416 8.880266 7.717136 3.332180 7.687863 38 H 11.177331 10.536504 9.463397 4.063947 5.616822 39 H 13.433193 12.585791 11.605096 5.807128 3.477492 40 H 12.606009 11.144355 10.552076 4.838511 3.483958 41 H 10.139818 8.737319 8.109687 2.454474 5.639452 42 H 4.200672 2.486263 2.045090 4.782474 11.975737 43 H 4.004790 3.236583 2.078591 4.666571 11.941977 11 12 13 14 15 11 C 0.000000 12 C 2.084437 0.000000 13 C 3.453467 2.515639 0.000000 14 C 4.237725 3.203301 1.543477 0.000000 15 C 3.952156 3.586315 2.540896 1.563297 0.000000 16 C 4.043189 3.696032 3.549630 2.561537 1.394291 17 C 4.429579 4.636978 4.679308 3.828358 2.392036 18 C 4.796919 5.408645 5.066556 4.355362 2.792459 19 C 4.665252 5.283159 4.387390 3.831263 2.395129 20 C 4.234389 4.445842 3.129584 2.573405 1.390431 21 C 5.580305 4.613976 2.510585 1.468524 2.417334 22 C 6.775531 5.533682 3.598683 2.560042 3.594720 23 C 8.821789 7.250448 5.670168 4.725814 5.816285 24 C 8.984307 7.651591 5.716976 4.780739 5.730665 25 C 10.335761 9.075545 7.033604 6.144004 6.998176 26 C 11.465518 10.062605 8.149814 7.277710 8.207151 27 C 12.719175 11.380227 9.382344 8.532076 9.396711 28 C 12.955132 11.800452 9.640575 8.811602 9.543922 29 C 11.972259 10.977201 8.722393 7.906701 8.531826 30 C 10.635151 9.606955 7.384529 6.537287 7.205947 31 C 14.322460 13.207097 11.011210 10.203709 10.894793 32 H 1.077018 3.123504 4.436190 5.183914 4.688829 33 H 3.141129 1.076057 2.845640 3.322474 4.000132 34 H 4.243371 3.474787 3.778440 2.786214 2.171969 35 H 5.570902 6.356617 6.137605 5.433727 3.870479 36 H 5.826135 5.203383 2.912030 2.183832 2.662874 37 H 9.667260 7.985402 6.581301 5.669855 6.774184 38 H 11.459783 9.910491 8.188050 7.323570 8.346728 39 H 13.599622 12.175460 10.260491 9.418778 10.327989 40 H 12.341207 11.502249 9.172479 8.397351 8.899919 41 H 9.906449 9.041963 6.746760 5.922045 6.466736 42 H 3.735410 3.332568 1.083584 2.172291 2.846590 43 H 4.123334 2.791412 1.088527 2.146697 3.470712 16 17 18 19 20 16 C 0.000000 17 C 1.383217 0.000000 18 C 2.426819 1.395005 0.000000 19 C 2.766457 2.370251 1.372861 0.000000 20 C 2.396520 2.732307 2.382478 1.360228 0.000000 21 C 3.540176 4.676340 4.974466 4.246739 2.979643 22 C 4.472484 5.646718 6.064590 5.451384 4.267680 23 C 6.403288 7.595967 8.191589 7.743792 6.631641 24 C 6.511708 7.599856 7.964669 7.351898 6.274557 25 C 7.810360 8.809220 9.052508 8.381436 7.380344 26 C 8.930995 9.965759 10.301876 9.698639 8.690058 27 C 10.150498 11.122308 11.366754 10.721611 9.768468 28 C 10.383730 11.254346 11.328015 10.592795 9.719233 29 C 9.443204 10.249889 10.209459 9.405233 8.572135 30 C 8.122267 8.986603 9.015257 8.227527 7.326576 31 C 11.740572 12.563003 12.574754 11.821493 10.999749 32 H 4.681331 4.777192 4.971349 4.923627 4.757698 33 H 4.033242 5.127072 6.056973 5.986680 5.063040 34 H 1.079101 2.123215 3.389754 3.843800 3.391025 35 H 3.388375 2.139210 1.084526 2.167361 3.379733 36 H 3.944284 4.863322 4.851978 3.891947 2.678764 37 H 7.254623 8.451221 9.125324 8.749276 7.655092 38 H 8.975684 10.078648 10.552845 10.035171 8.985261 39 H 11.031278 12.026987 12.331317 11.727448 10.763832 40 H 9.856133 10.565028 10.384191 9.518837 8.775196 41 H 7.454308 8.250875 8.166811 7.307625 6.443739 42 H 4.061335 5.011803 5.103530 4.177753 2.932276 43 H 4.392451 5.618052 6.104441 5.448474 4.159938 21 22 23 24 25 21 C 0.000000 22 C 1.382826 0.000000 23 C 3.793036 2.425034 0.000000 24 C 3.527406 2.222022 1.393115 0.000000 25 C 4.798575 3.597958 2.544307 1.468283 0.000000 26 C 6.015041 4.722030 3.012384 2.501616 1.397126 27 C 7.207961 5.974590 4.393093 3.767488 2.414540 28 C 7.398565 6.315926 5.202677 4.255386 2.787317 29 C 6.453389 5.531618 4.953049 3.747518 2.414461 30 C 5.091460 4.150599 3.779915 2.472142 1.397675 31 C 8.775957 7.728012 6.605692 5.683514 4.215462 32 H 6.484191 7.728417 9.833361 9.944572 11.271559 33 H 4.653199 5.332319 6.744767 7.321317 8.770741 34 H 3.867008 4.577253 6.213303 6.551027 7.915364 35 H 5.998912 7.045088 9.116418 8.856014 9.880035 36 H 1.080505 2.085884 4.455175 3.865676 4.915635 37 H 4.835817 3.483720 1.076972 2.223988 2.929046 38 H 6.196758 4.835499 2.706502 2.735155 2.157721 39 H 8.141761 6.862364 5.047390 4.641311 3.394985 40 H 6.931035 6.170200 5.894852 4.613006 3.395210 41 H 4.456869 3.756223 4.048088 2.657633 2.139977 42 H 2.695353 3.896860 6.108444 5.917585 7.108334 43 H 2.832605 3.576377 5.317493 5.502841 6.822999 26 27 28 29 30 26 C 0.000000 27 C 1.382035 0.000000 28 C 2.404001 1.397495 0.000000 29 C 2.783004 2.421319 1.397700 0.000000 30 C 2.410499 2.783389 2.404165 1.381727 0.000000 31 C 3.708796 2.445703 1.428146 2.448107 3.710288 32 H 12.435378 13.669018 13.850524 12.821039 11.501507 33 H 9.645798 10.994503 11.532414 10.818027 9.445477 34 H 8.921893 10.197387 10.571088 9.743365 8.401928 35 H 11.125248 12.142561 12.049073 10.913954 9.776229 36 H 6.239670 7.306164 7.292232 6.200660 4.906403 37 H 2.878592 4.208541 5.252177 5.286934 4.299235 38 H 1.080668 2.125146 3.377189 3.863582 3.396197 39 H 2.141969 1.080049 2.149792 3.398608 3.863415 40 H 3.863159 3.398522 2.149807 1.080178 2.141855 41 H 3.384334 3.863093 3.387746 2.141900 1.079801 42 H 8.305807 9.452740 9.564156 8.548789 7.265898 43 H 7.825851 9.078096 9.441937 8.634235 7.309185 31 32 33 34 35 31 C 0.000000 32 H 15.201166 0.000000 33 H 12.951882 4.152184 0.000000 34 H 11.955252 4.964251 3.560726 0.000000 35 H 13.251102 5.579640 7.024143 4.254083 0.000000 36 H 8.606783 6.629522 5.416629 4.505782 5.822570 37 H 6.582868 10.696237 7.375467 6.956326 10.033576 38 H 4.568867 12.464620 9.388430 8.837381 11.406386 39 H 2.663615 14.570579 11.724453 11.010643 13.108408 40 H 2.667043 13.135323 11.430812 10.256627 11.029496 41 H 4.586999 10.725048 8.990060 7.847385 8.914849 42 H 10.885325 4.574227 3.829846 4.517606 6.137535 43 H 10.816961 5.148439 2.784121 4.424753 7.181986 36 37 38 39 40 36 H 0.000000 37 H 5.529373 0.000000 38 H 6.592581 2.209895 0.000000 39 H 8.304798 4.652899 2.449318 0.000000 40 H 6.521691 6.307821 4.943704 4.288407 0.000000 41 H 4.095537 4.776703 4.284276 4.943136 2.476075 42 H 2.678932 7.081436 8.471506 10.381571 8.886892 43 H 3.385866 6.143137 7.773436 9.895058 9.165696 41 42 43 41 H 0.000000 42 H 6.528449 0.000000 43 H 6.793445 1.780319 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3366379 0.0584630 0.0557306 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.4821696420 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.4469236621 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-47478.chk" B after Tr= -0.000030 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= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 731. Iteration 1 A*A^-1 deviation from orthogonality is 1.91D-15 for 2331 1824. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 731. Iteration 1 A^-1*A deviation from orthogonality is 2.58D-15 for 2428 2205. Error on total polarization charges = 0.00602 SCF Done: E(RPW6B95D3) = -1756.79213802 A.U. after 5 cycles NFock= 5 Conv=0.73D-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 -0.000000591 -0.000000091 -0.000000166 2 9 -0.000000988 0.000001119 0.000000382 3 9 0.000000489 -0.000000134 0.000000041 4 8 -0.000000840 -0.000000080 -0.000000186 5 1 -0.000000923 0.000000211 -0.000000054 6 7 -0.000001409 -0.000000465 -0.000000573 7 7 -0.000000531 -0.000000564 -0.000000410 8 7 -0.000000732 -0.000000564 -0.000000442 9 7 0.000000353 -0.000000022 0.000000018 10 7 0.000002025 0.000000129 0.000000493 11 6 -0.000000866 -0.000000476 -0.000000449 12 6 -0.000001109 -0.000000519 -0.000000528 13 6 -0.000000415 -0.000000605 -0.000000393 14 6 -0.000000361 -0.000000087 -0.000000192 15 6 -0.000000304 0.000000153 0.000000091 16 6 -0.000000669 0.000000532 0.000000132 17 6 -0.000000622 0.000000877 0.000000287 18 6 -0.000000169 0.000000837 0.000000439 19 6 0.000000119 0.000000493 0.000000236 20 6 0.000000075 0.000000178 0.000000115 21 6 0.000000003 -0.000000138 -0.000000127 22 6 -0.000000054 -0.000000096 0.000000033 23 6 -0.000000224 -0.000000046 -0.000000118 24 6 0.000000232 -0.000000049 0.000000056 25 6 0.000000610 0.000000006 0.000000130 26 6 0.000000525 -0.000000022 0.000000080 27 6 0.000000867 0.000000011 0.000000206 28 6 0.000001344 0.000000060 0.000000329 29 6 0.000001456 0.000000104 0.000000352 30 6 0.000001098 0.000000032 0.000000229 31 6 0.000001714 0.000000114 0.000000463 32 1 -0.000000918 -0.000000451 -0.000000434 33 1 -0.000001390 -0.000000547 -0.000000581 34 1 -0.000001043 0.000000528 0.000000060 35 1 -0.000000123 0.000001086 0.000000573 36 1 0.000000357 -0.000000125 0.000000011 37 1 -0.000000421 -0.000000026 -0.000000110 38 1 0.000000150 -0.000000045 0.000000010 39 1 0.000000797 0.000000010 0.000000183 40 1 0.000001813 0.000000123 0.000000449 41 1 0.000001165 0.000000058 0.000000273 42 1 -0.000000018 -0.000000684 -0.000000372 43 1 -0.000000476 -0.000000825 -0.000000535 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002025 RMS 0.000000593 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 0.000000018 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= -9.09D-13 DEPred=-3.42D-12 R= 2.66D-01 Trust test= 2.66D-01 RLast= 6.95D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 ITU= 0 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 0 0 0 0 Eigenvalues --- 0.00118 0.00374 0.00562 0.00670 0.01092 Eigenvalues --- 0.01192 0.01448 0.01524 0.01620 0.01842 Eigenvalues --- 0.01854 0.01887 0.01987 0.02093 0.02122 Eigenvalues --- 0.02124 0.02156 0.02182 0.02189 0.02216 Eigenvalues --- 0.02229 0.02235 0.02254 0.02260 0.02309 Eigenvalues --- 0.02316 0.02379 0.02430 0.02508 0.02523 Eigenvalues --- 0.02589 0.03442 0.04340 0.05220 0.05444 Eigenvalues --- 0.05612 0.06220 0.06337 0.07063 0.07480 Eigenvalues --- 0.08066 0.08121 0.09301 0.12795 0.13340 Eigenvalues --- 0.15384 0.15740 0.15838 0.15917 0.15987 Eigenvalues --- 0.16002 0.16007 0.16011 0.16043 0.16127 Eigenvalues --- 0.16250 0.16658 0.19948 0.21680 0.22053 Eigenvalues --- 0.22840 0.23067 0.23343 0.23425 0.23656 Eigenvalues --- 0.23944 0.24360 0.24790 0.24909 0.24939 Eigenvalues --- 0.25208 0.25849 0.25875 0.26305 0.26692 Eigenvalues --- 0.27597 0.31336 0.33003 0.34352 0.34673 Eigenvalues --- 0.34937 0.35396 0.35500 0.35800 0.35862 Eigenvalues --- 0.35884 0.35951 0.35999 0.36098 0.36286 Eigenvalues --- 0.36454 0.36566 0.37041 0.38380 0.39857 Eigenvalues --- 0.40607 0.41202 0.41747 0.42306 0.43012 Eigenvalues --- 0.43751 0.44637 0.45067 0.46122 0.46270 Eigenvalues --- 0.46810 0.47257 0.47452 0.47828 0.49460 Eigenvalues --- 0.49959 0.51695 0.52344 0.52817 0.53536 Eigenvalues --- 0.53623 0.54434 0.54755 0.56347 0.57064 Eigenvalues --- 0.60987 0.67491 1.28703 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 120 119 118 117 116 115 114 113 112 111 RFO step: Lambda=-4.96471561D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.17850229D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002094 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34424 0.00000 0.00000 -0.00000 -0.00000 3.34424 R2 3.19374 -0.00000 0.00000 -0.00000 -0.00000 3.19374 R3 2.53761 0.00000 0.00000 -0.00000 -0.00000 2.53761 R4 2.57882 0.00000 0.00000 0.00000 0.00000 2.57882 R5 1.82276 0.00000 0.00000 0.00000 0.00000 1.82276 R6 2.66387 0.00000 0.00000 0.00000 0.00000 2.66387 R7 2.56532 -0.00000 0.00000 -0.00000 -0.00000 2.56532 R8 2.48643 0.00000 0.00000 0.00000 0.00000 2.48643 R9 2.55376 0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48837 -0.00000 0.00000 -0.00000 -0.00000 2.48837 R11 2.54294 0.00000 0.00000 -0.00000 -0.00000 2.54294 R12 2.71707 0.00000 0.00000 0.00000 0.00000 2.71707 R13 2.52435 -0.00000 0.00000 -0.00000 -0.00000 2.52435 R14 2.53347 0.00000 0.00000 0.00000 0.00000 2.53347 R15 2.18966 -0.00000 0.00000 -0.00000 -0.00000 2.18966 R16 2.03527 -0.00000 0.00000 0.00000 0.00000 2.03527 R17 2.03345 0.00000 0.00000 0.00000 0.00000 2.03345 R18 2.91675 -0.00000 0.00000 -0.00000 -0.00000 2.91675 R19 2.04768 0.00000 0.00000 0.00000 0.00000 2.04768 R20 2.05702 0.00000 0.00000 0.00000 0.00000 2.05702 R21 2.95420 -0.00000 0.00000 -0.00000 -0.00000 2.95420 R22 2.77511 -0.00000 0.00000 -0.00000 -0.00000 2.77511 R23 2.63483 -0.00000 0.00000 0.00000 0.00000 2.63483 R24 2.62753 0.00000 0.00000 0.00000 0.00000 2.62753 R25 2.61390 0.00000 0.00000 -0.00000 -0.00000 2.61390 R26 2.03921 0.00000 0.00000 0.00000 0.00000 2.03921 R27 2.63618 -0.00000 0.00000 -0.00000 -0.00000 2.63618 R28 2.59433 -0.00000 0.00000 -0.00000 -0.00000 2.59433 R29 2.04946 -0.00000 0.00000 -0.00000 -0.00000 2.04946 R30 2.57046 0.00000 0.00000 0.00000 0.00000 2.57046 R31 2.61316 0.00000 0.00000 0.00000 0.00000 2.61316 R32 2.04186 0.00000 0.00000 0.00000 0.00000 2.04186 R33 2.63261 0.00000 0.00000 0.00000 0.00000 2.63261 R34 2.03518 -0.00000 0.00000 -0.00000 -0.00000 2.03518 R35 2.77465 -0.00000 0.00000 0.00000 0.00000 2.77465 R36 2.64018 0.00000 0.00000 0.00000 0.00000 2.64018 R37 2.64122 0.00000 0.00000 0.00000 0.00000 2.64122 R38 2.61167 0.00000 0.00000 0.00000 0.00000 2.61167 R39 2.04217 -0.00000 0.00000 -0.00000 -0.00000 2.04217 R40 2.64088 0.00000 0.00000 0.00000 0.00000 2.64088 R41 2.04100 0.00000 0.00000 0.00000 0.00000 2.04100 R42 2.64127 0.00000 0.00000 0.00000 0.00000 2.64127 R43 2.69881 0.00000 0.00000 0.00000 0.00000 2.69881 R44 2.61109 0.00000 0.00000 0.00000 0.00000 2.61109 R45 2.04124 0.00000 0.00000 0.00000 0.00000 2.04124 R46 2.04053 0.00000 0.00000 -0.00000 -0.00000 2.04053 A1 1.55286 -0.00000 0.00000 -0.00000 -0.00000 1.55286 A2 1.89948 0.00000 0.00000 0.00000 0.00000 1.89948 A3 1.78828 -0.00000 0.00000 -0.00000 -0.00000 1.78828 A4 1.78391 0.00000 0.00000 0.00000 0.00000 1.78391 A5 1.91521 -0.00000 0.00000 -0.00000 -0.00000 1.91521 A6 2.10281 -0.00000 0.00000 0.00000 0.00000 2.10281 A7 2.25650 0.00000 0.00000 0.00000 0.00000 2.25650 A8 1.95894 -0.00000 0.00000 0.00000 0.00000 1.95894 A9 2.01197 -0.00000 0.00000 -0.00000 -0.00000 2.01197 A10 2.15007 -0.00000 0.00000 -0.00000 -0.00000 2.15007 A11 2.12112 0.00000 0.00000 0.00000 0.00000 2.12112 A12 1.92524 0.00000 0.00000 0.00000 0.00000 1.92524 A13 2.21875 -0.00000 0.00000 0.00000 0.00000 2.21875 A14 2.13919 -0.00000 0.00000 -0.00000 -0.00000 2.13919 A15 1.93450 0.00000 0.00000 0.00000 0.00000 1.93450 A16 1.87756 -0.00000 0.00000 -0.00000 -0.00000 1.87756 A17 1.91910 -0.00000 0.00000 0.00000 0.00000 1.91910 A18 1.92570 -0.00000 0.00000 0.00000 0.00000 1.92570 A19 1.88581 -0.00000 0.00000 0.00000 0.00000 1.88581 A20 1.92151 0.00000 0.00000 -0.00000 -0.00000 1.92151 A21 1.83263 0.00000 0.00000 0.00000 0.00000 1.83263 A22 1.94308 0.00000 0.00000 0.00000 0.00000 1.94308 A23 1.95931 -0.00000 0.00000 -0.00000 -0.00000 1.95931 A24 1.91532 -0.00000 0.00000 0.00000 0.00000 1.91532 A25 1.97051 0.00000 0.00000 0.00000 0.00000 1.97051 A26 1.84494 0.00000 0.00000 -0.00000 -0.00000 1.84494 A27 2.09276 0.00000 0.00000 0.00000 0.00000 2.09276 A28 2.11351 -0.00000 0.00000 -0.00000 -0.00000 2.11351 A29 2.07288 -0.00000 0.00000 -0.00000 -0.00000 2.07288 A30 2.07531 -0.00000 0.00000 -0.00000 -0.00000 2.07531 A31 2.13493 0.00000 0.00000 -0.00000 -0.00000 2.13493 A32 2.07045 -0.00000 0.00000 0.00000 0.00000 2.07045 A33 2.06678 -0.00000 0.00000 -0.00000 -0.00000 2.06678 A34 2.08972 -0.00000 0.00000 -0.00000 -0.00000 2.08972 A35 2.12474 0.00000 0.00000 -0.00000 -0.00000 2.12474 A36 2.05626 0.00000 0.00000 0.00000 0.00000 2.05626 A37 2.07205 -0.00000 0.00000 -0.00000 -0.00000 2.07205 A38 2.15264 0.00000 0.00000 0.00000 0.00000 2.15264 A39 2.11738 -0.00000 0.00000 -0.00000 -0.00000 2.11738 A40 2.05698 -0.00000 0.00000 -0.00000 -0.00000 2.05698 A41 2.11133 0.00000 0.00000 0.00000 0.00000 2.11133 A42 2.11337 0.00000 0.00000 0.00000 0.00000 2.11337 A43 2.22921 -0.00000 0.00000 -0.00000 -0.00000 2.22921 A44 2.04357 0.00000 0.00000 0.00000 0.00000 2.04357 A45 2.01020 0.00000 0.00000 -0.00000 -0.00000 2.01020 A46 1.96628 0.00000 0.00000 0.00000 0.00000 1.96628 A47 2.19193 -0.00000 0.00000 -0.00000 -0.00000 2.19193 A48 2.12377 0.00000 0.00000 0.00000 0.00000 2.12377 A49 1.94758 0.00000 0.00000 0.00000 0.00000 1.94758 A50 2.10236 -0.00000 0.00000 -0.00000 -0.00000 2.10236 A51 2.23321 -0.00000 0.00000 0.00000 0.00000 2.23321 A52 1.99908 -0.00000 0.00000 -0.00000 -0.00000 1.99908 A53 2.09328 -0.00000 0.00000 -0.00000 -0.00000 2.09328 A54 2.19076 0.00000 0.00000 0.00000 0.00000 2.19076 A55 2.12246 0.00000 0.00000 0.00000 0.00000 2.12246 A56 2.08037 -0.00000 0.00000 -0.00000 -0.00000 2.08037 A57 2.08036 0.00000 0.00000 -0.00000 -0.00000 2.08036 A58 2.10554 0.00000 0.00000 0.00000 0.00000 2.10554 A59 2.10442 0.00000 0.00000 0.00000 0.00000 2.10442 A60 2.07321 -0.00000 0.00000 -0.00000 -0.00000 2.07321 A61 2.08986 0.00000 0.00000 0.00000 0.00000 2.08986 A62 2.10170 -0.00000 0.00000 -0.00000 -0.00000 2.10170 A63 2.09162 -0.00000 0.00000 0.00000 0.00000 2.09162 A64 2.09527 -0.00000 0.00000 -0.00000 -0.00000 2.09527 A65 2.09238 0.00000 0.00000 0.00000 0.00000 2.09238 A66 2.09554 0.00000 0.00000 0.00000 0.00000 2.09554 A67 2.09022 -0.00000 0.00000 0.00000 0.00000 2.09022 A68 2.09117 0.00000 0.00000 0.00000 0.00000 2.09117 A69 2.10179 0.00000 0.00000 -0.00000 -0.00000 2.10179 A70 2.10512 0.00000 0.00000 0.00000 0.00000 2.10512 A71 2.07568 0.00000 0.00000 -0.00000 -0.00000 2.07568 A72 2.10239 -0.00000 0.00000 -0.00000 -0.00000 2.10239 A73 3.14039 0.00000 0.00000 0.00000 0.00000 3.14039 A74 3.14133 -0.00000 0.00000 -0.00000 -0.00000 3.14133 D1 -0.00331 0.00000 0.00000 0.00000 0.00000 -0.00331 D2 3.08612 0.00000 0.00000 0.00000 0.00000 3.08612 D3 -0.00231 -0.00000 0.00000 0.00000 0.00000 -0.00231 D4 3.13036 -0.00000 0.00000 0.00000 0.00000 3.13036 D5 -2.86311 -0.00000 0.00000 -0.00000 -0.00000 -2.86312 D6 -0.79163 -0.00000 0.00000 -0.00000 -0.00000 -0.79163 D7 1.27286 -0.00000 0.00000 -0.00000 -0.00000 1.27285 D8 0.00409 -0.00000 0.00000 -0.00000 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D27 -3.08352 -0.00000 0.00000 -0.00000 -0.00000 -3.08352 D28 -0.01022 0.00000 0.00000 0.00000 0.00000 -0.01022 D29 -3.14069 0.00000 0.00000 -0.00000 -0.00000 -3.14069 D30 1.21083 0.00000 0.00000 0.00000 0.00000 1.21083 D31 -0.87924 0.00000 0.00000 0.00000 0.00000 -0.87924 D32 -2.93236 -0.00000 0.00000 0.00000 0.00000 -2.93236 D33 -2.99446 0.00000 0.00000 0.00000 0.00000 -2.99446 D34 1.19865 -0.00000 0.00000 0.00000 0.00000 1.19865 D35 -0.85447 -0.00000 0.00000 0.00000 0.00000 -0.85447 D36 -0.89297 0.00000 0.00000 0.00000 0.00000 -0.89297 D37 -2.98304 -0.00000 0.00000 0.00000 0.00000 -2.98304 D38 1.24702 -0.00000 0.00000 0.00000 0.00000 1.24702 D39 -0.07081 -0.00000 0.00000 0.00000 0.00000 -0.07081 D40 -3.11477 -0.00000 0.00000 0.00000 0.00000 -3.11477 D41 1.95042 0.00000 0.00000 0.00000 0.00000 1.95042 D42 -1.09354 0.00000 0.00000 0.00000 0.00000 -1.09354 D43 -2.20289 0.00000 0.00000 0.00000 0.00000 -2.20289 D44 1.03634 0.00000 0.00000 0.00000 0.00000 1.03634 D45 0.08882 -0.00000 0.00000 -0.00000 -0.00000 0.08882 D46 -3.02962 -0.00000 0.00000 -0.00000 -0.00000 -3.02962 D47 -1.97870 -0.00000 0.00000 -0.00000 -0.00000 -1.97871 D48 1.18604 -0.00000 0.00000 -0.00000 -0.00000 1.18604 D49 2.21045 -0.00000 0.00000 -0.00000 -0.00000 2.21045 D50 -0.90800 -0.00000 0.00000 -0.00000 -0.00000 -0.90800 D51 -3.07612 -0.00000 0.00000 -0.00000 -0.00000 -3.07612 D52 -0.01163 0.00000 0.00000 0.00000 0.00000 -0.01163 D53 -0.02989 -0.00000 0.00000 -0.00000 -0.00000 -0.02989 D54 3.03459 -0.00000 0.00000 0.00000 0.00000 3.03459 D55 0.05172 0.00000 0.00000 0.00000 0.00000 0.05172 D56 3.13505 0.00000 0.00000 0.00000 0.00000 3.13505 D57 -2.99332 0.00000 0.00000 0.00000 0.00000 -2.99332 D58 0.09000 0.00000 0.00000 0.00000 0.00000 0.09000 D59 3.13999 0.00000 0.00000 0.00000 0.00000 3.13999 D60 -0.06866 -0.00000 0.00000 -0.00000 -0.00000 -0.06866 D61 0.07263 -0.00000 0.00000 -0.00000 -0.00000 0.07263 D62 -3.13603 -0.00000 0.00000 -0.00000 -0.00000 -3.13603 D63 -3.10264 0.00000 0.00000 0.00000 0.00000 -3.10264 D64 0.10828 -0.00000 0.00000 0.00000 0.00000 0.10828 D65 0.10687 0.00000 0.00000 0.00000 0.00000 0.10687 D66 -2.96539 0.00000 0.00000 0.00000 0.00000 -2.96539 D67 -0.04617 -0.00000 0.00000 -0.00000 -0.00000 -0.04617 D68 3.02264 -0.00000 0.00000 -0.00000 -0.00000 3.02264 D69 3.03001 -0.00000 0.00000 -0.00000 -0.00000 3.03001 D70 -0.05150 0.00000 0.00000 -0.00000 -0.00000 -0.05150 D71 0.09394 -0.00000 0.00000 -0.00000 -0.00000 0.09394 D72 -3.10423 -0.00000 0.00000 0.00000 0.00000 -3.10423 D73 -3.07043 -0.00000 0.00000 -0.00000 -0.00000 -3.07043 D74 0.01459 -0.00000 0.00000 0.00000 0.00000 0.01459 D75 0.00763 0.00000 0.00000 -0.00000 -0.00000 0.00762 D76 3.13737 -0.00000 0.00000 0.00000 0.00000 3.13738 D77 -3.12421 -0.00000 0.00000 -0.00000 -0.00000 -3.12421 D78 0.00554 -0.00000 0.00000 -0.00000 -0.00000 0.00554 D79 -3.06104 -0.00000 0.00000 -0.00003 -0.00003 -3.06108 D80 0.08040 -0.00000 0.00000 -0.00003 -0.00003 0.08037 D81 0.09298 -0.00000 0.00000 -0.00004 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-3.14100 0.00000 0.00000 -0.00000 -0.00000 -3.14100 D101 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D102 -0.00054 0.00000 0.00000 0.00000 0.00000 -0.00054 D103 0.00073 -0.00000 0.00000 -0.00000 -0.00000 0.00073 D104 3.14114 0.00000 0.00000 -0.00000 -0.00000 3.14114 D105 -3.14003 -0.00000 0.00000 -0.00000 -0.00000 -3.14003 D106 0.00038 0.00000 0.00000 -0.00000 -0.00000 0.00038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000128 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-3.399745D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230424 5.330084 7.763597 2 9 0 -0.203582 7.355428 1.467819 3 9 0 3.054933 10.102380 4.835539 4 8 0 2.795746 5.892481 5.092401 5 1 0 1.848586 5.713660 5.056492 6 7 0 4.825375 6.250013 1.486282 7 7 0 4.794778 8.246447 2.543002 8 7 0 4.713263 7.233243 3.433529 9 7 0 1.924307 7.702738 8.770838 10 7 0 -0.168176 9.200036 15.905341 11 6 0 4.864256 7.603940 1.395707 12 6 0 4.719671 6.055154 2.783236 13 6 0 4.478087 7.503270 4.826038 14 6 0 2.992694 7.285280 5.184378 15 6 0 2.086294 8.055939 4.170265 16 6 0 1.291247 7.347092 3.270551 17 6 0 0.557312 8.048031 2.330704 18 6 0 0.529598 9.442641 2.312422 19 6 0 1.357715 10.111254 3.179560 20 6 0 2.140999 9.441472 4.067297 21 6 0 2.641613 7.810411 6.510102 22 6 0 2.259319 7.094469 7.629693 23 6 0 1.765550 5.490817 9.380488 24 6 0 1.654981 6.829082 9.751420 25 6 0 1.266452 7.316553 11.080808 26 6 0 1.070453 6.442317 12.152841 27 6 0 0.701229 6.922705 13.394985 28 6 0 0.523251 8.296112 13.582258 29 6 0 0.719720 9.179047 12.516712 30 6 0 1.088514 8.688659 11.278697 31 6 0 0.141664 8.795878 14.864533 32 1 0 4.952239 8.129956 0.460007 33 1 0 4.647786 5.110996 3.294407 34 1 0 1.281011 6.268621 3.235138 35 1 0 -0.185325 9.941260 1.667084 36 1 0 2.660964 8.883477 6.635186 37 1 0 1.585631 4.618594 9.986065 38 1 0 1.211396 5.378265 12.027257 39 1 0 0.551793 6.243775 14.221561 40 1 0 0.581642 10.239933 12.665842 41 1 0 1.242864 9.360577 10.447630 42 1 0 4.763424 8.531822 5.012634 43 1 0 5.075301 6.832096 5.440654 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.047214 0.000000 3 F 5.659342 5.431870 0.000000 4 O 2.787681 4.926843 4.225684 0.000000 5 H 2.760680 4.448074 4.556858 0.964561 0.000000 6 N 6.854541 5.149048 5.403029 4.153471 4.679246 7 N 6.506589 5.189753 3.424511 4.004587 4.627384 8 N 5.341909 5.296632 3.598282 2.868165 3.626225 9 N 2.595714 7.614632 4.745859 4.191340 4.214087 10 N 9.328334 14.554926 11.564738 11.689500 11.572367 11 C 7.256550 5.074440 4.620421 4.568739 5.105758 12 C 5.614808 5.259225 4.833563 3.010015 3.677966 13 C 4.289986 5.763464 2.963246 2.344325 3.189057 14 C 3.325090 4.902439 2.839298 1.409658 1.948159 15 C 4.512549 3.610743 2.359825 2.456462 2.515585 16 C 5.013765 2.341886 3.626484 2.774625 2.483608 17 C 6.301022 1.342844 4.090558 4.157398 3.814000 18 C 7.037134 2.367988 3.630247 5.046519 4.814036 19 C 6.680914 3.600317 2.371265 4.850251 4.806522 20 C 5.529389 4.075037 1.364651 3.751648 3.867892 21 C 2.809333 5.807474 2.868469 2.389997 2.671748 22 C 1.769695 6.640984 4.181845 2.858387 2.949016 23 C 1.690052 8.364483 6.601937 4.428354 4.330531 24 C 2.555302 8.505841 6.069616 4.887230 4.829493 25 C 3.984870 9.724817 7.068443 6.342534 6.261033 26 C 4.674190 10.799381 8.418856 7.288948 7.175974 27 C 6.048752 11.969261 9.429441 8.624456 8.503451 28 C 6.750450 12.172625 9.283163 9.111495 9.006346 29 C 6.299909 11.236374 8.081224 8.380441 8.302899 30 C 4.993988 9.985006 6.883291 7.000250 6.938600 31 C 8.173000 13.478354 10.524961 10.534155 10.421676 32 H 8.281907 5.310185 5.160959 5.578156 6.049695 33 H 5.085794 5.648864 5.461335 2.696953 3.362092 34 H 4.721142 2.551192 4.517277 2.425970 1.986819 35 H 8.016625 2.593563 4.534792 6.083765 5.787701 36 H 3.753036 6.102642 2.208996 3.368145 3.633176 37 H 2.421021 9.124257 7.665421 5.199530 5.056581 38 H 4.384009 10.835731 8.799813 7.132097 7.007858 39 H 6.734830 12.824363 10.452366 9.407459 9.271526 40 H 7.131417 11.590197 8.212779 9.008862 8.943965 41 H 4.942082 9.313959 5.943856 6.566399 6.536916 42 H 4.922908 6.214561 2.327436 3.293059 4.054656 43 H 3.968052 6.627511 3.891376 2.490086 3.436593 6 7 8 9 10 6 N 0.000000 7 N 2.259058 0.000000 8 N 2.184281 1.351394 0.000000 9 N 7.974420 6.879038 6.040328 0.000000 10 N 15.541797 14.286090 13.536721 7.584294 0.000000 11 C 1.357510 1.316787 2.076760 7.940127 15.440284 12 C 1.315764 2.205701 1.345666 6.810284 14.351689 13 C 3.584025 2.421747 1.437812 4.703512 12.133331 14 C 4.255163 3.338895 2.455308 3.765424 11.340037 15 C 4.238833 3.165464 2.849662 4.616953 12.004316 16 C 4.108194 3.689566 3.427785 5.548009 12.853063 17 C 4.707683 4.247418 4.376303 6.592665 13.642735 18 C 5.415634 4.435743 4.862240 6.832541 13.612978 19 C 5.459033 3.961832 4.427996 6.114275 12.849286 20 C 4.904378 3.285438 3.448837 5.019307 12.063576 21 C 5.695825 4.534769 3.753685 2.374247 9.904367 22 C 6.711129 5.799141 4.863012 1.335828 8.877640 23 C 8.500435 7.970002 6.862315 2.299885 7.750569 24 C 8.871259 7.989277 7.030802 1.340654 6.842227 25 C 10.288750 9.284822 8.388583 2.432668 5.374177 26 C 11.309815 10.463006 9.482723 3.708864 4.818763 27 C 12.620551 11.673687 10.743530 4.846349 3.499142 28 C 13.000286 11.836959 11.030983 5.046268 2.586864 29 C 12.128728 10.814376 10.111318 4.202629 3.503085 30 C 10.761158 9.499701 8.763772 2.821338 4.821474 31 C 14.401256 13.182316 12.410044 6.442506 1.158718 32 H 2.145581 2.092183 3.114969 8.855551 16.307116 33 H 2.144345 3.227579 2.127810 6.642722 14.104942 34 H 3.952387 4.091138 3.570743 5.754519 13.085388 35 H 6.226164 5.333015 5.869399 7.741114 14.257548 36 H 6.175032 4.658856 4.145577 2.549082 9.697423 37 H 9.241417 8.880267 7.717137 3.332180 7.687866 38 H 11.177341 10.536517 9.463413 4.063950 5.616822 39 H 13.433201 12.585800 11.605107 5.807130 3.477492 40 H 12.606003 11.144344 10.552065 4.838509 3.483958 41 H 10.139810 8.737306 8.109674 2.454470 5.639452 42 H 4.200672 2.486263 2.045090 4.782475 11.975737 43 H 4.004790 3.236583 2.078591 4.666573 11.941979 11 12 13 14 15 11 C 0.000000 12 C 2.084437 0.000000 13 C 3.453467 2.515640 0.000000 14 C 4.237725 3.203302 1.543477 0.000000 15 C 3.952157 3.586316 2.540896 1.563297 0.000000 16 C 4.043192 3.696034 3.549630 2.561537 1.394291 17 C 4.429582 4.636979 4.679309 3.828358 2.392036 18 C 4.796921 5.408646 5.066556 4.355362 2.792459 19 C 4.665253 5.283158 4.387390 3.831263 2.395129 20 C 4.234388 4.445842 3.129584 2.573405 1.390431 21 C 5.580305 4.613976 2.510586 1.468524 2.417333 22 C 6.775532 5.533683 3.598684 2.560042 3.594718 23 C 8.821790 7.250450 5.670170 4.725814 5.816282 24 C 8.984308 7.651593 5.716978 4.780739 5.730663 25 C 10.335762 9.075547 7.033606 6.144004 6.998174 26 C 11.465524 10.062613 8.149824 7.277711 8.207145 27 C 12.719180 11.380234 9.382353 8.532077 9.396705 28 C 12.955132 11.800454 9.640576 8.811602 9.543920 29 C 11.972255 10.977198 8.722386 7.906699 8.531827 30 C 10.635146 9.606951 7.384521 6.537285 7.205949 31 C 14.322460 13.207098 11.011211 10.203709 10.894790 32 H 1.077018 3.123504 4.436190 5.183914 4.688830 33 H 3.141129 1.076057 2.845640 3.322474 4.000132 34 H 4.243375 3.474790 3.778441 2.786214 2.171969 35 H 5.570905 6.356618 6.137605 5.433727 3.870479 36 H 5.826135 5.203383 2.912030 2.183832 2.662874 37 H 9.667261 7.985403 6.581302 5.669854 6.774182 38 H 11.459794 9.910505 8.188069 7.323574 8.346719 39 H 13.599629 12.175470 10.260505 9.418780 10.327981 40 H 12.341199 11.502241 9.172466 8.397348 8.899923 41 H 9.906440 9.041954 6.746743 5.922042 6.466743 42 H 3.735410 3.332568 1.083584 2.172291 2.846590 43 H 4.123334 2.791413 1.088527 2.146697 3.470712 16 17 18 19 20 16 C 0.000000 17 C 1.383217 0.000000 18 C 2.426819 1.395005 0.000000 19 C 2.766458 2.370251 1.372861 0.000000 20 C 2.396520 2.732306 2.382478 1.360228 0.000000 21 C 3.540175 4.676339 4.974465 4.246738 2.979642 22 C 4.472482 5.646715 6.064587 5.451382 4.267679 23 C 6.403283 7.595962 8.191584 7.743789 6.631638 24 C 6.511704 7.599851 7.964664 7.351895 6.274556 25 C 7.810356 8.809215 9.052502 8.381432 7.380342 26 C 8.930982 9.965742 10.301860 9.698628 8.690053 27 C 10.150486 11.122292 11.366738 10.721600 9.768463 28 C 10.383726 11.254341 11.328009 10.592790 9.719231 29 C 9.443208 10.249894 10.209464 9.405235 8.572136 30 C 8.122272 8.986610 9.015263 8.227531 7.326578 31 C 11.740568 12.562998 12.574748 11.821488 10.999747 32 H 4.681334 4.777195 4.971352 4.923628 4.757697 33 H 4.033243 5.127073 6.056973 5.986680 5.063039 34 H 1.079101 2.123215 3.389754 3.843800 3.391025 35 H 3.388375 2.139210 1.084526 2.167361 3.379733 36 H 3.944283 4.863321 4.851976 3.891946 2.678764 37 H 7.254619 8.451216 9.125319 8.749273 7.655090 38 H 8.975665 10.078623 10.552821 10.035155 8.985254 39 H 11.031261 12.026964 12.331295 11.727433 10.763825 40 H 9.856143 10.565042 10.384204 9.518844 8.775199 41 H 7.454322 8.250894 8.166828 7.307636 6.443744 42 H 4.061336 5.011804 5.103531 4.177753 2.932276 43 H 4.392452 5.618053 6.104441 5.448474 4.159938 21 22 23 24 25 21 C 0.000000 22 C 1.382826 0.000000 23 C 3.793036 2.425034 0.000000 24 C 3.527406 2.222022 1.393115 0.000000 25 C 4.798575 3.597958 2.544308 1.468283 0.000000 26 C 6.015043 4.722031 3.012384 2.501616 1.397126 27 C 7.207962 5.974591 4.393093 3.767489 2.414540 28 C 7.398565 6.315926 5.202679 4.255386 2.787317 29 C 6.453387 5.531617 4.953050 3.747518 2.414461 30 C 5.091457 4.150597 3.779917 2.472142 1.397675 31 C 8.775956 7.728012 6.605694 5.683515 4.215462 32 H 6.484191 7.728418 9.833362 9.944573 11.271560 33 H 4.653199 5.332320 6.744770 7.321319 8.770744 34 H 3.867007 4.577250 6.213298 6.551022 7.915359 35 H 5.998910 7.045084 9.116411 8.856007 9.880028 36 H 1.080505 2.085884 4.455175 3.865677 4.915635 37 H 4.835817 3.483720 1.076972 2.223989 2.929048 38 H 6.196763 4.835501 2.706501 2.735155 2.157721 39 H 8.141763 6.862365 5.047390 4.641311 3.394985 40 H 6.931032 6.170198 5.894854 4.613006 3.395210 41 H 4.456864 3.756221 4.048090 2.657633 2.139977 42 H 2.695353 3.896861 6.108445 5.917587 7.108336 43 H 2.832606 3.576379 5.317496 5.502845 6.823003 26 27 28 29 30 26 C 0.000000 27 C 1.382035 0.000000 28 C 2.404001 1.397495 0.000000 29 C 2.783004 2.421319 1.397700 0.000000 30 C 2.410499 2.783389 2.404165 1.381727 0.000000 31 C 3.708797 2.445703 1.428147 2.448108 3.710288 32 H 12.435383 13.669022 13.850524 12.821035 11.501503 33 H 9.645806 10.994511 11.532417 10.818024 9.445474 34 H 8.921879 10.197375 10.571084 9.743369 8.401933 35 H 11.125228 12.142541 12.049066 10.913959 9.776236 36 H 6.239672 7.306166 7.292231 6.200656 4.906399 37 H 2.878592 4.208542 5.252180 5.286938 4.299238 38 H 1.080668 2.125146 3.377189 3.863582 3.396197 39 H 2.141969 1.080049 2.149792 3.398608 3.863415 40 H 3.863159 3.398522 2.149807 1.080178 2.141855 41 H 3.384334 3.863093 3.387746 2.141899 1.079801 42 H 8.305819 9.452750 9.564157 8.548780 7.265887 43 H 7.825867 9.078110 9.441939 8.634226 7.309175 31 32 33 34 35 31 C 0.000000 32 H 15.201165 0.000000 33 H 12.951884 4.152184 0.000000 34 H 11.955248 4.964255 3.560728 0.000000 35 H 13.251094 5.579643 7.024144 4.254083 0.000000 36 H 8.606782 6.629522 5.416629 4.505782 5.822569 37 H 6.582871 10.696237 7.375469 6.956321 10.033570 38 H 4.568866 12.464629 9.388444 8.837360 11.406356 39 H 2.663615 14.570586 11.724464 11.010625 13.108381 40 H 2.667043 13.135316 11.430806 10.256638 11.029511 41 H 4.586999 10.725040 8.990051 7.847400 8.914870 42 H 10.885325 4.574227 3.829846 4.517607 6.137535 43 H 10.816963 5.148439 2.784122 4.424754 7.181986 36 37 38 39 40 36 H 0.000000 37 H 5.529373 0.000000 38 H 6.592586 2.209891 0.000000 39 H 8.304801 4.652898 2.449317 0.000000 40 H 6.521685 6.307825 4.943704 4.288407 0.000000 41 H 4.095529 4.776707 4.284276 4.943136 2.476075 42 H 2.678932 7.081437 8.471527 10.381587 8.886875 43 H 3.385866 6.143139 7.773463 9.895078 9.165679 41 42 43 41 H 0.000000 42 H 6.528427 0.000000 43 H 6.793423 1.780319 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3366377 0.0584630 0.0557307 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.4822441913 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.4469982124 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-47478.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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3192. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2299 1633. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3192. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2125 384. Error on total polarization charges = 0.00602 SCF Done: E(RPW6B95D3) = -1756.79213802 A.U. after 5 cycles NFock= 5 Conv=0.47D-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 -0.000000558 -0.000000070 -0.000000154 2 9 -0.000000991 0.000001122 0.000000384 3 9 0.000000410 -0.000000145 0.000000004 4 8 -0.000000846 -0.000000076 -0.000000258 5 1 -0.000000893 0.000000239 -0.000000096 6 7 -0.000001266 -0.000000492 -0.000000507 7 7 -0.000000520 -0.000000517 -0.000000387 8 7 -0.000000659 -0.000000576 -0.000000457 9 7 0.000000349 -0.000000078 0.000000064 10 7 0.000002024 0.000000129 0.000000508 11 6 -0.000000981 -0.000000486 -0.000000453 12 6 -0.000001254 -0.000000543 -0.000000542 13 6 -0.000000344 -0.000000585 -0.000000404 14 6 -0.000000400 -0.000000195 -0.000000123 15 6 -0.000000325 0.000000254 0.000000002 16 6 -0.000000709 0.000000512 0.000000132 17 6 -0.000000628 0.000000774 0.000000311 18 6 -0.000000201 0.000000804 0.000000362 19 6 0.000000207 0.000000562 0.000000357 20 6 0.000000156 0.000000202 0.000000155 21 6 0.000000002 -0.000000106 -0.000000017 22 6 -0.000000023 -0.000000062 -0.000000112 23 6 -0.000000274 -0.000000036 -0.000000040 24 6 0.000000240 -0.000000023 0.000000010 25 6 0.000000622 -0.000000004 0.000000135 26 6 0.000000511 0.000000000 0.000000137 27 6 0.000000892 0.000000039 0.000000194 28 6 0.000001347 0.000000075 0.000000326 29 6 0.000001439 0.000000050 0.000000354 30 6 0.000001071 0.000000064 0.000000279 31 6 0.000001730 0.000000089 0.000000377 32 1 -0.000000909 -0.000000443 -0.000000431 33 1 -0.000001397 -0.000000540 -0.000000591 34 1 -0.000001031 0.000000530 0.000000058 35 1 -0.000000145 0.000001116 0.000000541 36 1 0.000000371 -0.000000155 0.000000000 37 1 -0.000000427 -0.000000021 -0.000000101 38 1 0.000000168 -0.000000043 0.000000009 39 1 0.000000809 0.000000020 0.000000174 40 1 0.000001806 0.000000101 0.000000442 41 1 0.000001150 0.000000046 0.000000277 42 1 -0.000000021 -0.000000711 -0.000000373 43 1 -0.000000499 -0.000000822 -0.000000548 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002024 RMS 0.000000593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000071 RMS 0.000000018 Search for a local minimum. Step number 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= -2.00D-11 DEPred=-3.40D-12 R= 5.89D+00 Trust test= 5.89D+00 RLast= 6.89D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= 0 0 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 ITU= -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 0 0 0 Eigenvalues --- 0.00118 0.00374 0.00562 0.00670 0.01092 Eigenvalues --- 0.01192 0.01448 0.01524 0.01620 0.01842 Eigenvalues --- 0.01854 0.01887 0.01987 0.02093 0.02122 Eigenvalues --- 0.02124 0.02156 0.02182 0.02189 0.02216 Eigenvalues --- 0.02229 0.02235 0.02254 0.02260 0.02309 Eigenvalues --- 0.02316 0.02379 0.02430 0.02508 0.02523 Eigenvalues --- 0.02589 0.03442 0.04340 0.05220 0.05444 Eigenvalues --- 0.05612 0.06220 0.06337 0.07063 0.07480 Eigenvalues --- 0.08066 0.08121 0.09301 0.12795 0.13340 Eigenvalues --- 0.15384 0.15740 0.15838 0.15917 0.15987 Eigenvalues --- 0.16002 0.16007 0.16011 0.16043 0.16127 Eigenvalues --- 0.16250 0.16658 0.19948 0.21680 0.22053 Eigenvalues --- 0.22840 0.23067 0.23343 0.23425 0.23656 Eigenvalues --- 0.23944 0.24360 0.24790 0.24909 0.24939 Eigenvalues --- 0.25208 0.25849 0.25875 0.26305 0.26692 Eigenvalues --- 0.27597 0.31336 0.33003 0.34352 0.34673 Eigenvalues --- 0.34937 0.35396 0.35500 0.35800 0.35862 Eigenvalues --- 0.35884 0.35951 0.35999 0.36098 0.36286 Eigenvalues --- 0.36454 0.36566 0.37041 0.38380 0.39857 Eigenvalues --- 0.40607 0.41202 0.41747 0.42306 0.43012 Eigenvalues --- 0.43751 0.44637 0.45067 0.46122 0.46270 Eigenvalues --- 0.46810 0.47257 0.47452 0.47828 0.49460 Eigenvalues --- 0.49959 0.51695 0.52344 0.52817 0.53536 Eigenvalues --- 0.53623 0.54434 0.54755 0.56347 0.57064 Eigenvalues --- 0.60987 0.67491 1.28703 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 121 120 119 118 117 116 115 114 113 112 RFO step: Lambda=-4.45573078D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.17850229D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001927 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34424 0.00000 0.00000 0.00000 0.00000 3.34424 R2 3.19374 0.00000 0.00000 0.00000 0.00000 3.19374 R3 2.53761 -0.00000 0.00000 0.00000 0.00000 2.53761 R4 2.57882 -0.00000 0.00000 -0.00000 -0.00000 2.57882 R5 1.82276 -0.00000 0.00000 -0.00000 -0.00000 1.82276 R6 2.66387 -0.00000 0.00000 -0.00000 -0.00000 2.66387 R7 2.56532 0.00000 0.00000 0.00000 0.00000 2.56532 R8 2.48643 -0.00000 0.00000 -0.00000 -0.00000 2.48643 R9 2.55376 -0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48837 0.00000 0.00000 0.00000 0.00000 2.48837 R11 2.54294 0.00000 0.00000 0.00000 0.00000 2.54294 R12 2.71707 -0.00000 0.00000 -0.00000 -0.00000 2.71707 R13 2.52435 0.00000 0.00000 0.00000 0.00000 2.52435 R14 2.53347 -0.00000 0.00000 -0.00000 -0.00000 2.53347 R15 2.18966 0.00000 0.00000 0.00000 0.00000 2.18966 R16 2.03527 0.00000 0.00000 -0.00000 -0.00000 2.03527 R17 2.03345 -0.00000 0.00000 -0.00000 -0.00000 2.03345 R18 2.91675 0.00000 0.00000 0.00000 0.00000 2.91675 R19 2.04768 -0.00000 0.00000 -0.00000 -0.00000 2.04768 R20 2.05702 -0.00000 0.00000 -0.00000 -0.00000 2.05702 R21 2.95420 0.00000 0.00000 0.00000 0.00000 2.95420 R22 2.77511 0.00000 0.00000 0.00000 0.00000 2.77511 R23 2.63483 0.00000 0.00000 -0.00000 -0.00000 2.63483 R24 2.62753 0.00000 0.00000 -0.00000 -0.00000 2.62753 R25 2.61390 -0.00000 0.00000 0.00000 0.00000 2.61390 R26 2.03921 -0.00000 0.00000 -0.00000 -0.00000 2.03921 R27 2.63618 0.00000 0.00000 -0.00000 -0.00000 2.63618 R28 2.59433 0.00000 0.00000 0.00000 0.00000 2.59433 R29 2.04946 0.00000 0.00000 0.00000 0.00000 2.04946 R30 2.57046 0.00000 0.00000 0.00000 0.00000 2.57046 R31 2.61316 -0.00000 0.00000 -0.00000 -0.00000 2.61316 R32 2.04186 -0.00000 0.00000 -0.00000 -0.00000 2.04186 R33 2.63261 -0.00000 0.00000 -0.00000 -0.00000 2.63261 R34 2.03518 -0.00000 0.00000 -0.00000 -0.00000 2.03518 R35 2.77465 0.00000 0.00000 -0.00000 -0.00000 2.77465 R36 2.64018 0.00000 0.00000 -0.00000 -0.00000 2.64018 R37 2.64122 -0.00000 0.00000 -0.00000 -0.00000 2.64122 R38 2.61167 -0.00000 0.00000 -0.00000 -0.00000 2.61167 R39 2.04217 -0.00000 0.00000 0.00000 0.00000 2.04217 R40 2.64088 -0.00000 0.00000 -0.00000 -0.00000 2.64088 R41 2.04100 -0.00000 0.00000 -0.00000 -0.00000 2.04100 R42 2.64127 -0.00000 0.00000 -0.00000 -0.00000 2.64127 R43 2.69881 -0.00000 0.00000 -0.00000 -0.00000 2.69881 R44 2.61109 -0.00000 0.00000 -0.00000 -0.00000 2.61109 R45 2.04124 -0.00000 0.00000 -0.00000 -0.00000 2.04124 R46 2.04053 -0.00000 0.00000 0.00000 0.00000 2.04053 A1 1.55286 0.00000 0.00000 0.00000 0.00000 1.55286 A2 1.89948 -0.00000 0.00000 -0.00000 -0.00000 1.89948 A3 1.78828 0.00000 0.00000 0.00000 0.00000 1.78828 A4 1.78391 -0.00000 0.00000 -0.00000 -0.00000 1.78391 A5 1.91521 0.00000 0.00000 0.00000 0.00000 1.91521 A6 2.10281 0.00000 0.00000 -0.00000 -0.00000 2.10281 A7 2.25650 -0.00000 0.00000 -0.00000 -0.00000 2.25650 A8 1.95894 0.00000 0.00000 -0.00000 -0.00000 1.95894 A9 2.01197 0.00000 0.00000 0.00000 0.00000 2.01197 A10 2.15007 0.00000 0.00000 0.00000 0.00000 2.15007 A11 2.12112 -0.00000 0.00000 -0.00000 -0.00000 2.12112 A12 1.92524 -0.00000 0.00000 -0.00000 -0.00000 1.92524 A13 2.21875 0.00000 0.00000 -0.00000 -0.00000 2.21875 A14 2.13919 0.00000 0.00000 0.00000 0.00000 2.13919 A15 1.93450 -0.00000 0.00000 -0.00000 -0.00000 1.93450 A16 1.87756 0.00000 0.00000 0.00000 0.00000 1.87756 A17 1.91910 0.00000 0.00000 -0.00000 -0.00000 1.91910 A18 1.92570 0.00000 0.00000 -0.00000 -0.00000 1.92570 A19 1.88581 0.00000 0.00000 -0.00000 -0.00000 1.88581 A20 1.92151 -0.00000 0.00000 0.00000 0.00000 1.92151 A21 1.83263 -0.00000 0.00000 -0.00000 -0.00000 1.83263 A22 1.94308 -0.00000 0.00000 -0.00000 -0.00000 1.94308 A23 1.95931 0.00000 0.00000 0.00000 0.00000 1.95931 A24 1.91532 0.00000 0.00000 -0.00000 -0.00000 1.91532 A25 1.97051 -0.00000 0.00000 -0.00000 -0.00000 1.97051 A26 1.84494 -0.00000 0.00000 0.00000 0.00000 1.84494 A27 2.09276 -0.00000 0.00000 -0.00000 -0.00000 2.09276 A28 2.11351 0.00000 0.00000 0.00000 0.00000 2.11351 A29 2.07288 0.00000 0.00000 0.00000 0.00000 2.07288 A30 2.07531 0.00000 0.00000 -0.00000 -0.00000 2.07531 A31 2.13493 -0.00000 0.00000 0.00000 0.00000 2.13493 A32 2.07045 0.00000 0.00000 -0.00000 -0.00000 2.07045 A33 2.06678 0.00000 0.00000 -0.00000 -0.00000 2.06678 A34 2.08972 0.00000 0.00000 0.00000 0.00000 2.08972 A35 2.12474 -0.00000 0.00000 0.00000 0.00000 2.12474 A36 2.05626 0.00000 0.00000 -0.00000 -0.00000 2.05626 A37 2.07205 0.00000 0.00000 0.00000 0.00000 2.07205 A38 2.15264 -0.00000 0.00000 -0.00000 -0.00000 2.15264 A39 2.11738 -0.00000 0.00000 0.00000 0.00000 2.11738 A40 2.05698 0.00000 0.00000 0.00000 0.00000 2.05698 A41 2.11133 -0.00000 0.00000 -0.00000 -0.00000 2.11133 A42 2.11337 -0.00000 0.00000 -0.00000 -0.00000 2.11337 A43 2.22921 0.00000 0.00000 0.00000 0.00000 2.22921 A44 2.04357 -0.00000 0.00000 -0.00000 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0.00000 0.00000 -0.00000 -0.00000 2.09162 A64 2.09527 0.00000 0.00000 0.00000 0.00000 2.09527 A65 2.09238 -0.00000 0.00000 -0.00000 -0.00000 2.09238 A66 2.09554 -0.00000 0.00000 -0.00000 -0.00000 2.09554 A67 2.09022 0.00000 0.00000 0.00000 0.00000 2.09022 A68 2.09117 -0.00000 0.00000 -0.00000 -0.00000 2.09117 A69 2.10179 -0.00000 0.00000 0.00000 0.00000 2.10179 A70 2.10512 -0.00000 0.00000 -0.00000 -0.00000 2.10512 A71 2.07568 -0.00000 0.00000 0.00000 0.00000 2.07568 A72 2.10239 0.00000 0.00000 0.00000 0.00000 2.10239 A73 3.14039 -0.00000 0.00000 -0.00000 -0.00000 3.14039 A74 3.14133 0.00000 0.00000 -0.00000 -0.00000 3.14133 D1 -0.00331 -0.00000 0.00000 -0.00000 -0.00000 -0.00331 D2 3.08612 -0.00000 0.00000 -0.00000 -0.00000 3.08612 D3 -0.00231 0.00000 0.00000 -0.00000 -0.00000 -0.00231 D4 3.13036 0.00000 0.00000 -0.00000 -0.00000 3.13036 D5 -2.86312 0.00000 0.00000 0.00000 0.00000 -2.86311 D6 -0.79163 0.00000 0.00000 0.00000 0.00000 -0.79163 D7 1.27285 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00822 D27 -3.08352 0.00000 0.00000 0.00000 0.00000 -3.08352 D28 -0.01022 -0.00000 0.00000 -0.00000 -0.00000 -0.01022 D29 -3.14069 -0.00000 0.00000 0.00000 0.00000 -3.14069 D30 1.21083 -0.00000 0.00000 -0.00000 -0.00000 1.21083 D31 -0.87924 -0.00000 0.00000 -0.00000 -0.00000 -0.87924 D32 -2.93236 0.00000 0.00000 -0.00000 -0.00000 -2.93236 D33 -2.99446 -0.00000 0.00000 -0.00000 -0.00000 -2.99446 D34 1.19865 0.00000 0.00000 -0.00000 -0.00000 1.19865 D35 -0.85447 0.00000 0.00000 -0.00000 -0.00000 -0.85447 D36 -0.89297 -0.00000 0.00000 -0.00000 -0.00000 -0.89297 D37 -2.98304 0.00000 0.00000 -0.00000 -0.00000 -2.98304 D38 1.24702 0.00000 0.00000 -0.00000 -0.00000 1.24702 D39 -0.07081 0.00000 0.00000 -0.00000 -0.00000 -0.07081 D40 -3.11477 0.00000 0.00000 -0.00000 -0.00000 -3.11477 D41 1.95042 -0.00000 0.00000 -0.00000 -0.00000 1.95042 D42 -1.09354 -0.00000 0.00000 -0.00000 -0.00000 -1.09354 D43 -2.20289 -0.00000 0.00000 -0.00000 -0.00000 -2.20289 D44 1.03634 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0.00000 -3.13603 D63 -3.10264 -0.00000 0.00000 -0.00000 -0.00000 -3.10264 D64 0.10828 0.00000 0.00000 -0.00000 -0.00000 0.10828 D65 0.10687 -0.00000 0.00000 -0.00000 -0.00000 0.10687 D66 -2.96539 -0.00000 0.00000 -0.00000 -0.00000 -2.96539 D67 -0.04617 0.00000 0.00000 0.00000 0.00000 -0.04617 D68 3.02264 0.00000 0.00000 0.00000 0.00000 3.02264 D69 3.03001 0.00000 0.00000 0.00000 0.00000 3.03001 D70 -0.05150 -0.00000 0.00000 0.00000 0.00000 -0.05150 D71 0.09394 0.00000 0.00000 0.00000 0.00000 0.09394 D72 -3.10423 0.00000 0.00000 -0.00000 -0.00000 -3.10423 D73 -3.07043 0.00000 0.00000 0.00000 0.00000 -3.07043 D74 0.01459 0.00000 0.00000 -0.00000 -0.00000 0.01459 D75 0.00762 -0.00000 0.00000 0.00000 0.00000 0.00763 D76 3.13738 0.00000 0.00000 -0.00000 -0.00000 3.13737 D77 -3.12421 -0.00000 0.00000 0.00000 0.00000 -3.12421 D78 0.00554 0.00000 0.00000 0.00000 0.00000 0.00554 D79 -3.06108 0.00000 0.00000 0.00003 0.00003 -3.06104 D80 0.08037 0.00000 0.00000 0.00003 0.00003 0.08040 D81 0.09295 0.00000 0.00000 0.00003 0.00003 0.09298 D82 -3.04880 0.00000 0.00000 0.00003 0.00003 -3.04876 D83 -3.13844 -0.00000 0.00000 0.00000 0.00000 -3.13844 D84 0.01037 0.00000 0.00000 0.00000 0.00000 0.01037 D85 0.00330 -0.00000 0.00000 0.00000 0.00000 0.00331 D86 -3.13107 0.00000 0.00000 0.00000 0.00000 -3.13107 D87 3.13867 -0.00000 0.00000 -0.00000 -0.00000 3.13867 D88 -0.00176 0.00000 0.00000 -0.00000 -0.00000 -0.00176 D89 -0.00307 -0.00000 0.00000 -0.00000 -0.00000 -0.00307 D90 3.13969 0.00000 0.00000 -0.00000 -0.00000 3.13968 D91 -0.00119 0.00000 0.00000 -0.00000 -0.00000 -0.00119 D92 -3.14033 0.00000 0.00000 0.00000 0.00000 -3.14033 D93 3.13331 0.00000 0.00000 -0.00000 -0.00000 3.13330 D94 -0.00583 -0.00000 0.00000 -0.00000 -0.00000 -0.00583 D95 -0.00119 -0.00000 0.00000 -0.00000 -0.00000 -0.00119 D96 3.14154 -0.00000 0.00000 -0.00000 -0.00000 3.14154 D97 3.13796 -0.00000 0.00000 -0.00000 -0.00000 3.13796 D98 -0.00250 -0.00000 0.00000 -0.00000 -0.00000 -0.00250 D99 0.00142 -0.00000 0.00000 0.00000 0.00000 0.00142 D100 -3.14100 -0.00000 0.00000 0.00000 0.00000 -3.14100 D101 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D102 -0.00054 -0.00000 0.00000 -0.00000 -0.00000 -0.00054 D103 0.00073 0.00000 0.00000 0.00000 0.00000 0.00073 D104 3.14114 -0.00000 0.00000 0.00000 0.00000 3.14114 D105 -3.14003 0.00000 0.00000 0.00000 0.00000 -3.14003 D106 0.00038 -0.00000 0.00000 0.00000 0.00000 0.00038 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=-2.905818D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230414 5.330083 7.763596 2 9 0 -0.203578 7.355443 1.467814 3 9 0 3.054941 10.102379 4.835543 4 8 0 2.795738 5.892481 5.092399 5 1 0 1.848577 5.713665 5.056487 6 7 0 4.825372 6.250005 1.486283 7 7 0 4.794782 8.246439 2.543004 8 7 0 4.713262 7.233236 3.433531 9 7 0 1.924306 7.702738 8.770838 10 7 0 -0.168174 9.200034 15.905343 11 6 0 4.864257 7.603932 1.395709 12 6 0 4.719665 6.055147 2.783237 13 6 0 4.478085 7.503263 4.826040 14 6 0 2.992691 7.285279 5.184377 15 6 0 2.086296 8.055943 4.170264 16 6 0 1.291248 7.347100 3.270548 17 6 0 0.557317 8.048043 2.330700 18 6 0 0.529609 9.442653 2.312420 19 6 0 1.357726 10.111261 3.179560 20 6 0 2.141006 9.441476 4.067298 21 6 0 2.641612 7.810410 6.510102 22 6 0 2.259315 7.094468 7.629692 23 6 0 1.765542 5.490817 9.380487 24 6 0 1.654978 6.829082 9.751420 25 6 0 1.266451 7.316553 11.080809 26 6 0 1.070486 6.442319 12.152850 27 6 0 0.701264 6.922707 13.394994 28 6 0 0.523252 8.296111 13.582260 29 6 0 0.719687 9.179044 12.516705 30 6 0 1.088481 8.688656 11.278690 31 6 0 0.141666 8.795876 14.864534 32 1 0 4.952243 8.129948 0.460010 33 1 0 4.647776 5.110989 3.294408 34 1 0 1.281008 6.268629 3.235134 35 1 0 -0.185310 9.941276 1.667080 36 1 0 2.660967 8.883476 6.635187 37 1 0 1.585618 4.618595 9.986064 38 1 0 1.211458 5.378270 12.027272 39 1 0 0.551855 6.243780 14.221577 40 1 0 0.581583 10.239927 12.665829 41 1 0 1.242805 9.360572 10.447616 42 1 0 4.763427 8.531813 5.012636 43 1 0 5.075296 6.832086 5.440656 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.047218 0.000000 3 F 5.659342 5.431870 0.000000 4 O 2.787682 4.926842 4.225684 0.000000 5 H 2.760684 4.448073 4.556857 0.964561 0.000000 6 N 6.854540 5.149046 5.403031 4.153470 4.679244 7 N 6.506588 5.189751 3.424513 4.004586 4.627382 8 N 5.341908 5.296630 3.598284 2.868164 3.626224 9 N 2.595714 7.614635 4.745858 4.191340 4.214090 10 N 9.328333 14.554931 11.564739 11.689501 11.572370 11 C 7.256549 5.074436 4.620424 4.568737 5.105755 12 C 5.614807 5.259224 4.833565 3.010014 3.677964 13 C 4.289985 5.763463 2.963248 2.344325 3.189057 14 C 3.325090 4.902439 2.839298 1.409658 1.948159 15 C 4.512550 3.610743 2.359825 2.456462 2.515585 16 C 5.013768 2.341886 3.626484 2.774625 2.483606 17 C 6.301025 1.342844 4.090558 4.157397 3.813999 18 C 7.037137 2.367988 3.630247 5.046518 4.814035 19 C 6.680916 3.600317 2.371265 4.850251 4.806521 20 C 5.529391 4.075037 1.364651 3.751648 3.867891 21 C 2.809333 5.807475 2.868469 2.389997 2.671749 22 C 1.769695 6.640986 4.181845 2.858387 2.949019 23 C 1.690052 8.364488 6.601937 4.428355 4.330535 24 C 2.555302 8.505846 6.069615 4.887231 4.829496 25 C 3.984870 9.724822 7.068442 6.342534 6.261037 26 C 4.674190 10.799400 8.418853 7.288949 7.175983 27 C 6.048752 11.969278 9.429439 8.624457 8.503459 28 C 6.750450 12.172631 9.283163 9.111496 9.006349 29 C 6.299908 11.236367 8.081226 8.380441 8.302897 30 C 4.993987 9.984997 6.883293 7.000250 6.938597 31 C 8.172999 13.478359 10.524961 10.534155 10.421678 32 H 8.281906 5.310181 5.160962 5.578154 6.049692 33 H 5.085792 5.648864 5.461337 2.696952 3.362091 34 H 4.721145 2.551192 4.517277 2.425969 1.986818 35 H 8.016628 2.593563 4.534792 6.083765 5.787700 36 H 3.753036 6.102643 2.208996 3.368145 3.633177 37 H 2.421021 9.124262 7.665421 5.199532 5.056586 38 H 4.384009 10.835761 8.799808 7.132098 7.007872 39 H 6.734829 12.824389 10.452363 9.407460 9.271537 40 H 7.131417 11.590180 8.212783 9.008862 8.943960 41 H 4.942082 9.313937 5.943861 6.566399 6.536908 42 H 4.922907 6.214560 2.327437 3.293059 4.054656 43 H 3.968049 6.627511 3.891377 2.490086 3.436593 6 7 8 9 10 6 N 0.000000 7 N 2.259058 0.000000 8 N 2.184281 1.351394 0.000000 9 N 7.974419 6.879038 6.040327 0.000000 10 N 15.541797 14.286090 13.536721 7.584295 0.000000 11 C 1.357510 1.316787 2.076760 7.940126 15.440284 12 C 1.315764 2.205701 1.345666 6.810283 14.351688 13 C 3.584025 2.421747 1.437812 4.703511 12.133331 14 C 4.255163 3.338894 2.455308 3.765424 11.340038 15 C 4.238832 3.165464 2.849662 4.616955 12.004318 16 C 4.108193 3.689564 3.427784 5.548011 12.853066 17 C 4.707682 4.247416 4.376302 6.592668 13.642740 18 C 5.415633 4.435741 4.862239 6.832544 13.612984 19 C 5.459034 3.961832 4.427996 6.114277 12.849290 20 C 4.904379 3.285439 3.448838 5.019308 12.063578 21 C 5.695825 4.534769 3.753685 2.374247 9.904368 22 C 6.711128 5.799140 4.863011 1.335828 8.877641 23 C 8.500433 7.970001 6.862314 2.299885 7.750568 24 C 8.871257 7.989276 7.030801 1.340654 6.842227 25 C 10.288749 9.284822 8.388581 2.432668 5.374177 26 C 11.309810 10.463000 9.482715 3.708863 4.818763 27 C 12.620546 11.673681 10.743524 4.846349 3.499141 28 C 13.000286 11.836959 11.030983 5.046268 2.586864 29 C 12.128731 10.814382 10.111323 4.202630 3.503085 30 C 10.761161 9.499707 8.763778 2.821340 4.821474 31 C 14.401256 13.182317 12.410043 6.442507 1.158718 32 H 2.145581 2.092183 3.114969 8.855551 16.307117 33 H 2.144345 3.227579 2.127810 6.642721 14.104940 34 H 3.952384 4.091135 3.570741 5.754522 13.085391 35 H 6.226162 5.333013 5.869398 7.741118 14.257555 36 H 6.175032 4.658856 4.145577 2.549081 9.697424 37 H 9.241417 8.880267 7.717136 3.332180 7.687863 38 H 11.177332 10.536506 9.463399 4.063947 5.616822 39 H 13.433194 12.585792 11.605097 5.807128 3.477492 40 H 12.606009 11.144354 10.552075 4.838511 3.483958 41 H 10.139817 8.737318 8.109687 2.454473 5.639452 42 H 4.200672 2.486263 2.045090 4.782474 11.975737 43 H 4.004790 3.236583 2.078591 4.666571 11.941977 11 12 13 14 15 11 C 0.000000 12 C 2.084437 0.000000 13 C 3.453467 2.515639 0.000000 14 C 4.237725 3.203301 1.543477 0.000000 15 C 3.952156 3.586315 2.540896 1.563297 0.000000 16 C 4.043189 3.696032 3.549630 2.561537 1.394291 17 C 4.429580 4.636978 4.679309 3.828358 2.392036 18 C 4.796919 5.408645 5.066556 4.355362 2.792459 19 C 4.665253 5.283159 4.387390 3.831263 2.395129 20 C 4.234389 4.445842 3.129584 2.573405 1.390431 21 C 5.580305 4.613976 2.510585 1.468524 2.417333 22 C 6.775531 5.533682 3.598683 2.560042 3.594720 23 C 8.821789 7.250449 5.670169 4.725814 5.816285 24 C 8.984307 7.651591 5.716977 4.780739 5.730665 25 C 10.335761 9.075545 7.033604 6.144004 6.998176 26 C 11.465519 10.062606 8.149815 7.277710 8.207151 27 C 12.719175 11.380228 9.382345 8.532076 9.396711 28 C 12.955132 11.800452 9.640576 8.811602 9.543922 29 C 11.972259 10.977201 8.722392 7.906701 8.531825 30 C 10.635150 9.606955 7.384529 6.537287 7.205947 31 C 14.322460 13.207097 11.011211 10.203709 10.894792 32 H 1.077018 3.123504 4.436190 5.183914 4.688829 33 H 3.141129 1.076057 2.845640 3.322474 4.000132 34 H 4.243371 3.474787 3.778440 2.786214 2.171969 35 H 5.570902 6.356618 6.137605 5.433727 3.870479 36 H 5.826135 5.203383 2.912030 2.183832 2.662874 37 H 9.667260 7.985402 6.581302 5.669855 6.774184 38 H 11.459784 9.910492 8.188052 7.323570 8.346727 39 H 13.599622 12.175461 10.260493 9.418778 10.327988 40 H 12.341206 11.502248 9.172478 8.397351 8.899919 41 H 9.906448 9.041962 6.746759 5.922045 6.466736 42 H 3.735411 3.332568 1.083584 2.172291 2.846590 43 H 4.123334 2.791412 1.088527 2.146697 3.470712 16 17 18 19 20 16 C 0.000000 17 C 1.383217 0.000000 18 C 2.426819 1.395005 0.000000 19 C 2.766458 2.370251 1.372862 0.000000 20 C 2.396520 2.732307 2.382478 1.360228 0.000000 21 C 3.540176 4.676340 4.974466 4.246738 2.979643 22 C 4.472484 5.646717 6.064589 5.451383 4.267680 23 C 6.403287 7.595966 8.191588 7.743792 6.631640 24 C 6.511707 7.599856 7.964668 7.351898 6.274557 25 C 7.810359 8.809220 9.052507 8.381435 7.380344 26 C 8.930993 9.965757 10.301875 9.698638 8.690058 27 C 10.150497 11.122306 11.366752 10.721609 9.768468 28 C 10.383729 11.254345 11.328014 10.592794 9.719233 29 C 9.443204 10.249889 10.209459 9.405232 8.572135 30 C 8.122267 8.986603 9.015257 8.227527 7.326576 31 C 11.740571 12.563002 12.574753 11.821492 10.999749 32 H 4.681331 4.777192 4.971349 4.923627 4.757698 33 H 4.033242 5.127073 6.056973 5.986680 5.063040 34 H 1.079101 2.123215 3.389754 3.843800 3.391025 35 H 3.388375 2.139210 1.084526 2.167361 3.379733 36 H 3.944283 4.863322 4.851978 3.891947 2.678764 37 H 7.254622 8.451220 9.125323 8.749275 7.655092 38 H 8.975682 10.078646 10.552843 10.035169 8.985260 39 H 11.031276 12.026985 12.331315 11.727446 10.763831 40 H 9.856134 10.565029 10.384191 9.518837 8.775196 41 H 7.454309 8.250876 8.166811 7.307625 6.443739 42 H 4.061335 5.011804 5.103530 4.177753 2.932276 43 H 4.392451 5.618052 6.104441 5.448474 4.159938 21 22 23 24 25 21 C 0.000000 22 C 1.382826 0.000000 23 C 3.793036 2.425034 0.000000 24 C 3.527406 2.222022 1.393115 0.000000 25 C 4.798575 3.597958 2.544307 1.468283 0.000000 26 C 6.015041 4.722030 3.012384 2.501616 1.397126 27 C 7.207961 5.974590 4.393093 3.767488 2.414540 28 C 7.398565 6.315926 5.202677 4.255386 2.787317 29 C 6.453389 5.531618 4.953049 3.747518 2.414461 30 C 5.091460 4.150599 3.779915 2.472142 1.397675 31 C 8.775957 7.728012 6.605692 5.683514 4.215462 32 H 6.484191 7.728417 9.833361 9.944572 11.271559 33 H 4.653199 5.332319 6.744768 7.321317 8.770741 34 H 3.867008 4.577252 6.213302 6.551026 7.915363 35 H 5.998911 7.045087 9.116417 8.856013 9.880034 36 H 1.080505 2.085884 4.455175 3.865676 4.915635 37 H 4.835817 3.483720 1.076972 2.223988 2.929047 38 H 6.196758 4.835499 2.706502 2.735155 2.157721 39 H 8.141761 6.862364 5.047390 4.641311 3.394985 40 H 6.931035 6.170200 5.894852 4.613006 3.395210 41 H 4.456869 3.756223 4.048088 2.657633 2.139977 42 H 2.695353 3.896861 6.108444 5.917586 7.108334 43 H 2.832605 3.576377 5.317494 5.502842 6.823000 26 27 28 29 30 26 C 0.000000 27 C 1.382035 0.000000 28 C 2.404001 1.397495 0.000000 29 C 2.783004 2.421319 1.397700 0.000000 30 C 2.410499 2.783389 2.404165 1.381727 0.000000 31 C 3.708796 2.445703 1.428146 2.448107 3.710288 32 H 12.435379 13.669019 13.850524 12.821039 11.501506 33 H 9.645799 10.994504 11.532415 10.818027 9.445477 34 H 8.921891 10.197386 10.571087 9.743365 8.401928 35 H 11.125246 12.142559 12.049072 10.913953 9.776229 36 H 6.239670 7.306164 7.292232 6.200660 4.906403 37 H 2.878592 4.208541 5.252177 5.286934 4.299235 38 H 1.080668 2.125146 3.377189 3.863582 3.396197 39 H 2.141969 1.080049 2.149792 3.398608 3.863415 40 H 3.863159 3.398522 2.149807 1.080178 2.141855 41 H 3.384334 3.863093 3.387746 2.141900 1.079801 42 H 8.305808 9.452741 9.564156 8.548789 7.265897 43 H 7.825852 9.078098 9.441937 8.634234 7.309185 31 32 33 34 35 31 C 0.000000 32 H 15.201166 0.000000 33 H 12.951882 4.152184 0.000000 34 H 11.955252 4.964252 3.560726 0.000000 35 H 13.251100 5.579640 7.024144 4.254083 0.000000 36 H 8.606783 6.629522 5.416629 4.505782 5.822570 37 H 6.582868 10.696237 7.375468 6.956325 10.033574 38 H 4.568867 12.464621 9.388431 8.837380 11.406383 39 H 2.663615 14.570580 11.724454 11.010641 13.108405 40 H 2.667043 13.135323 11.430812 10.256628 11.029497 41 H 4.586999 10.725047 8.990059 7.847386 8.914850 42 H 10.885325 4.574227 3.829846 4.517606 6.137535 43 H 10.816962 5.148439 2.784121 4.424753 7.181986 36 37 38 39 40 36 H 0.000000 37 H 5.529373 0.000000 38 H 6.592581 2.209895 0.000000 39 H 8.304798 4.652898 2.449318 0.000000 40 H 6.521690 6.307821 4.943704 4.288407 0.000000 41 H 4.095536 4.776704 4.284276 4.943136 2.476075 42 H 2.678932 7.081436 8.471507 10.381572 8.886891 43 H 3.385866 6.143137 7.773438 9.895060 9.165695 41 42 43 41 H 0.000000 42 H 6.528447 0.000000 43 H 6.793443 1.780319 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3366379 0.0584630 0.0557306 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.4821835414 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.4469375615 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-47478.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= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1272. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 3138 3018. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1272. Iteration 1 A^-1*A deviation from orthogonality is 2.48D-15 for 1929 1813. Error on total polarization charges = 0.00602 SCF Done: E(RPW6B95D3) = -1756.79213802 A.U. after 5 cycles NFock= 5 Conv=0.40D-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 -0.000000587 -0.000000085 -0.000000170 2 9 -0.000000987 0.000001119 0.000000381 3 9 0.000000485 -0.000000139 0.000000036 4 8 -0.000000843 -0.000000081 -0.000000187 5 1 -0.000000920 0.000000213 -0.000000054 6 7 -0.000001401 -0.000000466 -0.000000569 7 7 -0.000000533 -0.000000562 -0.000000408 8 7 -0.000000727 -0.000000568 -0.000000450 9 7 0.000000352 -0.000000028 0.000000025 10 7 0.000002025 0.000000129 0.000000495 11 6 -0.000000870 -0.000000473 -0.000000451 12 6 -0.000001118 -0.000000520 -0.000000523 13 6 -0.000000410 -0.000000602 -0.000000391 14 6 -0.000000374 -0.000000093 -0.000000187 15 6 -0.000000300 0.000000162 0.000000087 16 6 -0.000000670 0.000000537 0.000000128 17 6 -0.000000625 0.000000862 0.000000292 18 6 -0.000000174 0.000000837 0.000000432 19 6 0.000000137 0.000000493 0.000000254 20 6 0.000000075 0.000000182 0.000000116 21 6 0.000000003 -0.000000144 -0.000000116 22 6 -0.000000050 -0.000000092 0.000000014 23 6 -0.000000227 -0.000000046 -0.000000114 24 6 0.000000236 -0.000000041 0.000000057 25 6 0.000000608 0.000000006 0.000000130 26 6 0.000000524 -0.000000018 0.000000079 27 6 0.000000867 0.000000015 0.000000207 28 6 0.000001346 0.000000062 0.000000326 29 6 0.000001456 0.000000100 0.000000353 30 6 0.000001096 0.000000028 0.000000234 31 6 0.000001714 0.000000111 0.000000456 32 1 -0.000000917 -0.000000451 -0.000000435 33 1 -0.000001391 -0.000000547 -0.000000582 34 1 -0.000001042 0.000000528 0.000000060 35 1 -0.000000127 0.000001089 0.000000567 36 1 0.000000358 -0.000000126 0.000000008 37 1 -0.000000422 -0.000000028 -0.000000108 38 1 0.000000152 -0.000000046 0.000000011 39 1 0.000000798 0.000000011 0.000000184 40 1 0.000001813 0.000000121 0.000000449 41 1 0.000001164 0.000000058 0.000000273 42 1 -0.000000018 -0.000000681 -0.000000373 43 1 -0.000000476 -0.000000826 -0.000000535 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002025 RMS 0.000000593 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 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= -1.82D-11 DEPred=-2.91D-12 R= 6.26D+00 Trust test= 6.26D+00 RLast= 6.38D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 0 0 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 0 0 Eigenvalues --- 0.00118 0.00374 0.00562 0.00670 0.01092 Eigenvalues --- 0.01192 0.01448 0.01524 0.01620 0.01842 Eigenvalues --- 0.01854 0.01887 0.01987 0.02093 0.02122 Eigenvalues --- 0.02124 0.02156 0.02182 0.02189 0.02216 Eigenvalues --- 0.02229 0.02235 0.02254 0.02260 0.02309 Eigenvalues --- 0.02316 0.02379 0.02430 0.02508 0.02523 Eigenvalues --- 0.02589 0.03442 0.04340 0.05220 0.05444 Eigenvalues --- 0.05612 0.06220 0.06337 0.07063 0.07480 Eigenvalues --- 0.08066 0.08121 0.09301 0.12795 0.13340 Eigenvalues --- 0.15384 0.15740 0.15838 0.15917 0.15987 Eigenvalues --- 0.16002 0.16007 0.16011 0.16043 0.16127 Eigenvalues --- 0.16250 0.16658 0.19948 0.21680 0.22053 Eigenvalues --- 0.22840 0.23067 0.23343 0.23425 0.23656 Eigenvalues --- 0.23944 0.24360 0.24790 0.24909 0.24939 Eigenvalues --- 0.25208 0.25849 0.25875 0.26305 0.26692 Eigenvalues --- 0.27597 0.31336 0.33003 0.34352 0.34673 Eigenvalues --- 0.34937 0.35396 0.35500 0.35800 0.35862 Eigenvalues --- 0.35884 0.35951 0.35999 0.36098 0.36286 Eigenvalues --- 0.36454 0.36566 0.37041 0.38380 0.39857 Eigenvalues --- 0.40607 0.41202 0.41747 0.42306 0.43012 Eigenvalues --- 0.43751 0.44637 0.45067 0.46122 0.46270 Eigenvalues --- 0.46810 0.47257 0.47452 0.47828 0.49460 Eigenvalues --- 0.49959 0.51695 0.52344 0.52817 0.53536 Eigenvalues --- 0.53623 0.54434 0.54755 0.56347 0.57064 Eigenvalues --- 0.60987 0.67491 1.28703 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 122 121 120 119 118 117 116 115 114 113 RFO step: Lambda=-4.04274633D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.17850229D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001872 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34424 -0.00000 0.00000 -0.00000 -0.00000 3.34424 R2 3.19374 -0.00000 0.00000 -0.00000 -0.00000 3.19374 R3 2.53761 0.00000 0.00000 -0.00000 -0.00000 2.53761 R4 2.57882 0.00000 0.00000 0.00000 0.00000 2.57882 R5 1.82276 0.00000 0.00000 0.00000 0.00000 1.82276 R6 2.66387 0.00000 0.00000 0.00000 0.00000 2.66387 R7 2.56532 -0.00000 0.00000 -0.00000 -0.00000 2.56532 R8 2.48643 0.00000 0.00000 0.00000 0.00000 2.48643 R9 2.55376 0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48837 -0.00000 0.00000 -0.00000 -0.00000 2.48837 R11 2.54294 -0.00000 0.00000 -0.00000 -0.00000 2.54294 R12 2.71707 0.00000 0.00000 0.00000 0.00000 2.71707 R13 2.52435 -0.00000 0.00000 -0.00000 -0.00000 2.52435 R14 2.53347 0.00000 0.00000 0.00000 0.00000 2.53347 R15 2.18966 -0.00000 0.00000 -0.00000 -0.00000 2.18966 R16 2.03527 -0.00000 0.00000 0.00000 0.00000 2.03527 R17 2.03345 0.00000 0.00000 0.00000 0.00000 2.03345 R18 2.91675 0.00000 0.00000 -0.00000 -0.00000 2.91675 R19 2.04768 0.00000 0.00000 0.00000 0.00000 2.04768 R20 2.05702 0.00000 0.00000 0.00000 0.00000 2.05702 R21 2.95420 -0.00000 0.00000 -0.00000 -0.00000 2.95420 R22 2.77511 -0.00000 0.00000 -0.00000 -0.00000 2.77511 R23 2.63483 -0.00000 0.00000 0.00000 0.00000 2.63483 R24 2.62753 -0.00000 0.00000 0.00000 0.00000 2.62753 R25 2.61390 0.00000 0.00000 -0.00000 -0.00000 2.61390 R26 2.03921 0.00000 0.00000 0.00000 0.00000 2.03921 R27 2.63618 -0.00000 0.00000 0.00000 0.00000 2.63618 R28 2.59433 -0.00000 0.00000 -0.00000 -0.00000 2.59433 R29 2.04946 -0.00000 0.00000 -0.00000 -0.00000 2.04946 R30 2.57046 0.00000 0.00000 0.00000 0.00000 2.57046 R31 2.61316 0.00000 0.00000 0.00000 0.00000 2.61316 R32 2.04186 0.00000 0.00000 0.00000 0.00000 2.04186 R33 2.63261 0.00000 0.00000 0.00000 0.00000 2.63261 R34 2.03518 -0.00000 0.00000 -0.00000 -0.00000 2.03518 R35 2.77465 -0.00000 0.00000 0.00000 0.00000 2.77465 R36 2.64018 -0.00000 0.00000 0.00000 0.00000 2.64018 R37 2.64122 0.00000 0.00000 0.00000 0.00000 2.64122 R38 2.61167 0.00000 0.00000 0.00000 0.00000 2.61167 R39 2.04217 -0.00000 0.00000 -0.00000 -0.00000 2.04217 R40 2.64088 0.00000 0.00000 0.00000 0.00000 2.64088 R41 2.04100 0.00000 0.00000 0.00000 0.00000 2.04100 R42 2.64127 0.00000 0.00000 0.00000 0.00000 2.64127 R43 2.69881 0.00000 0.00000 0.00000 0.00000 2.69881 R44 2.61109 0.00000 0.00000 0.00000 0.00000 2.61109 R45 2.04124 0.00000 0.00000 0.00000 0.00000 2.04124 R46 2.04053 0.00000 0.00000 -0.00000 -0.00000 2.04053 A1 1.55286 -0.00000 0.00000 -0.00000 -0.00000 1.55286 A2 1.89948 0.00000 0.00000 0.00000 0.00000 1.89948 A3 1.78828 -0.00000 0.00000 -0.00000 -0.00000 1.78828 A4 1.78391 0.00000 0.00000 0.00000 0.00000 1.78391 A5 1.91521 -0.00000 0.00000 -0.00000 -0.00000 1.91521 A6 2.10281 -0.00000 0.00000 0.00000 0.00000 2.10281 A7 2.25650 0.00000 0.00000 0.00000 0.00000 2.25650 A8 1.95894 -0.00000 0.00000 0.00000 0.00000 1.95894 A9 2.01197 -0.00000 0.00000 -0.00000 -0.00000 2.01197 A10 2.15007 -0.00000 0.00000 -0.00000 -0.00000 2.15007 A11 2.12112 0.00000 0.00000 0.00000 0.00000 2.12112 A12 1.92524 0.00000 0.00000 0.00000 0.00000 1.92524 A13 2.21875 -0.00000 0.00000 0.00000 0.00000 2.21875 A14 2.13919 -0.00000 0.00000 -0.00000 -0.00000 2.13919 A15 1.93450 0.00000 0.00000 0.00000 0.00000 1.93450 A16 1.87756 -0.00000 0.00000 -0.00000 -0.00000 1.87756 A17 1.91910 -0.00000 0.00000 0.00000 0.00000 1.91910 A18 1.92570 -0.00000 0.00000 0.00000 0.00000 1.92570 A19 1.88581 -0.00000 0.00000 0.00000 0.00000 1.88581 A20 1.92151 0.00000 0.00000 -0.00000 -0.00000 1.92151 A21 1.83263 0.00000 0.00000 0.00000 0.00000 1.83263 A22 1.94308 0.00000 0.00000 0.00000 0.00000 1.94308 A23 1.95931 -0.00000 0.00000 -0.00000 -0.00000 1.95931 A24 1.91532 -0.00000 0.00000 0.00000 0.00000 1.91532 A25 1.97051 0.00000 0.00000 0.00000 0.00000 1.97051 A26 1.84494 0.00000 0.00000 -0.00000 -0.00000 1.84494 A27 2.09276 0.00000 0.00000 0.00000 0.00000 2.09276 A28 2.11351 -0.00000 0.00000 -0.00000 -0.00000 2.11351 A29 2.07288 -0.00000 0.00000 -0.00000 -0.00000 2.07288 A30 2.07531 0.00000 0.00000 0.00000 0.00000 2.07531 A31 2.13493 0.00000 0.00000 -0.00000 -0.00000 2.13493 A32 2.07045 -0.00000 0.00000 0.00000 0.00000 2.07045 A33 2.06678 -0.00000 0.00000 -0.00000 -0.00000 2.06678 A34 2.08972 -0.00000 0.00000 -0.00000 -0.00000 2.08972 A35 2.12474 0.00000 0.00000 -0.00000 -0.00000 2.12474 A36 2.05626 0.00000 0.00000 0.00000 0.00000 2.05626 A37 2.07205 -0.00000 0.00000 -0.00000 -0.00000 2.07205 A38 2.15264 0.00000 0.00000 0.00000 0.00000 2.15264 A39 2.11738 -0.00000 0.00000 -0.00000 -0.00000 2.11738 A40 2.05698 -0.00000 0.00000 -0.00000 -0.00000 2.05698 A41 2.11133 0.00000 0.00000 0.00000 0.00000 2.11133 A42 2.11337 0.00000 0.00000 0.00000 0.00000 2.11337 A43 2.22921 -0.00000 0.00000 -0.00000 -0.00000 2.22921 A44 2.04357 0.00000 0.00000 0.00000 0.00000 2.04357 A45 2.01020 0.00000 0.00000 0.00000 0.00000 2.01020 A46 1.96628 0.00000 0.00000 0.00000 0.00000 1.96628 A47 2.19193 -0.00000 0.00000 -0.00000 -0.00000 2.19193 A48 2.12377 0.00000 0.00000 0.00000 0.00000 2.12377 A49 1.94758 0.00000 0.00000 0.00000 0.00000 1.94758 A50 2.10236 -0.00000 0.00000 -0.00000 -0.00000 2.10236 A51 2.23321 -0.00000 0.00000 0.00000 0.00000 2.23321 A52 1.99908 -0.00000 0.00000 -0.00000 -0.00000 1.99908 A53 2.09328 -0.00000 0.00000 -0.00000 -0.00000 2.09328 A54 2.19076 0.00000 0.00000 0.00000 0.00000 2.19076 A55 2.12246 0.00000 0.00000 0.00000 0.00000 2.12246 A56 2.08037 -0.00000 0.00000 -0.00000 -0.00000 2.08037 A57 2.08036 0.00000 0.00000 -0.00000 -0.00000 2.08036 A58 2.10554 0.00000 0.00000 0.00000 0.00000 2.10554 A59 2.10442 0.00000 0.00000 0.00000 0.00000 2.10442 A60 2.07321 -0.00000 0.00000 -0.00000 -0.00000 2.07321 A61 2.08986 0.00000 0.00000 0.00000 0.00000 2.08986 A62 2.10170 -0.00000 0.00000 -0.00000 -0.00000 2.10170 A63 2.09162 -0.00000 0.00000 0.00000 0.00000 2.09162 A64 2.09527 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0.00408 D9 3.13865 -0.00000 0.00000 -0.00000 -0.00000 3.13865 D10 -0.01312 0.00000 0.00000 0.00000 0.00000 -0.01312 D11 3.13016 0.00000 0.00000 0.00000 0.00000 3.13016 D12 -0.01427 0.00000 0.00000 0.00000 0.00000 -0.01427 D13 -3.02741 -0.00000 0.00000 -0.00000 -0.00000 -3.02741 D14 0.00631 0.00000 0.00000 0.00000 0.00000 0.00631 D15 -3.12838 -0.00000 0.00000 -0.00000 -0.00000 -3.12838 D16 0.01816 -0.00000 0.00000 -0.00000 -0.00000 0.01816 D17 -3.12503 -0.00000 0.00000 -0.00000 -0.00000 -3.12503 D18 3.01664 -0.00000 0.00000 0.00000 0.00000 3.01664 D19 -0.12655 0.00000 0.00000 0.00000 0.00000 -0.12655 D20 1.74106 -0.00000 0.00000 0.00000 0.00000 1.74106 D21 -0.36561 0.00000 0.00000 0.00000 0.00000 -0.36561 D22 -2.45820 0.00000 0.00000 0.00000 0.00000 -2.45820 D23 -1.24411 -0.00000 0.00000 -0.00000 -0.00000 -1.24411 D24 2.93240 -0.00000 0.00000 -0.00000 -0.00000 2.93240 D25 0.83981 0.00000 0.00000 -0.00000 -0.00000 0.83981 D26 0.00822 -0.00000 0.00000 -0.00000 -0.00000 0.00822 D27 -3.08352 -0.00000 0.00000 -0.00000 -0.00000 -3.08352 D28 -0.01022 0.00000 0.00000 0.00000 0.00000 -0.01022 D29 -3.14069 0.00000 0.00000 -0.00000 -0.00000 -3.14069 D30 1.21083 0.00000 0.00000 0.00000 0.00000 1.21083 D31 -0.87924 0.00000 0.00000 0.00000 0.00000 -0.87924 D32 -2.93236 -0.00000 0.00000 0.00000 0.00000 -2.93236 D33 -2.99446 0.00000 0.00000 0.00000 0.00000 -2.99446 D34 1.19865 -0.00000 0.00000 0.00000 0.00000 1.19865 D35 -0.85447 -0.00000 0.00000 0.00000 0.00000 -0.85447 D36 -0.89297 0.00000 0.00000 0.00000 0.00000 -0.89297 D37 -2.98304 -0.00000 0.00000 0.00000 0.00000 -2.98304 D38 1.24702 -0.00000 0.00000 0.00000 0.00000 1.24702 D39 -0.07081 -0.00000 0.00000 0.00000 0.00000 -0.07081 D40 -3.11477 -0.00000 0.00000 0.00000 0.00000 -3.11477 D41 1.95042 0.00000 0.00000 0.00000 0.00000 1.95042 D42 -1.09354 0.00000 0.00000 0.00000 0.00000 -1.09354 D43 -2.20289 0.00000 0.00000 0.00000 0.00000 -2.20289 D44 1.03634 0.00000 0.00000 0.00000 0.00000 1.03634 D45 0.08882 -0.00000 0.00000 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0.00000 -3.10264 D64 0.10828 0.00000 0.00000 0.00000 0.00000 0.10828 D65 0.10687 0.00000 0.00000 0.00000 0.00000 0.10687 D66 -2.96539 0.00000 0.00000 0.00000 0.00000 -2.96539 D67 -0.04617 -0.00000 0.00000 -0.00000 -0.00000 -0.04617 D68 3.02264 -0.00000 0.00000 -0.00000 -0.00000 3.02264 D69 3.03001 -0.00000 0.00000 -0.00000 -0.00000 3.03001 D70 -0.05150 0.00000 0.00000 -0.00000 -0.00000 -0.05150 D71 0.09394 -0.00000 0.00000 -0.00000 -0.00000 0.09394 D72 -3.10423 -0.00000 0.00000 0.00000 0.00000 -3.10423 D73 -3.07043 -0.00000 0.00000 -0.00000 -0.00000 -3.07043 D74 0.01459 -0.00000 0.00000 0.00000 0.00000 0.01459 D75 0.00763 0.00000 0.00000 -0.00000 -0.00000 0.00762 D76 3.13737 -0.00000 0.00000 0.00000 0.00000 3.13738 D77 -3.12421 0.00000 0.00000 -0.00000 -0.00000 -3.12421 D78 0.00554 -0.00000 0.00000 -0.00000 -0.00000 0.00554 D79 -3.06104 -0.00000 0.00000 -0.00003 -0.00003 -3.06107 D80 0.08040 -0.00000 0.00000 -0.00003 -0.00003 0.08037 D81 0.09298 -0.00000 0.00000 -0.00003 -0.00003 0.09295 D82 -3.04876 -0.00000 0.00000 -0.00003 -0.00003 -3.04880 D83 -3.13844 0.00000 0.00000 -0.00000 -0.00000 -3.13844 D84 0.01037 -0.00000 0.00000 -0.00000 -0.00000 0.01037 D85 0.00331 0.00000 0.00000 -0.00000 -0.00000 0.00330 D86 -3.13107 -0.00000 0.00000 -0.00000 -0.00000 -3.13107 D87 3.13867 0.00000 0.00000 0.00000 0.00000 3.13867 D88 -0.00176 -0.00000 0.00000 0.00000 0.00000 -0.00176 D89 -0.00307 0.00000 0.00000 0.00000 0.00000 -0.00307 D90 3.13968 -0.00000 0.00000 0.00000 0.00000 3.13969 D91 -0.00119 -0.00000 0.00000 0.00000 0.00000 -0.00119 D92 -3.14033 -0.00000 0.00000 -0.00000 -0.00000 -3.14033 D93 3.13330 -0.00000 0.00000 0.00000 0.00000 3.13331 D94 -0.00583 0.00000 0.00000 0.00000 0.00000 -0.00583 D95 -0.00119 0.00000 0.00000 0.00000 0.00000 -0.00119 D96 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 D97 3.13796 0.00000 0.00000 0.00000 0.00000 3.13796 D98 -0.00250 0.00000 0.00000 0.00000 0.00000 -0.00250 D99 0.00142 0.00000 0.00000 -0.00000 -0.00000 0.00142 D100 -3.14100 0.00000 0.00000 -0.00000 -0.00000 -3.14100 D101 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D102 -0.00054 0.00000 0.00000 0.00000 0.00000 -0.00054 D103 0.00073 -0.00000 0.00000 -0.00000 -0.00000 0.00073 D104 3.14114 0.00000 0.00000 -0.00000 -0.00000 3.14114 D105 -3.14003 -0.00000 0.00000 -0.00000 -0.00000 -3.14003 D106 0.00038 0.00000 0.00000 -0.00000 -0.00000 0.00038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000114 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-2.731974D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230424 5.330084 7.763597 2 9 0 -0.203582 7.355428 1.467819 3 9 0 3.054933 10.102380 4.835539 4 8 0 2.795746 5.892481 5.092401 5 1 0 1.848586 5.713661 5.056491 6 7 0 4.825375 6.250013 1.486282 7 7 0 4.794778 8.246447 2.543002 8 7 0 4.713263 7.233243 3.433529 9 7 0 1.924307 7.702738 8.770838 10 7 0 -0.168176 9.200036 15.905341 11 6 0 4.864256 7.603940 1.395707 12 6 0 4.719670 6.055154 2.783236 13 6 0 4.478087 7.503270 4.826038 14 6 0 2.992693 7.285280 5.184378 15 6 0 2.086294 8.055939 4.170265 16 6 0 1.291248 7.347092 3.270551 17 6 0 0.557312 8.048031 2.330703 18 6 0 0.529598 9.442642 2.312422 19 6 0 1.357715 10.111254 3.179560 20 6 0 2.140999 9.441472 4.067297 21 6 0 2.641613 7.810411 6.510102 22 6 0 2.259319 7.094469 7.629693 23 6 0 1.765550 5.490817 9.380487 24 6 0 1.654981 6.829082 9.751420 25 6 0 1.266452 7.316553 11.080808 26 6 0 1.070454 6.442317 12.152841 27 6 0 0.701230 6.922705 13.394985 28 6 0 0.523251 8.296112 13.582259 29 6 0 0.719719 9.179047 12.516712 30 6 0 1.088513 8.688659 11.278697 31 6 0 0.141665 8.795878 14.864533 32 1 0 4.952239 8.129956 0.460008 33 1 0 4.647786 5.110996 3.294407 34 1 0 1.281011 6.268621 3.235138 35 1 0 -0.185324 9.941261 1.667084 36 1 0 2.660964 8.883477 6.635186 37 1 0 1.585631 4.618594 9.986065 38 1 0 1.211398 5.378265 12.027258 39 1 0 0.551795 6.243775 14.221562 40 1 0 0.581640 10.239933 12.665842 41 1 0 1.242863 9.360577 10.447629 42 1 0 4.763424 8.531821 5.012634 43 1 0 5.075301 6.832096 5.440654 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.047214 0.000000 3 F 5.659342 5.431870 0.000000 4 O 2.787681 4.926843 4.225684 0.000000 5 H 2.760680 4.448074 4.556858 0.964561 0.000000 6 N 6.854541 5.149048 5.403029 4.153471 4.679246 7 N 6.506589 5.189753 3.424511 4.004587 4.627384 8 N 5.341909 5.296632 3.598282 2.868165 3.626225 9 N 2.595714 7.614632 4.745858 4.191340 4.214088 10 N 9.328333 14.554926 11.564738 11.689500 11.572367 11 C 7.256550 5.074440 4.620422 4.568738 5.105758 12 C 5.614808 5.259225 4.833563 3.010015 3.677966 13 C 4.289986 5.763464 2.963246 2.344325 3.189057 14 C 3.325090 4.902439 2.839298 1.409658 1.948159 15 C 4.512549 3.610743 2.359825 2.456462 2.515585 16 C 5.013765 2.341886 3.626484 2.774625 2.483608 17 C 6.301022 1.342844 4.090558 4.157398 3.814000 18 C 7.037134 2.367988 3.630247 5.046519 4.814036 19 C 6.680914 3.600317 2.371265 4.850251 4.806522 20 C 5.529389 4.075037 1.364651 3.751648 3.867892 21 C 2.809333 5.807474 2.868469 2.389997 2.671748 22 C 1.769695 6.640984 4.181845 2.858387 2.949016 23 C 1.690052 8.364483 6.601937 4.428354 4.330531 24 C 2.555302 8.505841 6.069615 4.887230 4.829493 25 C 3.984870 9.724817 7.068443 6.342534 6.261033 26 C 4.674190 10.799382 8.418856 7.288948 7.175975 27 C 6.048752 11.969261 9.429441 8.624456 8.503452 28 C 6.750450 12.172626 9.283163 9.111495 9.006346 29 C 6.299908 11.236374 8.081224 8.380441 8.302899 30 C 4.993987 9.985006 6.883291 7.000250 6.938600 31 C 8.173000 13.478354 10.524961 10.534155 10.421676 32 H 8.281907 5.310185 5.160959 5.578156 6.049695 33 H 5.085794 5.648864 5.461335 2.696953 3.362092 34 H 4.721142 2.551192 4.517277 2.425970 1.986819 35 H 8.016625 2.593563 4.534792 6.083765 5.787701 36 H 3.753036 6.102642 2.208996 3.368145 3.633176 37 H 2.421021 9.124257 7.665421 5.199530 5.056582 38 H 4.384009 10.835732 8.799813 7.132097 7.007859 39 H 6.734830 12.824364 10.452366 9.407459 9.271527 40 H 7.131417 11.590196 8.212779 9.008862 8.943965 41 H 4.942082 9.313958 5.943856 6.566399 6.536916 42 H 4.922907 6.214561 2.327436 3.293059 4.054656 43 H 3.968051 6.627511 3.891376 2.490086 3.436593 6 7 8 9 10 6 N 0.000000 7 N 2.259058 0.000000 8 N 2.184281 1.351394 0.000000 9 N 7.974419 6.879038 6.040328 0.000000 10 N 15.541797 14.286090 13.536721 7.584294 0.000000 11 C 1.357510 1.316787 2.076760 7.940127 15.440284 12 C 1.315764 2.205701 1.345666 6.810284 14.351688 13 C 3.584025 2.421747 1.437812 4.703512 12.133331 14 C 4.255163 3.338895 2.455308 3.765424 11.340037 15 C 4.238833 3.165464 2.849662 4.616953 12.004316 16 C 4.108194 3.689566 3.427785 5.548009 12.853063 17 C 4.707683 4.247418 4.376303 6.592665 13.642735 18 C 5.415634 4.435743 4.862240 6.832541 13.612979 19 C 5.459033 3.961832 4.427996 6.114275 12.849287 20 C 4.904378 3.285438 3.448837 5.019307 12.063576 21 C 5.695825 4.534769 3.753685 2.374247 9.904367 22 C 6.711129 5.799141 4.863012 1.335828 8.877640 23 C 8.500435 7.970002 6.862315 2.299885 7.750569 24 C 8.871259 7.989277 7.030802 1.340654 6.842227 25 C 10.288750 9.284822 8.388583 2.432668 5.374177 26 C 11.309815 10.463006 9.482722 3.708864 4.818763 27 C 12.620550 11.673687 10.743530 4.846349 3.499142 28 C 13.000286 11.836959 11.030983 5.046268 2.586864 29 C 12.128728 10.814376 10.111318 4.202629 3.503085 30 C 10.761158 9.499701 8.763772 2.821338 4.821474 31 C 14.401256 13.182316 12.410044 6.442506 1.158718 32 H 2.145581 2.092183 3.114969 8.855551 16.307116 33 H 2.144345 3.227579 2.127810 6.642722 14.104942 34 H 3.952387 4.091138 3.570743 5.754520 13.085388 35 H 6.226164 5.333015 5.869399 7.741115 14.257548 36 H 6.175032 4.658856 4.145577 2.549082 9.697423 37 H 9.241417 8.880267 7.717137 3.332180 7.687866 38 H 11.177341 10.536517 9.463412 4.063950 5.616822 39 H 13.433201 12.585800 11.605107 5.807129 3.477492 40 H 12.606003 11.144344 10.552065 4.838509 3.483958 41 H 10.139810 8.737307 8.109675 2.454470 5.639452 42 H 4.200672 2.486263 2.045090 4.782475 11.975737 43 H 4.004790 3.236583 2.078591 4.666573 11.941979 11 12 13 14 15 11 C 0.000000 12 C 2.084437 0.000000 13 C 3.453467 2.515640 0.000000 14 C 4.237725 3.203302 1.543477 0.000000 15 C 3.952157 3.586316 2.540896 1.563297 0.000000 16 C 4.043192 3.696034 3.549630 2.561537 1.394291 17 C 4.429582 4.636979 4.679309 3.828358 2.392036 18 C 4.796921 5.408645 5.066556 4.355362 2.792459 19 C 4.665253 5.283158 4.387390 3.831263 2.395129 20 C 4.234388 4.445842 3.129584 2.573405 1.390431 21 C 5.580305 4.613976 2.510586 1.468524 2.417333 22 C 6.775532 5.533683 3.598684 2.560042 3.594718 23 C 8.821790 7.250450 5.670170 4.725814 5.816283 24 C 8.984308 7.651593 5.716978 4.780739 5.730663 25 C 10.335761 9.075547 7.033605 6.144004 6.998174 26 C 11.465524 10.062613 8.149824 7.277711 8.207145 27 C 12.719179 11.380234 9.382353 8.532077 9.396705 28 C 12.955132 11.800454 9.640576 8.811602 9.543920 29 C 11.972255 10.977198 8.722386 7.906699 8.531827 30 C 10.635146 9.606951 7.384522 6.537285 7.205949 31 C 14.322460 13.207098 11.011211 10.203709 10.894790 32 H 1.077018 3.123504 4.436190 5.183914 4.688830 33 H 3.141129 1.076057 2.845640 3.322474 4.000132 34 H 4.243374 3.474790 3.778441 2.786214 2.171969 35 H 5.570904 6.356618 6.137605 5.433727 3.870479 36 H 5.826135 5.203383 2.912030 2.183832 2.662874 37 H 9.667261 7.985403 6.581302 5.669854 6.774182 38 H 11.459794 9.910504 8.188068 7.323574 8.346719 39 H 13.599629 12.175469 10.260504 9.418780 10.327981 40 H 12.341199 11.502242 9.172466 8.397348 8.899923 41 H 9.906440 9.041954 6.746744 5.922042 6.466742 42 H 3.735410 3.332568 1.083584 2.172291 2.846590 43 H 4.123334 2.791413 1.088527 2.146697 3.470712 16 17 18 19 20 16 C 0.000000 17 C 1.383217 0.000000 18 C 2.426819 1.395005 0.000000 19 C 2.766458 2.370251 1.372861 0.000000 20 C 2.396520 2.732306 2.382478 1.360228 0.000000 21 C 3.540175 4.676339 4.974465 4.246738 2.979642 22 C 4.472482 5.646715 6.064587 5.451382 4.267679 23 C 6.403284 7.595962 8.191584 7.743789 6.631639 24 C 6.511704 7.599852 7.964664 7.351895 6.274556 25 C 7.810356 8.809215 9.052503 8.381432 7.380342 26 C 8.930982 9.965743 10.301860 9.698629 8.690053 27 C 10.150487 11.122293 11.366738 10.721601 9.768463 28 C 10.383726 11.254341 11.328009 10.592790 9.719231 29 C 9.443208 10.249894 10.209464 9.405235 8.572136 30 C 8.122272 8.986610 9.015263 8.227531 7.326578 31 C 11.740568 12.562998 12.574748 11.821488 10.999747 32 H 4.681334 4.777195 4.971352 4.923628 4.757697 33 H 4.033242 5.127073 6.056973 5.986680 5.063039 34 H 1.079101 2.123215 3.389754 3.843801 3.391025 35 H 3.388375 2.139210 1.084526 2.167361 3.379733 36 H 3.944283 4.863321 4.851976 3.891946 2.678764 37 H 7.254619 8.451216 9.125319 8.749273 7.655090 38 H 8.975665 10.078623 10.552822 10.035156 8.985254 39 H 11.031261 12.026965 12.331296 11.727434 10.763825 40 H 9.856143 10.565042 10.384203 9.518844 8.775198 41 H 7.454322 8.250893 8.166828 7.307636 6.443744 42 H 4.061336 5.011804 5.103531 4.177753 2.932276 43 H 4.392452 5.618053 6.104441 5.448474 4.159938 21 22 23 24 25 21 C 0.000000 22 C 1.382826 0.000000 23 C 3.793035 2.425034 0.000000 24 C 3.527406 2.222022 1.393115 0.000000 25 C 4.798575 3.597958 2.544308 1.468283 0.000000 26 C 6.015042 4.722031 3.012384 2.501616 1.397126 27 C 7.207962 5.974591 4.393093 3.767489 2.414540 28 C 7.398565 6.315926 5.202679 4.255386 2.787317 29 C 6.453387 5.531617 4.953050 3.747518 2.414461 30 C 5.091457 4.150597 3.779917 2.472142 1.397675 31 C 8.775956 7.728012 6.605694 5.683515 4.215462 32 H 6.484191 7.728417 9.833362 9.944573 11.271559 33 H 4.653199 5.332320 6.744770 7.321319 8.770743 34 H 3.867007 4.577250 6.213298 6.551023 7.915359 35 H 5.998910 7.045084 9.116412 8.856008 9.880028 36 H 1.080505 2.085884 4.455175 3.865677 4.915635 37 H 4.835816 3.483720 1.076972 2.223989 2.929048 38 H 6.196762 4.835501 2.706501 2.735155 2.157721 39 H 8.141763 6.862365 5.047390 4.641311 3.394985 40 H 6.931032 6.170198 5.894854 4.613006 3.395210 41 H 4.456864 3.756221 4.048090 2.657633 2.139977 42 H 2.695353 3.896861 6.108445 5.917587 7.108335 43 H 2.832606 3.576379 5.317496 5.502845 6.823003 26 27 28 29 30 26 C 0.000000 27 C 1.382035 0.000000 28 C 2.404001 1.397495 0.000000 29 C 2.783004 2.421319 1.397700 0.000000 30 C 2.410499 2.783389 2.404165 1.381727 0.000000 31 C 3.708796 2.445703 1.428147 2.448107 3.710288 32 H 12.435383 13.669022 13.850524 12.821035 11.501503 33 H 9.645806 10.994510 11.532417 10.818024 9.445474 34 H 8.921880 10.197375 10.571084 9.743369 8.401933 35 H 11.125228 12.142542 12.049066 10.913959 9.776236 36 H 6.239672 7.306166 7.292231 6.200656 4.906399 37 H 2.878592 4.208542 5.252180 5.286938 4.299238 38 H 1.080668 2.125146 3.377189 3.863581 3.396197 39 H 2.141969 1.080049 2.149792 3.398608 3.863415 40 H 3.863159 3.398522 2.149807 1.080178 2.141855 41 H 3.384334 3.863093 3.387746 2.141899 1.079801 42 H 8.305819 9.452750 9.564157 8.548780 7.265887 43 H 7.825866 9.078110 9.441939 8.634226 7.309175 31 32 33 34 35 31 C 0.000000 32 H 15.201165 0.000000 33 H 12.951884 4.152184 0.000000 34 H 11.955248 4.964255 3.560727 0.000000 35 H 13.251094 5.579643 7.024144 4.254083 0.000000 36 H 8.606782 6.629522 5.416629 4.505782 5.822569 37 H 6.582871 10.696237 7.375469 6.956321 10.033570 38 H 4.568866 12.464629 9.388444 8.837361 11.406357 39 H 2.663615 14.570585 11.724463 11.010626 13.108382 40 H 2.667043 13.135316 11.430806 10.256638 11.029511 41 H 4.586999 10.725040 8.990051 7.847399 8.914870 42 H 10.885325 4.574227 3.829846 4.517607 6.137535 43 H 10.816963 5.148439 2.784122 4.424754 7.181986 36 37 38 39 40 36 H 0.000000 37 H 5.529373 0.000000 38 H 6.592586 2.209891 0.000000 39 H 8.304801 4.652898 2.449317 0.000000 40 H 6.521685 6.307825 4.943704 4.288407 0.000000 41 H 4.095530 4.776707 4.284276 4.943136 2.476075 42 H 2.678932 7.081437 8.471527 10.381586 8.886875 43 H 3.385866 6.143139 7.773462 9.895078 9.165679 41 42 43 41 H 0.000000 42 H 6.528428 0.000000 43 H 6.793423 1.780319 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3366377 0.0584630 0.0557307 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.4822466477 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.4470006687 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-47478.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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3000. Iteration 1 A*A^-1 deviation from orthogonality is 1.99D-15 for 1217 919. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3000. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 3227 1777. Error on total polarization charges = 0.00602 SCF Done: E(RPW6B95D3) = -1756.79213802 A.U. after 6 cycles NFock= 6 Conv=0.77D-09 -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 -0.000000560 -0.000000071 -0.000000156 2 9 -0.000000990 0.000001122 0.000000387 3 9 0.000000440 -0.000000124 0.000000026 4 8 -0.000000838 -0.000000064 -0.000000254 5 1 -0.000000904 0.000000230 -0.000000095 6 7 -0.000001276 -0.000000482 -0.000000518 7 7 -0.000000520 -0.000000529 -0.000000389 8 7 -0.000000665 -0.000000566 -0.000000455 9 7 0.000000352 -0.000000048 0.000000048 10 7 0.000002024 0.000000130 0.000000508 11 6 -0.000000974 -0.000000489 -0.000000452 12 6 -0.000001241 -0.000000538 -0.000000541 13 6 -0.000000361 -0.000000589 -0.000000402 14 6 -0.000000390 -0.000000165 -0.000000140 15 6 -0.000000326 0.000000225 0.000000007 16 6 -0.000000698 0.000000516 0.000000144 17 6 -0.000000618 0.000000820 0.000000309 18 6 -0.000000184 0.000000834 0.000000389 19 6 0.000000172 0.000000492 0.000000318 20 6 0.000000113 0.000000199 0.000000122 21 6 0.000000009 -0.000000112 -0.000000041 22 6 -0.000000028 -0.000000074 -0.000000095 23 6 -0.000000268 -0.000000057 -0.000000045 24 6 0.000000237 -0.000000033 0.000000016 25 6 0.000000619 -0.000000002 0.000000145 26 6 0.000000507 -0.000000008 0.000000141 27 6 0.000000885 0.000000047 0.000000198 28 6 0.000001342 0.000000078 0.000000345 29 6 0.000001440 0.000000052 0.000000367 30 6 0.000001076 0.000000072 0.000000272 31 6 0.000001735 0.000000083 0.000000362 32 1 -0.000000910 -0.000000446 -0.000000429 33 1 -0.000001397 -0.000000545 -0.000000588 34 1 -0.000001033 0.000000532 0.000000058 35 1 -0.000000131 0.000001102 0.000000556 36 1 0.000000370 -0.000000150 0.000000004 37 1 -0.000000429 -0.000000026 -0.000000096 38 1 0.000000165 -0.000000047 0.000000007 39 1 0.000000806 0.000000019 0.000000172 40 1 0.000001810 0.000000103 0.000000441 41 1 0.000001154 0.000000049 0.000000273 42 1 -0.000000020 -0.000000713 -0.000000373 43 1 -0.000000494 -0.000000824 -0.000000546 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002024 RMS 0.000000593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000074 RMS 0.000000015 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= 5.00D-11 DEPred=-2.73D-12 R=-1.83D+01 Trust test=-1.83D+01 RLast= 6.20D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 0 0 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 0 Eigenvalues --- 0.00118 0.00374 0.00562 0.00670 0.01092 Eigenvalues --- 0.01192 0.01448 0.01524 0.01620 0.01842 Eigenvalues --- 0.01854 0.01887 0.01987 0.02093 0.02122 Eigenvalues --- 0.02124 0.02156 0.02182 0.02189 0.02216 Eigenvalues --- 0.02229 0.02235 0.02254 0.02260 0.02309 Eigenvalues --- 0.02316 0.02379 0.02430 0.02508 0.02523 Eigenvalues --- 0.02589 0.03442 0.04340 0.05220 0.05444 Eigenvalues --- 0.05612 0.06220 0.06337 0.07063 0.07480 Eigenvalues --- 0.08066 0.08121 0.09301 0.12795 0.13340 Eigenvalues --- 0.15384 0.15740 0.15838 0.15917 0.15987 Eigenvalues --- 0.16002 0.16007 0.16011 0.16043 0.16127 Eigenvalues --- 0.16250 0.16658 0.19948 0.21680 0.22053 Eigenvalues --- 0.22840 0.23067 0.23343 0.23425 0.23656 Eigenvalues --- 0.23944 0.24360 0.24790 0.24909 0.24939 Eigenvalues --- 0.25208 0.25849 0.25875 0.26305 0.26692 Eigenvalues --- 0.27597 0.31336 0.33003 0.34352 0.34673 Eigenvalues --- 0.34937 0.35396 0.35500 0.35800 0.35862 Eigenvalues --- 0.35884 0.35951 0.35999 0.36098 0.36286 Eigenvalues --- 0.36454 0.36566 0.37041 0.38380 0.39857 Eigenvalues --- 0.40607 0.41202 0.41747 0.42306 0.43012 Eigenvalues --- 0.43751 0.44637 0.45067 0.46122 0.46270 Eigenvalues --- 0.46810 0.47257 0.47452 0.47828 0.49460 Eigenvalues --- 0.49959 0.51695 0.52344 0.52817 0.53536 Eigenvalues --- 0.53623 0.54434 0.54755 0.56347 0.57064 Eigenvalues --- 0.60987 0.67491 1.28703 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 123 122 121 120 119 118 117 116 115 114 RFO step: Lambda=-1.99448138D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.17850229D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000895 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34424 0.00000 0.00000 0.00000 0.00000 3.34424 R2 3.19374 0.00000 0.00000 0.00000 0.00000 3.19374 R3 2.53761 -0.00000 0.00000 -0.00000 -0.00000 2.53761 R4 2.57882 0.00000 0.00000 -0.00000 -0.00000 2.57882 R5 1.82276 -0.00000 0.00000 -0.00000 -0.00000 1.82276 R6 2.66387 -0.00000 0.00000 -0.00000 -0.00000 2.66387 R7 2.56532 0.00000 0.00000 -0.00000 -0.00000 2.56532 R8 2.48643 -0.00000 0.00000 -0.00000 -0.00000 2.48643 R9 2.55376 -0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48837 -0.00000 0.00000 0.00000 0.00000 2.48837 R11 2.54294 0.00000 0.00000 0.00000 0.00000 2.54294 R12 2.71707 -0.00000 0.00000 -0.00000 -0.00000 2.71707 R13 2.52435 0.00000 0.00000 0.00000 0.00000 2.52435 R14 2.53347 0.00000 0.00000 -0.00000 -0.00000 2.53347 R15 2.18966 0.00000 0.00000 0.00000 0.00000 2.18966 R16 2.03527 -0.00000 0.00000 -0.00000 -0.00000 2.03527 R17 2.03345 0.00000 0.00000 -0.00000 -0.00000 2.03345 R18 2.91675 -0.00000 0.00000 0.00000 0.00000 2.91675 R19 2.04768 -0.00000 0.00000 -0.00000 -0.00000 2.04768 R20 2.05702 -0.00000 0.00000 -0.00000 -0.00000 2.05702 R21 2.95420 0.00000 0.00000 0.00000 0.00000 2.95420 R22 2.77511 0.00000 0.00000 0.00000 0.00000 2.77511 R23 2.63483 -0.00000 0.00000 -0.00000 -0.00000 2.63483 R24 2.62753 0.00000 0.00000 -0.00000 -0.00000 2.62753 R25 2.61390 -0.00000 0.00000 0.00000 0.00000 2.61390 R26 2.03921 -0.00000 0.00000 -0.00000 -0.00000 2.03921 R27 2.63618 -0.00000 0.00000 -0.00000 -0.00000 2.63618 R28 2.59433 -0.00000 0.00000 -0.00000 -0.00000 2.59433 R29 2.04946 -0.00000 0.00000 -0.00000 -0.00000 2.04946 R30 2.57046 -0.00000 0.00000 -0.00000 -0.00000 2.57046 R31 2.61316 0.00000 0.00000 -0.00000 -0.00000 2.61316 R32 2.04186 -0.00000 0.00000 -0.00000 -0.00000 2.04186 R33 2.63261 -0.00000 0.00000 -0.00000 -0.00000 2.63261 R34 2.03518 0.00000 0.00000 0.00000 0.00000 2.03518 R35 2.77465 0.00000 0.00000 0.00000 0.00000 2.77465 R36 2.64018 0.00000 0.00000 0.00000 0.00000 2.64018 R37 2.64122 0.00000 0.00000 -0.00000 -0.00000 2.64122 R38 2.61167 -0.00000 0.00000 -0.00000 -0.00000 2.61167 R39 2.04217 0.00000 0.00000 0.00000 0.00000 2.04217 R40 2.64088 -0.00000 0.00000 -0.00000 -0.00000 2.64088 R41 2.04100 -0.00000 0.00000 -0.00000 -0.00000 2.04100 R42 2.64127 -0.00000 0.00000 -0.00000 -0.00000 2.64127 R43 2.69881 -0.00000 0.00000 -0.00000 -0.00000 2.69881 R44 2.61109 -0.00000 0.00000 -0.00000 -0.00000 2.61109 R45 2.04124 -0.00000 0.00000 -0.00000 -0.00000 2.04124 R46 2.04053 -0.00000 0.00000 0.00000 0.00000 2.04053 A1 1.55286 0.00000 0.00000 0.00000 0.00000 1.55286 A2 1.89948 -0.00000 0.00000 -0.00000 -0.00000 1.89948 A3 1.78828 0.00000 0.00000 0.00000 0.00000 1.78828 A4 1.78391 -0.00000 0.00000 -0.00000 -0.00000 1.78391 A5 1.91521 0.00000 0.00000 0.00000 0.00000 1.91521 A6 2.10281 0.00000 0.00000 0.00000 0.00000 2.10281 A7 2.25650 -0.00000 0.00000 -0.00000 -0.00000 2.25650 A8 1.95894 0.00000 0.00000 -0.00000 -0.00000 1.95894 A9 2.01197 0.00000 0.00000 0.00000 0.00000 2.01197 A10 2.15007 -0.00000 0.00000 0.00000 0.00000 2.15007 A11 2.12112 -0.00000 0.00000 -0.00000 -0.00000 2.12112 A12 1.92524 -0.00000 0.00000 -0.00000 -0.00000 1.92524 A13 2.21875 0.00000 0.00000 -0.00000 -0.00000 2.21875 A14 2.13919 0.00000 0.00000 0.00000 0.00000 2.13919 A15 1.93450 -0.00000 0.00000 -0.00000 -0.00000 1.93450 A16 1.87756 0.00000 0.00000 0.00000 0.00000 1.87756 A17 1.91910 0.00000 0.00000 -0.00000 -0.00000 1.91910 A18 1.92570 0.00000 0.00000 0.00000 0.00000 1.92570 A19 1.88581 0.00000 0.00000 -0.00000 -0.00000 1.88581 A20 1.92151 -0.00000 0.00000 0.00000 0.00000 1.92151 A21 1.83263 -0.00000 0.00000 -0.00000 -0.00000 1.83263 A22 1.94308 -0.00000 0.00000 -0.00000 -0.00000 1.94308 A23 1.95931 0.00000 0.00000 0.00000 0.00000 1.95931 A24 1.91532 0.00000 0.00000 -0.00000 -0.00000 1.91532 A25 1.97051 -0.00000 0.00000 -0.00000 -0.00000 1.97051 A26 1.84494 -0.00000 0.00000 0.00000 0.00000 1.84494 A27 2.09276 -0.00000 0.00000 -0.00000 -0.00000 2.09276 A28 2.11351 0.00000 0.00000 0.00000 0.00000 2.11351 A29 2.07288 0.00000 0.00000 0.00000 0.00000 2.07288 A30 2.07531 -0.00000 0.00000 -0.00000 -0.00000 2.07531 A31 2.13493 -0.00000 0.00000 0.00000 0.00000 2.13493 A32 2.07045 0.00000 0.00000 -0.00000 -0.00000 2.07045 A33 2.06678 -0.00000 0.00000 -0.00000 -0.00000 2.06678 A34 2.08972 -0.00000 0.00000 -0.00000 -0.00000 2.08972 A35 2.12474 0.00000 0.00000 0.00000 0.00000 2.12474 A36 2.05626 -0.00000 0.00000 -0.00000 -0.00000 2.05626 A37 2.07205 0.00000 0.00000 0.00000 0.00000 2.07205 A38 2.15264 -0.00000 0.00000 -0.00000 -0.00000 2.15264 A39 2.11738 0.00000 0.00000 0.00000 0.00000 2.11738 A40 2.05698 0.00000 0.00000 0.00000 0.00000 2.05698 A41 2.11133 -0.00000 0.00000 -0.00000 -0.00000 2.11133 A42 2.11337 -0.00000 0.00000 -0.00000 -0.00000 2.11337 A43 2.22921 0.00000 0.00000 0.00000 0.00000 2.22921 A44 2.04357 -0.00000 0.00000 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2.09162 0.00000 0.00000 0.00000 0.00000 2.09162 A64 2.09527 0.00000 0.00000 0.00000 0.00000 2.09527 A65 2.09238 -0.00000 0.00000 -0.00000 -0.00000 2.09238 A66 2.09554 -0.00000 0.00000 -0.00000 -0.00000 2.09554 A67 2.09022 0.00000 0.00000 0.00000 0.00000 2.09022 A68 2.09117 0.00000 0.00000 0.00000 0.00000 2.09117 A69 2.10179 -0.00000 0.00000 -0.00000 -0.00000 2.10179 A70 2.10512 -0.00000 0.00000 -0.00000 -0.00000 2.10512 A71 2.07568 -0.00000 0.00000 0.00000 0.00000 2.07568 A72 2.10239 0.00000 0.00000 0.00000 0.00000 2.10239 A73 3.14039 -0.00000 0.00000 -0.00000 -0.00000 3.14039 A74 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D1 -0.00331 -0.00000 0.00000 -0.00000 -0.00000 -0.00331 D2 3.08612 -0.00000 0.00000 -0.00000 -0.00000 3.08612 D3 -0.00231 0.00000 0.00000 -0.00000 -0.00000 -0.00231 D4 3.13036 0.00000 0.00000 -0.00000 -0.00000 3.13036 D5 -2.86312 0.00000 0.00000 0.00000 0.00000 -2.86311 D6 -0.79163 0.00000 0.00000 0.00000 0.00000 -0.79163 D7 1.27285 0.00000 0.00000 0.00000 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1.03634 -0.00000 0.00000 -0.00000 -0.00000 1.03634 D45 0.08882 0.00000 0.00000 0.00000 0.00000 0.08882 D46 -3.02962 0.00000 0.00000 0.00000 0.00000 -3.02962 D47 -1.97871 0.00000 0.00000 0.00000 0.00000 -1.97871 D48 1.18604 0.00000 0.00000 0.00000 0.00000 1.18604 D49 2.21045 0.00000 0.00000 0.00000 0.00000 2.21045 D50 -0.90800 -0.00000 0.00000 0.00000 0.00000 -0.90800 D51 -3.07612 -0.00000 0.00000 0.00000 0.00000 -3.07612 D52 -0.01163 -0.00000 0.00000 -0.00000 -0.00000 -0.01163 D53 -0.02989 0.00000 0.00000 0.00000 0.00000 -0.02989 D54 3.03459 0.00000 0.00000 -0.00000 -0.00000 3.03459 D55 0.05172 -0.00000 0.00000 -0.00000 -0.00000 0.05172 D56 3.13505 -0.00000 0.00000 -0.00000 -0.00000 3.13505 D57 -2.99332 -0.00000 0.00000 -0.00000 -0.00000 -2.99332 D58 0.09000 -0.00000 0.00000 -0.00000 -0.00000 0.09000 D59 3.13999 -0.00000 0.00000 0.00000 0.00000 3.13999 D60 -0.06866 -0.00000 0.00000 0.00000 0.00000 -0.06866 D61 0.07263 0.00000 0.00000 0.00000 0.00000 0.07263 D62 -3.13603 0.00000 0.00000 0.00000 0.00000 -3.13603 D63 -3.10264 -0.00000 0.00000 -0.00000 -0.00000 -3.10264 D64 0.10828 -0.00000 0.00000 -0.00000 -0.00000 0.10828 D65 0.10687 -0.00000 0.00000 -0.00000 -0.00000 0.10687 D66 -2.96539 -0.00000 0.00000 -0.00000 -0.00000 -2.96539 D67 -0.04617 0.00000 0.00000 0.00000 0.00000 -0.04617 D68 3.02264 0.00000 0.00000 0.00000 0.00000 3.02264 D69 3.03001 0.00000 0.00000 0.00000 0.00000 3.03001 D70 -0.05150 -0.00000 0.00000 -0.00000 -0.00000 -0.05150 D71 0.09394 0.00000 0.00000 0.00000 0.00000 0.09394 D72 -3.10423 0.00000 0.00000 -0.00000 -0.00000 -3.10423 D73 -3.07043 0.00000 0.00000 0.00000 0.00000 -3.07043 D74 0.01459 0.00000 0.00000 -0.00000 -0.00000 0.01459 D75 0.00762 0.00000 0.00000 0.00000 0.00000 0.00762 D76 3.13738 0.00000 0.00000 -0.00000 -0.00000 3.13737 D77 -3.12421 -0.00000 0.00000 0.00000 0.00000 -3.12421 D78 0.00554 0.00000 0.00000 0.00000 0.00000 0.00554 D79 -3.06107 0.00000 0.00000 0.00001 0.00001 -3.06106 D80 0.08037 0.00000 0.00000 0.00001 0.00001 0.08038 D81 0.09295 0.00000 0.00000 0.00002 0.00002 0.09296 D82 -3.04880 0.00000 0.00000 0.00002 0.00002 -3.04878 D83 -3.13844 -0.00000 0.00000 0.00000 0.00000 -3.13844 D84 0.01037 0.00000 0.00000 0.00000 0.00000 0.01037 D85 0.00330 -0.00000 0.00000 0.00000 0.00000 0.00330 D86 -3.13107 0.00000 0.00000 0.00000 0.00000 -3.13107 D87 3.13867 -0.00000 0.00000 -0.00000 -0.00000 3.13867 D88 -0.00176 0.00000 0.00000 -0.00000 -0.00000 -0.00176 D89 -0.00307 -0.00000 0.00000 -0.00000 -0.00000 -0.00307 D90 3.13969 0.00000 0.00000 -0.00000 -0.00000 3.13969 D91 -0.00119 0.00000 0.00000 -0.00000 -0.00000 -0.00119 D92 -3.14033 0.00000 0.00000 0.00000 0.00000 -3.14033 D93 3.13331 0.00000 0.00000 -0.00000 -0.00000 3.13331 D94 -0.00583 -0.00000 0.00000 -0.00000 -0.00000 -0.00583 D95 -0.00119 -0.00000 0.00000 -0.00000 -0.00000 -0.00119 D96 3.14154 -0.00000 0.00000 -0.00000 -0.00000 3.14154 D97 3.13796 -0.00000 0.00000 -0.00000 -0.00000 3.13796 D98 -0.00250 -0.00000 0.00000 -0.00000 -0.00000 -0.00250 D99 0.00142 -0.00000 0.00000 0.00000 0.00000 0.00142 D100 -3.14100 -0.00000 0.00000 0.00000 0.00000 -3.14100 D101 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D102 -0.00054 -0.00000 0.00000 -0.00000 -0.00000 -0.00054 D103 0.00073 0.00000 0.00000 0.00000 0.00000 0.00073 D104 3.14114 -0.00000 0.00000 0.00000 0.00000 3.14114 D105 -3.14003 0.00000 0.00000 0.00000 0.00000 -3.14003 D106 0.00038 -0.00000 0.00000 0.00000 0.00000 0.00038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000055 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-7.110399D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230419 5.330083 7.763597 2 9 0 -0.203580 7.355435 1.467816 3 9 0 3.054937 10.102380 4.835541 4 8 0 2.795742 5.892481 5.092400 5 1 0 1.848582 5.713663 5.056488 6 7 0 4.825374 6.250009 1.486282 7 7 0 4.794780 8.246443 2.543003 8 7 0 4.713262 7.233239 3.433530 9 7 0 1.924307 7.702738 8.770838 10 7 0 -0.168175 9.200035 15.905342 11 6 0 4.864256 7.603936 1.395708 12 6 0 4.719668 6.055151 2.783237 13 6 0 4.478086 7.503266 4.826039 14 6 0 2.992692 7.285280 5.184378 15 6 0 2.086295 8.055941 4.170265 16 6 0 1.291248 7.347096 3.270550 17 6 0 0.557315 8.048037 2.330702 18 6 0 0.529603 9.442647 2.312421 19 6 0 1.357720 10.111258 3.179560 20 6 0 2.141002 9.441474 4.067298 21 6 0 2.641613 7.810411 6.510102 22 6 0 2.259317 7.094468 7.629692 23 6 0 1.765546 5.490817 9.380487 24 6 0 1.654979 6.829082 9.751420 25 6 0 1.266452 7.316553 11.080808 26 6 0 1.070469 6.442318 12.152845 27 6 0 0.701246 6.922706 13.394989 28 6 0 0.523252 8.296111 13.582259 29 6 0 0.719704 9.179046 12.516708 30 6 0 1.088498 8.688657 11.278693 31 6 0 0.141665 8.795877 14.864533 32 1 0 4.952240 8.129952 0.460009 33 1 0 4.647781 5.110992 3.294408 34 1 0 1.281010 6.268625 3.235136 35 1 0 -0.185318 9.941268 1.667082 36 1 0 2.660966 8.883476 6.635187 37 1 0 1.585624 4.618594 9.986065 38 1 0 1.211427 5.378267 12.027265 39 1 0 0.551823 6.243778 14.221569 40 1 0 0.581613 10.239930 12.665835 41 1 0 1.242835 9.360574 10.447623 42 1 0 4.763426 8.531818 5.012635 43 1 0 5.075299 6.832091 5.440655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.047216 0.000000 3 F 5.659342 5.431870 0.000000 4 O 2.787682 4.926842 4.225684 0.000000 5 H 2.760683 4.448073 4.556858 0.964561 0.000000 6 N 6.854541 5.149047 5.403031 4.153470 4.679244 7 N 6.506589 5.189752 3.424513 4.004587 4.627382 8 N 5.341909 5.296631 3.598284 2.868164 3.626224 9 N 2.595714 7.614634 4.745858 4.191340 4.214089 10 N 9.328333 14.554928 11.564738 11.689501 11.572369 11 C 7.256550 5.074437 4.620423 4.568737 5.105755 12 C 5.614808 5.259224 4.833565 3.010014 3.677964 13 C 4.289986 5.763463 2.963248 2.344325 3.189057 14 C 3.325090 4.902439 2.839298 1.409658 1.948159 15 C 4.512550 3.610743 2.359825 2.456462 2.515585 16 C 5.013766 2.341886 3.626484 2.774625 2.483607 17 C 6.301023 1.342844 4.090558 4.157397 3.813999 18 C 7.037135 2.367988 3.630247 5.046518 4.814035 19 C 6.680915 3.600317 2.371265 4.850251 4.806521 20 C 5.529390 4.075037 1.364651 3.751648 3.867892 21 C 2.809333 5.807475 2.868469 2.389997 2.671749 22 C 1.769695 6.640985 4.181845 2.858387 2.949018 23 C 1.690052 8.364486 6.601937 4.428355 4.330534 24 C 2.555302 8.505844 6.069615 4.887231 4.829495 25 C 3.984870 9.724820 7.068442 6.342534 6.261036 26 C 4.674190 10.799390 8.418854 7.288949 7.175980 27 C 6.048752 11.969270 9.429440 8.624457 8.503456 28 C 6.750450 12.172628 9.283163 9.111496 9.006348 29 C 6.299908 11.236370 8.081224 8.380441 8.302899 30 C 4.993987 9.985001 6.883292 7.000251 6.938599 31 C 8.173000 13.478357 10.524960 10.534155 10.421678 32 H 8.281907 5.310182 5.160961 5.578155 6.049692 33 H 5.085793 5.648864 5.461336 2.696952 3.362091 34 H 4.721144 2.551192 4.517277 2.425970 1.986818 35 H 8.016626 2.593563 4.534792 6.083765 5.787700 36 H 3.753036 6.102643 2.208996 3.368145 3.633177 37 H 2.421021 9.124259 7.665421 5.199532 5.056584 38 H 4.384009 10.835746 8.799810 7.132098 7.007866 39 H 6.734830 12.824376 10.452364 9.407460 9.271532 40 H 7.131417 11.590188 8.212780 9.008862 8.943963 41 H 4.942082 9.313948 5.943858 6.566399 6.536913 42 H 4.922907 6.214560 2.327437 3.293059 4.054656 43 H 3.968051 6.627511 3.891377 2.490086 3.436593 6 7 8 9 10 6 N 0.000000 7 N 2.259058 0.000000 8 N 2.184281 1.351394 0.000000 9 N 7.974419 6.879038 6.040328 0.000000 10 N 15.541797 14.286090 13.536721 7.584295 0.000000 11 C 1.357510 1.316787 2.076760 7.940126 15.440284 12 C 1.315764 2.205701 1.345666 6.810283 14.351688 13 C 3.584025 2.421747 1.437812 4.703511 12.133331 14 C 4.255163 3.338894 2.455308 3.765424 11.340037 15 C 4.238832 3.165464 2.849662 4.616954 12.004317 16 C 4.108193 3.689564 3.427785 5.548010 12.853064 17 C 4.707682 4.247416 4.376303 6.592666 13.642737 18 C 5.415634 4.435742 4.862240 6.832542 13.612981 19 C 5.459034 3.961833 4.427996 6.114276 12.849288 20 C 4.904379 3.285439 3.448838 5.019308 12.063577 21 C 5.695825 4.534769 3.753685 2.374247 9.904368 22 C 6.711128 5.799140 4.863012 1.335828 8.877641 23 C 8.500434 7.970001 6.862315 2.299885 7.750568 24 C 8.871258 7.989276 7.030801 1.340654 6.842227 25 C 10.288750 9.284822 8.388582 2.432668 5.374177 26 C 11.309812 10.463003 9.482719 3.708864 4.818763 27 C 12.620548 11.673684 10.743527 4.846349 3.499141 28 C 13.000286 11.836959 11.030983 5.046268 2.586864 29 C 12.128729 10.814379 10.111320 4.202630 3.503085 30 C 10.761160 9.499704 8.763775 2.821339 4.821474 31 C 14.401256 13.182317 12.410043 6.442506 1.158718 32 H 2.145581 2.092183 3.114969 8.855551 16.307117 33 H 2.144345 3.227579 2.127810 6.642721 14.104941 34 H 3.952385 4.091136 3.570742 5.754521 13.085390 35 H 6.226163 5.333014 5.869399 7.741116 14.257551 36 H 6.175032 4.658856 4.145577 2.549081 9.697424 37 H 9.241417 8.880267 7.717137 3.332180 7.687864 38 H 11.177337 10.536512 9.463406 4.063949 5.616822 39 H 13.433198 12.585796 11.605102 5.807129 3.477492 40 H 12.606006 11.144349 10.552070 4.838510 3.483958 41 H 10.139813 8.737312 8.109680 2.454472 5.639452 42 H 4.200672 2.486263 2.045090 4.782474 11.975737 43 H 4.004790 3.236583 2.078591 4.666572 11.941978 11 12 13 14 15 11 C 0.000000 12 C 2.084437 0.000000 13 C 3.453467 2.515639 0.000000 14 C 4.237725 3.203301 1.543477 0.000000 15 C 3.952157 3.586316 2.540896 1.563297 0.000000 16 C 4.043190 3.696033 3.549630 2.561537 1.394291 17 C 4.429581 4.636978 4.679309 3.828358 2.392036 18 C 4.796920 5.408645 5.066556 4.355362 2.792459 19 C 4.665253 5.283159 4.387390 3.831263 2.395129 20 C 4.234389 4.445842 3.129584 2.573405 1.390431 21 C 5.580305 4.613976 2.510586 1.468524 2.417333 22 C 6.775532 5.533682 3.598684 2.560042 3.594719 23 C 8.821790 7.250450 5.670170 4.725814 5.816284 24 C 8.984307 7.651592 5.716978 4.780739 5.730664 25 C 10.335761 9.075546 7.033605 6.144004 6.998175 26 C 11.465522 10.062610 8.149820 7.277711 8.207148 27 C 12.719177 11.380231 9.382349 8.532076 9.396708 28 C 12.955132 11.800453 9.640576 8.811602 9.543921 29 C 11.972257 10.977199 8.722389 7.906700 8.531826 30 C 10.635148 9.606953 7.384525 6.537286 7.205948 31 C 14.322460 13.207097 11.011211 10.203709 10.894791 32 H 1.077018 3.123504 4.436190 5.183914 4.688829 33 H 3.141129 1.076057 2.845640 3.322474 4.000132 34 H 4.243372 3.474788 3.778440 2.786214 2.171969 35 H 5.570903 6.356618 6.137605 5.433727 3.870479 36 H 5.826135 5.203383 2.912030 2.183831 2.662874 37 H 9.667261 7.985403 6.581302 5.669855 6.774183 38 H 11.459789 9.910499 8.188061 7.323572 8.346723 39 H 13.599626 12.175465 10.260499 9.418779 10.327984 40 H 12.341202 11.502245 9.172472 8.397349 8.899921 41 H 9.906444 9.041958 6.746751 5.922043 6.466739 42 H 3.735410 3.332568 1.083584 2.172291 2.846590 43 H 4.123334 2.791412 1.088527 2.146697 3.470712 16 17 18 19 20 16 C 0.000000 17 C 1.383217 0.000000 18 C 2.426819 1.395005 0.000000 19 C 2.766458 2.370251 1.372861 0.000000 20 C 2.396520 2.732306 2.382478 1.360228 0.000000 21 C 3.540175 4.676339 4.974465 4.246738 2.979643 22 C 4.472483 5.646716 6.064588 5.451382 4.267680 23 C 6.403285 7.595964 8.191586 7.743790 6.631639 24 C 6.511706 7.599853 7.964666 7.351896 6.274556 25 C 7.810358 8.809217 9.052505 8.381433 7.380343 26 C 8.930988 9.965750 10.301867 9.698633 8.690055 27 C 10.150492 11.122299 11.366744 10.721604 9.768465 28 C 10.383727 11.254343 11.328011 10.592792 9.719231 29 C 9.443206 10.249892 10.209461 9.405233 8.572135 30 C 8.122269 8.986607 9.015260 8.227529 7.326577 31 C 11.740569 12.563000 12.574750 11.821489 10.999747 32 H 4.681332 4.777193 4.971350 4.923628 4.757697 33 H 4.033242 5.127073 6.056973 5.986681 5.063039 34 H 1.079101 2.123215 3.389754 3.843800 3.391025 35 H 3.388375 2.139210 1.084526 2.167361 3.379733 36 H 3.944283 4.863321 4.851977 3.891947 2.678764 37 H 7.254621 8.451218 9.125321 8.749274 7.655091 38 H 8.975674 10.078634 10.552832 10.035162 8.985257 39 H 11.031269 12.026974 12.331305 11.727439 10.763827 40 H 9.856138 10.565035 10.384197 9.518840 8.775197 41 H 7.454315 8.250885 8.166820 7.307630 6.443741 42 H 4.061335 5.011804 5.103531 4.177754 2.932276 43 H 4.392451 5.618053 6.104441 5.448474 4.159938 21 22 23 24 25 21 C 0.000000 22 C 1.382826 0.000000 23 C 3.793036 2.425034 0.000000 24 C 3.527406 2.222022 1.393115 0.000000 25 C 4.798575 3.597958 2.544308 1.468283 0.000000 26 C 6.015042 4.722031 3.012384 2.501616 1.397126 27 C 7.207962 5.974591 4.393093 3.767489 2.414540 28 C 7.398565 6.315926 5.202678 4.255386 2.787317 29 C 6.453388 5.531618 4.953050 3.747518 2.414461 30 C 5.091459 4.150598 3.779916 2.472142 1.397675 31 C 8.775956 7.728012 6.605693 5.683514 4.215462 32 H 6.484191 7.728417 9.833361 9.944572 11.271559 33 H 4.653199 5.332320 6.744769 7.321318 8.770743 34 H 3.867008 4.577251 6.213301 6.551025 7.915361 35 H 5.998911 7.045085 9.116414 8.856010 9.880031 36 H 1.080505 2.085884 4.455175 3.865676 4.915635 37 H 4.835817 3.483720 1.076972 2.223988 2.929047 38 H 6.196761 4.835500 2.706501 2.735155 2.157721 39 H 8.141762 6.862365 5.047390 4.641311 3.394985 40 H 6.931033 6.170199 5.894853 4.613006 3.395210 41 H 4.456866 3.756222 4.048089 2.657633 2.139977 42 H 2.695353 3.896861 6.108445 5.917587 7.108335 43 H 2.832605 3.576378 5.317495 5.502844 6.823001 26 27 28 29 30 26 C 0.000000 27 C 1.382035 0.000000 28 C 2.404001 1.397495 0.000000 29 C 2.783004 2.421319 1.397700 0.000000 30 C 2.410499 2.783389 2.404165 1.381727 0.000000 31 C 3.708796 2.445702 1.428146 2.448107 3.710288 32 H 12.435381 13.669020 13.850524 12.821036 11.501504 33 H 9.645803 10.994507 11.532416 10.818026 9.445475 34 H 8.921886 10.197381 10.571086 9.743367 8.401931 35 H 11.125236 12.142550 12.049068 10.913956 9.776232 36 H 6.239671 7.306165 7.292231 6.200658 4.906401 37 H 2.878592 4.208542 5.252179 5.286936 4.299237 38 H 1.080668 2.125146 3.377189 3.863582 3.396197 39 H 2.141969 1.080049 2.149792 3.398608 3.863415 40 H 3.863159 3.398522 2.149807 1.080178 2.141855 41 H 3.384334 3.863093 3.387746 2.141899 1.079801 42 H 8.305814 9.452746 9.564157 8.548784 7.265892 43 H 7.825860 9.078104 9.441938 8.634230 7.309180 31 32 33 34 35 31 C 0.000000 32 H 15.201165 0.000000 33 H 12.951883 4.152184 0.000000 34 H 11.955250 4.964253 3.560727 0.000000 35 H 13.251097 5.579641 7.024144 4.254083 0.000000 36 H 8.606782 6.629522 5.416629 4.505782 5.822570 37 H 6.582869 10.696237 7.375469 6.956323 10.033572 38 H 4.568866 12.464625 9.388438 8.837370 11.406369 39 H 2.663615 14.570583 11.724459 11.010634 13.108393 40 H 2.667043 13.135319 11.430809 10.256633 11.029504 41 H 4.586999 10.725044 8.990055 7.847393 8.914860 42 H 10.885325 4.574227 3.829846 4.517606 6.137535 43 H 10.816963 5.148439 2.784121 4.424753 7.181986 36 37 38 39 40 36 H 0.000000 37 H 5.529373 0.000000 38 H 6.592584 2.209893 0.000000 39 H 8.304799 4.652898 2.449317 0.000000 40 H 6.521687 6.307823 4.943704 4.288407 0.000000 41 H 4.095533 4.776706 4.284276 4.943136 2.476075 42 H 2.678932 7.081437 8.471518 10.381580 8.886883 43 H 3.385866 6.143139 7.773451 9.895069 9.165687 41 42 43 41 H 0.000000 42 H 6.528437 0.000000 43 H 6.793433 1.780319 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3366378 0.0584630 0.0557306 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.4822046330 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.4469586537 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-47478.chk" B after Tr= -0.000013 0.000007 -0.000004 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1495. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3198 1106. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1495. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3167 986. Error on total polarization charges = 0.00602 SCF Done: E(RPW6B95D3) = -1756.79213802 A.U. after 2 cycles NFock= 2 Conv=0.98D-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 -0.000000529 -0.000000122 -0.000000317 2 9 -0.000000960 0.000001166 0.000000429 3 9 0.000000411 -0.000000210 -0.000000044 4 8 -0.000000798 -0.000000079 -0.000000212 5 1 -0.000000954 0.000000222 -0.000000050 6 7 -0.000001365 -0.000000466 -0.000000549 7 7 -0.000000547 -0.000000549 -0.000000422 8 7 -0.000000707 -0.000000566 -0.000000461 9 7 0.000000327 0.000000171 0.000000081 10 7 0.000002012 0.000000146 0.000000540 11 6 -0.000000895 -0.000000462 -0.000000442 12 6 -0.000001153 -0.000000528 -0.000000532 13 6 -0.000000395 -0.000000607 -0.000000419 14 6 -0.000000314 -0.000000181 -0.000000318 15 6 -0.000000396 0.000000395 -0.000000029 16 6 -0.000000725 0.000000511 0.000000096 17 6 -0.000000571 0.000000948 0.000000314 18 6 0.000000001 0.000001182 0.000000614 19 6 0.000000154 -0.000000417 0.000000293 20 6 -0.000000049 0.000000585 -0.000000020 21 6 0.000000060 -0.000000073 -0.000000208 22 6 -0.000000066 -0.000000211 -0.000000009 23 6 -0.000000269 -0.000000068 0.000000010 24 6 0.000000211 -0.000000145 0.000000175 25 6 0.000000612 0.000000029 0.000000114 26 6 0.000000499 -0.000000024 0.000000151 27 6 0.000000855 0.000000069 0.000000216 28 6 0.000001342 0.000000076 0.000000339 29 6 0.000001451 0.000000064 0.000000399 30 6 0.000001085 0.000000077 0.000000274 31 6 0.000001744 0.000000073 0.000000354 32 1 -0.000000916 -0.000000459 -0.000000419 33 1 -0.000001393 -0.000000550 -0.000000580 34 1 -0.000001035 0.000000520 0.000000063 35 1 -0.000000095 0.000001031 0.000000607 36 1 0.000000356 -0.000000038 0.000000027 37 1 -0.000000441 -0.000000106 -0.000000055 38 1 0.000000148 -0.000000091 -0.000000008 39 1 0.000000785 0.000000002 0.000000177 40 1 0.000001830 0.000000120 0.000000445 41 1 0.000001185 0.000000076 0.000000245 42 1 -0.000000022 -0.000000666 -0.000000360 43 1 -0.000000472 -0.000000843 -0.000000508 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002012 RMS 0.000000604 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000547 RMS 0.000000075 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 Trust test= 0.00D+00 RLast= 3.02D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 0 0 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 Eigenvalues --- 0.00118 0.00374 0.00562 0.00670 0.01092 Eigenvalues --- 0.01192 0.01448 0.01524 0.01620 0.01842 Eigenvalues --- 0.01854 0.01887 0.01987 0.02093 0.02122 Eigenvalues --- 0.02124 0.02156 0.02182 0.02189 0.02216 Eigenvalues --- 0.02229 0.02235 0.02254 0.02260 0.02309 Eigenvalues --- 0.02316 0.02379 0.02430 0.02508 0.02523 Eigenvalues --- 0.02589 0.03442 0.04340 0.05220 0.05444 Eigenvalues --- 0.05612 0.06220 0.06337 0.07063 0.07480 Eigenvalues --- 0.08066 0.08121 0.09301 0.12795 0.13340 Eigenvalues --- 0.15384 0.15740 0.15838 0.15917 0.15987 Eigenvalues --- 0.16002 0.16007 0.16011 0.16043 0.16127 Eigenvalues --- 0.16250 0.16658 0.19948 0.21680 0.22053 Eigenvalues --- 0.22840 0.23067 0.23343 0.23425 0.23656 Eigenvalues --- 0.23944 0.24360 0.24790 0.24909 0.24939 Eigenvalues --- 0.25208 0.25849 0.25875 0.26305 0.26692 Eigenvalues --- 0.27597 0.31336 0.33003 0.34352 0.34673 Eigenvalues --- 0.34937 0.35396 0.35500 0.35800 0.35862 Eigenvalues --- 0.35884 0.35951 0.35999 0.36098 0.36286 Eigenvalues --- 0.36454 0.36566 0.37041 0.38380 0.39857 Eigenvalues --- 0.40607 0.41202 0.41747 0.42306 0.43012 Eigenvalues --- 0.43751 0.44637 0.45067 0.46122 0.46270 Eigenvalues --- 0.46810 0.47257 0.47452 0.47828 0.49460 Eigenvalues --- 0.49959 0.51695 0.52344 0.52817 0.53536 Eigenvalues --- 0.53623 0.54434 0.54755 0.56347 0.57064 Eigenvalues --- 0.60987 0.67491 1.28703 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 124 123 122 121 120 119 118 117 116 115 RFO step: Lambda=-4.67423018D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.17850229D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004549 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34424 0.00000 0.00000 0.00000 0.00000 3.34424 R2 3.19374 0.00000 0.00000 0.00000 0.00000 3.19374 R3 2.53761 -0.00000 0.00000 -0.00000 -0.00000 2.53761 R4 2.57882 -0.00000 0.00000 -0.00000 -0.00000 2.57881 R5 1.82276 0.00000 0.00000 0.00000 0.00000 1.82276 R6 2.66387 0.00000 0.00000 0.00000 0.00000 2.66387 R7 2.56532 -0.00000 0.00000 0.00000 0.00000 2.56532 R8 2.48643 0.00000 0.00000 0.00000 0.00000 2.48643 R9 2.55376 0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48837 -0.00000 0.00000 -0.00000 -0.00000 2.48837 R11 2.54294 -0.00000 0.00000 -0.00000 -0.00000 2.54294 R12 2.71707 0.00000 0.00000 0.00000 0.00000 2.71707 R13 2.52435 0.00000 0.00000 -0.00000 -0.00000 2.52435 R14 2.53347 0.00000 0.00000 0.00000 0.00000 2.53347 R15 2.18966 0.00000 0.00000 0.00000 0.00000 2.18966 R16 2.03527 -0.00000 0.00000 -0.00000 -0.00000 2.03527 R17 2.03345 0.00000 0.00000 0.00000 0.00000 2.03345 R18 2.91675 -0.00000 0.00000 -0.00000 -0.00000 2.91675 R19 2.04768 0.00000 0.00000 0.00000 0.00000 2.04768 R20 2.05702 0.00000 0.00000 0.00000 0.00000 2.05702 R21 2.95420 0.00000 0.00000 0.00000 0.00000 2.95420 R22 2.77511 0.00000 0.00000 -0.00000 -0.00000 2.77511 R23 2.63483 -0.00000 0.00000 0.00000 0.00000 2.63483 R24 2.62753 -0.00000 0.00000 -0.00000 -0.00000 2.62753 R25 2.61390 -0.00000 0.00000 -0.00000 -0.00000 2.61390 R26 2.03921 0.00000 0.00000 0.00000 0.00000 2.03921 R27 2.63618 -0.00000 0.00000 -0.00000 -0.00000 2.63618 R28 2.59433 -0.00000 0.00000 -0.00000 -0.00000 2.59433 R29 2.04946 -0.00000 0.00000 -0.00000 -0.00000 2.04946 R30 2.57046 -0.00000 0.00000 -0.00000 -0.00000 2.57046 R31 2.61316 0.00000 0.00000 0.00000 0.00000 2.61316 R32 2.04186 0.00000 0.00000 0.00000 0.00000 2.04186 R33 2.63261 0.00000 0.00000 0.00000 0.00000 2.63261 R34 2.03518 0.00000 0.00000 0.00000 0.00000 2.03518 R35 2.77465 0.00000 0.00000 0.00000 0.00000 2.77465 R36 2.64018 0.00000 0.00000 0.00000 0.00000 2.64018 R37 2.64122 0.00000 0.00000 0.00000 0.00000 2.64122 R38 2.61167 0.00000 0.00000 0.00000 0.00000 2.61167 R39 2.04217 0.00000 0.00000 -0.00000 -0.00000 2.04217 R40 2.64088 -0.00000 0.00000 -0.00000 -0.00000 2.64088 R41 2.04100 0.00000 0.00000 0.00000 0.00000 2.04100 R42 2.64127 -0.00000 0.00000 -0.00000 -0.00000 2.64127 R43 2.69881 -0.00000 0.00000 -0.00000 -0.00000 2.69881 R44 2.61109 0.00000 0.00000 0.00000 0.00000 2.61109 R45 2.04124 0.00000 0.00000 0.00000 0.00000 2.04124 R46 2.04053 0.00000 0.00000 0.00000 0.00000 2.04053 A1 1.55286 0.00000 0.00000 0.00000 0.00000 1.55286 A2 1.89948 -0.00000 0.00000 -0.00000 -0.00000 1.89948 A3 1.78828 0.00000 0.00000 0.00000 0.00000 1.78828 A4 1.78391 0.00000 0.00000 0.00000 0.00000 1.78391 A5 1.91521 -0.00000 0.00000 -0.00000 -0.00000 1.91521 A6 2.10281 -0.00000 0.00000 0.00000 0.00000 2.10281 A7 2.25650 0.00000 0.00000 0.00000 0.00000 2.25650 A8 1.95894 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2.09276 -0.00000 0.00000 0.00000 0.00000 2.09276 A28 2.11351 0.00000 0.00000 -0.00000 -0.00000 2.11351 A29 2.07288 -0.00000 0.00000 0.00000 0.00000 2.07288 A30 2.07531 -0.00000 0.00000 0.00000 0.00000 2.07531 A31 2.13493 0.00000 0.00000 -0.00000 -0.00000 2.13493 A32 2.07045 0.00000 0.00000 0.00000 0.00000 2.07045 A33 2.06678 0.00000 0.00000 0.00000 0.00000 2.06678 A34 2.08972 0.00000 0.00000 0.00000 0.00000 2.08972 A35 2.12474 -0.00000 0.00000 -0.00000 -0.00000 2.12474 A36 2.05626 -0.00000 0.00000 -0.00000 -0.00000 2.05626 A37 2.07205 0.00000 0.00000 0.00000 0.00000 2.07205 A38 2.15264 0.00000 0.00000 0.00000 0.00000 2.15264 A39 2.11738 0.00000 0.00000 0.00000 0.00000 2.11738 A40 2.05698 0.00000 0.00000 0.00000 0.00000 2.05699 A41 2.11133 0.00000 0.00000 0.00000 0.00000 2.11133 A42 2.11337 -0.00000 0.00000 -0.00000 -0.00000 2.11337 A43 2.22921 -0.00000 0.00000 0.00000 0.00000 2.22921 A44 2.04357 0.00000 0.00000 0.00000 0.00000 2.04357 A45 2.01020 -0.00000 0.00000 -0.00000 -0.00000 2.01020 A46 1.96628 -0.00000 0.00000 -0.00000 -0.00000 1.96628 A47 2.19193 -0.00000 0.00000 -0.00000 -0.00000 2.19193 A48 2.12377 0.00000 0.00000 0.00000 0.00000 2.12378 A49 1.94758 -0.00000 0.00000 0.00000 0.00000 1.94758 A50 2.10236 0.00000 0.00000 -0.00000 -0.00000 2.10236 A51 2.23321 0.00000 0.00000 0.00000 0.00000 2.23321 A52 1.99908 -0.00000 0.00000 -0.00000 -0.00000 1.99908 A53 2.09328 -0.00000 0.00000 -0.00000 -0.00000 2.09328 A54 2.19076 0.00000 0.00000 0.00000 0.00000 2.19076 A55 2.12246 0.00000 0.00000 0.00000 0.00000 2.12246 A56 2.08037 -0.00000 0.00000 -0.00000 -0.00000 2.08037 A57 2.08036 -0.00000 0.00000 -0.00000 -0.00000 2.08035 A58 2.10554 -0.00000 0.00000 0.00000 0.00000 2.10554 A59 2.10442 -0.00000 0.00000 0.00000 0.00000 2.10442 A60 2.07321 0.00000 0.00000 -0.00000 -0.00000 2.07321 A61 2.08986 0.00000 0.00000 0.00000 0.00000 2.08986 A62 2.10170 -0.00000 0.00000 -0.00000 -0.00000 2.10170 A63 2.09162 0.00000 0.00000 0.00000 0.00000 2.09162 A64 2.09527 0.00000 0.00000 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0.00000 -0.00000 -0.00000 -3.08353 D28 -0.01022 0.00000 0.00000 0.00000 0.00000 -0.01022 D29 -3.14069 0.00000 0.00000 -0.00000 -0.00000 -3.14069 D30 1.21083 0.00000 0.00000 0.00000 0.00000 1.21083 D31 -0.87924 0.00000 0.00000 0.00000 0.00000 -0.87924 D32 -2.93236 0.00000 0.00000 0.00000 0.00000 -2.93236 D33 -2.99446 0.00000 0.00000 0.00000 0.00000 -2.99446 D34 1.19865 0.00000 0.00000 0.00000 0.00000 1.19865 D35 -0.85447 -0.00000 0.00000 0.00000 0.00000 -0.85446 D36 -0.89297 0.00000 0.00000 0.00000 0.00000 -0.89297 D37 -2.98304 -0.00000 0.00000 0.00000 0.00000 -2.98304 D38 1.24702 -0.00000 0.00000 0.00000 0.00000 1.24702 D39 -0.07081 -0.00000 0.00000 0.00000 0.00000 -0.07081 D40 -3.11477 -0.00000 0.00000 0.00000 0.00000 -3.11477 D41 1.95042 0.00000 0.00000 0.00000 0.00000 1.95042 D42 -1.09354 0.00000 0.00000 0.00000 0.00000 -1.09354 D43 -2.20289 0.00000 0.00000 0.00000 0.00000 -2.20288 D44 1.03634 0.00000 0.00000 0.00000 0.00000 1.03634 D45 0.08882 -0.00000 0.00000 -0.00000 -0.00000 0.08882 D46 -3.02962 -0.00000 0.00000 -0.00000 -0.00000 -3.02963 D47 -1.97871 -0.00000 0.00000 -0.00000 -0.00000 -1.97871 D48 1.18604 -0.00000 0.00000 -0.00000 -0.00000 1.18603 D49 2.21045 -0.00000 0.00000 -0.00001 -0.00001 2.21044 D50 -0.90800 -0.00000 0.00000 -0.00000 -0.00000 -0.90800 D51 -3.07612 -0.00000 0.00000 -0.00000 -0.00000 -3.07612 D52 -0.01163 -0.00000 0.00000 0.00000 0.00000 -0.01163 D53 -0.02989 -0.00000 0.00000 -0.00000 -0.00000 -0.02989 D54 3.03459 0.00000 0.00000 0.00000 0.00000 3.03459 D55 0.05172 0.00000 0.00000 0.00000 0.00000 0.05172 D56 3.13505 -0.00000 0.00000 0.00000 0.00000 3.13505 D57 -2.99332 0.00000 0.00000 0.00000 0.00000 -2.99332 D58 0.09000 -0.00000 0.00000 0.00000 0.00000 0.09000 D59 3.13999 0.00000 0.00000 -0.00000 -0.00000 3.13999 D60 -0.06866 -0.00000 0.00000 -0.00000 -0.00000 -0.06866 D61 0.07263 0.00000 0.00000 -0.00000 -0.00000 0.07263 D62 -3.13603 -0.00000 0.00000 -0.00000 -0.00000 -3.13603 D63 -3.10264 -0.00000 0.00000 0.00000 0.00000 -3.10264 D64 0.10828 -0.00000 0.00000 0.00000 0.00000 0.10829 D65 0.10687 0.00000 0.00000 0.00000 0.00000 0.10687 D66 -2.96539 0.00000 0.00000 0.00000 0.00000 -2.96538 D67 -0.04617 -0.00000 0.00000 -0.00000 -0.00000 -0.04617 D68 3.02264 -0.00000 0.00000 -0.00000 -0.00000 3.02264 D69 3.03001 -0.00000 0.00000 -0.00000 -0.00000 3.03001 D70 -0.05150 0.00000 0.00000 0.00000 0.00000 -0.05150 D71 0.09394 -0.00000 0.00000 0.00000 0.00000 0.09394 D72 -3.10423 -0.00000 0.00000 0.00000 0.00000 -3.10422 D73 -3.07043 -0.00000 0.00000 -0.00000 -0.00000 -3.07043 D74 0.01459 -0.00000 0.00000 0.00000 0.00000 0.01459 D75 0.00762 0.00000 0.00000 -0.00000 -0.00000 0.00762 D76 3.13737 0.00000 0.00000 0.00000 0.00000 3.13738 D77 -3.12421 0.00000 0.00000 -0.00001 -0.00001 -3.12422 D78 0.00554 -0.00000 0.00000 -0.00001 -0.00001 0.00553 D79 -3.06106 -0.00000 0.00000 -0.00007 -0.00007 -3.06113 D80 0.08038 -0.00000 0.00000 -0.00007 -0.00007 0.08031 D81 0.09296 -0.00000 0.00000 -0.00008 -0.00008 0.09289 D82 -3.04878 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-0.00000 -0.00000 -3.14100 D101 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D102 -0.00054 0.00000 0.00000 0.00000 0.00000 -0.00054 D103 0.00073 -0.00000 0.00000 -0.00000 -0.00000 0.00073 D104 3.14114 0.00000 0.00000 -0.00000 -0.00000 3.14114 D105 -3.14003 -0.00000 0.00000 -0.00000 -0.00000 -3.14003 D106 0.00038 0.00000 0.00000 -0.00000 -0.00000 0.00038 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000277 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-1.738348D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230444 5.330083 7.763601 2 9 0 -0.203592 7.355399 1.467834 3 9 0 3.054921 10.102381 4.835532 4 8 0 2.795765 5.892481 5.092404 5 1 0 1.848606 5.713652 5.056500 6 7 0 4.825379 6.250028 1.486276 7 7 0 4.794769 8.246462 2.542997 8 7 0 4.713265 7.233258 3.433524 9 7 0 1.924312 7.702737 8.770838 10 7 0 -0.168185 9.200043 15.905335 11 6 0 4.864248 7.603956 1.395702 12 6 0 4.719681 6.055169 2.783231 13 6 0 4.478092 7.503282 4.826034 14 6 0 2.992702 7.285282 5.184378 15 6 0 2.086292 8.055932 4.170268 16 6 0 1.291246 7.347078 3.270559 17 6 0 0.557302 8.048009 2.330713 18 6 0 0.529577 9.442619 2.312430 19 6 0 1.357694 10.111238 3.179562 20 6 0 2.140988 9.441465 4.067297 21 6 0 2.641620 7.810412 6.510102 22 6 0 2.259329 7.094468 7.629694 23 6 0 1.765565 5.490816 9.380490 24 6 0 1.654986 6.829080 9.751421 25 6 0 1.266453 7.316552 11.080807 26 6 0 1.070390 6.442312 12.152825 27 6 0 0.701164 6.922702 13.394967 28 6 0 0.523248 8.296115 13.582255 29 6 0 0.719779 9.179054 12.516724 30 6 0 1.088575 8.688664 11.278710 31 6 0 0.141658 8.795883 14.864528 32 1 0 4.952223 8.129972 0.460002 33 1 0 4.647806 5.111010 3.294403 34 1 0 1.281017 6.268606 3.235149 35 1 0 -0.185353 9.941232 1.667095 36 1 0 2.660964 8.883478 6.635185 37 1 0 1.585654 4.618591 9.986069 38 1 0 1.211280 5.378254 12.027231 39 1 0 0.551677 6.243769 14.221532 40 1 0 0.581749 10.239945 12.665864 41 1 0 1.242973 9.360585 10.447654 42 1 0 4.763423 8.531836 5.012629 43 1 0 5.075313 6.832113 5.440648 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.047206 0.000000 3 F 5.659344 5.431869 0.000000 4 O 2.787682 4.926843 4.225684 0.000000 5 H 2.760673 4.448075 4.556859 0.964561 0.000000 6 N 6.854545 5.149051 5.403022 4.153472 4.679249 7 N 6.506592 5.189757 3.424503 4.004588 4.627386 8 N 5.341913 5.296635 3.598277 2.868165 3.626227 9 N 2.595714 7.614623 4.745862 4.191340 4.214083 10 N 9.328335 14.554910 11.564738 11.689501 11.572362 11 C 7.256553 5.074444 4.620414 4.568739 5.105761 12 C 5.614813 5.259228 4.833558 3.010016 3.677969 13 C 4.289990 5.763466 2.963245 2.344325 3.189057 14 C 3.325090 4.902439 2.839298 1.409658 1.948160 15 C 4.512546 3.610743 2.359825 2.456462 2.515587 16 C 5.013759 2.341886 3.626484 2.774626 2.483609 17 C 6.301015 1.342843 4.090558 4.157398 3.814001 18 C 7.037128 2.367988 3.630247 5.046519 4.814038 19 C 6.680909 3.600315 2.371264 4.850250 4.806522 20 C 5.529388 4.075037 1.364650 3.751649 3.867893 21 C 2.809333 5.807472 2.868471 2.389997 2.671746 22 C 1.769695 6.640978 4.181848 2.858387 2.949012 23 C 1.690053 8.364471 6.601941 4.428355 4.330524 24 C 2.555302 8.505829 6.069620 4.887231 4.829487 25 C 3.984871 9.724803 7.068446 6.342535 6.261028 26 C 4.674192 10.799342 8.418864 7.288949 7.175959 27 C 6.048754 11.969224 9.429447 8.624457 8.503438 28 C 6.750452 12.172610 9.283165 9.111496 9.006341 29 C 6.299910 11.236383 8.081221 8.380442 8.302903 30 C 4.993989 9.985018 6.883289 7.000251 6.938605 31 C 8.173002 13.478338 10.524961 10.534155 10.421671 32 H 8.281909 5.310190 5.160951 5.578157 6.049698 33 H 5.085800 5.648866 5.461332 2.696954 3.362095 34 H 4.721135 2.551193 4.517277 2.425970 1.986820 35 H 8.016617 2.593563 4.534792 6.083765 5.787702 36 H 3.753036 6.102640 2.209000 3.368146 3.633175 37 H 2.421020 9.124245 7.665425 5.199530 5.056575 38 H 4.384011 10.835674 8.799825 7.132099 7.007835 39 H 6.734831 12.824311 10.452374 9.407460 9.271508 40 H 7.131418 11.590222 8.212772 9.008863 8.943974 41 H 4.942083 9.313995 5.943849 6.566400 6.536930 42 H 4.922911 6.214564 2.327434 3.293059 4.054657 43 H 3.968058 6.627512 3.891375 2.490085 3.436592 6 7 8 9 10 6 N 0.000000 7 N 2.259058 0.000000 8 N 2.184281 1.351394 0.000000 9 N 7.974421 6.879039 6.040331 0.000000 10 N 15.541799 14.286088 13.536723 7.584294 0.000000 11 C 1.357510 1.316787 2.076760 7.940127 15.440283 12 C 1.315764 2.205701 1.345665 6.810287 14.351692 13 C 3.584025 2.421748 1.437812 4.703515 12.133334 14 C 4.255163 3.338894 2.455308 3.765424 11.340036 15 C 4.238831 3.165464 2.849662 4.616950 12.004310 16 C 4.108196 3.689568 3.427788 5.548003 12.853053 17 C 4.707684 4.247420 4.376305 6.592658 13.642722 18 C 5.415633 4.435743 4.862240 6.832534 13.612964 19 C 5.459028 3.961829 4.427993 6.114271 12.849276 20 C 4.904374 3.285435 3.448835 5.019305 12.063570 21 C 5.695825 4.534768 3.753685 2.374248 9.904366 22 C 6.711131 5.799141 4.863014 1.335828 8.877640 23 C 8.500440 7.970005 6.862321 2.299885 7.750571 24 C 8.871262 7.989279 7.030807 1.340654 6.842228 25 C 10.288754 9.284824 8.388587 2.432668 5.374178 26 C 11.309827 10.463019 9.482740 3.708867 4.818763 27 C 12.620561 11.673698 10.743545 4.846351 3.499141 28 C 13.000289 11.836959 11.030986 5.046267 2.586864 29 C 12.128723 10.814366 10.111309 4.202627 3.503085 30 C 10.761153 9.499690 8.763762 2.821335 4.821474 31 C 14.401258 13.182316 12.410046 6.442506 1.158718 32 H 2.145581 2.092183 3.114969 8.855551 16.307113 33 H 2.144345 3.227579 2.127810 6.642726 14.104948 34 H 3.952392 4.091142 3.570747 5.754513 13.085378 35 H 6.226164 5.333017 5.869400 7.741105 14.257529 36 H 6.175031 4.658854 4.145576 2.549082 9.697421 37 H 9.241422 8.880270 7.717142 3.332181 7.687871 38 H 11.177362 10.536541 9.463442 4.063955 5.616822 39 H 13.433216 12.585817 11.605129 5.807132 3.477492 40 H 12.605991 11.144325 10.552047 4.838505 3.483958 41 H 10.139797 8.737285 8.109653 2.454464 5.639452 42 H 4.200672 2.486263 2.045090 4.782478 11.975738 43 H 4.004791 3.236583 2.078591 4.666579 11.941986 11 12 13 14 15 11 C 0.000000 12 C 2.084437 0.000000 13 C 3.453467 2.515639 0.000000 14 C 4.237725 3.203302 1.543476 0.000000 15 C 3.952156 3.586315 2.540897 1.563298 0.000000 16 C 4.043194 3.696036 3.549632 2.561537 1.394291 17 C 4.429584 4.636980 4.679311 3.828359 2.392036 18 C 4.796920 5.408645 5.066558 4.355362 2.792459 19 C 4.665248 5.283155 4.387389 3.831262 2.395128 20 C 4.234384 4.445839 3.129583 2.573405 1.390430 21 C 5.580304 4.613977 2.510586 1.468524 2.417332 22 C 6.775533 5.533686 3.598687 2.560042 3.594716 23 C 8.821794 7.250456 5.670176 4.725815 5.816279 24 C 8.984310 7.651598 5.716984 4.780740 5.730659 25 C 10.335763 9.075552 7.033611 6.144004 6.998169 26 C 11.465535 10.062629 8.149844 7.277715 8.207134 27 C 12.719188 11.380248 9.382370 8.532080 9.396695 28 C 12.955133 11.800458 9.640580 8.811602 9.543914 29 C 11.972247 10.977192 8.722375 7.906696 8.531828 30 C 10.635138 9.606945 7.384510 6.537282 7.205952 31 C 14.322459 13.207102 11.011214 10.203708 10.894785 32 H 1.077018 3.123504 4.436190 5.183914 4.688829 33 H 3.141129 1.076057 2.845640 3.322474 4.000132 34 H 4.243380 3.474794 3.778443 2.786214 2.171969 35 H 5.570905 6.356619 6.137607 5.433727 3.870479 36 H 5.826133 5.203383 2.912030 2.183832 2.662874 37 H 9.667264 7.985408 6.581307 5.669855 6.774178 38 H 11.459814 9.910530 8.188103 7.323581 8.346704 39 H 13.599644 12.175490 10.260531 9.418784 10.327966 40 H 12.341184 11.502229 9.172445 8.397343 8.899928 41 H 9.906424 9.041939 6.746716 5.922036 6.466753 42 H 3.735410 3.332568 1.083584 2.172291 2.846591 43 H 4.123334 2.791412 1.088527 2.146697 3.470713 16 17 18 19 20 16 C 0.000000 17 C 1.383217 0.000000 18 C 2.426818 1.395005 0.000000 19 C 2.766456 2.370249 1.372861 0.000000 20 C 2.396520 2.732307 2.382478 1.360227 0.000000 21 C 3.540173 4.676337 4.974463 4.246736 2.979642 22 C 4.472477 5.646710 6.064582 5.451378 4.267678 23 C 6.403276 7.595952 8.191575 7.743783 6.631636 24 C 6.511697 7.599842 7.964654 7.351889 6.274553 25 C 7.810347 8.809204 9.052491 8.381424 7.380339 26 C 8.930959 9.965712 10.301831 9.698609 8.690045 27 C 10.150465 11.122263 11.366709 10.721581 9.768454 28 C 10.383716 11.254329 11.327996 10.592781 9.719226 29 C 9.443213 10.249901 10.209469 9.405238 8.572136 30 C 8.122279 8.986620 9.015271 8.227536 7.326580 31 C 11.740558 12.562985 12.574734 11.821478 10.999741 32 H 4.681336 4.777197 4.971351 4.923622 4.757692 33 H 4.033244 5.127074 6.056972 5.986677 5.063037 34 H 1.079101 2.123215 3.389754 3.843799 3.391026 35 H 3.388374 2.139210 1.084526 2.167360 3.379733 36 H 3.944282 4.863320 4.851975 3.891945 2.678764 37 H 7.254611 8.451206 9.125310 8.749267 7.655088 38 H 8.975631 10.078578 10.552779 10.035129 8.985243 39 H 11.031231 12.026923 12.331255 11.727408 10.763813 40 H 9.856157 10.565062 10.384222 9.518855 8.775202 41 H 7.454344 8.250923 8.166857 7.307654 6.443752 42 H 4.061338 5.011807 5.103533 4.177754 2.932276 43 H 4.392453 5.618054 6.104442 5.448473 4.159937 21 22 23 24 25 21 C 0.000000 22 C 1.382826 0.000000 23 C 3.793036 2.425034 0.000000 24 C 3.527407 2.222022 1.393115 0.000000 25 C 4.798576 3.597959 2.544309 1.468284 0.000000 26 C 6.015047 4.722033 3.012384 2.501617 1.397126 27 C 7.207966 5.974592 4.393094 3.767489 2.414541 28 C 7.398565 6.315926 5.202681 4.255387 2.787317 29 C 6.453383 5.531615 4.953053 3.747518 2.414461 30 C 5.091453 4.150595 3.779919 2.472142 1.397675 31 C 8.775955 7.728011 6.605696 5.683515 4.215462 32 H 6.484190 7.728418 9.833364 9.944574 11.271560 33 H 4.653200 5.332324 6.744777 7.321326 8.770750 34 H 3.867005 4.577245 6.213289 6.551014 7.915350 35 H 5.998907 7.045078 9.116400 8.855996 9.880013 36 H 1.080505 2.085885 4.455176 3.865678 4.915636 37 H 4.835817 3.483720 1.076972 2.223989 2.929051 38 H 6.196771 4.835507 2.706499 2.735157 2.157721 39 H 8.141768 6.862368 5.047390 4.641312 3.394985 40 H 6.931025 6.170195 5.894857 4.613006 3.395210 41 H 4.456856 3.756217 4.048093 2.657633 2.139978 42 H 2.695353 3.896863 6.108450 5.917593 7.108340 43 H 2.832607 3.576384 5.317506 5.502854 6.823012 26 27 28 29 30 26 C 0.000000 27 C 1.382035 0.000000 28 C 2.404001 1.397495 0.000000 29 C 2.783004 2.421319 1.397700 0.000000 30 C 2.410499 2.783389 2.404165 1.381727 0.000000 31 C 3.708796 2.445702 1.428146 2.448107 3.710288 32 H 12.435391 13.669029 13.850522 12.821026 11.501494 33 H 9.645824 10.994527 11.532423 10.818021 9.445470 34 H 8.921855 10.197352 10.571075 9.743374 8.401940 35 H 11.125191 12.142505 12.049048 10.913964 9.776245 36 H 6.239678 7.306170 7.292230 6.200650 4.906393 37 H 2.878591 4.208544 5.252185 5.286944 4.299244 38 H 1.080668 2.125145 3.377188 3.863581 3.396197 39 H 2.141969 1.080049 2.149792 3.398607 3.863415 40 H 3.863159 3.398522 2.149807 1.080178 2.141855 41 H 3.384333 3.863093 3.387746 2.141899 1.079801 42 H 8.305842 9.452770 9.564159 8.548765 7.265870 43 H 7.825898 9.078138 9.441947 8.634214 7.309161 31 32 33 34 35 31 C 0.000000 32 H 15.201163 0.000000 33 H 12.951890 4.152184 0.000000 34 H 11.955239 4.964260 3.560731 0.000000 35 H 13.251075 5.579644 7.024144 4.254082 0.000000 36 H 8.606780 6.629519 5.416630 4.505780 5.822567 37 H 6.582876 10.696239 7.375476 6.956312 10.033559 38 H 4.568866 12.464646 9.388472 8.837324 11.406304 39 H 2.663615 14.570597 11.724486 11.010594 13.108331 40 H 2.667043 13.135300 11.430796 10.256652 11.029533 41 H 4.586999 10.725024 8.990038 7.847421 8.914903 42 H 10.885327 4.574227 3.829846 4.517610 6.137538 43 H 10.816971 5.148440 2.784121 4.424755 7.181987 36 37 38 39 40 36 H 0.000000 37 H 5.529374 0.000000 38 H 6.592597 2.209884 0.000000 39 H 8.304807 4.652898 2.449316 0.000000 40 H 6.521674 6.307833 4.943704 4.288407 0.000000 41 H 4.095516 4.776714 4.284277 4.943135 2.476075 42 H 2.678931 7.081441 8.471566 10.381616 8.886847 43 H 3.385867 6.143147 7.773514 9.895118 9.165653 41 42 43 41 H 0.000000 42 H 6.528391 0.000000 43 H 6.793387 1.780319 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3366373 0.0584630 0.0557307 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.4823666367 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.4471206571 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-47478.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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2282. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 1217 919. 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 2860 534. Error on total polarization charges = 0.00602 SCF Done: E(RPW6B95D3) = -1756.79213802 A.U. after 5 cycles NFock= 5 Conv=0.50D-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 -0.000000583 -0.000000022 -0.000000007 2 9 -0.000001026 0.000001077 0.000000340 3 9 0.000000506 -0.000000049 0.000000123 4 8 -0.000000920 -0.000000029 -0.000000287 5 1 -0.000000824 0.000000241 -0.000000138 6 7 -0.000001184 -0.000000495 -0.000000499 7 7 -0.000000500 -0.000000499 -0.000000345 8 7 -0.000000647 -0.000000570 -0.000000472 9 7 0.000000356 -0.000000212 0.000000102 10 7 0.000002028 0.000000119 0.000000496 11 6 -0.000001043 -0.000000546 -0.000000469 12 6 -0.000001316 -0.000000536 -0.000000554 13 6 -0.000000311 -0.000000558 -0.000000353 14 6 -0.000000470 -0.000000214 -0.000000061 15 6 -0.000000237 0.000000078 0.000000070 16 6 -0.000000669 0.000000485 0.000000182 17 6 -0.000000659 0.000000690 0.000000308 18 6 -0.000000361 0.000000621 0.000000176 19 6 0.000000231 0.000001184 0.000000372 20 6 0.000000205 -0.000000067 0.000000217 21 6 -0.000000042 -0.000000131 0.000000183 22 6 0.000000004 -0.000000000 -0.000000217 23 6 -0.000000279 -0.000000043 -0.000000081 24 6 0.000000271 0.000000066 -0.000000167 25 6 0.000000625 -0.000000032 0.000000156 26 6 0.000000522 -0.000000012 0.000000105 27 6 0.000000909 -0.000000005 0.000000189 28 6 0.000001336 0.000000081 0.000000359 29 6 0.000001433 0.000000068 0.000000321 30 6 0.000001078 0.000000057 0.000000254 31 6 0.000001728 0.000000101 0.000000381 32 1 -0.000000905 -0.000000436 -0.000000430 33 1 -0.000001407 -0.000000529 -0.000000598 34 1 -0.000001032 0.000000551 0.000000057 35 1 -0.000000172 0.000001154 0.000000500 36 1 0.000000386 -0.000000236 -0.000000024 37 1 -0.000000413 0.000000064 -0.000000152 38 1 0.000000177 0.000000010 0.000000020 39 1 0.000000823 0.000000032 0.000000168 40 1 0.000001795 0.000000090 0.000000438 41 1 0.000001129 0.000000019 0.000000301 42 1 -0.000000022 -0.000000762 -0.000000391 43 1 -0.000000522 -0.000000808 -0.000000572 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002028 RMS 0.000000600 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000480 RMS 0.000000069 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= -2.14D-11 DEPred=-1.74D-11 R= 1.23D+00 Trust test= 1.23D+00 RLast= 1.48D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 0 0 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 Eigenvalues --- 0.00118 0.00374 0.00562 0.00670 0.01092 Eigenvalues --- 0.01192 0.01448 0.01524 0.01620 0.01842 Eigenvalues --- 0.01854 0.01887 0.01987 0.02093 0.02122 Eigenvalues --- 0.02124 0.02156 0.02182 0.02189 0.02216 Eigenvalues --- 0.02229 0.02235 0.02254 0.02260 0.02309 Eigenvalues --- 0.02316 0.02379 0.02430 0.02508 0.02523 Eigenvalues --- 0.02589 0.03442 0.04340 0.05220 0.05444 Eigenvalues --- 0.05612 0.06220 0.06337 0.07063 0.07480 Eigenvalues --- 0.08066 0.08121 0.09301 0.12795 0.13340 Eigenvalues --- 0.15384 0.15740 0.15838 0.15917 0.15987 Eigenvalues --- 0.16002 0.16007 0.16011 0.16043 0.16127 Eigenvalues --- 0.16250 0.16658 0.19948 0.21680 0.22053 Eigenvalues --- 0.22840 0.23067 0.23343 0.23425 0.23656 Eigenvalues --- 0.23944 0.24360 0.24790 0.24909 0.24939 Eigenvalues --- 0.25208 0.25849 0.25875 0.26305 0.26692 Eigenvalues --- 0.27597 0.31336 0.33003 0.34352 0.34673 Eigenvalues --- 0.34937 0.35396 0.35500 0.35800 0.35862 Eigenvalues --- 0.35884 0.35951 0.35999 0.36098 0.36286 Eigenvalues --- 0.36454 0.36566 0.37041 0.38380 0.39857 Eigenvalues --- 0.40607 0.41202 0.41747 0.42306 0.43012 Eigenvalues --- 0.43751 0.44637 0.45067 0.46122 0.46270 Eigenvalues --- 0.46810 0.47257 0.47452 0.47828 0.49460 Eigenvalues --- 0.49959 0.51695 0.52344 0.52817 0.53536 Eigenvalues --- 0.53623 0.54434 0.54755 0.56347 0.57064 Eigenvalues --- 0.60987 0.67491 1.28703 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 125 124 123 122 121 120 119 118 117 116 RFO step: Lambda=-4.84109671D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.45308 0.54692 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002474 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34424 -0.00000 -0.00000 0.00000 -0.00000 3.34424 R2 3.19374 -0.00000 -0.00000 0.00000 -0.00000 3.19374 R3 2.53761 0.00000 0.00000 -0.00000 0.00000 2.53761 R4 2.57881 0.00000 0.00000 -0.00000 0.00000 2.57882 R5 1.82276 -0.00000 -0.00000 -0.00000 -0.00000 1.82276 R6 2.66387 -0.00000 -0.00000 -0.00000 -0.00000 2.66387 R7 2.56532 -0.00000 -0.00000 -0.00000 -0.00000 2.56532 R8 2.48643 -0.00000 -0.00000 -0.00000 -0.00000 2.48643 R9 2.55376 -0.00000 -0.00000 0.00000 -0.00000 2.55376 R10 2.48837 0.00000 0.00000 0.00000 0.00000 2.48837 R11 2.54294 0.00000 0.00000 0.00000 0.00000 2.54294 R12 2.71707 -0.00000 -0.00000 -0.00000 -0.00000 2.71707 R13 2.52435 -0.00000 0.00000 0.00000 0.00000 2.52435 R14 2.53347 -0.00000 -0.00000 0.00000 -0.00000 2.53347 R15 2.18966 -0.00000 -0.00000 0.00000 -0.00000 2.18966 R16 2.03527 0.00000 0.00000 -0.00000 -0.00000 2.03527 R17 2.03345 -0.00000 -0.00000 -0.00000 -0.00000 2.03345 R18 2.91675 -0.00000 0.00000 0.00000 0.00000 2.91675 R19 2.04768 -0.00000 -0.00000 -0.00000 -0.00000 2.04768 R20 2.05702 -0.00000 -0.00000 0.00000 -0.00000 2.05702 R21 2.95420 -0.00000 -0.00000 0.00000 -0.00000 2.95420 R22 2.77511 -0.00000 0.00000 0.00000 0.00000 2.77511 R23 2.63483 0.00000 -0.00000 0.00000 -0.00000 2.63483 R24 2.62753 0.00000 0.00000 -0.00000 0.00000 2.62753 R25 2.61390 0.00000 0.00000 0.00000 0.00000 2.61390 R26 2.03921 -0.00000 -0.00000 -0.00000 -0.00000 2.03921 R27 2.63618 0.00000 0.00000 0.00000 0.00000 2.63618 R28 2.59433 0.00000 0.00000 -0.00000 0.00000 2.59433 R29 2.04946 0.00000 0.00000 -0.00000 0.00000 2.04946 R30 2.57046 0.00000 0.00000 -0.00000 0.00000 2.57046 R31 2.61316 -0.00000 -0.00000 0.00000 -0.00000 2.61316 R32 2.04186 -0.00000 -0.00000 0.00000 -0.00000 2.04186 R33 2.63261 -0.00000 -0.00000 -0.00000 -0.00000 2.63261 R34 2.03518 -0.00000 -0.00000 0.00000 -0.00000 2.03518 R35 2.77465 -0.00000 -0.00000 0.00000 -0.00000 2.77465 R36 2.64018 -0.00000 -0.00000 0.00000 -0.00000 2.64018 R37 2.64122 -0.00000 -0.00000 0.00000 -0.00000 2.64122 R38 2.61167 -0.00000 -0.00000 -0.00000 -0.00000 2.61167 R39 2.04217 -0.00000 0.00000 0.00000 0.00000 2.04217 R40 2.64088 -0.00000 0.00000 -0.00000 0.00000 2.64088 R41 2.04100 -0.00000 -0.00000 -0.00000 -0.00000 2.04100 R42 2.64127 -0.00000 0.00000 -0.00000 0.00000 2.64127 R43 2.69881 -0.00000 0.00000 -0.00000 -0.00000 2.69881 R44 2.61109 -0.00000 -0.00000 -0.00000 -0.00000 2.61109 R45 2.04124 -0.00000 -0.00000 -0.00000 -0.00000 2.04124 R46 2.04053 -0.00000 -0.00000 0.00000 -0.00000 2.04053 A1 1.55286 -0.00000 -0.00000 0.00000 0.00000 1.55286 A2 1.89948 0.00000 0.00000 -0.00000 0.00000 1.89948 A3 1.78828 -0.00000 -0.00000 -0.00000 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0.00000 0.00762 D76 3.13738 0.00000 -0.00000 0.00000 -0.00000 3.13738 D77 -3.12422 -0.00000 0.00000 -0.00000 0.00000 -3.12421 D78 0.00553 0.00000 0.00000 0.00000 0.00000 0.00554 D79 -3.06113 0.00000 0.00004 -0.00000 0.00004 -3.06109 D80 0.08031 0.00000 0.00004 0.00000 0.00004 0.08035 D81 0.09289 0.00000 0.00004 -0.00000 0.00004 0.09293 D82 -3.04885 0.00000 0.00004 -0.00000 0.00004 -3.04881 D83 -3.13844 -0.00000 0.00000 0.00000 0.00000 -3.13844 D84 0.01037 0.00000 0.00000 0.00000 0.00000 0.01037 D85 0.00330 -0.00000 0.00000 0.00000 0.00000 0.00330 D86 -3.13108 0.00000 0.00000 0.00000 0.00000 -3.13107 D87 3.13867 -0.00000 -0.00000 -0.00000 -0.00000 3.13867 D88 -0.00176 0.00000 -0.00000 -0.00000 -0.00000 -0.00176 D89 -0.00307 -0.00000 -0.00000 -0.00000 -0.00000 -0.00307 D90 3.13969 0.00000 -0.00000 -0.00000 -0.00000 3.13969 D91 -0.00119 0.00000 -0.00000 0.00000 -0.00000 -0.00119 D92 -3.14033 0.00000 0.00000 -0.00000 0.00000 -3.14033 D93 3.13331 -0.00000 -0.00000 -0.00000 -0.00000 3.13331 D94 -0.00582 -0.00000 -0.00000 -0.00000 -0.00000 -0.00582 D95 -0.00119 -0.00000 -0.00000 -0.00000 -0.00000 -0.00119 D96 3.14154 -0.00000 0.00000 -0.00000 -0.00000 3.14154 D97 3.13796 -0.00000 -0.00000 0.00000 -0.00000 3.13796 D98 -0.00250 -0.00000 -0.00000 0.00000 -0.00000 -0.00250 D99 0.00142 -0.00000 0.00000 0.00000 0.00000 0.00142 D100 -3.14100 -0.00000 0.00000 0.00000 0.00000 -3.14100 D101 -3.14131 -0.00000 -0.00000 0.00000 -0.00000 -3.14131 D102 -0.00054 -0.00000 -0.00000 0.00000 -0.00000 -0.00054 D103 0.00073 0.00000 0.00000 0.00000 0.00000 0.00073 D104 3.14114 -0.00000 0.00000 -0.00000 0.00000 3.14114 D105 -3.14003 0.00000 0.00000 -0.00000 0.00000 -3.14003 D106 0.00038 -0.00000 0.00000 -0.00000 0.00000 0.00038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000151 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.686562D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230431 5.330083 7.763599 2 9 0 -0.203585 7.355419 1.467825 3 9 0 3.054930 10.102381 4.835537 4 8 0 2.795753 5.892481 5.092402 5 1 0 1.848593 5.713658 5.056493 6 7 0 4.825376 6.250018 1.486280 7 7 0 4.794775 8.246452 2.543000 8 7 0 4.713264 7.233248 3.433527 9 7 0 1.924309 7.702737 8.770838 10 7 0 -0.168180 9.200039 15.905338 11 6 0 4.864252 7.603945 1.395705 12 6 0 4.719674 6.055159 2.783234 13 6 0 4.478089 7.503274 4.826037 14 6 0 2.992697 7.285281 5.184378 15 6 0 2.086294 8.055937 4.170266 16 6 0 1.291247 7.347088 3.270554 17 6 0 0.557309 8.048024 2.330707 18 6 0 0.529591 9.442635 2.312425 19 6 0 1.357708 10.111248 3.179561 20 6 0 2.140996 9.441470 4.067297 21 6 0 2.641616 7.810411 6.510102 22 6 0 2.259323 7.094468 7.629693 23 6 0 1.765555 5.490816 9.380489 24 6 0 1.654982 6.829081 9.751420 25 6 0 1.266452 7.316553 11.080808 26 6 0 1.070433 6.442315 12.152836 27 6 0 0.701209 6.922705 13.394979 28 6 0 0.523250 8.296113 13.582257 29 6 0 0.719738 9.179050 12.516715 30 6 0 1.088533 8.688660 11.278701 31 6 0 0.141662 8.795880 14.864531 32 1 0 4.952232 8.129961 0.460005 33 1 0 4.647793 5.111000 3.294405 34 1 0 1.281013 6.268616 3.235142 35 1 0 -0.185334 9.941252 1.667088 36 1 0 2.660966 8.883477 6.635186 37 1 0 1.585637 4.618593 9.986067 38 1 0 1.211360 5.378261 12.027250 39 1 0 0.551757 6.243774 14.221552 40 1 0 0.581675 10.239937 12.665848 41 1 0 1.242898 9.360579 10.447637 42 1 0 4.763425 8.531826 5.012632 43 1 0 5.075306 6.832101 5.440652 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.047211 0.000000 3 F 5.659344 5.431870 0.000000 4 O 2.787683 4.926842 4.225684 0.000000 5 H 2.760679 4.448073 4.556858 0.964561 0.000000 6 N 6.854543 5.149049 5.403027 4.153471 4.679246 7 N 6.506590 5.189754 3.424509 4.004587 4.627383 8 N 5.341911 5.296633 3.598281 2.868165 3.626225 9 N 2.595714 7.614629 4.745860 4.191341 4.214087 10 N 9.328334 14.554919 11.564738 11.689501 11.572367 11 C 7.256551 5.074440 4.620419 4.568738 5.105757 12 C 5.614811 5.259226 4.833562 3.010015 3.677966 13 C 4.289988 5.763465 2.963247 2.344325 3.189057 14 C 3.325091 4.902439 2.839299 1.409658 1.948159 15 C 4.512548 3.610743 2.359825 2.456462 2.515585 16 C 5.013763 2.341886 3.626484 2.774625 2.483607 17 C 6.301020 1.342844 4.090558 4.157397 3.813999 18 C 7.037132 2.367988 3.630247 5.046518 4.814036 19 C 6.680912 3.600316 2.371265 4.850250 4.806521 20 C 5.529389 4.075037 1.364650 3.751648 3.867892 21 C 2.809333 5.807474 2.868470 2.389997 2.671748 22 C 1.769695 6.640982 4.181846 2.858387 2.949016 23 C 1.690053 8.364479 6.601939 4.428356 4.330530 24 C 2.555302 8.505837 6.069617 4.887231 4.829492 25 C 3.984871 9.724812 7.068444 6.342535 6.261033 26 C 4.674191 10.799368 8.418858 7.288950 7.175971 27 C 6.048753 11.969249 9.429443 8.624458 8.503449 28 C 6.750451 12.172620 9.283163 9.111496 9.006346 29 C 6.299909 11.236376 8.081223 8.380442 8.302901 30 C 4.993988 9.985009 6.883290 7.000251 6.938602 31 C 8.173001 13.478348 10.524960 10.534156 10.421675 32 H 8.281908 5.310185 5.160957 5.578155 6.049694 33 H 5.085797 5.648865 5.461335 2.696953 3.362093 34 H 4.721140 2.551192 4.517277 2.425969 1.986818 35 H 8.016622 2.593563 4.534792 6.083765 5.787700 36 H 3.753036 6.102642 2.208998 3.368146 3.633176 37 H 2.421021 9.124253 7.665423 5.199532 5.056581 38 H 4.384010 10.835713 8.799817 7.132099 7.007853 39 H 6.734831 12.824347 10.452369 9.407461 9.271522 40 H 7.131418 11.590203 8.212776 9.008863 8.943969 41 H 4.942083 9.313969 5.943854 6.566400 6.536921 42 H 4.922909 6.214562 2.327436 3.293059 4.054656 43 H 3.968054 6.627512 3.891376 2.490086 3.436592 6 7 8 9 10 6 N 0.000000 7 N 2.259058 0.000000 8 N 2.184281 1.351394 0.000000 9 N 7.974420 6.879038 6.040329 0.000000 10 N 15.541798 14.286089 13.536722 7.584294 0.000000 11 C 1.357510 1.316787 2.076760 7.940127 15.440283 12 C 1.315764 2.205701 1.345666 6.810285 14.351690 13 C 3.584025 2.421747 1.437812 4.703513 12.133332 14 C 4.255163 3.338894 2.455308 3.765424 11.340037 15 C 4.238832 3.165463 2.849662 4.616952 12.004313 16 C 4.108194 3.689566 3.427786 5.548007 12.853059 17 C 4.707683 4.247418 4.376304 6.592663 13.642730 18 C 5.415633 4.435742 4.862240 6.832538 13.612973 19 C 5.459031 3.961831 4.427995 6.114273 12.849282 20 C 4.904377 3.285437 3.448836 5.019307 12.063573 21 C 5.695825 4.534768 3.753685 2.374247 9.904367 22 C 6.711129 5.799141 4.863013 1.335828 8.877640 23 C 8.500437 7.970003 6.862318 2.299885 7.750570 24 C 8.871260 7.989278 7.030804 1.340654 6.842227 25 C 10.288751 9.284823 8.388585 2.432668 5.374177 26 C 11.309819 10.463011 9.482729 3.708865 4.818763 27 C 12.620554 11.673690 10.743535 4.846350 3.499141 28 C 13.000287 11.836959 11.030985 5.046268 2.586864 29 C 12.128726 10.814373 10.111315 4.202628 3.503085 30 C 10.761156 9.499697 8.763769 2.821337 4.821474 31 C 14.401257 13.182316 12.410045 6.442506 1.158718 32 H 2.145581 2.092183 3.114969 8.855551 16.307115 33 H 2.144345 3.227579 2.127810 6.642724 14.104945 34 H 3.952388 4.091138 3.570744 5.754517 13.085384 35 H 6.226163 5.333015 5.869400 7.741111 14.257540 36 H 6.175031 4.658855 4.145576 2.549082 9.697422 37 H 9.241420 8.880269 7.717140 3.332181 7.687867 38 H 11.177348 10.536525 9.463423 4.063951 5.616822 39 H 13.433206 12.585806 11.605115 5.807130 3.477492 40 H 12.605999 11.144338 10.552060 4.838508 3.483958 41 H 10.139806 8.737299 8.109668 2.454468 5.639452 42 H 4.200672 2.486263 2.045090 4.782476 11.975737 43 H 4.004790 3.236583 2.078591 4.666575 11.941982 11 12 13 14 15 11 C 0.000000 12 C 2.084437 0.000000 13 C 3.453467 2.515639 0.000000 14 C 4.237724 3.203301 1.543476 0.000000 15 C 3.952156 3.586316 2.540896 1.563297 0.000000 16 C 4.043191 3.696034 3.549631 2.561537 1.394291 17 C 4.429582 4.636979 4.679310 3.828358 2.392036 18 C 4.796920 5.408645 5.066557 4.355362 2.792459 19 C 4.665250 5.283157 4.387390 3.831262 2.395128 20 C 4.234386 4.445841 3.129584 2.573405 1.390430 21 C 5.580304 4.613976 2.510586 1.468524 2.417333 22 C 6.775532 5.533684 3.598685 2.560042 3.594718 23 C 8.821792 7.250453 5.670173 4.725815 5.816282 24 C 8.984309 7.651595 5.716981 4.780740 5.730662 25 C 10.335762 9.075549 7.033608 6.144004 6.998172 26 C 11.465528 10.062619 8.149831 7.277713 8.207142 27 C 12.719182 11.380239 9.382359 8.532078 9.396702 28 C 12.955132 11.800456 9.640578 8.811602 9.543918 29 C 11.972252 10.977196 8.722383 7.906698 8.531827 30 C 10.635143 9.606949 7.384518 6.537285 7.205950 31 C 14.322459 13.207099 11.011212 10.203709 10.894788 32 H 1.077018 3.123504 4.436190 5.183913 4.688829 33 H 3.141129 1.076057 2.845640 3.322474 4.000132 34 H 4.243375 3.474791 3.778441 2.786214 2.171969 35 H 5.570904 6.356619 6.137606 5.433727 3.870479 36 H 5.826134 5.203383 2.912030 2.183832 2.662874 37 H 9.667262 7.985406 6.581305 5.669855 6.774181 38 H 11.459800 9.910513 8.188080 7.323577 8.346714 39 H 13.599634 12.175477 10.260514 9.418782 10.327976 40 H 12.341194 11.502238 9.172460 8.397346 8.899924 41 H 9.906434 9.041949 6.746735 5.922040 6.466745 42 H 3.735411 3.332568 1.083584 2.172291 2.846591 43 H 4.123334 2.791412 1.088527 2.146697 3.470712 16 17 18 19 20 16 C 0.000000 17 C 1.383217 0.000000 18 C 2.426819 1.395005 0.000000 19 C 2.766456 2.370250 1.372861 0.000000 20 C 2.396520 2.732307 2.382478 1.360227 0.000000 21 C 3.540174 4.676338 4.974464 4.246737 2.979642 22 C 4.472480 5.646714 6.064586 5.451380 4.267679 23 C 6.403281 7.595959 8.191581 7.743787 6.631638 24 C 6.511702 7.599848 7.964661 7.351893 6.274555 25 C 7.810353 8.809211 9.052499 8.381429 7.380341 26 C 8.930975 9.965732 10.301850 9.698622 8.690050 27 C 10.150479 11.122283 11.366728 10.721594 9.768460 28 C 10.383722 11.254336 11.328004 10.592786 9.719229 29 C 9.443209 10.249896 10.209465 9.405235 8.572135 30 C 8.122273 8.986613 9.015265 8.227532 7.326578 31 C 11.740564 12.562993 12.574742 11.821484 10.999744 32 H 4.681333 4.777194 4.971350 4.923625 4.757695 33 H 4.033243 5.127074 6.056973 5.986679 5.063039 34 H 1.079101 2.123215 3.389754 3.843799 3.391026 35 H 3.388375 2.139210 1.084526 2.167361 3.379733 36 H 3.944283 4.863321 4.851977 3.891946 2.678764 37 H 7.254616 8.451213 9.125316 8.749271 7.655090 38 H 8.975654 10.078609 10.552808 10.035147 8.985250 39 H 11.031251 12.026951 12.331282 11.727425 10.763821 40 H 9.856147 10.565047 10.384208 9.518846 8.775199 41 H 7.454328 8.250902 8.166836 7.307641 6.443746 42 H 4.061337 5.011806 5.103532 4.177754 2.932276 43 H 4.392452 5.618053 6.104442 5.448474 4.159938 21 22 23 24 25 21 C 0.000000 22 C 1.382826 0.000000 23 C 3.793036 2.425034 0.000000 24 C 3.527407 2.222022 1.393115 0.000000 25 C 4.798575 3.597959 2.544308 1.468284 0.000000 26 C 6.015044 4.722032 3.012384 2.501617 1.397126 27 C 7.207964 5.974592 4.393094 3.767489 2.414540 28 C 7.398565 6.315926 5.202679 4.255387 2.787317 29 C 6.453386 5.531617 4.953051 3.747518 2.414461 30 C 5.091456 4.150597 3.779917 2.472142 1.397675 31 C 8.775956 7.728012 6.605694 5.683515 4.215462 32 H 6.484190 7.728417 9.833363 9.944573 11.271559 33 H 4.653200 5.332322 6.744773 7.321322 8.770746 34 H 3.867006 4.577249 6.213296 6.551020 7.915356 35 H 5.998909 7.045082 9.116408 8.856003 9.880023 36 H 1.080505 2.085884 4.455176 3.865677 4.915636 37 H 4.835817 3.483720 1.076972 2.223989 2.929049 38 H 6.196765 4.835503 2.706500 2.735156 2.157721 39 H 8.141765 6.862366 5.047390 4.641312 3.394985 40 H 6.931030 6.170197 5.894855 4.613006 3.395210 41 H 4.456862 3.756220 4.048091 2.657633 2.139977 42 H 2.695353 3.896862 6.108448 5.917590 7.108337 43 H 2.832606 3.576381 5.317501 5.502849 6.823007 26 27 28 29 30 26 C 0.000000 27 C 1.382035 0.000000 28 C 2.404001 1.397495 0.000000 29 C 2.783004 2.421319 1.397700 0.000000 30 C 2.410499 2.783389 2.404165 1.381727 0.000000 31 C 3.708796 2.445702 1.428146 2.448107 3.710288 32 H 12.435385 13.669024 13.850523 12.821031 11.501500 33 H 9.645813 10.994516 11.532419 10.818024 9.445473 34 H 8.921872 10.197368 10.571081 9.743370 8.401935 35 H 11.125216 12.142529 12.049059 10.913960 9.776238 36 H 6.239674 7.306167 7.292230 6.200654 4.906397 37 H 2.878592 4.208543 5.252181 5.286940 4.299240 38 H 1.080668 2.125146 3.377189 3.863581 3.396197 39 H 2.141969 1.080049 2.149792 3.398608 3.863415 40 H 3.863159 3.398522 2.149807 1.080178 2.141855 41 H 3.384334 3.863093 3.387746 2.141899 1.079801 42 H 8.305827 9.452757 9.564158 8.548775 7.265882 43 H 7.825878 9.078120 9.441943 8.634223 7.309171 31 32 33 34 35 31 C 0.000000 32 H 15.201164 0.000000 33 H 12.951886 4.152184 0.000000 34 H 11.955245 4.964255 3.560729 0.000000 35 H 13.251087 5.579642 7.024144 4.254083 0.000000 36 H 8.606781 6.629521 5.416629 4.505781 5.822569 37 H 6.582872 10.696238 7.375472 6.956318 10.033566 38 H 4.568866 12.464634 9.388454 8.837349 11.406339 39 H 2.663615 14.570589 11.724471 11.010615 13.108364 40 H 2.667043 13.135310 11.430803 10.256642 11.029517 41 H 4.586999 10.725035 8.990047 7.847406 8.914879 42 H 10.885326 4.574227 3.829846 4.517608 6.137537 43 H 10.816967 5.148439 2.784121 4.424754 7.181986 36 37 38 39 40 36 H 0.000000 37 H 5.529373 0.000000 38 H 6.592590 2.209888 0.000000 39 H 8.304803 4.652898 2.449317 0.000000 40 H 6.521681 6.307827 4.943704 4.288407 0.000000 41 H 4.095525 4.776710 4.284276 4.943136 2.476075 42 H 2.678931 7.081439 8.471540 10.381596 8.886866 43 H 3.385866 6.143143 7.773480 9.895092 9.165671 41 42 43 41 H 0.000000 42 H 6.528416 0.000000 43 H 6.793412 1.780319 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3366376 0.0584630 0.0557307 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.4822668913 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.4470209118 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-47478.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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1489. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2139 436. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2532. Iteration 1 A^-1*A deviation from orthogonality is 1.55D-15 for 2066 268. Error on total polarization charges = 0.00602 SCF Done: E(RPW6B95D3) = -1756.79213802 A.U. after 5 cycles NFock= 5 Conv=0.41D-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 -0.000000603 -0.000000037 -0.000000069 2 9 -0.000001020 0.000001076 0.000000337 3 9 0.000000522 -0.000000083 0.000000095 4 8 -0.000000882 -0.000000067 -0.000000213 5 1 -0.000000881 0.000000219 -0.000000085 6 7 -0.000001334 -0.000000476 -0.000000566 7 7 -0.000000520 -0.000000559 -0.000000366 8 7 -0.000000710 -0.000000561 -0.000000467 9 7 0.000000358 -0.000000160 0.000000033 10 7 0.000002032 0.000000120 0.000000474 11 6 -0.000000921 -0.000000498 -0.000000463 12 6 -0.000001176 -0.000000516 -0.000000508 13 6 -0.000000372 -0.000000586 -0.000000375 14 6 -0.000000424 -0.000000103 -0.000000074 15 6 -0.000000234 0.000000069 0.000000130 16 6 -0.000000657 0.000000515 0.000000154 17 6 -0.000000648 0.000000795 0.000000296 18 6 -0.000000290 0.000000658 0.000000291 19 6 0.000000170 0.000001023 0.000000290 20 6 0.000000145 -0.000000033 0.000000172 21 6 -0.000000034 -0.000000161 0.000000017 22 6 -0.000000022 -0.000000037 -0.000000068 23 6 -0.000000227 -0.000000041 -0.000000155 24 6 0.000000258 0.000000045 -0.000000061 25 6 0.000000612 -0.000000011 0.000000143 26 6 0.000000522 -0.000000017 0.000000077 27 6 0.000000877 0.000000007 0.000000197 28 6 0.000001346 0.000000060 0.000000325 29 6 0.000001455 0.000000087 0.000000336 30 6 0.000001097 0.000000032 0.000000233 31 6 0.000001709 0.000000119 0.000000465 32 1 -0.000000913 -0.000000441 -0.000000442 33 1 -0.000001398 -0.000000546 -0.000000587 34 1 -0.000001042 0.000000534 0.000000055 35 1 -0.000000154 0.000001132 0.000000530 36 1 0.000000369 -0.000000203 -0.000000011 37 1 -0.000000417 0.000000024 -0.000000134 38 1 0.000000156 -0.000000017 0.000000016 39 1 0.000000804 0.000000020 0.000000177 40 1 0.000001808 0.000000111 0.000000447 41 1 0.000001152 0.000000038 0.000000294 42 1 -0.000000020 -0.000000718 -0.000000383 43 1 -0.000000495 -0.000000813 -0.000000559 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002032 RMS 0.000000596 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 0.000000043 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= 2.05D-11 DEPred=-1.69D-11 R=-1.21D+00 Trust test=-1.21D+00 RLast= 8.11D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 0 0 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 0 Eigenvalues --- 0.00118 0.00374 0.00562 0.00670 0.01092 Eigenvalues --- 0.01192 0.01448 0.01524 0.01620 0.01842 Eigenvalues --- 0.01854 0.01887 0.01987 0.02093 0.02122 Eigenvalues --- 0.02124 0.02156 0.02182 0.02189 0.02216 Eigenvalues --- 0.02229 0.02235 0.02254 0.02260 0.02309 Eigenvalues --- 0.02316 0.02379 0.02430 0.02508 0.02523 Eigenvalues --- 0.02589 0.03442 0.04340 0.05220 0.05444 Eigenvalues --- 0.05612 0.06220 0.06337 0.07063 0.07480 Eigenvalues --- 0.08066 0.08121 0.09301 0.12795 0.13340 Eigenvalues --- 0.15384 0.15740 0.15838 0.15917 0.15987 Eigenvalues --- 0.16002 0.16007 0.16011 0.16043 0.16127 Eigenvalues --- 0.16250 0.16658 0.19948 0.21680 0.22053 Eigenvalues --- 0.22840 0.23067 0.23343 0.23425 0.23656 Eigenvalues --- 0.23944 0.24360 0.24790 0.24909 0.24939 Eigenvalues --- 0.25208 0.25849 0.25875 0.26305 0.26692 Eigenvalues --- 0.27597 0.31336 0.33003 0.34352 0.34673 Eigenvalues --- 0.34937 0.35396 0.35500 0.35800 0.35862 Eigenvalues --- 0.35884 0.35951 0.35999 0.36098 0.36286 Eigenvalues --- 0.36454 0.36566 0.37041 0.38380 0.39857 Eigenvalues --- 0.40607 0.41202 0.41747 0.42306 0.43012 Eigenvalues --- 0.43751 0.44637 0.45067 0.46122 0.46270 Eigenvalues --- 0.46810 0.47257 0.47452 0.47828 0.49460 Eigenvalues --- 0.49959 0.51695 0.52344 0.52817 0.53536 Eigenvalues --- 0.53623 0.54434 0.54755 0.56347 0.57064 Eigenvalues --- 0.60987 0.67491 1.28703 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 126 125 124 123 122 121 120 119 118 117 RFO step: Lambda=-1.13481075D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.17850229D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000177 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34424 -0.00000 0.00000 -0.00000 -0.00000 3.34424 R2 3.19374 -0.00000 0.00000 -0.00000 -0.00000 3.19374 R3 2.53761 0.00000 0.00000 0.00000 0.00000 2.53761 R4 2.57882 0.00000 0.00000 0.00000 0.00000 2.57882 R5 1.82276 -0.00000 0.00000 -0.00000 -0.00000 1.82276 R6 2.66387 -0.00000 0.00000 0.00000 0.00000 2.66387 R7 2.56532 -0.00000 0.00000 -0.00000 -0.00000 2.56532 R8 2.48643 0.00000 0.00000 0.00000 0.00000 2.48643 R9 2.55376 -0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48837 0.00000 0.00000 0.00000 0.00000 2.48837 R11 2.54294 -0.00000 0.00000 -0.00000 -0.00000 2.54294 R12 2.71707 0.00000 0.00000 0.00000 0.00000 2.71707 R13 2.52435 -0.00000 0.00000 -0.00000 -0.00000 2.52435 R14 2.53347 -0.00000 0.00000 -0.00000 -0.00000 2.53347 R15 2.18966 -0.00000 0.00000 -0.00000 -0.00000 2.18966 R16 2.03527 0.00000 0.00000 0.00000 0.00000 2.03527 R17 2.03345 0.00000 0.00000 -0.00000 -0.00000 2.03345 R18 2.91675 0.00000 0.00000 0.00000 0.00000 2.91675 R19 2.04768 -0.00000 0.00000 -0.00000 -0.00000 2.04768 R20 2.05702 -0.00000 0.00000 -0.00000 -0.00000 2.05702 R21 2.95420 -0.00000 0.00000 -0.00000 -0.00000 2.95420 R22 2.77511 -0.00000 0.00000 -0.00000 -0.00000 2.77511 R23 2.63483 0.00000 0.00000 0.00000 0.00000 2.63483 R24 2.62753 0.00000 0.00000 0.00000 0.00000 2.62753 R25 2.61390 0.00000 0.00000 0.00000 0.00000 2.61390 R26 2.03921 -0.00000 0.00000 -0.00000 -0.00000 2.03921 R27 2.63618 0.00000 0.00000 0.00000 0.00000 2.63618 R28 2.59433 0.00000 0.00000 0.00000 0.00000 2.59433 R29 2.04946 0.00000 0.00000 0.00000 0.00000 2.04946 R30 2.57046 0.00000 0.00000 0.00000 0.00000 2.57046 R31 2.61316 -0.00000 0.00000 -0.00000 -0.00000 2.61316 R32 2.04186 -0.00000 0.00000 -0.00000 -0.00000 2.04186 R33 2.63261 -0.00000 0.00000 0.00000 0.00000 2.63261 R34 2.03518 -0.00000 0.00000 -0.00000 -0.00000 2.03518 R35 2.77465 -0.00000 0.00000 -0.00000 -0.00000 2.77465 R36 2.64018 -0.00000 0.00000 -0.00000 -0.00000 2.64018 R37 2.64122 -0.00000 0.00000 -0.00000 -0.00000 2.64122 R38 2.61167 -0.00000 0.00000 0.00000 0.00000 2.61167 R39 2.04217 -0.00000 0.00000 -0.00000 -0.00000 2.04217 R40 2.64088 0.00000 0.00000 0.00000 0.00000 2.64088 R41 2.04100 -0.00000 0.00000 -0.00000 -0.00000 2.04100 R42 2.64127 0.00000 0.00000 0.00000 0.00000 2.64127 R43 2.69881 0.00000 0.00000 0.00000 0.00000 2.69881 R44 2.61109 0.00000 0.00000 0.00000 0.00000 2.61109 R45 2.04124 0.00000 0.00000 -0.00000 -0.00000 2.04124 R46 2.04053 -0.00000 0.00000 -0.00000 -0.00000 2.04053 A1 1.55286 -0.00000 0.00000 -0.00000 -0.00000 1.55286 A2 1.89948 0.00000 0.00000 0.00000 0.00000 1.89948 A3 1.78828 -0.00000 0.00000 -0.00000 -0.00000 1.78828 A4 1.78391 0.00000 0.00000 0.00000 0.00000 1.78391 A5 1.91521 -0.00000 0.00000 0.00000 0.00000 1.91521 A6 2.10281 0.00000 0.00000 0.00000 0.00000 2.10281 A7 2.25650 0.00000 0.00000 0.00000 0.00000 2.25650 A8 1.95894 -0.00000 0.00000 -0.00000 -0.00000 1.95894 A9 2.01197 -0.00000 0.00000 0.00000 0.00000 2.01197 A10 2.15007 0.00000 0.00000 0.00000 0.00000 2.15007 A11 2.12112 0.00000 0.00000 -0.00000 -0.00000 2.12112 A12 1.92524 0.00000 0.00000 0.00000 0.00000 1.92524 A13 2.21875 -0.00000 0.00000 -0.00000 -0.00000 2.21875 A14 2.13919 -0.00000 0.00000 0.00000 0.00000 2.13919 A15 1.93450 0.00000 0.00000 -0.00000 -0.00000 1.93450 A16 1.87756 -0.00000 0.00000 -0.00000 -0.00000 1.87756 A17 1.91910 -0.00000 0.00000 -0.00000 -0.00000 1.91910 A18 1.92570 0.00000 0.00000 -0.00000 -0.00000 1.92570 A19 1.88581 0.00000 0.00000 0.00000 0.00000 1.88581 A20 1.92151 0.00000 0.00000 0.00000 0.00000 1.92151 A21 1.83263 -0.00000 0.00000 0.00000 0.00000 1.83263 A22 1.94308 -0.00000 0.00000 0.00000 0.00000 1.94308 A23 1.95931 0.00000 0.00000 -0.00000 -0.00000 1.95931 A24 1.91532 -0.00000 0.00000 -0.00000 -0.00000 1.91532 A25 1.97051 0.00000 0.00000 -0.00000 -0.00000 1.97051 A26 1.84494 0.00000 0.00000 0.00000 0.00000 1.84494 A27 2.09276 0.00000 0.00000 0.00000 0.00000 2.09276 A28 2.11351 0.00000 0.00000 0.00000 0.00000 2.11351 A29 2.07288 -0.00000 0.00000 -0.00000 -0.00000 2.07288 A30 2.07531 0.00000 0.00000 -0.00000 -0.00000 2.07531 A31 2.13493 -0.00000 0.00000 0.00000 0.00000 2.13493 A32 2.07045 -0.00000 0.00000 -0.00000 -0.00000 2.07045 A33 2.06678 -0.00000 0.00000 -0.00000 -0.00000 2.06678 A34 2.08972 0.00000 0.00000 -0.00000 -0.00000 2.08972 A35 2.12474 0.00000 0.00000 0.00000 0.00000 2.12474 A36 2.05626 0.00000 0.00000 0.00000 0.00000 2.05626 A37 2.07205 -0.00000 0.00000 -0.00000 -0.00000 2.07205 A38 2.15264 -0.00000 0.00000 -0.00000 -0.00000 2.15264 A39 2.11738 -0.00000 0.00000 -0.00000 -0.00000 2.11738 A40 2.05699 -0.00000 0.00000 -0.00000 -0.00000 2.05698 A41 2.11133 -0.00000 0.00000 -0.00000 -0.00000 2.11133 A42 2.11337 0.00000 0.00000 0.00000 0.00000 2.11337 A43 2.22921 -0.00000 0.00000 -0.00000 -0.00000 2.22921 A44 2.04357 -0.00000 0.00000 -0.00000 -0.00000 2.04357 A45 2.01020 0.00000 0.00000 0.00000 0.00000 2.01020 A46 1.96628 0.00000 0.00000 0.00000 0.00000 1.96628 A47 2.19193 -0.00000 0.00000 0.00000 0.00000 2.19193 A48 2.12377 -0.00000 0.00000 -0.00000 -0.00000 2.12377 A49 1.94758 0.00000 0.00000 0.00000 0.00000 1.94758 A50 2.10236 -0.00000 0.00000 -0.00000 -0.00000 2.10236 A51 2.23321 -0.00000 0.00000 -0.00000 -0.00000 2.23321 A52 1.99908 0.00000 0.00000 -0.00000 -0.00000 1.99908 A53 2.09328 0.00000 0.00000 0.00000 0.00000 2.09328 A54 2.19076 -0.00000 0.00000 -0.00000 -0.00000 2.19076 A55 2.12246 -0.00000 0.00000 0.00000 0.00000 2.12246 A56 2.08037 0.00000 0.00000 -0.00000 -0.00000 2.08037 A57 2.08036 0.00000 0.00000 0.00000 0.00000 2.08036 A58 2.10554 0.00000 0.00000 0.00000 0.00000 2.10554 A59 2.10442 -0.00000 0.00000 0.00000 0.00000 2.10442 A60 2.07321 -0.00000 0.00000 -0.00000 -0.00000 2.07321 A61 2.08986 -0.00000 0.00000 -0.00000 -0.00000 2.08986 A62 2.10170 0.00000 0.00000 0.00000 0.00000 2.10170 A63 2.09162 0.00000 0.00000 0.00000 0.00000 2.09162 A64 2.09527 -0.00000 0.00000 -0.00000 -0.00000 2.09527 A65 2.09238 0.00000 0.00000 0.00000 0.00000 2.09238 A66 2.09554 0.00000 0.00000 -0.00000 -0.00000 2.09554 A67 2.09022 -0.00000 0.00000 -0.00000 -0.00000 2.09022 A68 2.09117 -0.00000 0.00000 0.00000 0.00000 2.09117 A69 2.10179 0.00000 0.00000 0.00000 0.00000 2.10179 A70 2.10512 0.00000 0.00000 0.00000 0.00000 2.10512 A71 2.07568 0.00000 0.00000 0.00000 0.00000 2.07568 A72 2.10239 -0.00000 0.00000 -0.00000 -0.00000 2.10239 A73 3.14039 0.00000 0.00000 -0.00000 -0.00000 3.14039 A74 3.14133 -0.00000 0.00000 -0.00000 -0.00000 3.14133 D1 -0.00331 0.00000 0.00000 -0.00000 -0.00000 -0.00331 D2 3.08612 -0.00000 0.00000 -0.00000 -0.00000 3.08612 D3 -0.00231 -0.00000 0.00000 0.00000 0.00000 -0.00231 D4 3.13036 0.00000 0.00000 0.00000 0.00000 3.13036 D5 -2.86312 0.00000 0.00000 0.00000 0.00000 -2.86311 D6 -0.79163 0.00000 0.00000 0.00000 0.00000 -0.79163 D7 1.27285 0.00000 0.00000 0.00000 0.00000 1.27285 D8 0.00408 0.00000 0.00000 -0.00000 -0.00000 0.00408 D9 3.13865 0.00000 0.00000 0.00000 0.00000 3.13865 D10 -0.01312 0.00000 0.00000 0.00000 0.00000 -0.01312 D11 3.13016 -0.00000 0.00000 -0.00000 -0.00000 3.13016 D12 -0.01427 0.00000 0.00000 0.00000 0.00000 -0.01427 D13 -3.02741 -0.00000 0.00000 -0.00000 -0.00000 -3.02741 D14 0.00631 -0.00000 0.00000 -0.00000 -0.00000 0.00631 D15 -3.12838 -0.00000 0.00000 -0.00000 -0.00000 -3.12838 D16 0.01816 -0.00000 0.00000 -0.00000 -0.00000 0.01816 D17 -3.12503 -0.00000 0.00000 -0.00000 -0.00000 -3.12503 D18 3.01664 0.00000 0.00000 0.00000 0.00000 3.01664 D19 -0.12655 0.00000 0.00000 0.00000 0.00000 -0.12655 D20 1.74106 0.00000 0.00000 0.00000 0.00000 1.74106 D21 -0.36561 -0.00000 0.00000 0.00000 0.00000 -0.36561 D22 -2.45820 0.00000 0.00000 0.00000 0.00000 -2.45820 D23 -1.24411 0.00000 0.00000 -0.00000 -0.00000 -1.24411 D24 2.93240 -0.00000 0.00000 -0.00000 -0.00000 2.93240 D25 0.83981 0.00000 0.00000 -0.00000 -0.00000 0.83981 D26 0.00822 -0.00000 0.00000 0.00000 0.00000 0.00822 D27 -3.08352 0.00000 0.00000 0.00000 0.00000 -3.08352 D28 -0.01022 0.00000 0.00000 0.00000 0.00000 -0.01022 D29 -3.14069 -0.00000 0.00000 -0.00000 -0.00000 -3.14069 D30 1.21083 -0.00000 0.00000 -0.00000 -0.00000 1.21083 D31 -0.87924 0.00000 0.00000 -0.00000 -0.00000 -0.87924 D32 -2.93236 0.00000 0.00000 -0.00000 -0.00000 -2.93236 D33 -2.99446 -0.00000 0.00000 -0.00000 -0.00000 -2.99446 D34 1.19865 0.00000 0.00000 -0.00000 -0.00000 1.19865 D35 -0.85447 0.00000 0.00000 -0.00000 -0.00000 -0.85447 D36 -0.89297 -0.00000 0.00000 -0.00000 -0.00000 -0.89297 D37 -2.98304 0.00000 0.00000 -0.00000 -0.00000 -2.98304 D38 1.24702 0.00000 0.00000 -0.00000 -0.00000 1.24702 D39 -0.07081 -0.00000 0.00000 -0.00000 -0.00000 -0.07081 D40 -3.11477 -0.00000 0.00000 -0.00000 -0.00000 -3.11477 D41 1.95042 -0.00000 0.00000 -0.00000 -0.00000 1.95042 D42 -1.09354 -0.00000 0.00000 -0.00000 -0.00000 -1.09354 D43 -2.20288 -0.00000 0.00000 -0.00000 -0.00000 -2.20289 D44 1.03634 -0.00000 0.00000 -0.00000 -0.00000 1.03634 D45 0.08882 0.00000 0.00000 0.00000 0.00000 0.08882 D46 -3.02962 -0.00000 0.00000 0.00000 0.00000 -3.02962 D47 -1.97871 0.00000 0.00000 0.00000 0.00000 -1.97871 D48 1.18603 -0.00000 0.00000 0.00000 0.00000 1.18604 D49 2.21044 0.00000 0.00000 0.00000 0.00000 2.21044 D50 -0.90800 -0.00000 0.00000 0.00000 0.00000 -0.90800 D51 -3.07612 -0.00000 0.00000 -0.00000 -0.00000 -3.07612 D52 -0.01163 -0.00000 0.00000 0.00000 0.00000 -0.01163 D53 -0.02989 0.00000 0.00000 -0.00000 -0.00000 -0.02989 D54 3.03459 -0.00000 0.00000 0.00000 0.00000 3.03459 D55 0.05172 -0.00000 0.00000 -0.00000 -0.00000 0.05172 D56 3.13505 0.00000 0.00000 0.00000 0.00000 3.13505 D57 -2.99332 -0.00000 0.00000 -0.00000 -0.00000 -2.99332 D58 0.09000 0.00000 0.00000 0.00000 0.00000 0.09000 D59 3.13999 -0.00000 0.00000 -0.00000 -0.00000 3.13999 D60 -0.06866 0.00000 0.00000 0.00000 0.00000 -0.06866 D61 0.07263 -0.00000 0.00000 -0.00000 -0.00000 0.07263 D62 -3.13603 0.00000 0.00000 0.00000 0.00000 -3.13603 D63 -3.10264 0.00000 0.00000 -0.00000 -0.00000 -3.10264 D64 0.10829 0.00000 0.00000 -0.00000 -0.00000 0.10828 D65 0.10687 -0.00000 0.00000 -0.00000 -0.00000 0.10687 D66 -2.96539 -0.00000 0.00000 -0.00000 -0.00000 -2.96539 D67 -0.04617 0.00000 0.00000 0.00000 0.00000 -0.04617 D68 3.02264 0.00000 0.00000 0.00000 0.00000 3.02264 D69 3.03001 0.00000 0.00000 0.00000 0.00000 3.03001 D70 -0.05150 -0.00000 0.00000 -0.00000 -0.00000 -0.05150 D71 0.09394 -0.00000 0.00000 -0.00000 -0.00000 0.09394 D72 -3.10423 -0.00000 0.00000 -0.00000 -0.00000 -3.10423 D73 -3.07043 -0.00000 0.00000 -0.00000 -0.00000 -3.07043 D74 0.01459 -0.00000 0.00000 -0.00000 -0.00000 0.01459 D75 0.00762 0.00000 0.00000 -0.00000 -0.00000 0.00762 D76 3.13738 0.00000 0.00000 0.00000 0.00000 3.13738 D77 -3.12421 -0.00000 0.00000 -0.00000 -0.00000 -3.12421 D78 0.00554 0.00000 0.00000 -0.00000 -0.00000 0.00554 D79 -3.06109 -0.00000 0.00000 -0.00000 -0.00000 -3.06109 D80 0.08035 -0.00000 0.00000 -0.00000 -0.00000 0.08035 D81 0.09293 -0.00000 0.00000 -0.00000 -0.00000 0.09293 D82 -3.04881 -0.00000 0.00000 -0.00000 -0.00000 -3.04882 D83 -3.13844 0.00000 0.00000 -0.00000 -0.00000 -3.13844 D84 0.01037 0.00000 0.00000 -0.00000 -0.00000 0.01037 D85 0.00330 0.00000 0.00000 -0.00000 -0.00000 0.00330 D86 -3.13107 0.00000 0.00000 -0.00000 -0.00000 -3.13107 D87 3.13867 0.00000 0.00000 0.00000 0.00000 3.13867 D88 -0.00176 0.00000 0.00000 0.00000 0.00000 -0.00176 D89 -0.00307 -0.00000 0.00000 0.00000 0.00000 -0.00307 D90 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D91 -0.00119 -0.00000 0.00000 -0.00000 -0.00000 -0.00119 D92 -3.14033 0.00000 0.00000 0.00000 0.00000 -3.14033 D93 3.13331 -0.00000 0.00000 0.00000 0.00000 3.13331 D94 -0.00582 -0.00000 0.00000 0.00000 0.00000 -0.00582 D95 -0.00119 0.00000 0.00000 0.00000 0.00000 -0.00119 D96 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 D97 3.13796 -0.00000 0.00000 0.00000 0.00000 3.13796 D98 -0.00250 -0.00000 0.00000 -0.00000 -0.00000 -0.00250 D99 0.00142 0.00000 0.00000 -0.00000 -0.00000 0.00142 D100 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14100 D101 -3.14131 0.00000 0.00000 -0.00000 -0.00000 -3.14131 D102 -0.00054 -0.00000 0.00000 -0.00000 -0.00000 -0.00054 D103 0.00073 -0.00000 0.00000 -0.00000 -0.00000 0.00073 D104 3.14114 -0.00000 0.00000 -0.00000 -0.00000 3.14114 D105 -3.14003 0.00000 0.00000 0.00000 0.00000 -3.14003 D106 0.00038 0.00000 0.00000 -0.00000 -0.00000 0.00038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000007 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-7.991999D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230430 5.330084 7.763598 2 9 0 -0.203583 7.355418 1.467822 3 9 0 3.054926 10.102381 4.835539 4 8 0 2.795752 5.892482 5.092402 5 1 0 1.848592 5.713658 5.056491 6 7 0 4.825378 6.250017 1.486281 7 7 0 4.794775 8.246451 2.543001 8 7 0 4.713263 7.233248 3.433528 9 7 0 1.924308 7.702738 8.770838 10 7 0 -0.168178 9.200038 15.905340 11 6 0 4.864254 7.603944 1.395706 12 6 0 4.719674 6.055159 2.783236 13 6 0 4.478088 7.503274 4.826038 14 6 0 2.992695 7.285281 5.184378 15 6 0 2.086293 8.055937 4.170266 16 6 0 1.291248 7.347087 3.270553 17 6 0 0.557310 8.048024 2.330705 18 6 0 0.529591 9.442634 2.312423 19 6 0 1.357707 10.111249 3.179560 20 6 0 2.140994 9.441470 4.067297 21 6 0 2.641614 7.810411 6.510102 22 6 0 2.259321 7.094468 7.629693 23 6 0 1.765555 5.490817 9.380488 24 6 0 1.654982 6.829081 9.751420 25 6 0 1.266453 7.316553 11.080808 26 6 0 1.070432 6.442315 12.152836 27 6 0 0.701208 6.922704 13.394979 28 6 0 0.523251 8.296112 13.582258 29 6 0 0.719740 9.179050 12.516716 30 6 0 1.088535 8.688660 11.278702 31 6 0 0.141664 8.795879 14.864532 32 1 0 4.952234 8.129960 0.460006 33 1 0 4.647793 5.111001 3.294407 34 1 0 1.281015 6.268616 3.235139 35 1 0 -0.185334 9.941251 1.667085 36 1 0 2.660963 8.883477 6.635186 37 1 0 1.585638 4.618593 9.986067 38 1 0 1.211358 5.378261 12.027248 39 1 0 0.551755 6.243773 14.221552 40 1 0 0.581678 10.239937 12.665850 41 1 0 1.242901 9.360580 10.447638 42 1 0 4.763423 8.531827 5.012633 43 1 0 5.075304 6.832103 5.440653 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.047213 0.000000 3 F 5.659342 5.431870 0.000000 4 O 2.787682 4.926842 4.225684 0.000000 5 H 2.760681 4.448072 4.556858 0.964561 0.000000 6 N 6.854542 5.149048 5.403030 4.153471 4.679245 7 N 6.506590 5.189753 3.424511 4.004587 4.627383 8 N 5.341910 5.296632 3.598283 2.868164 3.626224 9 N 2.595714 7.614631 4.745858 4.191340 4.214089 10 N 9.328334 14.554924 11.564736 11.689501 11.572369 11 C 7.256550 5.074439 4.620422 4.568738 5.105756 12 C 5.614809 5.259226 4.833564 3.010015 3.677965 13 C 4.289987 5.763464 2.963247 2.344325 3.189057 14 C 3.325090 4.902439 2.839298 1.409658 1.948159 15 C 4.512548 3.610743 2.359825 2.456462 2.515585 16 C 5.013764 2.341886 3.626484 2.774625 2.483606 17 C 6.301021 1.342844 4.090558 4.157398 3.813998 18 C 7.037133 2.367988 3.630247 5.046518 4.814035 19 C 6.680913 3.600317 2.371265 4.850251 4.806521 20 C 5.529389 4.075037 1.364651 3.751648 3.867892 21 C 2.809333 5.807474 2.868469 2.389997 2.671749 22 C 1.769695 6.640983 4.181845 2.858387 2.949017 23 C 1.690052 8.364481 6.601937 4.428355 4.330532 24 C 2.555302 8.505839 6.069615 4.887231 4.829494 25 C 3.984870 9.724815 7.068442 6.342534 6.261034 26 C 4.674191 10.799370 8.418856 7.288949 7.175973 27 C 6.048752 11.969251 9.429441 8.624457 8.503450 28 C 6.750451 12.172623 9.283161 9.111496 9.006348 29 C 6.299909 11.236380 8.081221 8.380441 8.302903 30 C 4.993988 9.985013 6.883288 7.000251 6.938605 31 C 8.173001 13.478352 10.524958 10.534155 10.421677 32 H 8.281907 5.310184 5.160960 5.578155 6.049693 33 H 5.085795 5.648865 5.461336 2.696953 3.362092 34 H 4.721141 2.551192 4.517277 2.425970 1.986818 35 H 8.016623 2.593563 4.534792 6.083765 5.787699 36 H 3.753036 6.102642 2.208996 3.368145 3.633177 37 H 2.421020 9.124255 7.665421 5.199531 5.056582 38 H 4.384009 10.835714 8.799815 7.132098 7.007854 39 H 6.734830 12.824349 10.452366 9.407460 9.271523 40 H 7.131418 11.590208 8.212774 9.008863 8.943971 41 H 4.942083 9.313973 5.943851 6.566400 6.536923 42 H 4.922908 6.214561 2.327437 3.293059 4.054656 43 H 3.968053 6.627511 3.891377 2.490086 3.436593 6 7 8 9 10 6 N 0.000000 7 N 2.259058 0.000000 8 N 2.184281 1.351394 0.000000 9 N 7.974420 6.879038 6.040328 0.000000 10 N 15.541797 14.286089 13.536721 7.584294 0.000000 11 C 1.357510 1.316787 2.076760 7.940127 15.440283 12 C 1.315764 2.205701 1.345666 6.810284 14.351689 13 C 3.584025 2.421747 1.437812 4.703512 12.133331 14 C 4.255163 3.338894 2.455308 3.765424 11.340037 15 C 4.238833 3.165464 2.849662 4.616953 12.004314 16 C 4.108194 3.689565 3.427785 5.548008 12.853061 17 C 4.707684 4.247417 4.376303 6.592664 13.642733 18 C 5.415634 4.435743 4.862240 6.832539 13.612976 19 C 5.459034 3.961833 4.427996 6.114274 12.849283 20 C 4.904379 3.285438 3.448837 5.019306 12.063574 21 C 5.695825 4.534768 3.753685 2.374247 9.904367 22 C 6.711129 5.799141 4.863012 1.335828 8.877640 23 C 8.500436 7.970002 6.862316 2.299885 7.750569 24 C 8.871259 7.989277 7.030803 1.340654 6.842227 25 C 10.288751 9.284822 8.388583 2.432668 5.374177 26 C 11.309818 10.463010 9.482727 3.708865 4.818763 27 C 12.620553 11.673690 10.743534 4.846350 3.499141 28 C 13.000287 11.836958 11.030983 5.046268 2.586864 29 C 12.128726 10.814373 10.111314 4.202628 3.503085 30 C 10.761156 9.499697 8.763768 2.821337 4.821474 31 C 14.401256 13.182316 12.410043 6.442506 1.158718 32 H 2.145581 2.092183 3.114969 8.855551 16.307115 33 H 2.144345 3.227579 2.127810 6.642723 14.104943 34 H 3.952387 4.091137 3.570743 5.754519 13.085387 35 H 6.226164 5.333015 5.869400 7.741113 14.257544 36 H 6.175032 4.658855 4.145576 2.549081 9.697422 37 H 9.241418 8.880267 7.717138 3.332180 7.687867 38 H 11.177347 10.536525 9.463421 4.063951 5.616822 39 H 13.433205 12.585805 11.605113 5.807130 3.477492 40 H 12.605999 11.144337 10.552059 4.838508 3.483958 41 H 10.139806 8.737299 8.109667 2.454469 5.639452 42 H 4.200672 2.486263 2.045090 4.782475 11.975736 43 H 4.004790 3.236583 2.078591 4.666574 11.941980 11 12 13 14 15 11 C 0.000000 12 C 2.084437 0.000000 13 C 3.453467 2.515639 0.000000 14 C 4.237725 3.203302 1.543477 0.000000 15 C 3.952157 3.586316 2.540896 1.563297 0.000000 16 C 4.043191 3.696034 3.549630 2.561537 1.394291 17 C 4.429582 4.636979 4.679309 3.828358 2.392036 18 C 4.796921 5.408646 5.066557 4.355362 2.792460 19 C 4.665253 5.283159 4.387391 3.831263 2.395129 20 C 4.234388 4.445842 3.129584 2.573405 1.390431 21 C 5.580305 4.613976 2.510586 1.468524 2.417333 22 C 6.775532 5.533683 3.598685 2.560042 3.594718 23 C 8.821791 7.250451 5.670171 4.725814 5.816282 24 C 8.984308 7.651594 5.716979 4.780739 5.730662 25 C 10.335762 9.075547 7.033606 6.144004 6.998173 26 C 11.465527 10.062617 8.149830 7.277712 8.207142 27 C 12.719182 11.380237 9.382358 8.532077 9.396702 28 C 12.955132 11.800454 9.640577 8.811602 9.543918 29 C 11.972252 10.977195 8.722381 7.906698 8.531828 30 C 10.635143 9.606948 7.384517 6.537284 7.205951 31 C 14.322459 13.207098 11.011211 10.203709 10.894789 32 H 1.077018 3.123504 4.436190 5.183914 4.688830 33 H 3.141129 1.076057 2.845640 3.322474 4.000132 34 H 4.243373 3.474789 3.778441 2.786214 2.171969 35 H 5.570905 6.356619 6.137606 5.433727 3.870479 36 H 5.826134 5.203383 2.912030 2.183831 2.662874 37 H 9.667261 7.985404 6.581303 5.669854 6.774181 38 H 11.459800 9.910512 8.188079 7.323576 8.346714 39 H 13.599633 12.175475 10.260512 9.418781 10.327976 40 H 12.341194 11.502237 9.172458 8.397346 8.899926 41 H 9.906435 9.041948 6.746734 5.922040 6.466747 42 H 3.735410 3.332568 1.083584 2.172291 2.846590 43 H 4.123334 2.791412 1.088527 2.146697 3.470712 16 17 18 19 20 16 C 0.000000 17 C 1.383217 0.000000 18 C 2.426819 1.395005 0.000000 19 C 2.766458 2.370251 1.372861 0.000000 20 C 2.396520 2.732306 2.382478 1.360228 0.000000 21 C 3.540175 4.676339 4.974465 4.246737 2.979642 22 C 4.472481 5.646714 6.064586 5.451381 4.267679 23 C 6.403282 7.595960 8.191582 7.743787 6.631637 24 C 6.511703 7.599850 7.964662 7.351893 6.274554 25 C 7.810355 8.809213 9.052500 8.381430 7.380341 26 C 8.930976 9.965734 10.301852 9.698622 8.690050 27 C 10.150481 11.122284 11.366730 10.721594 9.768460 28 C 10.383724 11.254339 11.328006 10.592788 9.719229 29 C 9.443212 10.249899 10.209468 9.405237 8.572136 30 C 8.122276 8.986616 9.015267 8.227533 7.326578 31 C 11.740566 12.562996 12.574745 11.821485 10.999745 32 H 4.681333 4.777195 4.971351 4.923628 4.757697 33 H 4.033243 5.127073 6.056974 5.986681 5.063039 34 H 1.079101 2.123215 3.389754 3.843800 3.391025 35 H 3.388375 2.139210 1.084526 2.167361 3.379733 36 H 3.944283 4.863321 4.851977 3.891947 2.678764 37 H 7.254617 8.451214 9.125317 8.749271 7.655089 38 H 8.975655 10.078609 10.552808 10.035147 8.985250 39 H 11.031253 12.026952 12.331283 11.727425 10.763820 40 H 9.856150 10.565051 10.384212 9.518848 8.775199 41 H 7.454331 8.250906 8.166840 7.307643 6.443746 42 H 4.061336 5.011805 5.103531 4.177754 2.932276 43 H 4.392451 5.618053 6.104442 5.448475 4.159938 21 22 23 24 25 21 C 0.000000 22 C 1.382826 0.000000 23 C 3.793036 2.425034 0.000000 24 C 3.527406 2.222022 1.393115 0.000000 25 C 4.798575 3.597958 2.544308 1.468283 0.000000 26 C 6.015044 4.722032 3.012384 2.501617 1.397126 27 C 7.207963 5.974591 4.393094 3.767489 2.414540 28 C 7.398565 6.315926 5.202679 4.255387 2.787317 29 C 6.453386 5.531617 4.953051 3.747518 2.414461 30 C 5.091456 4.150597 3.779917 2.472142 1.397675 31 C 8.775956 7.728012 6.605694 5.683515 4.215462 32 H 6.484191 7.728417 9.833362 9.944573 11.271559 33 H 4.653199 5.332321 6.744771 7.321320 8.770745 34 H 3.867007 4.577250 6.213297 6.551022 7.915359 35 H 5.998910 7.045083 9.116409 8.856005 9.880025 36 H 1.080505 2.085884 4.455175 3.865677 4.915635 37 H 4.835816 3.483720 1.076972 2.223989 2.929049 38 H 6.196765 4.835503 2.706500 2.735156 2.157721 39 H 8.141764 6.862366 5.047390 4.641312 3.394985 40 H 6.931029 6.170198 5.894855 4.613006 3.395210 41 H 4.456862 3.756220 4.048091 2.657633 2.139977 42 H 2.695353 3.896861 6.108447 5.917588 7.108336 43 H 2.832606 3.576380 5.317498 5.502847 6.823004 26 27 28 29 30 26 C 0.000000 27 C 1.382035 0.000000 28 C 2.404001 1.397495 0.000000 29 C 2.783004 2.421319 1.397700 0.000000 30 C 2.410499 2.783389 2.404165 1.381727 0.000000 31 C 3.708796 2.445702 1.428146 2.448107 3.710288 32 H 12.435385 13.669024 13.850523 12.821032 11.501500 33 H 9.645811 10.994514 11.532417 10.818022 9.445471 34 H 8.921873 10.197370 10.571084 9.743373 8.401938 35 H 11.125217 12.142531 12.049063 10.913964 9.776241 36 H 6.239674 7.306167 7.292230 6.200654 4.906397 37 H 2.878591 4.208542 5.252181 5.286940 4.299240 38 H 1.080668 2.125146 3.377189 3.863581 3.396197 39 H 2.141969 1.080049 2.149792 3.398608 3.863415 40 H 3.863159 3.398522 2.149807 1.080178 2.141855 41 H 3.384334 3.863093 3.387746 2.141899 1.079801 42 H 8.305826 9.452756 9.564157 8.548774 7.265881 43 H 7.825876 9.078118 9.441940 8.634221 7.309169 31 32 33 34 35 31 C 0.000000 32 H 15.201164 0.000000 33 H 12.951884 4.152184 0.000000 34 H 11.955248 4.964254 3.560728 0.000000 35 H 13.251090 5.579643 7.024144 4.254083 0.000000 36 H 8.606781 6.629521 5.416629 4.505782 5.822569 37 H 6.582872 10.696237 7.375470 6.956320 10.033567 38 H 4.568866 12.464634 9.388452 8.837350 11.406340 39 H 2.663615 14.570589 11.724469 11.010617 13.108366 40 H 2.667043 13.135311 11.430801 10.256645 11.029522 41 H 4.586999 10.725035 8.990046 7.847409 8.914883 42 H 10.885325 4.574227 3.829846 4.517607 6.137536 43 H 10.816964 5.148439 2.784121 4.424753 7.181986 36 37 38 39 40 36 H 0.000000 37 H 5.529373 0.000000 38 H 6.592589 2.209888 0.000000 39 H 8.304803 4.652898 2.449317 0.000000 40 H 6.521681 6.307827 4.943703 4.288407 0.000000 41 H 4.095525 4.776709 4.284276 4.943135 2.476075 42 H 2.678931 7.081438 8.471539 10.381596 8.886865 43 H 3.385866 6.143141 7.773479 9.895090 9.165669 41 42 43 41 H 0.000000 42 H 6.528414 0.000000 43 H 6.793409 1.780319 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3366376 0.0584630 0.0557307 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.4822671908 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.4470212120 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-47478.chk" B after Tr= 0.000001 -0.000000 0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3194. Iteration 1 A*A^-1 deviation from orthogonality is 2.56D-15 for 2044 1763. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 121. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3165 986. Error on total polarization charges = 0.00602 SCF Done: E(RPW6B95D3) = -1756.79213802 A.U. after 1 cycles NFock= 1 Conv=0.90D-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 -0.000000569 -0.000000076 -0.000000158 2 9 -0.000001028 0.000001130 0.000000410 3 9 0.000000405 -0.000000195 -0.000000098 4 8 -0.000000843 -0.000000108 -0.000000262 5 1 -0.000000902 0.000000247 -0.000000045 6 7 -0.000001402 -0.000000469 -0.000000511 7 7 -0.000000494 -0.000000497 -0.000000400 8 7 -0.000000637 -0.000000616 -0.000000424 9 7 0.000000369 -0.000000138 0.000000036 10 7 0.000002006 0.000000138 0.000000455 11 6 -0.000000975 -0.000000480 -0.000000466 12 6 -0.000001172 -0.000000559 -0.000000568 13 6 -0.000000351 -0.000000601 -0.000000403 14 6 -0.000000380 -0.000000215 -0.000000043 15 6 -0.000000306 0.000000279 0.000000023 16 6 -0.000000735 0.000000534 0.000000120 17 6 -0.000000647 0.000000690 0.000000271 18 6 -0.000000223 0.000000755 0.000000372 19 6 0.000000257 0.000000711 0.000000340 20 6 0.000000247 0.000000199 0.000000252 21 6 0.000000013 -0.000000121 -0.000000077 22 6 -0.000000040 -0.000000042 -0.000000018 23 6 -0.000000281 0.000000040 -0.000000052 24 6 0.000000230 -0.000000059 0.000000047 25 6 0.000000629 -0.000000004 0.000000119 26 6 0.000000564 0.000000024 0.000000086 27 6 0.000000926 -0.000000037 0.000000175 28 6 0.000001359 0.000000056 0.000000266 29 6 0.000001420 0.000000093 0.000000266 30 6 0.000001052 0.000000001 0.000000255 31 6 0.000001697 0.000000131 0.000000557 32 1 -0.000000924 -0.000000438 -0.000000439 33 1 -0.000001390 -0.000000539 -0.000000589 34 1 -0.000001045 0.000000515 0.000000064 35 1 -0.000000185 0.000001153 0.000000527 36 1 0.000000373 -0.000000154 -0.000000000 37 1 -0.000000430 0.000000001 -0.000000128 38 1 0.000000181 -0.000000027 0.000000028 39 1 0.000000818 0.000000022 0.000000198 40 1 0.000001782 0.000000113 0.000000449 41 1 0.000001135 0.000000043 0.000000288 42 1 -0.000000014 -0.000000675 -0.000000368 43 1 -0.000000491 -0.000000823 -0.000000553 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002006 RMS 0.000000595 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 0.000000073 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 Trust test= 0.00D+00 RLast= 6.93D-06 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 0 0 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 Eigenvalues --- 0.00118 0.00374 0.00562 0.00670 0.01092 Eigenvalues --- 0.01192 0.01448 0.01524 0.01620 0.01842 Eigenvalues --- 0.01854 0.01887 0.01987 0.02093 0.02122 Eigenvalues --- 0.02124 0.02156 0.02182 0.02189 0.02216 Eigenvalues --- 0.02229 0.02235 0.02254 0.02260 0.02309 Eigenvalues --- 0.02316 0.02379 0.02430 0.02508 0.02523 Eigenvalues --- 0.02589 0.03442 0.04340 0.05220 0.05444 Eigenvalues --- 0.05612 0.06220 0.06337 0.07063 0.07480 Eigenvalues --- 0.08066 0.08121 0.09301 0.12795 0.13340 Eigenvalues --- 0.15384 0.15740 0.15838 0.15917 0.15987 Eigenvalues --- 0.16002 0.16007 0.16011 0.16043 0.16127 Eigenvalues --- 0.16250 0.16658 0.19948 0.21680 0.22053 Eigenvalues --- 0.22840 0.23067 0.23343 0.23425 0.23656 Eigenvalues --- 0.23944 0.24360 0.24790 0.24909 0.24939 Eigenvalues --- 0.25208 0.25849 0.25875 0.26305 0.26692 Eigenvalues --- 0.27597 0.31336 0.33003 0.34352 0.34673 Eigenvalues --- 0.34937 0.35396 0.35500 0.35800 0.35862 Eigenvalues --- 0.35884 0.35951 0.35999 0.36098 0.36286 Eigenvalues --- 0.36454 0.36566 0.37041 0.38380 0.39857 Eigenvalues --- 0.40607 0.41202 0.41747 0.42306 0.43012 Eigenvalues --- 0.43751 0.44637 0.45067 0.46122 0.46270 Eigenvalues --- 0.46810 0.47257 0.47452 0.47828 0.49460 Eigenvalues --- 0.49959 0.51695 0.52344 0.52817 0.53536 Eigenvalues --- 0.53623 0.54434 0.54755 0.56347 0.57064 Eigenvalues --- 0.60987 0.67491 1.28703 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 127 126 125 124 123 122 121 120 119 118 RFO step: Lambda=-1.32725867D-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: 0.01362 0.98638 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000128 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34424 -0.00000 0.00000 -0.00000 0.00000 3.34424 R2 3.19374 -0.00000 0.00000 -0.00000 0.00000 3.19374 R3 2.53761 -0.00000 -0.00000 0.00000 -0.00000 2.53761 R4 2.57882 -0.00000 -0.00000 0.00000 -0.00000 2.57882 R5 1.82276 -0.00000 0.00000 -0.00000 -0.00000 1.82276 R6 2.66387 0.00000 -0.00000 -0.00000 -0.00000 2.66387 R7 2.56532 0.00000 0.00000 -0.00000 -0.00000 2.56532 R8 2.48643 -0.00000 -0.00000 0.00000 -0.00000 2.48643 R9 2.55376 0.00000 0.00000 -0.00000 0.00000 2.55376 R10 2.48837 -0.00000 -0.00000 0.00000 0.00000 2.48837 R11 2.54294 0.00000 0.00000 -0.00000 -0.00000 2.54294 R12 2.71707 -0.00000 -0.00000 0.00000 0.00000 2.71707 R13 2.52435 -0.00000 0.00000 -0.00000 -0.00000 2.52435 R14 2.53347 -0.00000 0.00000 -0.00000 0.00000 2.53347 R15 2.18966 -0.00000 0.00000 -0.00000 -0.00000 2.18966 R16 2.03527 0.00000 -0.00000 0.00000 -0.00000 2.03527 R17 2.03345 -0.00000 0.00000 -0.00000 0.00000 2.03345 R18 2.91675 0.00000 -0.00000 0.00000 -0.00000 2.91675 R19 2.04768 0.00000 0.00000 -0.00000 -0.00000 2.04768 R20 2.05702 -0.00000 0.00000 -0.00000 -0.00000 2.05702 R21 2.95420 0.00000 0.00000 -0.00000 0.00000 2.95420 R22 2.77511 -0.00000 0.00000 -0.00000 -0.00000 2.77511 R23 2.63483 0.00000 -0.00000 0.00000 0.00000 2.63483 R24 2.62753 0.00000 -0.00000 0.00000 0.00000 2.62753 R25 2.61390 0.00000 -0.00000 0.00000 -0.00000 2.61390 R26 2.03921 0.00000 0.00000 -0.00000 0.00000 2.03921 R27 2.63618 0.00000 -0.00000 0.00000 0.00000 2.63618 R28 2.59433 0.00000 -0.00000 0.00000 -0.00000 2.59433 R29 2.04946 0.00000 -0.00000 0.00000 0.00000 2.04946 R30 2.57046 0.00000 -0.00000 0.00000 0.00000 2.57046 R31 2.61316 -0.00000 0.00000 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D95 -0.00119 -0.00000 -0.00000 -0.00000 -0.00000 -0.00119 D96 3.14154 -0.00000 -0.00000 -0.00000 -0.00000 3.14154 D97 3.13796 -0.00000 -0.00000 -0.00000 -0.00000 3.13796 D98 -0.00250 -0.00000 0.00000 -0.00000 -0.00000 -0.00250 D99 0.00142 -0.00000 0.00000 0.00000 0.00000 0.00142 D100 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14100 D101 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D102 -0.00054 0.00000 0.00000 -0.00000 -0.00000 -0.00054 D103 0.00073 0.00000 0.00000 0.00000 0.00000 0.00073 D104 3.14114 -0.00000 0.00000 -0.00000 -0.00000 3.14114 D105 -3.14003 0.00000 -0.00000 0.00000 0.00000 -3.14003 D106 0.00038 -0.00000 0.00000 -0.00000 0.00000 0.00038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000007 0.000006 NO RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-2.049999D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230430 5.330083 7.763598 2 9 0 -0.203584 7.355419 1.467823 3 9 0 3.054928 10.102381 4.835539 4 8 0 2.795752 5.892481 5.092402 5 1 0 1.848592 5.713658 5.056491 6 7 0 4.825377 6.250017 1.486281 7 7 0 4.794775 8.246451 2.543000 8 7 0 4.713264 7.233248 3.433528 9 7 0 1.924309 7.702738 8.770838 10 7 0 -0.168179 9.200038 15.905339 11 6 0 4.864253 7.603944 1.395706 12 6 0 4.719674 6.055158 2.783235 13 6 0 4.478088 7.503274 4.826037 14 6 0 2.992696 7.285281 5.184378 15 6 0 2.086294 8.055937 4.170266 16 6 0 1.291248 7.347088 3.270553 17 6 0 0.557309 8.048025 2.330706 18 6 0 0.529591 9.442635 2.312424 19 6 0 1.357707 10.111250 3.179561 20 6 0 2.140995 9.441470 4.067298 21 6 0 2.641615 7.810411 6.510102 22 6 0 2.259322 7.094468 7.629693 23 6 0 1.765554 5.490817 9.380488 24 6 0 1.654982 6.829081 9.751420 25 6 0 1.266453 7.316553 11.080808 26 6 0 1.070434 6.442315 12.152836 27 6 0 0.701210 6.922704 13.394979 28 6 0 0.523250 8.296113 13.582257 29 6 0 0.719738 9.179050 12.516716 30 6 0 1.088533 8.688660 11.278701 31 6 0 0.141663 8.795879 14.864531 32 1 0 4.952233 8.129960 0.460006 33 1 0 4.647792 5.111000 3.294407 34 1 0 1.281014 6.268616 3.235140 35 1 0 -0.185334 9.941252 1.667087 36 1 0 2.660965 8.883477 6.635186 37 1 0 1.585637 4.618593 9.986066 38 1 0 1.211361 5.378261 12.027249 39 1 0 0.551758 6.243773 14.221552 40 1 0 0.581674 10.239937 12.665849 41 1 0 1.242898 9.360579 10.447637 42 1 0 4.763424 8.531826 5.012632 43 1 0 5.075305 6.832102 5.440653 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.047212 0.000000 3 F 5.659342 5.431870 0.000000 4 O 2.787682 4.926842 4.225684 0.000000 5 H 2.760681 4.448072 4.556858 0.964561 0.000000 6 N 6.854542 5.149049 5.403029 4.153471 4.679245 7 N 6.506590 5.189753 3.424511 4.004587 4.627383 8 N 5.341911 5.296632 3.598282 2.868165 3.626224 9 N 2.595714 7.614630 4.745858 4.191340 4.214088 10 N 9.328334 14.554921 11.564736 11.689501 11.572368 11 C 7.256551 5.074440 4.620421 4.568738 5.105756 12 C 5.614810 5.259226 4.833563 3.010015 3.677965 13 C 4.289987 5.763464 2.963247 2.344325 3.189057 14 C 3.325090 4.902439 2.839298 1.409658 1.948159 15 C 4.512548 3.610743 2.359825 2.456462 2.515585 16 C 5.013763 2.341886 3.626484 2.774625 2.483606 17 C 6.301020 1.342844 4.090558 4.157398 3.813998 18 C 7.037132 2.367988 3.630247 5.046518 4.814035 19 C 6.680912 3.600317 2.371265 4.850251 4.806521 20 C 5.529389 4.075037 1.364651 3.751648 3.867892 21 C 2.809333 5.807474 2.868469 2.389997 2.671749 22 C 1.769695 6.640982 4.181845 2.858387 2.949017 23 C 1.690052 8.364480 6.601937 4.428355 4.330531 24 C 2.555302 8.505838 6.069615 4.887231 4.829494 25 C 3.984870 9.724813 7.068442 6.342534 6.261034 26 C 4.674191 10.799370 8.418856 7.288949 7.175973 27 C 6.048752 11.969250 9.429441 8.624457 8.503450 28 C 6.750451 12.172621 9.283162 9.111496 9.006347 29 C 6.299909 11.236377 8.081221 8.380441 8.302903 30 C 4.993988 9.985010 6.883288 7.000251 6.938604 31 C 8.173000 13.478350 10.524959 10.534155 10.421677 32 H 8.281907 5.310185 5.160959 5.578155 6.049693 33 H 5.085795 5.648865 5.461335 2.696953 3.362092 34 H 4.721140 2.551192 4.517277 2.425970 1.986817 35 H 8.016623 2.593563 4.534792 6.083765 5.787699 36 H 3.753036 6.102642 2.208996 3.368145 3.633177 37 H 2.421020 9.124253 7.665421 5.199531 5.056582 38 H 4.384009 10.835714 8.799815 7.132098 7.007854 39 H 6.734830 12.824348 10.452367 9.407460 9.271523 40 H 7.131417 11.590205 8.212775 9.008863 8.943970 41 H 4.942083 9.313970 5.943852 6.566400 6.536923 42 H 4.922909 6.214562 2.327437 3.293059 4.054656 43 H 3.968054 6.627511 3.891376 2.490086 3.436593 6 7 8 9 10 6 N 0.000000 7 N 2.259058 0.000000 8 N 2.184281 1.351394 0.000000 9 N 7.974420 6.879038 6.040328 0.000000 10 N 15.541797 14.286089 13.536721 7.584294 0.000000 11 C 1.357510 1.316787 2.076760 7.940127 15.440283 12 C 1.315764 2.205701 1.345666 6.810284 14.351689 13 C 3.584025 2.421747 1.437812 4.703512 12.133332 14 C 4.255163 3.338894 2.455308 3.765424 11.340037 15 C 4.238833 3.165464 2.849662 4.616952 12.004314 16 C 4.108195 3.689565 3.427785 5.548007 12.853060 17 C 4.707684 4.247418 4.376304 6.592663 13.642731 18 C 5.415634 4.435743 4.862240 6.832539 13.612974 19 C 5.459033 3.961832 4.427996 6.114274 12.849282 20 C 4.904379 3.285438 3.448837 5.019306 12.063573 21 C 5.695825 4.534768 3.753685 2.374247 9.904367 22 C 6.711129 5.799141 4.863013 1.335828 8.877640 23 C 8.500436 7.970003 6.862317 2.299885 7.750569 24 C 8.871259 7.989277 7.030803 1.340654 6.842227 25 C 10.288751 9.284823 8.388584 2.432668 5.374177 26 C 11.309818 10.463010 9.482727 3.708865 4.818763 27 C 12.620553 11.673690 10.743534 4.846350 3.499141 28 C 13.000287 11.836959 11.030984 5.046268 2.586864 29 C 12.128726 10.814373 10.111315 4.202628 3.503085 30 C 10.761156 9.499697 8.763769 2.821337 4.821474 31 C 14.401256 13.182316 12.410044 6.442506 1.158718 32 H 2.145581 2.092183 3.114969 8.855551 16.307115 33 H 2.144345 3.227579 2.127810 6.642723 14.104943 34 H 3.952387 4.091137 3.570743 5.754518 13.085386 35 H 6.226164 5.333016 5.869400 7.741112 14.257542 36 H 6.175032 4.658855 4.145576 2.549081 9.697423 37 H 9.241418 8.880268 7.717138 3.332180 7.687867 38 H 11.177347 10.536524 9.463421 4.063951 5.616822 39 H 13.433205 12.585805 11.605113 5.807130 3.477492 40 H 12.605999 11.144338 10.552060 4.838508 3.483958 41 H 10.139806 8.737300 8.109668 2.454469 5.639452 42 H 4.200672 2.486263 2.045090 4.782475 11.975737 43 H 4.004790 3.236583 2.078591 4.666574 11.941981 11 12 13 14 15 11 C 0.000000 12 C 2.084437 0.000000 13 C 3.453467 2.515639 0.000000 14 C 4.237725 3.203301 1.543476 0.000000 15 C 3.952157 3.586316 2.540896 1.563297 0.000000 16 C 4.043191 3.696034 3.549631 2.561537 1.394291 17 C 4.429582 4.636979 4.679309 3.828358 2.392036 18 C 4.796921 5.408646 5.066557 4.355362 2.792460 19 C 4.665253 5.283159 4.387391 3.831263 2.395129 20 C 4.234388 4.445842 3.129584 2.573405 1.390431 21 C 5.580305 4.613976 2.510586 1.468524 2.417333 22 C 6.775532 5.533683 3.598685 2.560042 3.594718 23 C 8.821791 7.250452 5.670172 4.725814 5.816281 24 C 8.984308 7.651594 5.716980 4.780739 5.730661 25 C 10.335762 9.075548 7.033607 6.144004 6.998172 26 C 11.465527 10.062617 8.149830 7.277712 8.207141 27 C 12.719182 11.380237 9.382358 8.532077 9.396702 28 C 12.955132 11.800455 9.640577 8.811602 9.543918 29 C 11.972252 10.977196 8.722382 7.906698 8.531827 30 C 10.635143 9.606949 7.384518 6.537284 7.205950 31 C 14.322459 13.207099 11.011212 10.203709 10.894788 32 H 1.077018 3.123504 4.436190 5.183914 4.688830 33 H 3.141129 1.076057 2.845640 3.322474 4.000132 34 H 4.243374 3.474790 3.778441 2.786214 2.171969 35 H 5.570905 6.356619 6.137606 5.433727 3.870479 36 H 5.826134 5.203383 2.912030 2.183831 2.662874 37 H 9.667261 7.985404 6.581304 5.669854 6.774180 38 H 11.459799 9.910512 8.188079 7.323576 8.346714 39 H 13.599633 12.175475 10.260512 9.418781 10.327976 40 H 12.341194 11.502237 9.172460 8.397346 8.899925 41 H 9.906435 9.041949 6.746735 5.922040 6.466746 42 H 3.735410 3.332568 1.083584 2.172291 2.846590 43 H 4.123334 2.791412 1.088527 2.146697 3.470712 16 17 18 19 20 16 C 0.000000 17 C 1.383217 0.000000 18 C 2.426819 1.395005 0.000000 19 C 2.766458 2.370251 1.372861 0.000000 20 C 2.396520 2.732306 2.382478 1.360228 0.000000 21 C 3.540175 4.676338 4.974465 4.246737 2.979642 22 C 4.472481 5.646714 6.064586 5.451381 4.267679 23 C 6.403281 7.595959 8.191581 7.743787 6.631637 24 C 6.511702 7.599849 7.964661 7.351893 6.274554 25 C 7.810354 8.809212 9.052499 8.381429 7.380340 26 C 8.930975 9.965733 10.301851 9.698622 8.690050 27 C 10.150480 11.122283 11.366729 10.721594 9.768460 28 C 10.383723 11.254337 11.328005 10.592787 9.719228 29 C 9.443210 10.249897 10.209466 9.405235 8.572135 30 C 8.122274 8.986614 9.015265 8.227532 7.326578 31 C 11.740565 12.562994 12.574743 11.821484 10.999744 32 H 4.681334 4.777195 4.971351 4.923627 4.757697 33 H 4.033243 5.127074 6.056974 5.986680 5.063039 34 H 1.079101 2.123215 3.389754 3.843800 3.391025 35 H 3.388375 2.139210 1.084526 2.167361 3.379733 36 H 3.944283 4.863321 4.851977 3.891946 2.678764 37 H 7.254617 8.451213 9.125316 8.749271 7.655089 38 H 8.975655 10.078609 10.552808 10.035147 8.985250 39 H 11.031252 12.026952 12.331283 11.727425 10.763820 40 H 9.856148 10.565048 10.384209 9.518847 8.775199 41 H 7.454329 8.250903 8.166837 7.307641 6.443746 42 H 4.061336 5.011805 5.103531 4.177754 2.932276 43 H 4.392452 5.618053 6.104442 5.448475 4.159938 21 22 23 24 25 21 C 0.000000 22 C 1.382826 0.000000 23 C 3.793036 2.425034 0.000000 24 C 3.527406 2.222022 1.393115 0.000000 25 C 4.798575 3.597958 2.544308 1.468283 0.000000 26 C 6.015043 4.722032 3.012384 2.501617 1.397126 27 C 7.207963 5.974591 4.393094 3.767489 2.414540 28 C 7.398565 6.315926 5.202679 4.255386 2.787317 29 C 6.453386 5.531617 4.953051 3.747518 2.414461 30 C 5.091456 4.150597 3.779917 2.472142 1.397675 31 C 8.775956 7.728012 6.605694 5.683515 4.215462 32 H 6.484191 7.728417 9.833362 9.944573 11.271559 33 H 4.653199 5.332321 6.744772 7.321321 8.770745 34 H 3.867007 4.577249 6.213296 6.551021 7.915358 35 H 5.998910 7.045083 9.116408 8.856004 9.880024 36 H 1.080505 2.085884 4.455175 3.865677 4.915635 37 H 4.835816 3.483720 1.076972 2.223989 2.929048 38 H 6.196765 4.835503 2.706500 2.735156 2.157721 39 H 8.141764 6.862366 5.047390 4.641312 3.394985 40 H 6.931030 6.170198 5.894855 4.613006 3.395210 41 H 4.456862 3.756220 4.048091 2.657633 2.139977 42 H 2.695353 3.896862 6.108447 5.917589 7.108337 43 H 2.832606 3.576380 5.317499 5.502847 6.823005 26 27 28 29 30 26 C 0.000000 27 C 1.382035 0.000000 28 C 2.404001 1.397495 0.000000 29 C 2.783004 2.421319 1.397700 0.000000 30 C 2.410499 2.783389 2.404165 1.381727 0.000000 31 C 3.708796 2.445702 1.428146 2.448107 3.710288 32 H 12.435385 13.669024 13.850523 12.821032 11.501500 33 H 9.645811 10.994515 11.532418 10.818023 9.445472 34 H 8.921873 10.197369 10.571082 9.743372 8.401936 35 H 11.125217 12.142530 12.049061 10.913961 9.776239 36 H 6.239673 7.306167 7.292230 6.200654 4.906397 37 H 2.878591 4.208542 5.252181 5.286939 4.299240 38 H 1.080668 2.125146 3.377189 3.863581 3.396197 39 H 2.141969 1.080049 2.149792 3.398608 3.863415 40 H 3.863159 3.398522 2.149807 1.080178 2.141855 41 H 3.384334 3.863093 3.387746 2.141899 1.079801 42 H 8.305826 9.452756 9.564157 8.548775 7.265882 43 H 7.825876 9.078118 9.441941 8.634222 7.309170 31 32 33 34 35 31 C 0.000000 32 H 15.201164 0.000000 33 H 12.951885 4.152184 0.000000 34 H 11.955246 4.964255 3.560728 0.000000 35 H 13.251088 5.579643 7.024145 4.254082 0.000000 36 H 8.606781 6.629521 5.416629 4.505782 5.822569 37 H 6.582872 10.696238 7.375471 6.956319 10.033566 38 H 4.568866 12.464634 9.388452 8.837350 11.406340 39 H 2.663615 14.570588 11.724469 11.010617 13.108366 40 H 2.667043 13.135311 11.430802 10.256643 11.029518 41 H 4.586999 10.725035 8.990047 7.847407 8.914880 42 H 10.885326 4.574227 3.829846 4.517607 6.137536 43 H 10.816965 5.148439 2.784121 4.424754 7.181986 36 37 38 39 40 36 H 0.000000 37 H 5.529373 0.000000 38 H 6.592589 2.209888 0.000000 39 H 8.304802 4.652898 2.449317 0.000000 40 H 6.521681 6.307827 4.943704 4.288407 0.000000 41 H 4.095525 4.776709 4.284276 4.943135 2.476075 42 H 2.678931 7.081438 8.471539 10.381595 8.886866 43 H 3.385866 6.143141 7.773478 9.895090 9.165671 41 42 43 41 H 0.000000 42 H 6.528416 0.000000 43 H 6.793412 1.780319 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3366376 0.0584630 0.0557307 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.4822871925 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.4470412136 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-47478.chk" B after Tr= -0.000001 0.000001 -0.000000 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1482. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 758 610. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 88. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2811 1300. Error on total polarization charges = 0.00602 SCF Done: E(RPW6B95D3) = -1756.79213802 A.U. after 4 cycles NFock= 4 Conv=0.25D-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 -0.000000572 -0.000000084 -0.000000176 2 9 -0.000000980 0.000001131 0.000000387 3 9 0.000000386 -0.000000178 -0.000000035 4 8 -0.000000831 -0.000000106 -0.000000219 5 1 -0.000000910 0.000000237 -0.000000071 6 7 -0.000001335 -0.000000481 -0.000000509 7 7 -0.000000526 -0.000000525 -0.000000412 8 7 -0.000000689 -0.000000598 -0.000000443 9 7 0.000000352 -0.000000095 0.000000040 10 7 0.000002027 0.000000130 0.000000500 11 6 -0.000000922 -0.000000470 -0.000000457 12 6 -0.000001192 -0.000000547 -0.000000543 13 6 -0.000000369 -0.000000593 -0.000000406 14 6 -0.000000403 -0.000000156 -0.000000105 15 6 -0.000000335 0.000000261 0.000000005 16 6 -0.000000695 0.000000551 0.000000123 17 6 -0.000000636 0.000000758 0.000000303 18 6 -0.000000197 0.000000768 0.000000378 19 6 0.000000210 0.000000611 0.000000352 20 6 0.000000185 0.000000181 0.000000190 21 6 0.000000004 -0.000000137 -0.000000081 22 6 -0.000000033 -0.000000041 -0.000000055 23 6 -0.000000257 -0.000000024 -0.000000068 24 6 0.000000232 -0.000000018 0.000000060 25 6 0.000000617 -0.000000000 0.000000127 26 6 0.000000518 0.000000007 0.000000105 27 6 0.000000888 0.000000018 0.000000190 28 6 0.000001354 0.000000070 0.000000306 29 6 0.000001449 0.000000071 0.000000334 30 6 0.000001075 0.000000036 0.000000269 31 6 0.000001713 0.000000105 0.000000437 32 1 -0.000000911 -0.000000445 -0.000000436 33 1 -0.000001394 -0.000000538 -0.000000589 34 1 -0.000001037 0.000000528 0.000000054 35 1 -0.000000145 0.000001126 0.000000540 36 1 0.000000367 -0.000000144 0.000000003 37 1 -0.000000428 -0.000000030 -0.000000101 38 1 0.000000161 -0.000000049 0.000000014 39 1 0.000000805 0.000000015 0.000000184 40 1 0.000001807 0.000000110 0.000000448 41 1 0.000001155 0.000000053 0.000000277 42 1 -0.000000020 -0.000000686 -0.000000372 43 1 -0.000000486 -0.000000824 -0.000000544 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002027 RMS 0.000000593 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 0.000000013 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= 3.14D-11 DEPred=-2.05D-12 R=-1.53D+01 Trust test=-1.53D+01 RLast= 4.22D-06 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 0 0 0 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 0 0 0 0 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 0 0 0 Eigenvalues --- 0.00118 0.00374 0.00562 0.00670 0.01092 Eigenvalues --- 0.01192 0.01448 0.01524 0.01620 0.01842 Eigenvalues --- 0.01854 0.01887 0.01987 0.02093 0.02122 Eigenvalues --- 0.02124 0.02156 0.02182 0.02189 0.02216 Eigenvalues --- 0.02229 0.02235 0.02254 0.02260 0.02309 Eigenvalues --- 0.02316 0.02379 0.02430 0.02508 0.02523 Eigenvalues --- 0.02589 0.03442 0.04340 0.05220 0.05444 Eigenvalues --- 0.05612 0.06220 0.06337 0.07063 0.07480 Eigenvalues --- 0.08066 0.08121 0.09301 0.12795 0.13340 Eigenvalues --- 0.15384 0.15740 0.15838 0.15917 0.15987 Eigenvalues --- 0.16002 0.16007 0.16011 0.16043 0.16127 Eigenvalues --- 0.16250 0.16658 0.19948 0.21680 0.22053 Eigenvalues --- 0.22840 0.23067 0.23343 0.23425 0.23656 Eigenvalues --- 0.23944 0.24360 0.24790 0.24909 0.24939 Eigenvalues --- 0.25208 0.25849 0.25875 0.26305 0.26692 Eigenvalues --- 0.27597 0.31336 0.33003 0.34352 0.34673 Eigenvalues --- 0.34937 0.35396 0.35500 0.35800 0.35862 Eigenvalues --- 0.35884 0.35951 0.35999 0.36098 0.36286 Eigenvalues --- 0.36454 0.36566 0.37041 0.38380 0.39857 Eigenvalues --- 0.40607 0.41202 0.41747 0.42306 0.43012 Eigenvalues --- 0.43751 0.44637 0.45067 0.46122 0.46270 Eigenvalues --- 0.46810 0.47257 0.47452 0.47828 0.49460 Eigenvalues --- 0.49959 0.51695 0.52344 0.52817 0.53536 Eigenvalues --- 0.53623 0.54434 0.54755 0.56347 0.57064 Eigenvalues --- 0.60987 0.67491 1.28703 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 128 127 126 125 124 123 122 121 120 119 RFO step: Lambda=-1.66149720D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.17850229D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001029 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34424 0.00000 0.00000 0.00000 0.00000 3.34424 R2 3.19374 0.00000 0.00000 0.00000 0.00000 3.19374 R3 2.53761 -0.00000 0.00000 -0.00000 -0.00000 2.53761 R4 2.57882 -0.00000 0.00000 -0.00000 -0.00000 2.57882 R5 1.82276 0.00000 0.00000 0.00000 0.00000 1.82276 R6 2.66387 0.00000 0.00000 0.00000 0.00000 2.66387 R7 2.56532 0.00000 0.00000 0.00000 0.00000 2.56532 R8 2.48643 -0.00000 0.00000 -0.00000 -0.00000 2.48643 R9 2.55376 0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48837 -0.00000 0.00000 -0.00000 -0.00000 2.48837 R11 2.54294 -0.00000 0.00000 0.00000 0.00000 2.54294 R12 2.71707 -0.00000 0.00000 -0.00000 -0.00000 2.71707 R13 2.52435 -0.00000 0.00000 0.00000 0.00000 2.52435 R14 2.53347 -0.00000 0.00000 -0.00000 -0.00000 2.53347 R15 2.18966 -0.00000 0.00000 -0.00000 -0.00000 2.18966 R16 2.03527 0.00000 0.00000 0.00000 0.00000 2.03527 R17 2.03345 -0.00000 0.00000 -0.00000 -0.00000 2.03345 R18 2.91675 0.00000 0.00000 0.00000 0.00000 2.91675 R19 2.04768 0.00000 0.00000 0.00000 0.00000 2.04768 R20 2.05702 -0.00000 0.00000 -0.00000 -0.00000 2.05702 R21 2.95420 0.00000 0.00000 0.00000 0.00000 2.95420 R22 2.77511 -0.00000 0.00000 -0.00000 -0.00000 2.77511 R23 2.63483 0.00000 0.00000 -0.00000 -0.00000 2.63483 R24 2.62753 -0.00000 0.00000 -0.00000 -0.00000 2.62753 R25 2.61390 -0.00000 0.00000 -0.00000 -0.00000 2.61390 R26 2.03921 0.00000 0.00000 0.00000 0.00000 2.03921 R27 2.63618 0.00000 0.00000 -0.00000 -0.00000 2.63618 R28 2.59433 0.00000 0.00000 0.00000 0.00000 2.59433 R29 2.04946 0.00000 0.00000 0.00000 0.00000 2.04946 R30 2.57046 0.00000 0.00000 0.00000 0.00000 2.57046 R31 2.61316 -0.00000 0.00000 -0.00000 -0.00000 2.61316 R32 2.04186 -0.00000 0.00000 -0.00000 -0.00000 2.04186 R33 2.63261 -0.00000 0.00000 -0.00000 -0.00000 2.63261 R34 2.03518 0.00000 0.00000 0.00000 0.00000 2.03518 R35 2.77465 -0.00000 0.00000 -0.00000 -0.00000 2.77465 R36 2.64018 -0.00000 0.00000 -0.00000 -0.00000 2.64018 R37 2.64122 -0.00000 0.00000 -0.00000 -0.00000 2.64122 R38 2.61167 -0.00000 0.00000 -0.00000 -0.00000 2.61167 R39 2.04217 0.00000 0.00000 0.00000 0.00000 2.04217 R40 2.64088 -0.00000 0.00000 0.00000 0.00000 2.64088 R41 2.04100 0.00000 0.00000 0.00000 0.00000 2.04100 R42 2.64127 -0.00000 0.00000 0.00000 0.00000 2.64127 R43 2.69881 0.00000 0.00000 0.00000 0.00000 2.69881 R44 2.61109 -0.00000 0.00000 -0.00000 -0.00000 2.61109 R45 2.04124 -0.00000 0.00000 -0.00000 -0.00000 2.04124 R46 2.04053 -0.00000 0.00000 0.00000 0.00000 2.04053 A1 1.55286 0.00000 0.00000 0.00000 0.00000 1.55286 A2 1.89948 -0.00000 0.00000 -0.00000 -0.00000 1.89948 A3 1.78828 0.00000 0.00000 0.00000 0.00000 1.78828 A4 1.78391 -0.00000 0.00000 -0.00000 -0.00000 1.78391 A5 1.91521 0.00000 0.00000 0.00000 0.00000 1.91521 A6 2.10281 -0.00000 0.00000 -0.00000 -0.00000 2.10281 A7 2.25650 -0.00000 0.00000 0.00000 0.00000 2.25650 A8 1.95894 0.00000 0.00000 0.00000 0.00000 1.95894 A9 2.01197 -0.00000 0.00000 -0.00000 -0.00000 2.01197 A10 2.15007 0.00000 0.00000 0.00000 0.00000 2.15007 A11 2.12112 0.00000 0.00000 -0.00000 -0.00000 2.12112 A12 1.92524 -0.00000 0.00000 -0.00000 -0.00000 1.92524 A13 2.21875 0.00000 0.00000 -0.00000 -0.00000 2.21875 A14 2.13919 0.00000 0.00000 0.00000 0.00000 2.13919 A15 1.93450 -0.00000 0.00000 0.00000 0.00000 1.93450 A16 1.87756 0.00000 0.00000 0.00000 0.00000 1.87756 A17 1.91910 -0.00000 0.00000 -0.00000 -0.00000 1.91910 A18 1.92570 -0.00000 0.00000 -0.00000 -0.00000 1.92570 A19 1.88581 0.00000 0.00000 0.00000 0.00000 1.88581 A20 1.92151 0.00000 0.00000 0.00000 0.00000 1.92151 A21 1.83263 0.00000 0.00000 -0.00000 -0.00000 1.83263 A22 1.94308 0.00000 0.00000 0.00000 0.00000 1.94308 A23 1.95931 -0.00000 0.00000 -0.00000 -0.00000 1.95931 A24 1.91532 -0.00000 0.00000 -0.00000 -0.00000 1.91532 A25 1.97051 0.00000 0.00000 -0.00000 -0.00000 1.97051 A26 1.84494 0.00000 0.00000 0.00000 0.00000 1.84494 A27 2.09276 0.00000 0.00000 -0.00000 -0.00000 2.09276 A28 2.11351 -0.00000 0.00000 0.00000 0.00000 2.11351 A29 2.07288 0.00000 0.00000 0.00000 0.00000 2.07288 A30 2.07531 0.00000 0.00000 0.00000 0.00000 2.07531 A31 2.13493 -0.00000 0.00000 -0.00000 -0.00000 2.13493 A32 2.07045 -0.00000 0.00000 0.00000 0.00000 2.07045 A33 2.06678 0.00000 0.00000 0.00000 0.00000 2.06678 A34 2.08972 0.00000 0.00000 0.00000 0.00000 2.08972 A35 2.12474 -0.00000 0.00000 -0.00000 -0.00000 2.12474 A36 2.05626 0.00000 0.00000 0.00000 0.00000 2.05626 A37 2.07205 0.00000 0.00000 0.00000 0.00000 2.07205 A38 2.15264 -0.00000 0.00000 -0.00000 -0.00000 2.15264 A39 2.11738 -0.00000 0.00000 -0.00000 -0.00000 2.11738 A40 2.05698 0.00000 0.00000 0.00000 0.00000 2.05698 A41 2.11133 -0.00000 0.00000 -0.00000 -0.00000 2.11133 A42 2.11337 0.00000 0.00000 -0.00000 -0.00000 2.11337 A43 2.22921 -0.00000 0.00000 -0.00000 -0.00000 2.22921 A44 2.04357 0.00000 0.00000 0.00000 0.00000 2.04357 A45 2.01020 0.00000 0.00000 0.00000 0.00000 2.01020 A46 1.96628 -0.00000 0.00000 -0.00000 -0.00000 1.96628 A47 2.19193 -0.00000 0.00000 0.00000 0.00000 2.19193 A48 2.12377 0.00000 0.00000 -0.00000 -0.00000 2.12377 A49 1.94758 0.00000 0.00000 -0.00000 -0.00000 1.94758 A50 2.10236 -0.00000 0.00000 0.00000 0.00000 2.10236 A51 2.23321 -0.00000 0.00000 -0.00000 -0.00000 2.23321 A52 1.99908 -0.00000 0.00000 0.00000 0.00000 1.99908 A53 2.09328 0.00000 0.00000 0.00000 0.00000 2.09328 A54 2.19076 -0.00000 0.00000 -0.00000 -0.00000 2.19076 A55 2.12246 -0.00000 0.00000 -0.00000 -0.00000 2.12246 A56 2.08037 0.00000 0.00000 0.00000 0.00000 2.08037 A57 2.08036 0.00000 0.00000 0.00000 0.00000 2.08036 A58 2.10554 0.00000 0.00000 -0.00000 -0.00000 2.10554 A59 2.10442 0.00000 0.00000 -0.00000 -0.00000 2.10442 A60 2.07321 -0.00000 0.00000 0.00000 0.00000 2.07321 A61 2.08986 -0.00000 0.00000 -0.00000 -0.00000 2.08986 A62 2.10170 0.00000 0.00000 0.00000 0.00000 2.10170 A63 2.09162 -0.00000 0.00000 -0.00000 -0.00000 2.09162 A64 2.09527 -0.00000 0.00000 0.00000 0.00000 2.09527 A65 2.09238 -0.00000 0.00000 -0.00000 -0.00000 2.09238 A66 2.09554 0.00000 0.00000 -0.00000 -0.00000 2.09554 A67 2.09022 -0.00000 0.00000 -0.00000 -0.00000 2.09022 A68 2.09117 -0.00000 0.00000 -0.00000 -0.00000 2.09117 A69 2.10179 0.00000 0.00000 0.00000 0.00000 2.10179 A70 2.10512 0.00000 0.00000 -0.00000 -0.00000 2.10512 A71 2.07568 0.00000 0.00000 0.00000 0.00000 2.07568 A72 2.10239 -0.00000 0.00000 0.00000 0.00000 2.10239 A73 3.14039 0.00000 0.00000 0.00000 0.00000 3.14039 A74 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D1 -0.00331 -0.00000 0.00000 -0.00000 -0.00000 -0.00331 D2 3.08612 -0.00000 0.00000 -0.00000 -0.00000 3.08612 D3 -0.00231 0.00000 0.00000 -0.00000 -0.00000 -0.00231 D4 3.13036 0.00000 0.00000 -0.00000 -0.00000 3.13036 D5 -2.86311 0.00000 0.00000 -0.00000 -0.00000 -2.86311 D6 -0.79163 -0.00000 0.00000 -0.00000 -0.00000 -0.79163 D7 1.27285 0.00000 0.00000 0.00000 0.00000 1.27285 D8 0.00408 0.00000 0.00000 0.00000 0.00000 0.00409 D9 3.13865 -0.00000 0.00000 0.00000 0.00000 3.13865 D10 -0.01312 -0.00000 0.00000 -0.00000 -0.00000 -0.01312 D11 3.13016 0.00000 0.00000 0.00000 0.00000 3.13016 D12 -0.01427 -0.00000 0.00000 -0.00000 -0.00000 -0.01427 D13 -3.02741 -0.00000 0.00000 0.00000 0.00000 -3.02741 D14 0.00631 0.00000 0.00000 -0.00000 -0.00000 0.00631 D15 -3.12838 0.00000 0.00000 0.00000 0.00000 -3.12838 D16 0.01816 0.00000 0.00000 0.00000 0.00000 0.01816 D17 -3.12503 0.00000 0.00000 -0.00000 -0.00000 -3.12503 D18 3.01664 0.00000 0.00000 0.00000 0.00000 3.01664 D19 -0.12655 -0.00000 0.00000 -0.00000 -0.00000 -0.12655 D20 1.74106 0.00000 0.00000 0.00000 0.00000 1.74106 D21 -0.36561 0.00000 0.00000 0.00000 0.00000 -0.36561 D22 -2.45820 0.00000 0.00000 0.00000 0.00000 -2.45820 D23 -1.24411 0.00000 0.00000 0.00000 0.00000 -1.24411 D24 2.93240 0.00000 0.00000 0.00000 0.00000 2.93240 D25 0.83981 0.00000 0.00000 0.00000 0.00000 0.83981 D26 0.00822 0.00000 0.00000 0.00000 0.00000 0.00822 D27 -3.08352 0.00000 0.00000 0.00000 0.00000 -3.08352 D28 -0.01022 -0.00000 0.00000 -0.00000 -0.00000 -0.01022 D29 -3.14069 -0.00000 0.00000 0.00000 0.00000 -3.14069 D30 1.21083 0.00000 0.00000 -0.00000 -0.00000 1.21083 D31 -0.87924 -0.00000 0.00000 -0.00000 -0.00000 -0.87924 D32 -2.93236 -0.00000 0.00000 -0.00000 -0.00000 -2.93236 D33 -2.99446 0.00000 0.00000 -0.00000 -0.00000 -2.99446 D34 1.19865 -0.00000 0.00000 -0.00000 -0.00000 1.19865 D35 -0.85447 -0.00000 0.00000 -0.00000 -0.00000 -0.85447 D36 -0.89297 0.00000 0.00000 -0.00000 -0.00000 -0.89297 D37 -2.98304 -0.00000 0.00000 -0.00000 -0.00000 -2.98304 D38 1.24702 -0.00000 0.00000 -0.00000 -0.00000 1.24702 D39 -0.07081 0.00000 0.00000 -0.00000 -0.00000 -0.07081 D40 -3.11477 0.00000 0.00000 -0.00000 -0.00000 -3.11477 D41 1.95042 -0.00000 0.00000 -0.00000 -0.00000 1.95042 D42 -1.09354 0.00000 0.00000 -0.00000 -0.00000 -1.09354 D43 -2.20288 -0.00000 0.00000 -0.00000 -0.00000 -2.20289 D44 1.03634 -0.00000 0.00000 -0.00000 -0.00000 1.03634 D45 0.08882 0.00000 0.00000 0.00000 0.00000 0.08882 D46 -3.02962 -0.00000 0.00000 0.00000 0.00000 -3.02962 D47 -1.97871 0.00000 0.00000 0.00000 0.00000 -1.97871 D48 1.18603 0.00000 0.00000 0.00000 0.00000 1.18604 D49 2.21044 0.00000 0.00000 0.00000 0.00000 2.21045 D50 -0.90800 0.00000 0.00000 0.00000 0.00000 -0.90800 D51 -3.07612 0.00000 0.00000 0.00000 0.00000 -3.07612 D52 -0.01163 0.00000 0.00000 0.00000 0.00000 -0.01163 D53 -0.02989 0.00000 0.00000 0.00000 0.00000 -0.02989 D54 3.03459 -0.00000 0.00000 -0.00000 -0.00000 3.03459 D55 0.05172 -0.00000 0.00000 -0.00000 -0.00000 0.05172 D56 3.13505 -0.00000 0.00000 -0.00000 -0.00000 3.13505 D57 -2.99332 0.00000 0.00000 -0.00000 -0.00000 -2.99332 D58 0.09000 0.00000 0.00000 -0.00000 -0.00000 0.09000 D59 3.13999 -0.00000 0.00000 -0.00000 -0.00000 3.13999 D60 -0.06866 0.00000 0.00000 0.00000 0.00000 -0.06866 D61 0.07263 0.00000 0.00000 0.00000 0.00000 0.07263 D62 -3.13603 0.00000 0.00000 0.00000 0.00000 -3.13603 D63 -3.10264 0.00000 0.00000 -0.00000 -0.00000 -3.10264 D64 0.10828 0.00000 0.00000 -0.00000 -0.00000 0.10828 D65 0.10687 -0.00000 0.00000 -0.00000 -0.00000 0.10687 D66 -2.96539 -0.00000 0.00000 -0.00000 -0.00000 -2.96539 D67 -0.04617 0.00000 0.00000 0.00000 0.00000 -0.04617 D68 3.02264 0.00000 0.00000 0.00000 0.00000 3.02264 D69 3.03001 -0.00000 0.00000 0.00000 0.00000 3.03001 D70 -0.05150 -0.00000 0.00000 0.00000 0.00000 -0.05150 D71 0.09394 0.00000 0.00000 -0.00000 -0.00000 0.09394 D72 -3.10423 -0.00000 0.00000 -0.00000 -0.00000 -3.10423 D73 -3.07043 0.00000 0.00000 0.00000 0.00000 -3.07043 D74 0.01459 0.00000 0.00000 -0.00000 -0.00000 0.01459 D75 0.00762 -0.00000 0.00000 0.00000 0.00000 0.00762 D76 3.13738 0.00000 0.00000 -0.00000 -0.00000 3.13738 D77 -3.12421 -0.00000 0.00000 0.00000 0.00000 -3.12421 D78 0.00554 0.00000 0.00000 0.00000 0.00000 0.00554 D79 -3.06109 0.00000 0.00000 0.00002 0.00002 -3.06108 D80 0.08035 0.00000 0.00000 0.00002 0.00002 0.08036 D81 0.09293 0.00000 0.00000 0.00002 0.00002 0.09295 D82 -3.04881 0.00000 0.00000 0.00002 0.00002 -3.04880 D83 -3.13844 -0.00000 0.00000 -0.00000 -0.00000 -3.13844 D84 0.01037 0.00000 0.00000 0.00000 0.00000 0.01037 D85 0.00330 -0.00000 0.00000 0.00000 0.00000 0.00330 D86 -3.13107 0.00000 0.00000 0.00000 0.00000 -3.13107 D87 3.13867 0.00000 0.00000 -0.00000 -0.00000 3.13867 D88 -0.00176 0.00000 0.00000 -0.00000 -0.00000 -0.00176 D89 -0.00307 -0.00000 0.00000 -0.00000 -0.00000 -0.00307 D90 3.13969 0.00000 0.00000 -0.00000 -0.00000 3.13969 D91 -0.00119 0.00000 0.00000 -0.00000 -0.00000 -0.00119 D92 -3.14033 0.00000 0.00000 0.00000 0.00000 -3.14033 D93 3.13331 -0.00000 0.00000 -0.00000 -0.00000 3.13331 D94 -0.00582 -0.00000 0.00000 -0.00000 -0.00000 -0.00583 D95 -0.00119 -0.00000 0.00000 -0.00000 -0.00000 -0.00119 D96 3.14154 -0.00000 0.00000 0.00000 0.00000 3.14154 D97 3.13796 -0.00000 0.00000 -0.00000 -0.00000 3.13796 D98 -0.00250 -0.00000 0.00000 -0.00000 -0.00000 -0.00250 D99 0.00142 -0.00000 0.00000 0.00000 0.00000 0.00142 D100 -3.14100 -0.00000 0.00000 0.00000 0.00000 -3.14100 D101 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D102 -0.00054 -0.00000 0.00000 -0.00000 -0.00000 -0.00054 D103 0.00073 0.00000 0.00000 0.00000 0.00000 0.00073 D104 3.14114 0.00000 0.00000 0.00000 0.00000 3.14114 D105 -3.14003 0.00000 0.00000 0.00000 0.00000 -3.14003 D106 0.00038 -0.00000 0.00000 0.00000 0.00000 0.00038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000063 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-8.204035D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230424 5.330084 7.763598 2 9 0 -0.203580 7.355427 1.467816 3 9 0 3.054930 10.102381 4.835540 4 8 0 2.795746 5.892482 5.092401 5 1 0 1.848586 5.713661 5.056489 6 7 0 4.825376 6.250013 1.486283 7 7 0 4.794777 8.246447 2.543002 8 7 0 4.713263 7.233244 3.433530 9 7 0 1.924307 7.702738 8.770838 10 7 0 -0.168175 9.200036 15.905342 11 6 0 4.864255 7.603940 1.395708 12 6 0 4.719671 6.055155 2.783237 13 6 0 4.478086 7.503271 4.826039 14 6 0 2.992693 7.285281 5.184378 15 6 0 2.086294 8.055939 4.170265 16 6 0 1.291248 7.347092 3.270550 17 6 0 0.557313 8.048030 2.330702 18 6 0 0.529598 9.442641 2.312420 19 6 0 1.357714 10.111254 3.179559 20 6 0 2.140997 9.441472 4.067297 21 6 0 2.641612 7.810411 6.510102 22 6 0 2.259318 7.094468 7.629693 23 6 0 1.765550 5.490817 9.380488 24 6 0 1.654980 6.829082 9.751420 25 6 0 1.266452 7.316553 11.080809 26 6 0 1.070451 6.442316 12.152841 27 6 0 0.701229 6.922705 13.394985 28 6 0 0.523252 8.296112 13.582259 29 6 0 0.719722 9.179047 12.516713 30 6 0 1.088516 8.688659 11.278698 31 6 0 0.141666 8.795878 14.864533 32 1 0 4.952238 8.129955 0.460008 33 1 0 4.647787 5.110996 3.294409 34 1 0 1.281013 6.268620 3.235136 35 1 0 -0.185324 9.941259 1.667081 36 1 0 2.660963 8.883477 6.635186 37 1 0 1.585631 4.618594 9.986066 38 1 0 1.211394 5.378264 12.027257 39 1 0 0.551791 6.243775 14.221561 40 1 0 0.581645 10.239934 12.665843 41 1 0 1.242867 9.360577 10.447631 42 1 0 4.763423 8.531823 5.012634 43 1 0 5.075300 6.832097 5.440655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.047216 0.000000 3 F 5.659342 5.431870 0.000000 4 O 2.787682 4.926842 4.225684 0.000000 5 H 2.760682 4.448073 4.556857 0.964561 0.000000 6 N 6.854541 5.149046 5.403031 4.153470 4.679244 7 N 6.506589 5.189751 3.424513 4.004587 4.627382 8 N 5.341909 5.296631 3.598284 2.868164 3.626224 9 N 2.595714 7.614634 4.745858 4.191340 4.214089 10 N 9.328333 14.554929 11.564737 11.689501 11.572370 11 C 7.256550 5.074437 4.620423 4.568737 5.105755 12 C 5.614808 5.259224 4.833565 3.010015 3.677964 13 C 4.289986 5.763463 2.963248 2.344325 3.189057 14 C 3.325090 4.902439 2.839298 1.409658 1.948159 15 C 4.512549 3.610743 2.359825 2.456462 2.515585 16 C 5.013766 2.341886 3.626484 2.774625 2.483607 17 C 6.301023 1.342844 4.090558 4.157397 3.813999 18 C 7.037135 2.367988 3.630247 5.046518 4.814035 19 C 6.680914 3.600317 2.371265 4.850251 4.806521 20 C 5.529390 4.075037 1.364651 3.751648 3.867891 21 C 2.809333 5.807475 2.868469 2.389997 2.671749 22 C 1.769695 6.640985 4.181844 2.858387 2.949018 23 C 1.690052 8.364485 6.601937 4.428355 4.330533 24 C 2.555302 8.505843 6.069615 4.887231 4.829495 25 C 3.984870 9.724820 7.068442 6.342534 6.261036 26 C 4.674190 10.799383 8.418855 7.288949 7.175977 27 C 6.048752 11.969264 9.429440 8.624457 8.503454 28 C 6.750450 12.172629 9.283162 9.111496 9.006349 29 C 6.299909 11.236378 8.081222 8.380441 8.302902 30 C 4.993988 9.985010 6.883290 7.000251 6.938602 31 C 8.173000 13.478358 10.524959 10.534155 10.421678 32 H 8.281907 5.310182 5.160961 5.578155 6.049692 33 H 5.085793 5.648864 5.461337 2.696952 3.362091 34 H 4.721143 2.551192 4.517277 2.425970 1.986818 35 H 8.016626 2.593563 4.534792 6.083765 5.787700 36 H 3.753036 6.102643 2.208996 3.368145 3.633177 37 H 2.421021 9.124259 7.665421 5.199531 5.056584 38 H 4.384009 10.835733 8.799812 7.132098 7.007861 39 H 6.734830 12.824366 10.452365 9.407460 9.271529 40 H 7.131417 11.590201 8.212777 9.008863 8.943968 41 H 4.942083 9.313963 5.943855 6.566400 6.536918 42 H 4.922908 6.214560 2.327437 3.293059 4.054656 43 H 3.968051 6.627511 3.891377 2.490086 3.436593 6 7 8 9 10 6 N 0.000000 7 N 2.259058 0.000000 8 N 2.184281 1.351394 0.000000 9 N 7.974419 6.879038 6.040328 0.000000 10 N 15.541797 14.286089 13.536720 7.584294 0.000000 11 C 1.357510 1.316787 2.076760 7.940126 15.440283 12 C 1.315764 2.205701 1.345666 6.810283 14.351688 13 C 3.584025 2.421747 1.437812 4.703511 12.133330 14 C 4.255163 3.338894 2.455308 3.765424 11.340037 15 C 4.238833 3.165464 2.849662 4.616954 12.004317 16 C 4.108193 3.689564 3.427784 5.548010 12.853065 17 C 4.707682 4.247416 4.376302 6.592667 13.642738 18 C 5.415634 4.435742 4.862239 6.832542 13.612981 19 C 5.459034 3.961832 4.427996 6.114276 12.849288 20 C 4.904379 3.285439 3.448838 5.019308 12.063576 21 C 5.695825 4.534769 3.753685 2.374247 9.904367 22 C 6.711128 5.799140 4.863012 1.335828 8.877641 23 C 8.500435 7.970002 6.862315 2.299885 7.750569 24 C 8.871258 7.989276 7.030802 1.340654 6.842227 25 C 10.288750 9.284822 8.388582 2.432668 5.374177 26 C 11.309815 10.463006 9.482723 3.708865 4.818763 27 C 12.620550 11.673686 10.743530 4.846349 3.499141 28 C 13.000286 11.836958 11.030983 5.046268 2.586864 29 C 12.128727 10.814376 10.111317 4.202629 3.503085 30 C 10.761158 9.499700 8.763771 2.821338 4.821474 31 C 14.401256 13.182316 12.410043 6.442506 1.158718 32 H 2.145581 2.092183 3.114969 8.855551 16.307116 33 H 2.144345 3.227579 2.127810 6.642721 14.104941 34 H 3.952385 4.091135 3.570742 5.754521 13.085391 35 H 6.226163 5.333014 5.869399 7.741117 14.257552 36 H 6.175032 4.658856 4.145576 2.549081 9.697423 37 H 9.241417 8.880267 7.717137 3.332180 7.687865 38 H 11.177341 10.536518 9.463413 4.063950 5.616822 39 H 13.433201 12.585800 11.605107 5.807130 3.477492 40 H 12.606002 11.144343 10.552064 4.838509 3.483958 41 H 10.139810 8.737305 8.109673 2.454470 5.639452 42 H 4.200672 2.486263 2.045090 4.782474 11.975735 43 H 4.004790 3.236583 2.078591 4.666572 11.941977 11 12 13 14 15 11 C 0.000000 12 C 2.084437 0.000000 13 C 3.453467 2.515639 0.000000 14 C 4.237725 3.203301 1.543477 0.000000 15 C 3.952157 3.586316 2.540896 1.563297 0.000000 16 C 4.043190 3.696033 3.549630 2.561537 1.394291 17 C 4.429580 4.636978 4.679309 3.828358 2.392036 18 C 4.796920 5.408645 5.066556 4.355362 2.792459 19 C 4.665253 5.283159 4.387390 3.831263 2.395129 20 C 4.234389 4.445842 3.129584 2.573405 1.390431 21 C 5.580305 4.613976 2.510585 1.468524 2.417333 22 C 6.775532 5.533682 3.598684 2.560042 3.594719 23 C 8.821790 7.250450 5.670170 4.725814 5.816283 24 C 8.984307 7.651592 5.716978 4.780739 5.730664 25 C 10.335761 9.075546 7.033605 6.144004 6.998175 26 C 11.465524 10.062613 8.149824 7.277711 8.207146 27 C 12.719179 11.380233 9.382353 8.532077 9.396706 28 C 12.955132 11.800453 9.640576 8.811602 9.543921 29 C 11.972254 10.977197 8.722385 7.906699 8.531828 30 C 10.635146 9.606950 7.384520 6.537285 7.205950 31 C 14.322459 13.207097 11.011210 10.203709 10.894791 32 H 1.077018 3.123504 4.436190 5.183914 4.688829 33 H 3.141129 1.076057 2.845640 3.322474 4.000132 34 H 4.243372 3.474788 3.778440 2.786214 2.171969 35 H 5.570903 6.356618 6.137605 5.433727 3.870479 36 H 5.826135 5.203383 2.912030 2.183831 2.662875 37 H 9.667260 7.985403 6.581302 5.669855 6.774183 38 H 11.459794 9.910504 8.188069 7.323574 8.346719 39 H 13.599629 12.175469 10.260505 9.418780 10.327981 40 H 12.341198 11.502240 9.172465 8.397348 8.899924 41 H 9.906439 9.041953 6.746742 5.922042 6.466744 42 H 3.735410 3.332568 1.083584 2.172291 2.846590 43 H 4.123334 2.791412 1.088527 2.146697 3.470712 16 17 18 19 20 16 C 0.000000 17 C 1.383217 0.000000 18 C 2.426819 1.395005 0.000000 19 C 2.766458 2.370251 1.372862 0.000000 20 C 2.396520 2.732306 2.382478 1.360228 0.000000 21 C 3.540176 4.676339 4.974466 4.246738 2.979643 22 C 4.472483 5.646716 6.064588 5.451382 4.267680 23 C 6.403285 7.595964 8.191585 7.743790 6.631639 24 C 6.511706 7.599853 7.964665 7.351896 6.274556 25 C 7.810358 8.809217 9.052505 8.381433 7.380342 26 C 8.930984 9.965744 10.301862 9.698629 8.690053 27 C 10.150488 11.122294 11.366740 10.721601 9.768464 28 C 10.383728 11.254344 11.328011 10.592792 9.719231 29 C 9.443211 10.249898 10.209467 9.405237 8.572136 30 C 8.122274 8.986613 9.015266 8.227533 7.326578 31 C 11.740570 12.563000 12.574750 11.821489 10.999747 32 H 4.681332 4.777193 4.971350 4.923628 4.757697 33 H 4.033242 5.127073 6.056973 5.986681 5.063040 34 H 1.079101 2.123215 3.389754 3.843800 3.391025 35 H 3.388375 2.139210 1.084526 2.167361 3.379733 36 H 3.944284 4.863322 4.851978 3.891947 2.678764 37 H 7.254620 8.451217 9.125321 8.749274 7.655091 38 H 8.975666 10.078624 10.552822 10.035156 8.985254 39 H 11.031262 12.026966 12.331297 11.727434 10.763825 40 H 9.856146 10.565045 10.384207 9.518846 8.775199 41 H 7.454325 8.250897 8.166832 7.307638 6.443745 42 H 4.061335 5.011804 5.103530 4.177754 2.932276 43 H 4.392451 5.618052 6.104441 5.448474 4.159938 21 22 23 24 25 21 C 0.000000 22 C 1.382826 0.000000 23 C 3.793036 2.425034 0.000000 24 C 3.527406 2.222022 1.393115 0.000000 25 C 4.798575 3.597958 2.544308 1.468283 0.000000 26 C 6.015043 4.722031 3.012384 2.501616 1.397126 27 C 7.207962 5.974591 4.393093 3.767489 2.414540 28 C 7.398565 6.315926 5.202679 4.255386 2.787317 29 C 6.453387 5.531617 4.953050 3.747518 2.414461 30 C 5.091457 4.150598 3.779917 2.472142 1.397675 31 C 8.775956 7.728012 6.605693 5.683514 4.215462 32 H 6.484191 7.728417 9.833361 9.944572 11.271559 33 H 4.653199 5.332320 6.744769 7.321319 8.770743 34 H 3.867008 4.577252 6.213300 6.551025 7.915362 35 H 5.998911 7.045086 9.116413 8.856010 9.880031 36 H 1.080505 2.085884 4.455175 3.865676 4.915635 37 H 4.835817 3.483720 1.076972 2.223989 2.929048 38 H 6.196763 4.835502 2.706501 2.735155 2.157721 39 H 8.141763 6.862365 5.047390 4.641311 3.394985 40 H 6.931031 6.170198 5.894854 4.613006 3.395210 41 H 4.456864 3.756221 4.048090 2.657633 2.139977 42 H 2.695353 3.896861 6.108445 5.917587 7.108335 43 H 2.832605 3.576378 5.317496 5.502844 6.823002 26 27 28 29 30 26 C 0.000000 27 C 1.382035 0.000000 28 C 2.404001 1.397495 0.000000 29 C 2.783004 2.421319 1.397700 0.000000 30 C 2.410499 2.783389 2.404165 1.381727 0.000000 31 C 3.708796 2.445702 1.428146 2.448107 3.710288 32 H 12.435383 13.669022 13.850523 12.821034 11.501502 33 H 9.645806 10.994510 11.532416 10.818023 9.445473 34 H 8.921881 10.197377 10.571087 9.743372 8.401936 35 H 11.125230 12.142544 12.049069 10.913963 9.776240 36 H 6.239672 7.306166 7.292231 6.200656 4.906399 37 H 2.878591 4.208542 5.252180 5.286938 4.299238 38 H 1.080668 2.125146 3.377189 3.863581 3.396197 39 H 2.141969 1.080049 2.149792 3.398608 3.863415 40 H 3.863159 3.398522 2.149807 1.080178 2.141855 41 H 3.384334 3.863093 3.387746 2.141899 1.079801 42 H 8.305819 9.452750 9.564156 8.548778 7.265886 43 H 7.825866 9.078109 9.441938 8.634224 7.309173 31 32 33 34 35 31 C 0.000000 32 H 15.201165 0.000000 33 H 12.951883 4.152184 0.000000 34 H 11.955251 4.964252 3.560727 0.000000 35 H 13.251097 5.579641 7.024144 4.254083 0.000000 36 H 8.606782 6.629522 5.416629 4.505782 5.822570 37 H 6.582871 10.696237 7.375469 6.956323 10.033572 38 H 4.568866 12.464629 9.388444 8.837362 11.406358 39 H 2.663615 14.570585 11.724463 11.010627 13.108383 40 H 2.667043 13.135315 11.430805 10.256641 11.029516 41 H 4.586999 10.725040 8.990050 7.847403 8.914874 42 H 10.885324 4.574227 3.829846 4.517606 6.137535 43 H 10.816962 5.148439 2.784121 4.424753 7.181986 36 37 38 39 40 36 H 0.000000 37 H 5.529373 0.000000 38 H 6.592586 2.209890 0.000000 39 H 8.304801 4.652898 2.449317 0.000000 40 H 6.521684 6.307825 4.943704 4.288407 0.000000 41 H 4.095529 4.776707 4.284276 4.943136 2.476075 42 H 2.678931 7.081437 8.471528 10.381587 8.886873 43 H 3.385866 6.143138 7.773463 9.895078 9.165677 41 42 43 41 H 0.000000 42 H 6.528425 0.000000 43 H 6.793420 1.780319 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3366378 0.0584630 0.0557307 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.4822128168 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.4469668373 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-47478.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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1264. Iteration 1 A*A^-1 deviation from orthogonality is 1.98D-15 for 3306 2645. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1264. Iteration 1 A^-1*A deviation from orthogonality is 1.90D-15 for 1708 195. Error on total polarization charges = 0.00602 SCF Done: E(RPW6B95D3) = -1756.79213802 A.U. after 4 cycles NFock= 4 Conv=0.56D-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 -0.000000589 -0.000000111 -0.000000153 2 9 -0.000000973 0.000001137 0.000000402 3 9 0.000000496 -0.000000111 0.000000053 4 8 -0.000000827 -0.000000072 -0.000000206 5 1 -0.000000934 0.000000214 -0.000000068 6 7 -0.000001377 -0.000000475 -0.000000559 7 7 -0.000000523 -0.000000552 -0.000000405 8 7 -0.000000721 -0.000000569 -0.000000436 9 7 0.000000348 -0.000000063 0.000000035 10 7 0.000002031 0.000000120 0.000000474 11 6 -0.000000896 -0.000000480 -0.000000448 12 6 -0.000001141 -0.000000519 -0.000000538 13 6 -0.000000402 -0.000000605 -0.000000404 14 6 -0.000000359 -0.000000111 -0.000000174 15 6 -0.000000307 0.000000134 0.000000066 16 6 -0.000000693 0.000000544 0.000000113 17 6 -0.000000624 0.000000857 0.000000292 18 6 -0.000000185 0.000000783 0.000000416 19 6 0.000000108 0.000000567 0.000000229 20 6 0.000000098 0.000000154 0.000000133 21 6 0.000000005 -0.000000150 -0.000000108 22 6 -0.000000050 -0.000000057 0.000000039 23 6 -0.000000236 -0.000000031 -0.000000093 24 6 0.000000242 -0.000000035 0.000000013 25 6 0.000000613 -0.000000006 0.000000133 26 6 0.000000526 -0.000000008 0.000000073 27 6 0.000000883 -0.000000037 0.000000187 28 6 0.000001356 0.000000047 0.000000293 29 6 0.000001461 0.000000124 0.000000309 30 6 0.000001096 0.000000021 0.000000226 31 6 0.000001685 0.000000151 0.000000552 32 1 -0.000000916 -0.000000450 -0.000000433 33 1 -0.000001394 -0.000000550 -0.000000581 34 1 -0.000001038 0.000000530 0.000000064 35 1 -0.000000119 0.000001096 0.000000574 36 1 0.000000360 -0.000000119 0.000000009 37 1 -0.000000423 -0.000000015 -0.000000119 38 1 0.000000148 -0.000000039 0.000000014 39 1 0.000000793 0.000000013 0.000000194 40 1 0.000001810 0.000000130 0.000000457 41 1 0.000001162 0.000000056 0.000000280 42 1 -0.000000016 -0.000000684 -0.000000370 43 1 -0.000000478 -0.000000827 -0.000000535 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002031 RMS 0.000000594 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000113 RMS 0.000000018 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 Trust test= 0.00D+00 RLast= 3.21D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 0 0 0 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 0 0 0 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 0 0 Eigenvalues --- 0.00118 0.00374 0.00562 0.00670 0.01092 Eigenvalues --- 0.01192 0.01448 0.01524 0.01620 0.01842 Eigenvalues --- 0.01854 0.01887 0.01987 0.02093 0.02122 Eigenvalues --- 0.02124 0.02156 0.02182 0.02189 0.02216 Eigenvalues --- 0.02229 0.02235 0.02254 0.02260 0.02309 Eigenvalues --- 0.02316 0.02379 0.02430 0.02508 0.02523 Eigenvalues --- 0.02589 0.03442 0.04340 0.05220 0.05444 Eigenvalues --- 0.05612 0.06220 0.06337 0.07063 0.07480 Eigenvalues --- 0.08066 0.08121 0.09301 0.12795 0.13340 Eigenvalues --- 0.15384 0.15740 0.15838 0.15917 0.15987 Eigenvalues --- 0.16002 0.16007 0.16011 0.16043 0.16127 Eigenvalues --- 0.16250 0.16658 0.19948 0.21680 0.22053 Eigenvalues --- 0.22840 0.23067 0.23343 0.23425 0.23656 Eigenvalues --- 0.23944 0.24360 0.24790 0.24909 0.24939 Eigenvalues --- 0.25208 0.25849 0.25875 0.26305 0.26692 Eigenvalues --- 0.27597 0.31336 0.33003 0.34352 0.34673 Eigenvalues --- 0.34937 0.35396 0.35500 0.35800 0.35862 Eigenvalues --- 0.35884 0.35951 0.35999 0.36098 0.36286 Eigenvalues --- 0.36454 0.36566 0.37041 0.38380 0.39857 Eigenvalues --- 0.40607 0.41202 0.41747 0.42306 0.43012 Eigenvalues --- 0.43751 0.44637 0.45067 0.46122 0.46270 Eigenvalues --- 0.46810 0.47257 0.47452 0.47828 0.49460 Eigenvalues --- 0.49959 0.51695 0.52344 0.52817 0.53536 Eigenvalues --- 0.53623 0.54434 0.54755 0.56347 0.57064 Eigenvalues --- 0.60987 0.67491 1.28703 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 129 128 127 126 125 124 123 122 121 120 RFO step: Lambda=-3.52310390D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.17850229D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001520 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34424 0.00000 0.00000 -0.00000 -0.00000 3.34424 R2 3.19374 -0.00000 0.00000 -0.00000 -0.00000 3.19374 R3 2.53761 -0.00000 0.00000 -0.00000 -0.00000 2.53761 R4 2.57882 0.00000 0.00000 0.00000 0.00000 2.57882 R5 1.82276 0.00000 0.00000 0.00000 0.00000 1.82276 R6 2.66387 0.00000 0.00000 0.00000 0.00000 2.66387 R7 2.56532 -0.00000 0.00000 -0.00000 -0.00000 2.56532 R8 2.48643 0.00000 0.00000 0.00000 0.00000 2.48643 R9 2.55376 0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48837 -0.00000 0.00000 -0.00000 -0.00000 2.48837 R11 2.54294 0.00000 0.00000 -0.00000 -0.00000 2.54294 R12 2.71707 0.00000 0.00000 0.00000 0.00000 2.71707 R13 2.52435 -0.00000 0.00000 -0.00000 -0.00000 2.52435 R14 2.53347 -0.00000 0.00000 0.00000 0.00000 2.53347 R15 2.18966 -0.00000 0.00000 -0.00000 -0.00000 2.18966 R16 2.03527 -0.00000 0.00000 0.00000 0.00000 2.03527 R17 2.03345 0.00000 0.00000 0.00000 0.00000 2.03345 R18 2.91675 -0.00000 0.00000 -0.00000 -0.00000 2.91675 R19 2.04768 0.00000 0.00000 0.00000 0.00000 2.04768 R20 2.05702 0.00000 0.00000 0.00000 0.00000 2.05702 R21 2.95420 -0.00000 0.00000 -0.00000 -0.00000 2.95420 R22 2.77511 -0.00000 0.00000 -0.00000 -0.00000 2.77511 R23 2.63483 -0.00000 0.00000 0.00000 0.00000 2.63483 R24 2.62753 0.00000 0.00000 0.00000 0.00000 2.62753 R25 2.61390 -0.00000 0.00000 -0.00000 -0.00000 2.61390 R26 2.03921 0.00000 0.00000 0.00000 0.00000 2.03921 R27 2.63618 -0.00000 0.00000 -0.00000 -0.00000 2.63618 R28 2.59433 -0.00000 0.00000 -0.00000 -0.00000 2.59433 R29 2.04946 -0.00000 0.00000 -0.00000 -0.00000 2.04946 R30 2.57046 0.00000 0.00000 0.00000 0.00000 2.57046 R31 2.61316 0.00000 0.00000 0.00000 0.00000 2.61316 R32 2.04186 0.00000 0.00000 0.00000 0.00000 2.04186 R33 2.63261 -0.00000 0.00000 0.00000 0.00000 2.63261 R34 2.03518 -0.00000 0.00000 -0.00000 -0.00000 2.03518 R35 2.77465 -0.00000 0.00000 0.00000 0.00000 2.77465 R36 2.64018 -0.00000 0.00000 -0.00000 -0.00000 2.64018 R37 2.64122 0.00000 0.00000 0.00000 0.00000 2.64122 R38 2.61167 0.00000 0.00000 0.00000 0.00000 2.61167 R39 2.04217 -0.00000 0.00000 -0.00000 -0.00000 2.04217 R40 2.64088 0.00000 0.00000 0.00000 0.00000 2.64088 R41 2.04100 0.00000 0.00000 0.00000 0.00000 2.04100 R42 2.64127 0.00000 0.00000 0.00000 0.00000 2.64127 R43 2.69881 0.00000 0.00000 0.00000 0.00000 2.69881 R44 2.61109 0.00000 0.00000 0.00000 0.00000 2.61109 R45 2.04124 0.00000 0.00000 0.00000 0.00000 2.04124 R46 2.04053 -0.00000 0.00000 -0.00000 -0.00000 2.04053 A1 1.55286 -0.00000 0.00000 -0.00000 -0.00000 1.55286 A2 1.89948 0.00000 0.00000 0.00000 0.00000 1.89948 A3 1.78828 -0.00000 0.00000 -0.00000 -0.00000 1.78828 A4 1.78391 0.00000 0.00000 0.00000 0.00000 1.78391 A5 1.91521 -0.00000 0.00000 -0.00000 -0.00000 1.91521 A6 2.10281 -0.00000 0.00000 0.00000 0.00000 2.10281 A7 2.25650 0.00000 0.00000 0.00000 0.00000 2.25650 A8 1.95894 -0.00000 0.00000 0.00000 0.00000 1.95894 A9 2.01197 -0.00000 0.00000 -0.00000 -0.00000 2.01197 A10 2.15007 -0.00000 0.00000 -0.00000 -0.00000 2.15007 A11 2.12112 0.00000 0.00000 0.00000 0.00000 2.12112 A12 1.92524 0.00000 0.00000 0.00000 0.00000 1.92524 A13 2.21875 -0.00000 0.00000 0.00000 0.00000 2.21875 A14 2.13919 -0.00000 0.00000 -0.00000 -0.00000 2.13919 A15 1.93450 0.00000 0.00000 -0.00000 -0.00000 1.93450 A16 1.87756 -0.00000 0.00000 -0.00000 -0.00000 1.87756 A17 1.91910 0.00000 0.00000 0.00000 0.00000 1.91910 A18 1.92570 -0.00000 0.00000 0.00000 0.00000 1.92570 A19 1.88581 0.00000 0.00000 0.00000 0.00000 1.88581 A20 1.92151 -0.00000 0.00000 -0.00000 -0.00000 1.92151 A21 1.83263 0.00000 0.00000 0.00000 0.00000 1.83263 A22 1.94308 -0.00000 0.00000 0.00000 0.00000 1.94308 A23 1.95931 -0.00000 0.00000 -0.00000 -0.00000 1.95931 A24 1.91532 0.00000 0.00000 0.00000 0.00000 1.91532 A25 1.97051 0.00000 0.00000 0.00000 0.00000 1.97051 A26 1.84494 -0.00000 0.00000 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2.01020 0.00000 0.00000 -0.00000 -0.00000 2.01020 A46 1.96628 0.00000 0.00000 0.00000 0.00000 1.96628 A47 2.19193 -0.00000 0.00000 -0.00000 -0.00000 2.19193 A48 2.12377 0.00000 0.00000 0.00000 0.00000 2.12377 A49 1.94758 0.00000 0.00000 0.00000 0.00000 1.94758 A50 2.10236 -0.00000 0.00000 -0.00000 -0.00000 2.10236 A51 2.23321 0.00000 0.00000 0.00000 0.00000 2.23321 A52 1.99908 0.00000 0.00000 -0.00000 -0.00000 1.99908 A53 2.09328 -0.00000 0.00000 -0.00000 -0.00000 2.09328 A54 2.19076 0.00000 0.00000 0.00000 0.00000 2.19076 A55 2.12246 -0.00000 0.00000 0.00000 0.00000 2.12246 A56 2.08037 -0.00000 0.00000 -0.00000 -0.00000 2.08037 A57 2.08036 0.00000 0.00000 -0.00000 -0.00000 2.08036 A58 2.10554 0.00000 0.00000 0.00000 0.00000 2.10554 A59 2.10442 0.00000 0.00000 0.00000 0.00000 2.10442 A60 2.07321 -0.00000 0.00000 -0.00000 -0.00000 2.07321 A61 2.08986 -0.00000 0.00000 0.00000 0.00000 2.08986 A62 2.10170 0.00000 0.00000 0.00000 0.00000 2.10170 A63 2.09162 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 0.00408 D9 3.13865 -0.00000 0.00000 -0.00000 -0.00000 3.13865 D10 -0.01312 0.00000 0.00000 0.00000 0.00000 -0.01312 D11 3.13016 0.00000 0.00000 -0.00000 -0.00000 3.13016 D12 -0.01427 0.00000 0.00000 0.00000 0.00000 -0.01427 D13 -3.02741 0.00000 0.00000 -0.00000 -0.00000 -3.02741 D14 0.00631 0.00000 0.00000 0.00000 0.00000 0.00631 D15 -3.12838 -0.00000 0.00000 -0.00000 -0.00000 -3.12838 D16 0.01816 -0.00000 0.00000 -0.00000 -0.00000 0.01816 D17 -3.12503 -0.00000 0.00000 0.00000 0.00000 -3.12503 D18 3.01664 -0.00000 0.00000 0.00000 0.00000 3.01664 D19 -0.12655 0.00000 0.00000 0.00000 0.00000 -0.12655 D20 1.74106 -0.00000 0.00000 0.00000 0.00000 1.74106 D21 -0.36561 0.00000 0.00000 0.00000 0.00000 -0.36561 D22 -2.45820 0.00000 0.00000 0.00000 0.00000 -2.45820 D23 -1.24411 -0.00000 0.00000 -0.00000 -0.00000 -1.24411 D24 2.93240 -0.00000 0.00000 -0.00000 -0.00000 2.93240 D25 0.83981 0.00000 0.00000 -0.00000 -0.00000 0.83981 D26 0.00822 -0.00000 0.00000 -0.00000 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0.08882 -0.00000 0.00000 -0.00000 -0.00000 0.08882 D46 -3.02962 -0.00000 0.00000 -0.00000 -0.00000 -3.02963 D47 -1.97871 -0.00000 0.00000 -0.00000 -0.00000 -1.97871 D48 1.18604 -0.00000 0.00000 -0.00000 -0.00000 1.18603 D49 2.21045 -0.00000 0.00000 -0.00000 -0.00000 2.21044 D50 -0.90800 -0.00000 0.00000 -0.00000 -0.00000 -0.90800 D51 -3.07612 -0.00000 0.00000 -0.00000 -0.00000 -3.07612 D52 -0.01163 -0.00000 0.00000 -0.00000 -0.00000 -0.01163 D53 -0.02989 -0.00000 0.00000 -0.00000 -0.00000 -0.02989 D54 3.03459 0.00000 0.00000 0.00000 0.00000 3.03459 D55 0.05172 0.00000 0.00000 0.00000 0.00000 0.05172 D56 3.13505 0.00000 0.00000 0.00000 0.00000 3.13505 D57 -2.99332 0.00000 0.00000 0.00000 0.00000 -2.99332 D58 0.09000 0.00000 0.00000 0.00000 0.00000 0.09000 D59 3.13999 0.00000 0.00000 0.00000 0.00000 3.13999 D60 -0.06866 -0.00000 0.00000 -0.00000 -0.00000 -0.06866 D61 0.07263 -0.00000 0.00000 -0.00000 -0.00000 0.07263 D62 -3.13603 -0.00000 0.00000 -0.00000 -0.00000 -3.13603 D63 -3.10264 0.00000 0.00000 0.00000 0.00000 -3.10264 D64 0.10828 -0.00000 0.00000 0.00000 0.00000 0.10829 D65 0.10687 0.00000 0.00000 0.00000 0.00000 0.10687 D66 -2.96539 0.00000 0.00000 0.00000 0.00000 -2.96539 D67 -0.04617 -0.00000 0.00000 -0.00000 -0.00000 -0.04617 D68 3.02264 -0.00000 0.00000 -0.00000 -0.00000 3.02264 D69 3.03001 -0.00000 0.00000 -0.00000 -0.00000 3.03001 D70 -0.05150 -0.00000 0.00000 -0.00000 -0.00000 -0.05150 D71 0.09394 -0.00000 0.00000 0.00000 0.00000 0.09394 D72 -3.10423 0.00000 0.00000 0.00000 0.00000 -3.10423 D73 -3.07043 -0.00000 0.00000 -0.00000 -0.00000 -3.07043 D74 0.01459 -0.00000 0.00000 0.00000 0.00000 0.01459 D75 0.00762 0.00000 0.00000 -0.00000 -0.00000 0.00762 D76 3.13738 -0.00000 0.00000 0.00000 0.00000 3.13738 D77 -3.12421 0.00000 0.00000 -0.00000 -0.00000 -3.12422 D78 0.00554 -0.00000 0.00000 -0.00000 -0.00000 0.00554 D79 -3.06108 -0.00000 0.00000 -0.00002 -0.00002 -3.06110 D80 0.08036 -0.00000 0.00000 -0.00002 -0.00002 0.08034 D81 0.09295 -0.00000 0.00000 -0.00002 -0.00002 0.09292 D82 -3.04880 -0.00000 0.00000 -0.00002 -0.00002 -3.04882 D83 -3.13844 0.00000 0.00000 -0.00000 -0.00000 -3.13844 D84 0.01037 -0.00000 0.00000 -0.00000 -0.00000 0.01037 D85 0.00330 0.00000 0.00000 -0.00000 -0.00000 0.00330 D86 -3.13107 -0.00000 0.00000 -0.00000 -0.00000 -3.13107 D87 3.13867 0.00000 0.00000 0.00000 0.00000 3.13867 D88 -0.00176 -0.00000 0.00000 0.00000 0.00000 -0.00176 D89 -0.00307 0.00000 0.00000 0.00000 0.00000 -0.00307 D90 3.13969 -0.00000 0.00000 0.00000 0.00000 3.13969 D91 -0.00119 -0.00000 0.00000 0.00000 0.00000 -0.00119 D92 -3.14033 -0.00000 0.00000 -0.00000 -0.00000 -3.14033 D93 3.13331 0.00000 0.00000 0.00000 0.00000 3.13331 D94 -0.00583 0.00000 0.00000 0.00000 0.00000 -0.00582 D95 -0.00119 0.00000 0.00000 0.00000 0.00000 -0.00119 D96 3.14154 0.00000 0.00000 -0.00000 -0.00000 3.14154 D97 3.13796 0.00000 0.00000 0.00000 0.00000 3.13796 D98 -0.00250 0.00000 0.00000 0.00000 0.00000 -0.00250 D99 0.00142 0.00000 0.00000 -0.00000 -0.00000 0.00142 D100 -3.14100 0.00000 0.00000 -0.00000 -0.00000 -3.14100 D101 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D102 -0.00054 0.00000 0.00000 0.00000 0.00000 -0.00054 D103 0.00073 -0.00000 0.00000 -0.00000 -0.00000 0.00073 D104 3.14114 -0.00000 0.00000 -0.00000 -0.00000 3.14114 D105 -3.14003 -0.00000 0.00000 -0.00000 -0.00000 -3.14003 D106 0.00038 0.00000 0.00000 -0.00000 -0.00000 0.00038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000093 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-1.789319D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230432 5.330084 7.763599 2 9 0 -0.203586 7.355415 1.467826 3 9 0 3.054927 10.102381 4.835538 4 8 0 2.795755 5.892481 5.092403 5 1 0 1.848596 5.713657 5.056493 6 7 0 4.825377 6.250019 1.486280 7 7 0 4.794774 8.246453 2.542999 8 7 0 4.713264 7.233249 3.433527 9 7 0 1.924310 7.702738 8.770838 10 7 0 -0.168180 9.200039 15.905338 11 6 0 4.864252 7.603946 1.395704 12 6 0 4.719675 6.055160 2.783234 13 6 0 4.478089 7.503276 4.826036 14 6 0 2.992697 7.285281 5.184378 15 6 0 2.086294 8.055936 4.170267 16 6 0 1.291247 7.347086 3.270555 17 6 0 0.557308 8.048022 2.330708 18 6 0 0.529588 9.442632 2.312426 19 6 0 1.357704 10.111248 3.179562 20 6 0 2.140993 9.441469 4.067298 21 6 0 2.641617 7.810411 6.510102 22 6 0 2.259324 7.094469 7.629693 23 6 0 1.765556 5.490817 9.380488 24 6 0 1.654983 6.829081 9.751420 25 6 0 1.266453 7.316553 11.080808 26 6 0 1.070425 6.442315 12.152834 27 6 0 0.701201 6.922704 13.394977 28 6 0 0.523250 8.296113 13.582257 29 6 0 0.719746 9.179051 12.516717 30 6 0 1.088541 8.688661 11.278703 31 6 0 0.141662 8.795880 14.864531 32 1 0 4.952232 8.129962 0.460005 33 1 0 4.647795 5.111002 3.294406 34 1 0 1.281015 6.268614 3.235142 35 1 0 -0.185338 9.941248 1.667090 36 1 0 2.660965 8.883477 6.635186 37 1 0 1.585639 4.618593 9.986066 38 1 0 1.211346 5.378260 12.027245 39 1 0 0.551742 6.243772 14.221548 40 1 0 0.581689 10.239939 12.665852 41 1 0 1.242912 9.360581 10.447641 42 1 0 4.763424 8.531828 5.012631 43 1 0 5.075307 6.832104 5.440652 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.047210 0.000000 3 F 5.659342 5.431870 0.000000 4 O 2.787682 4.926843 4.225684 0.000000 5 H 2.760679 4.448073 4.556858 0.964561 0.000000 6 N 6.854543 5.149050 5.403028 4.153471 4.679245 7 N 6.506591 5.189755 3.424510 4.004587 4.627383 8 N 5.341911 5.296633 3.598282 2.868165 3.626225 9 N 2.595714 7.614628 4.745858 4.191340 4.214088 10 N 9.328334 14.554918 11.564736 11.689501 11.572367 11 C 7.256551 5.074441 4.620421 4.568738 5.105757 12 C 5.614811 5.259227 4.833563 3.010015 3.677965 13 C 4.289988 5.763465 2.963246 2.344325 3.189057 14 C 3.325090 4.902439 2.839298 1.409658 1.948160 15 C 4.512547 3.610743 2.359825 2.456462 2.515585 16 C 5.013762 2.341886 3.626484 2.774625 2.483606 17 C 6.301018 1.342844 4.090558 4.157398 3.813998 18 C 7.037130 2.367988 3.630247 5.046519 4.814035 19 C 6.680911 3.600317 2.371265 4.850251 4.806521 20 C 5.529388 4.075037 1.364651 3.751649 3.867892 21 C 2.809333 5.807473 2.868469 2.389997 2.671749 22 C 1.769695 6.640981 4.181845 2.858387 2.949017 23 C 1.690052 8.364477 6.601937 4.428354 4.330530 24 C 2.555302 8.505835 6.069615 4.887230 4.829492 25 C 3.984870 9.724810 7.068442 6.342534 6.261033 26 C 4.674191 10.799363 8.418857 7.288948 7.175970 27 C 6.048752 11.969244 9.429442 8.624457 8.503448 28 C 6.750451 12.172618 9.283162 9.111496 9.006346 29 C 6.299909 11.236377 8.081221 8.380441 8.302903 30 C 4.993988 9.985011 6.883288 7.000251 6.938604 31 C 8.173001 13.478347 10.524959 10.534155 10.421676 32 H 8.281908 5.310187 5.160958 5.578156 6.049694 33 H 5.085796 5.648866 5.461335 2.696953 3.362092 34 H 4.721139 2.551192 4.517277 2.425970 1.986818 35 H 8.016620 2.593563 4.534792 6.083765 5.787699 36 H 3.753036 6.102642 2.208996 3.368145 3.633177 37 H 2.421020 9.124250 7.665421 5.199530 5.056580 38 H 4.384010 10.835705 8.799816 7.132098 7.007850 39 H 6.734830 12.824340 10.452367 9.407459 9.271520 40 H 7.131418 11.590208 8.212774 9.008863 8.943971 41 H 4.942083 9.313974 5.943851 6.566400 6.536924 42 H 4.922910 6.214562 2.327436 3.293059 4.054656 43 H 3.968055 6.627512 3.891376 2.490086 3.436593 6 7 8 9 10 6 N 0.000000 7 N 2.259058 0.000000 8 N 2.184281 1.351394 0.000000 9 N 7.974420 6.879038 6.040329 0.000000 10 N 15.541798 14.286089 13.536722 7.584294 0.000000 11 C 1.357510 1.316787 2.076760 7.940127 15.440284 12 C 1.315764 2.205701 1.345665 6.810285 14.351690 13 C 3.584025 2.421747 1.437812 4.703513 12.133332 14 C 4.255163 3.338894 2.455308 3.765424 11.340037 15 C 4.238833 3.165464 2.849662 4.616952 12.004313 16 C 4.108195 3.689566 3.427786 5.548006 12.853059 17 C 4.707684 4.247419 4.376304 6.592661 13.642729 18 C 5.415635 4.435744 4.862241 6.832537 13.612971 19 C 5.459034 3.961833 4.427997 6.114272 12.849280 20 C 4.904378 3.285438 3.448837 5.019305 12.063572 21 C 5.695825 4.534768 3.753685 2.374247 9.904367 22 C 6.711129 5.799141 4.863013 1.335828 8.877640 23 C 8.500437 7.970003 6.862318 2.299885 7.750570 24 C 8.871260 7.989278 7.030804 1.340654 6.842227 25 C 10.288751 9.284823 8.388584 2.432668 5.374178 26 C 11.309820 10.463012 9.482730 3.708865 4.818763 27 C 12.620555 11.673691 10.743536 4.846350 3.499142 28 C 13.000287 11.836959 11.030984 5.046268 2.586864 29 C 12.128725 10.814372 10.111314 4.202628 3.503085 30 C 10.761156 9.499696 8.763768 2.821337 4.821474 31 C 14.401257 13.182316 12.410045 6.442506 1.158718 32 H 2.145581 2.092183 3.114969 8.855551 16.307115 33 H 2.144345 3.227579 2.127810 6.642723 14.104944 34 H 3.952388 4.091138 3.570744 5.754517 13.085384 35 H 6.226165 5.333017 5.869400 7.741110 14.257538 36 H 6.175031 4.658855 4.145576 2.549082 9.697423 37 H 9.241419 8.880268 7.717139 3.332180 7.687867 38 H 11.177349 10.536528 9.463425 4.063952 5.616822 39 H 13.433207 12.585808 11.605116 5.807130 3.477492 40 H 12.605998 11.144336 10.552057 4.838507 3.483959 41 H 10.139805 8.737297 8.109665 2.454468 5.639452 42 H 4.200672 2.486263 2.045090 4.782476 11.975738 43 H 4.004790 3.236583 2.078591 4.666576 11.941982 11 12 13 14 15 11 C 0.000000 12 C 2.084437 0.000000 13 C 3.453467 2.515639 0.000000 14 C 4.237725 3.203302 1.543476 0.000000 15 C 3.952157 3.586316 2.540896 1.563297 0.000000 16 C 4.043193 3.696034 3.549631 2.561537 1.394291 17 C 4.429583 4.636980 4.679310 3.828358 2.392036 18 C 4.796922 5.408647 5.066557 4.355362 2.792459 19 C 4.665254 5.283159 4.387391 3.831263 2.395130 20 C 4.234388 4.445842 3.129584 2.573405 1.390431 21 C 5.580305 4.613976 2.510586 1.468524 2.417332 22 C 6.775532 5.533684 3.598685 2.560042 3.594717 23 C 8.821791 7.250453 5.670173 4.725814 5.816280 24 C 8.984309 7.651595 5.716981 4.780739 5.730660 25 C 10.335762 9.075548 7.033608 6.144004 6.998171 26 C 11.465528 10.062619 8.149833 7.277712 8.207139 27 C 12.719183 11.380239 9.382360 8.532078 9.396700 28 C 12.955133 11.800455 9.640578 8.811602 9.543917 29 C 11.972252 10.977195 8.722381 7.906698 8.531827 30 C 10.635143 9.606948 7.384516 6.537284 7.205950 31 C 14.322460 13.207099 11.011212 10.203709 10.894787 32 H 1.077018 3.123504 4.436190 5.183914 4.688830 33 H 3.141129 1.076057 2.845640 3.322474 4.000132 34 H 4.243375 3.474791 3.778441 2.786214 2.171969 35 H 5.570906 6.356620 6.137606 5.433727 3.870479 36 H 5.826134 5.203383 2.912030 2.183831 2.662874 37 H 9.667262 7.985405 6.581304 5.669854 6.774179 38 H 11.459802 9.910515 8.188084 7.323577 8.346711 39 H 13.599635 12.175478 10.260516 9.418781 10.327974 40 H 12.341192 11.502236 9.172457 8.397346 8.899925 41 H 9.906433 9.041947 6.746732 5.922039 6.466747 42 H 3.735410 3.332568 1.083584 2.172291 2.846591 43 H 4.123334 2.791412 1.088527 2.146697 3.470712 16 17 18 19 20 16 C 0.000000 17 C 1.383217 0.000000 18 C 2.426819 1.395005 0.000000 19 C 2.766458 2.370251 1.372861 0.000000 20 C 2.396520 2.732306 2.382478 1.360228 0.000000 21 C 3.540174 4.676338 4.974464 4.246737 2.979642 22 C 4.472480 5.646713 6.064584 5.451380 4.267678 23 C 6.403279 7.595956 8.191578 7.743785 6.631636 24 C 6.511700 7.599846 7.964658 7.351891 6.274553 25 C 7.810352 8.809209 9.052496 8.381427 7.380339 26 C 8.930971 9.965728 10.301846 9.698619 8.690048 27 C 10.150476 11.122278 11.366724 10.721590 9.768458 28 C 10.383721 11.254335 11.328002 10.592785 9.719227 29 C 9.443210 10.249897 10.209465 9.405235 8.572135 30 C 8.122275 8.986614 9.015265 8.227532 7.326577 31 C 11.740563 12.562991 12.574740 11.821482 10.999743 32 H 4.681335 4.777197 4.971353 4.923628 4.757697 33 H 4.033243 5.127074 6.056974 5.986681 5.063039 34 H 1.079101 2.123215 3.389754 3.843801 3.391025 35 H 3.388375 2.139210 1.084526 2.167361 3.379733 36 H 3.944283 4.863321 4.851976 3.891946 2.678764 37 H 7.254615 8.451210 9.125313 8.749269 7.655088 38 H 8.975649 10.078602 10.552801 10.035143 8.985248 39 H 11.031247 12.026945 12.331276 11.727421 10.763818 40 H 9.856149 10.565050 10.384211 9.518847 8.775199 41 H 7.454331 8.250906 8.166840 7.307643 6.443746 42 H 4.061336 5.011805 5.103532 4.177754 2.932276 43 H 4.392452 5.618053 6.104442 5.448475 4.159938 21 22 23 24 25 21 C 0.000000 22 C 1.382826 0.000000 23 C 3.793036 2.425034 0.000000 24 C 3.527406 2.222022 1.393115 0.000000 25 C 4.798575 3.597958 2.544308 1.468283 0.000000 26 C 6.015044 4.722032 3.012384 2.501617 1.397126 27 C 7.207963 5.974591 4.393094 3.767489 2.414540 28 C 7.398565 6.315926 5.202679 4.255387 2.787317 29 C 6.453385 5.531617 4.953051 3.747518 2.414461 30 C 5.091456 4.150597 3.779918 2.472142 1.397675 31 C 8.775956 7.728012 6.605694 5.683515 4.215462 32 H 6.484191 7.728418 9.833362 9.944573 11.271560 33 H 4.653199 5.332321 6.744773 7.321322 8.770746 34 H 3.867007 4.577249 6.213294 6.551019 7.915356 35 H 5.998909 7.045081 9.116405 8.856001 9.880020 36 H 1.080505 2.085884 4.455175 3.865677 4.915635 37 H 4.835816 3.483720 1.076972 2.223989 2.929049 38 H 6.196766 4.835503 2.706500 2.735156 2.157721 39 H 8.141765 6.862366 5.047390 4.641312 3.394985 40 H 6.931029 6.170197 5.894855 4.613006 3.395210 41 H 4.456861 3.756219 4.048091 2.657633 2.139977 42 H 2.695353 3.896862 6.108448 5.917590 7.108338 43 H 2.832606 3.576381 5.317501 5.502849 6.823007 26 27 28 29 30 26 C 0.000000 27 C 1.382035 0.000000 28 C 2.404001 1.397495 0.000000 29 C 2.783004 2.421319 1.397700 0.000000 30 C 2.410499 2.783389 2.404165 1.381727 0.000000 31 C 3.708797 2.445703 1.428147 2.448108 3.710288 32 H 12.435386 13.669025 13.850523 12.821031 11.501499 33 H 9.645813 10.994517 11.532419 10.818022 9.445471 34 H 8.921869 10.197365 10.571081 9.743372 8.401937 35 H 11.125210 12.142524 12.049057 10.913960 9.776239 36 H 6.239674 7.306167 7.292230 6.200654 4.906396 37 H 2.878591 4.208542 5.252181 5.286940 4.299241 38 H 1.080668 2.125146 3.377189 3.863581 3.396197 39 H 2.141969 1.080049 2.149792 3.398608 3.863415 40 H 3.863159 3.398522 2.149807 1.080178 2.141855 41 H 3.384333 3.863093 3.387746 2.141899 1.079801 42 H 8.305829 9.452759 9.564158 8.548774 7.265880 43 H 7.825880 9.078122 9.441943 8.634221 7.309169 31 32 33 34 35 31 C 0.000000 32 H 15.201165 0.000000 33 H 12.951886 4.152184 0.000000 34 H 11.955245 4.964256 3.560728 0.000000 35 H 13.251085 5.579645 7.024145 4.254082 0.000000 36 H 8.606781 6.629521 5.416629 4.505782 5.822568 37 H 6.582873 10.696238 7.375472 6.956317 10.033563 38 H 4.568866 12.464636 9.388455 8.837345 11.406332 39 H 2.663615 14.570590 11.724472 11.010612 13.108357 40 H 2.667043 13.135310 11.430801 10.256645 11.029520 41 H 4.586999 10.725034 8.990045 7.847410 8.914883 42 H 10.885326 4.574227 3.829846 4.517608 6.137537 43 H 10.816967 5.148439 2.784121 4.424754 7.181987 36 37 38 39 40 36 H 0.000000 37 H 5.529373 0.000000 38 H 6.592590 2.209887 0.000000 39 H 8.304803 4.652897 2.449317 0.000000 40 H 6.521680 6.307828 4.943704 4.288407 0.000000 41 H 4.095524 4.776710 4.284276 4.943136 2.476075 42 H 2.678931 7.081439 8.471544 10.381600 8.886863 43 H 3.385866 6.143143 7.773485 9.895095 9.165667 41 42 43 41 H 0.000000 42 H 6.528412 0.000000 43 H 6.793407 1.780319 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3366375 0.0584630 0.0557307 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.4823075502 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.4470615719 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-47478.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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3061. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 3306 2645. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1128. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3152 1081. Error on total polarization charges = 0.00602 SCF Done: E(RPW6B95D3) = -1756.79213802 A.U. after 5 cycles NFock= 5 Conv=0.26D-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 -0.000000556 -0.000000067 -0.000000174 2 9 -0.000001004 0.000001113 0.000000366 3 9 0.000000369 -0.000000190 -0.000000039 4 8 -0.000000851 -0.000000090 -0.000000245 5 1 -0.000000887 0.000000244 -0.000000087 6 7 -0.000001281 -0.000000485 -0.000000496 7 7 -0.000000524 -0.000000504 -0.000000408 8 7 -0.000000657 -0.000000585 -0.000000447 9 7 0.000000355 -0.000000060 0.000000070 10 7 0.000002020 0.000000138 0.000000528 11 6 -0.000000965 -0.000000489 -0.000000451 12 6 -0.000001245 -0.000000558 -0.000000563 13 6 -0.000000352 -0.000000577 -0.000000392 14 6 -0.000000416 -0.000000195 -0.000000127 15 6 -0.000000327 0.000000328 -0.000000003 16 6 -0.000000684 0.000000497 0.000000159 17 6 -0.000000644 0.000000778 0.000000295 18 6 -0.000000180 0.000000868 0.000000382 19 6 0.000000238 0.000000462 0.000000390 20 6 0.000000169 0.000000247 0.000000164 21 6 0.000000007 -0.000000108 -0.000000030 22 6 -0.000000026 -0.000000068 -0.000000138 23 6 -0.000000272 -0.000000037 -0.000000045 24 6 0.000000225 -0.000000030 0.000000058 25 6 0.000000620 0.000000004 0.000000131 26 6 0.000000516 0.000000008 0.000000118 27 6 0.000000886 0.000000051 0.000000207 28 6 0.000001344 0.000000086 0.000000332 29 6 0.000001435 0.000000048 0.000000364 30 6 0.000001070 0.000000045 0.000000284 31 6 0.000001743 0.000000070 0.000000334 32 1 -0.000000908 -0.000000445 -0.000000428 33 1 -0.000001396 -0.000000536 -0.000000590 34 1 -0.000001033 0.000000524 0.000000054 35 1 -0.000000146 0.000001114 0.000000535 36 1 0.000000372 -0.000000153 0.000000003 37 1 -0.000000429 -0.000000033 -0.000000094 38 1 0.000000172 -0.000000050 0.000000012 39 1 0.000000814 0.000000020 0.000000178 40 1 0.000001803 0.000000097 0.000000442 41 1 0.000001147 0.000000051 0.000000273 42 1 -0.000000025 -0.000000710 -0.000000376 43 1 -0.000000494 -0.000000825 -0.000000546 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002020 RMS 0.000000593 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 0.000000022 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= -9.09D-13 DEPred=-1.79D-12 R= 5.08D-01 Trust test= 5.08D-01 RLast= 4.71D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 0 0 0 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 0 Eigenvalues --- 0.00118 0.00374 0.00562 0.00670 0.01092 Eigenvalues --- 0.01192 0.01448 0.01524 0.01620 0.01842 Eigenvalues --- 0.01854 0.01887 0.01987 0.02093 0.02122 Eigenvalues --- 0.02124 0.02156 0.02182 0.02189 0.02216 Eigenvalues --- 0.02229 0.02235 0.02254 0.02260 0.02309 Eigenvalues --- 0.02316 0.02379 0.02430 0.02508 0.02523 Eigenvalues --- 0.02589 0.03442 0.04340 0.05220 0.05444 Eigenvalues --- 0.05612 0.06220 0.06337 0.07063 0.07480 Eigenvalues --- 0.08066 0.08121 0.09301 0.12795 0.13340 Eigenvalues --- 0.15384 0.15740 0.15838 0.15917 0.15987 Eigenvalues --- 0.16002 0.16007 0.16011 0.16043 0.16127 Eigenvalues --- 0.16250 0.16658 0.19948 0.21680 0.22053 Eigenvalues --- 0.22840 0.23067 0.23343 0.23425 0.23656 Eigenvalues --- 0.23944 0.24360 0.24790 0.24909 0.24939 Eigenvalues --- 0.25208 0.25849 0.25875 0.26305 0.26692 Eigenvalues --- 0.27597 0.31336 0.33003 0.34352 0.34673 Eigenvalues --- 0.34937 0.35396 0.35500 0.35800 0.35862 Eigenvalues --- 0.35884 0.35951 0.35999 0.36098 0.36286 Eigenvalues --- 0.36454 0.36566 0.37041 0.38380 0.39857 Eigenvalues --- 0.40607 0.41202 0.41747 0.42306 0.43012 Eigenvalues --- 0.43751 0.44637 0.45067 0.46122 0.46270 Eigenvalues --- 0.46810 0.47257 0.47452 0.47828 0.49460 Eigenvalues --- 0.49959 0.51695 0.52344 0.52817 0.53536 Eigenvalues --- 0.53623 0.54434 0.54755 0.56347 0.57064 Eigenvalues --- 0.60987 0.67491 1.28703 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 130 129 128 127 126 125 124 123 122 121 RFO step: Lambda=-8.45559538D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.17850229D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002900 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34424 -0.00000 0.00000 0.00000 0.00000 3.34424 R2 3.19374 0.00000 0.00000 0.00000 0.00000 3.19374 R3 2.53761 0.00000 0.00000 0.00000 0.00000 2.53761 R4 2.57882 -0.00000 0.00000 -0.00000 -0.00000 2.57882 R5 1.82276 -0.00000 0.00000 -0.00000 -0.00000 1.82276 R6 2.66387 -0.00000 0.00000 -0.00000 -0.00000 2.66387 R7 2.56532 0.00000 0.00000 0.00000 0.00000 2.56532 R8 2.48643 -0.00000 0.00000 -0.00000 -0.00000 2.48643 R9 2.55376 0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48837 -0.00000 0.00000 -0.00000 -0.00000 2.48837 R11 2.54294 0.00000 0.00000 0.00000 0.00000 2.54294 R12 2.71707 -0.00000 0.00000 -0.00000 -0.00000 2.71707 R13 2.52435 0.00000 0.00000 0.00000 0.00000 2.52435 R14 2.53347 0.00000 0.00000 -0.00000 -0.00000 2.53347 R15 2.18966 0.00000 0.00000 0.00000 0.00000 2.18966 R16 2.03527 -0.00000 0.00000 -0.00000 -0.00000 2.03527 R17 2.03345 -0.00000 0.00000 -0.00000 -0.00000 2.03345 R18 2.91675 0.00000 0.00000 0.00000 0.00000 2.91675 R19 2.04768 -0.00000 0.00000 -0.00000 -0.00000 2.04768 R20 2.05702 -0.00000 0.00000 -0.00000 -0.00000 2.05702 R21 2.95420 0.00000 0.00000 0.00000 0.00000 2.95420 R22 2.77511 0.00000 0.00000 0.00000 0.00000 2.77511 R23 2.63483 0.00000 0.00000 -0.00000 -0.00000 2.63483 R24 2.62753 -0.00000 0.00000 -0.00000 -0.00000 2.62753 R25 2.61390 0.00000 0.00000 0.00000 0.00000 2.61390 R26 2.03921 0.00000 0.00000 0.00000 0.00000 2.03921 R27 2.63618 0.00000 0.00000 0.00000 0.00000 2.63618 R28 2.59433 0.00000 0.00000 0.00000 0.00000 2.59433 R29 2.04946 0.00000 0.00000 0.00000 0.00000 2.04946 R30 2.57046 -0.00000 0.00000 -0.00000 -0.00000 2.57046 R31 2.61316 -0.00000 0.00000 -0.00000 -0.00000 2.61316 R32 2.04186 -0.00000 0.00000 -0.00000 -0.00000 2.04186 R33 2.63261 -0.00000 0.00000 -0.00000 -0.00000 2.63261 R34 2.03518 0.00000 0.00000 0.00000 0.00000 2.03518 R35 2.77465 -0.00000 0.00000 -0.00000 -0.00000 2.77465 R36 2.64018 -0.00000 0.00000 -0.00000 -0.00000 2.64018 R37 2.64122 -0.00000 0.00000 -0.00000 -0.00000 2.64122 R38 2.61167 -0.00000 0.00000 -0.00000 -0.00000 2.61167 R39 2.04217 0.00000 0.00000 0.00000 0.00000 2.04217 R40 2.64088 -0.00000 0.00000 -0.00000 -0.00000 2.64088 R41 2.04100 -0.00000 0.00000 -0.00000 -0.00000 2.04100 R42 2.64127 -0.00000 0.00000 -0.00000 -0.00000 2.64127 R43 2.69881 -0.00000 0.00000 -0.00000 -0.00000 2.69881 R44 2.61109 -0.00000 0.00000 -0.00000 -0.00000 2.61109 R45 2.04124 -0.00000 0.00000 -0.00000 -0.00000 2.04124 R46 2.04053 -0.00000 0.00000 0.00000 0.00000 2.04053 A1 1.55286 0.00000 0.00000 0.00000 0.00000 1.55286 A2 1.89948 -0.00000 0.00000 -0.00000 -0.00000 1.89948 A3 1.78828 0.00000 0.00000 0.00000 0.00000 1.78828 A4 1.78391 -0.00000 0.00000 -0.00000 -0.00000 1.78391 A5 1.91521 0.00000 0.00000 0.00000 0.00000 1.91521 A6 2.10281 0.00000 0.00000 -0.00000 -0.00000 2.10281 A7 2.25650 -0.00000 0.00000 -0.00000 -0.00000 2.25650 A8 1.95894 0.00000 0.00000 -0.00000 -0.00000 1.95894 A9 2.01197 0.00000 0.00000 0.00000 0.00000 2.01197 A10 2.15007 -0.00000 0.00000 0.00000 0.00000 2.15007 A11 2.12112 -0.00000 0.00000 -0.00000 -0.00000 2.12112 A12 1.92524 -0.00000 0.00000 -0.00000 -0.00000 1.92524 A13 2.21875 0.00000 0.00000 -0.00000 -0.00000 2.21875 A14 2.13919 0.00000 0.00000 0.00000 0.00000 2.13919 A15 1.93450 -0.00000 0.00000 0.00000 0.00000 1.93450 A16 1.87756 0.00000 0.00000 0.00000 0.00000 1.87756 A17 1.91910 -0.00000 0.00000 -0.00000 -0.00000 1.91910 A18 1.92570 0.00000 0.00000 -0.00000 -0.00000 1.92570 A19 1.88581 -0.00000 0.00000 -0.00000 -0.00000 1.88581 A20 1.92151 0.00000 0.00000 0.00000 0.00000 1.92151 A21 1.83263 -0.00000 0.00000 -0.00000 -0.00000 1.83263 A22 1.94308 0.00000 0.00000 -0.00000 -0.00000 1.94308 A23 1.95931 0.00000 0.00000 0.00000 0.00000 1.95931 A24 1.91532 -0.00000 0.00000 -0.00000 -0.00000 1.91532 A25 1.97051 -0.00000 0.00000 -0.00000 -0.00000 1.97051 A26 1.84494 0.00000 0.00000 0.00000 0.00000 1.84494 A27 2.09276 -0.00000 0.00000 -0.00000 -0.00000 2.09276 A28 2.11351 -0.00000 0.00000 0.00000 0.00000 2.11351 A29 2.07288 0.00000 0.00000 0.00000 0.00000 2.07288 A30 2.07531 -0.00000 0.00000 0.00000 0.00000 2.07531 A31 2.13493 0.00000 0.00000 -0.00000 -0.00000 2.13493 A32 2.07045 0.00000 0.00000 0.00000 0.00000 2.07045 A33 2.06678 0.00000 0.00000 0.00000 0.00000 2.06678 A34 2.08972 0.00000 0.00000 0.00000 0.00000 2.08972 A35 2.12474 -0.00000 0.00000 -0.00000 -0.00000 2.12474 A36 2.05626 -0.00000 0.00000 -0.00000 -0.00000 2.05626 A37 2.07205 0.00000 0.00000 0.00000 0.00000 2.07205 A38 2.15264 0.00000 0.00000 0.00000 0.00000 2.15264 A39 2.11738 0.00000 0.00000 0.00000 0.00000 2.11738 A40 2.05698 0.00000 0.00000 0.00000 0.00000 2.05698 A41 2.11133 -0.00000 0.00000 0.00000 0.00000 2.11133 A42 2.11337 -0.00000 0.00000 -0.00000 -0.00000 2.11337 A43 2.22921 0.00000 0.00000 0.00000 0.00000 2.22921 A44 2.04357 -0.00000 0.00000 0.00000 0.00000 2.04357 A45 2.01020 -0.00000 0.00000 -0.00000 -0.00000 2.01020 A46 1.96628 -0.00000 0.00000 -0.00000 -0.00000 1.96628 A47 2.19193 0.00000 0.00000 0.00000 0.00000 2.19193 A48 2.12377 0.00000 0.00000 -0.00000 -0.00000 2.12377 A49 1.94758 -0.00000 0.00000 -0.00000 -0.00000 1.94758 A50 2.10236 0.00000 0.00000 0.00000 0.00000 2.10236 A51 2.23321 -0.00000 0.00000 -0.00000 -0.00000 2.23321 A52 1.99908 -0.00000 0.00000 0.00000 0.00000 1.99908 A53 2.09328 0.00000 0.00000 0.00000 0.00000 2.09328 A54 2.19076 -0.00000 0.00000 -0.00000 -0.00000 2.19076 A55 2.12246 -0.00000 0.00000 -0.00000 -0.00000 2.12246 A56 2.08037 0.00000 0.00000 0.00000 0.00000 2.08037 A57 2.08036 -0.00000 0.00000 0.00000 0.00000 2.08036 A58 2.10554 -0.00000 0.00000 -0.00000 -0.00000 2.10554 A59 2.10442 0.00000 0.00000 -0.00000 -0.00000 2.10442 A60 2.07321 0.00000 0.00000 0.00000 0.00000 2.07321 A61 2.08986 -0.00000 0.00000 -0.00000 -0.00000 2.08986 A62 2.10170 0.00000 0.00000 0.00000 0.00000 2.10170 A63 2.09162 0.00000 0.00000 -0.00000 -0.00000 2.09162 A64 2.09527 0.00000 0.00000 0.00000 0.00000 2.09527 A65 2.09238 -0.00000 0.00000 -0.00000 -0.00000 2.09238 A66 2.09554 -0.00000 0.00000 -0.00000 -0.00000 2.09554 A67 2.09022 0.00000 0.00000 -0.00000 -0.00000 2.09022 A68 2.09117 -0.00000 0.00000 -0.00000 -0.00000 2.09117 A69 2.10179 -0.00000 0.00000 0.00000 0.00000 2.10179 A70 2.10512 -0.00000 0.00000 -0.00000 -0.00000 2.10512 A71 2.07568 0.00000 0.00000 0.00000 0.00000 2.07568 A72 2.10239 0.00000 0.00000 0.00000 0.00000 2.10239 A73 3.14039 -0.00000 0.00000 -0.00000 -0.00000 3.14039 A74 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D1 -0.00331 -0.00000 0.00000 -0.00000 -0.00000 -0.00331 D2 3.08612 -0.00000 0.00000 -0.00000 -0.00000 3.08612 D3 -0.00231 0.00000 0.00000 -0.00000 -0.00000 -0.00231 D4 3.13036 0.00000 0.00000 -0.00000 -0.00000 3.13036 D5 -2.86311 0.00000 0.00000 0.00000 0.00000 -2.86311 D6 -0.79163 -0.00000 0.00000 0.00000 0.00000 -0.79163 D7 1.27285 0.00000 0.00000 0.00000 0.00000 1.27286 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0.00000 0.00000 0.00000 0.00822 D27 -3.08352 0.00000 0.00000 0.00000 0.00000 -3.08352 D28 -0.01022 -0.00000 0.00000 -0.00000 -0.00000 -0.01022 D29 -3.14069 -0.00000 0.00000 0.00000 0.00000 -3.14069 D30 1.21083 -0.00000 0.00000 -0.00000 -0.00000 1.21083 D31 -0.87924 -0.00000 0.00000 -0.00000 -0.00000 -0.87924 D32 -2.93236 -0.00000 0.00000 -0.00000 -0.00000 -2.93236 D33 -2.99446 -0.00000 0.00000 -0.00000 -0.00000 -2.99446 D34 1.19865 -0.00000 0.00000 -0.00000 -0.00000 1.19865 D35 -0.85447 0.00000 0.00000 -0.00000 -0.00000 -0.85447 D36 -0.89297 -0.00000 0.00000 -0.00000 -0.00000 -0.89297 D37 -2.98304 0.00000 0.00000 -0.00000 -0.00000 -2.98304 D38 1.24702 0.00000 0.00000 -0.00000 -0.00000 1.24702 D39 -0.07081 0.00000 0.00000 -0.00000 -0.00000 -0.07081 D40 -3.11477 0.00000 0.00000 -0.00000 -0.00000 -3.11477 D41 1.95042 -0.00000 0.00000 -0.00000 -0.00000 1.95042 D42 -1.09354 0.00000 0.00000 -0.00000 -0.00000 -1.09354 D43 -2.20288 -0.00000 0.00000 -0.00000 -0.00000 -2.20289 D44 1.03634 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0.00000 -3.13603 D63 -3.10264 -0.00000 0.00000 -0.00000 -0.00000 -3.10264 D64 0.10829 0.00000 0.00000 -0.00000 -0.00000 0.10828 D65 0.10687 -0.00000 0.00000 -0.00000 -0.00000 0.10687 D66 -2.96539 -0.00000 0.00000 -0.00000 -0.00000 -2.96539 D67 -0.04617 0.00000 0.00000 0.00000 0.00000 -0.04617 D68 3.02264 0.00000 0.00000 0.00000 0.00000 3.02264 D69 3.03001 0.00000 0.00000 0.00000 0.00000 3.03001 D70 -0.05150 -0.00000 0.00000 0.00000 0.00000 -0.05150 D71 0.09394 0.00000 0.00000 -0.00000 -0.00000 0.09394 D72 -3.10423 -0.00000 0.00000 -0.00000 -0.00000 -3.10423 D73 -3.07043 0.00000 0.00000 0.00000 0.00000 -3.07043 D74 0.01459 0.00000 0.00000 -0.00000 -0.00000 0.01459 D75 0.00762 -0.00000 0.00000 0.00000 0.00000 0.00763 D76 3.13738 0.00000 0.00000 -0.00000 -0.00000 3.13738 D77 -3.12422 -0.00000 0.00000 0.00001 0.00001 -3.12421 D78 0.00554 0.00000 0.00000 0.00000 0.00000 0.00554 D79 -3.06110 0.00000 0.00000 0.00005 0.00005 -3.06105 D80 0.08034 0.00000 0.00000 0.00004 0.00004 0.08039 D81 0.09292 0.00000 0.00000 0.00005 0.00005 0.09297 D82 -3.04882 0.00000 0.00000 0.00005 0.00005 -3.04877 D83 -3.13844 -0.00000 0.00000 0.00000 0.00000 -3.13844 D84 0.01037 0.00000 0.00000 0.00000 0.00000 0.01037 D85 0.00330 -0.00000 0.00000 0.00000 0.00000 0.00330 D86 -3.13107 0.00000 0.00000 0.00001 0.00001 -3.13107 D87 3.13867 -0.00000 0.00000 -0.00000 -0.00000 3.13867 D88 -0.00176 0.00000 0.00000 -0.00000 -0.00000 -0.00176 D89 -0.00307 -0.00000 0.00000 -0.00000 -0.00000 -0.00307 D90 3.13969 0.00000 0.00000 -0.00000 -0.00000 3.13969 D91 -0.00119 0.00000 0.00000 -0.00000 -0.00000 -0.00119 D92 -3.14033 0.00000 0.00000 0.00000 0.00000 -3.14033 D93 3.13331 -0.00000 0.00000 -0.00000 -0.00000 3.13331 D94 -0.00582 -0.00000 0.00000 -0.00000 -0.00000 -0.00583 D95 -0.00119 -0.00000 0.00000 -0.00000 -0.00000 -0.00119 D96 3.14154 -0.00000 0.00000 0.00000 0.00000 3.14154 D97 3.13796 -0.00000 0.00000 -0.00000 -0.00000 3.13796 D98 -0.00250 -0.00000 0.00000 -0.00000 -0.00000 -0.00250 D99 0.00142 -0.00000 0.00000 0.00000 0.00000 0.00142 D100 -3.14100 -0.00000 0.00000 0.00000 0.00000 -3.14100 D101 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D102 -0.00054 -0.00000 0.00000 -0.00000 -0.00000 -0.00054 D103 0.00073 0.00000 0.00000 0.00000 0.00000 0.00073 D104 3.14114 -0.00000 0.00000 0.00000 0.00000 3.14114 D105 -3.14003 0.00000 0.00000 0.00000 0.00000 -3.14003 D106 0.00038 -0.00000 0.00000 0.00000 0.00000 0.00038 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=-6.347408D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230417 5.330083 7.763596 2 9 0 -0.203578 7.355438 1.467814 3 9 0 3.054937 10.102380 4.835542 4 8 0 2.795740 5.892482 5.092400 5 1 0 1.848579 5.713663 5.056487 6 7 0 4.825374 6.250008 1.486283 7 7 0 4.794780 8.246442 2.543004 8 7 0 4.713262 7.233238 3.433531 9 7 0 1.924306 7.702738 8.770838 10 7 0 -0.168174 9.200035 15.905343 11 6 0 4.864257 7.603934 1.395709 12 6 0 4.719667 6.055149 2.783238 13 6 0 4.478085 7.503265 4.826040 14 6 0 2.992691 7.285280 5.184377 15 6 0 2.086295 8.055942 4.170264 16 6 0 1.291248 7.347097 3.270549 17 6 0 0.557316 8.048039 2.330700 18 6 0 0.529605 9.442649 2.312419 19 6 0 1.357722 10.111259 3.179559 20 6 0 2.141003 9.441475 4.067298 21 6 0 2.641612 7.810410 6.510102 22 6 0 2.259316 7.094468 7.629692 23 6 0 1.765544 5.490817 9.380487 24 6 0 1.654978 6.829082 9.751420 25 6 0 1.266452 7.316553 11.080809 26 6 0 1.070476 6.442318 12.152847 27 6 0 0.701253 6.922707 13.394991 28 6 0 0.523252 8.296111 13.582260 29 6 0 0.719698 9.179045 12.516707 30 6 0 1.088492 8.688657 11.278692 31 6 0 0.141666 8.795877 14.864534 32 1 0 4.952242 8.129950 0.460009 33 1 0 4.647780 5.110991 3.294409 34 1 0 1.281010 6.268626 3.235134 35 1 0 -0.185314 9.941271 1.667079 36 1 0 2.660966 8.883476 6.635187 37 1 0 1.585621 4.618594 9.986065 38 1 0 1.211439 5.378268 12.027268 39 1 0 0.551836 6.243778 14.221573 40 1 0 0.581602 10.239929 12.665833 41 1 0 1.242824 9.360573 10.447621 42 1 0 4.763426 8.531816 5.012636 43 1 0 5.075297 6.832090 5.440656 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.047217 0.000000 3 F 5.659342 5.431870 0.000000 4 O 2.787683 4.926842 4.225684 0.000000 5 H 2.760684 4.448072 4.556857 0.964561 0.000000 6 N 6.854540 5.149046 5.403032 4.153470 4.679243 7 N 6.506589 5.189750 3.424514 4.004586 4.627382 8 N 5.341909 5.296630 3.598285 2.868164 3.626224 9 N 2.595714 7.614635 4.745858 4.191341 4.214091 10 N 9.328333 14.554931 11.564738 11.689501 11.572370 11 C 7.256549 5.074436 4.620424 4.568737 5.105754 12 C 5.614807 5.259224 4.833565 3.010014 3.677963 13 C 4.289985 5.763463 2.963248 2.344325 3.189057 14 C 3.325090 4.902439 2.839298 1.409658 1.948159 15 C 4.512550 3.610743 2.359825 2.456462 2.515584 16 C 5.013767 2.341886 3.626484 2.774625 2.483606 17 C 6.301025 1.342844 4.090558 4.157397 3.813998 18 C 7.037137 2.367988 3.630247 5.046518 4.814035 19 C 6.680915 3.600317 2.371265 4.850251 4.806521 20 C 5.529391 4.075037 1.364650 3.751648 3.867891 21 C 2.809333 5.807476 2.868469 2.389997 2.671749 22 C 1.769695 6.640986 4.181844 2.858387 2.949019 23 C 1.690052 8.364488 6.601937 4.428355 4.330535 24 C 2.555302 8.505846 6.069614 4.887231 4.829497 25 C 3.984870 9.724822 7.068442 6.342535 6.261037 26 C 4.674190 10.799395 8.418854 7.288949 7.175982 27 C 6.048752 11.969275 9.429439 8.624457 8.503458 28 C 6.750450 12.172631 9.283162 9.111496 9.006350 29 C 6.299908 11.236371 8.081225 8.380441 8.302899 30 C 4.993987 9.985002 6.883292 7.000251 6.938600 31 C 8.173000 13.478360 10.524960 10.534155 10.421679 32 H 8.281906 5.310181 5.160962 5.578154 6.049691 33 H 5.085792 5.648864 5.461337 2.696952 3.362091 34 H 4.721145 2.551192 4.517277 2.425969 1.986817 35 H 8.016628 2.593563 4.534792 6.083765 5.787700 36 H 3.753036 6.102643 2.208996 3.368145 3.633177 37 H 2.421021 9.124261 7.665421 5.199532 5.056586 38 H 4.384009 10.835753 8.799809 7.132098 7.007869 39 H 6.734830 12.824383 10.452363 9.407461 9.271535 40 H 7.131417 11.590187 8.212781 9.008863 8.943963 41 H 4.942082 9.313945 5.943859 6.566399 6.536912 42 H 4.922907 6.214560 2.327437 3.293059 4.054656 43 H 3.968050 6.627511 3.891377 2.490086 3.436593 6 7 8 9 10 6 N 0.000000 7 N 2.259058 0.000000 8 N 2.184281 1.351394 0.000000 9 N 7.974419 6.879038 6.040327 0.000000 10 N 15.541797 14.286090 13.536720 7.584295 0.000000 11 C 1.357510 1.316787 2.076760 7.940126 15.440284 12 C 1.315764 2.205701 1.345666 6.810283 14.351687 13 C 3.584025 2.421747 1.437812 4.703511 12.133330 14 C 4.255163 3.338894 2.455308 3.765424 11.340037 15 C 4.238832 3.165463 2.849662 4.616955 12.004318 16 C 4.108193 3.689563 3.427784 5.548011 12.853066 17 C 4.707682 4.247415 4.376302 6.592668 13.642740 18 C 5.415633 4.435741 4.862239 6.832544 13.612984 19 C 5.459034 3.961832 4.427996 6.114277 12.849290 20 C 4.904380 3.285439 3.448838 5.019308 12.063578 21 C 5.695825 4.534769 3.753685 2.374247 9.904368 22 C 6.711128 5.799140 4.863012 1.335828 8.877641 23 C 8.500434 7.970001 6.862314 2.299885 7.750568 24 C 8.871258 7.989276 7.030801 1.340654 6.842227 25 C 10.288749 9.284822 8.388582 2.432668 5.374177 26 C 11.309811 10.463002 9.482717 3.708864 4.818763 27 C 12.620547 11.673683 10.743525 4.846349 3.499141 28 C 13.000286 11.836959 11.030983 5.046268 2.586864 29 C 12.128730 10.814380 10.111321 4.202630 3.503085 30 C 10.761160 9.499705 8.763776 2.821339 4.821474 31 C 14.401255 13.182317 12.410043 6.442507 1.158718 32 H 2.145581 2.092183 3.114969 8.855551 16.307117 33 H 2.144345 3.227579 2.127810 6.642721 14.104940 34 H 3.952384 4.091135 3.570741 5.754522 13.085392 35 H 6.226163 5.333013 5.869398 7.741118 14.257555 36 H 6.175032 4.658856 4.145576 2.549081 9.697424 37 H 9.241417 8.880267 7.717137 3.332180 7.687863 38 H 11.177335 10.536509 9.463403 4.063948 5.616822 39 H 13.433196 12.585794 11.605100 5.807129 3.477492 40 H 12.606007 11.144350 10.552072 4.838510 3.483958 41 H 10.139815 8.737314 8.109682 2.454472 5.639452 42 H 4.200672 2.486263 2.045090 4.782474 11.975736 43 H 4.004790 3.236583 2.078591 4.666571 11.941977 11 12 13 14 15 11 C 0.000000 12 C 2.084437 0.000000 13 C 3.453467 2.515639 0.000000 14 C 4.237725 3.203301 1.543477 0.000000 15 C 3.952156 3.586315 2.540896 1.563297 0.000000 16 C 4.043189 3.696032 3.549630 2.561537 1.394291 17 C 4.429579 4.636978 4.679309 3.828358 2.392036 18 C 4.796919 5.408645 5.066556 4.355362 2.792459 19 C 4.665253 5.283159 4.387390 3.831263 2.395129 20 C 4.234389 4.445842 3.129584 2.573405 1.390430 21 C 5.580305 4.613976 2.510585 1.468524 2.417334 22 C 6.775531 5.533682 3.598684 2.560042 3.594720 23 C 8.821789 7.250449 5.670169 4.725814 5.816285 24 C 8.984307 7.651591 5.716977 4.780739 5.730665 25 C 10.335761 9.075545 7.033604 6.144004 6.998176 26 C 11.465520 10.062608 8.149817 7.277710 8.207149 27 C 12.719176 11.380229 9.382347 8.532076 9.396709 28 C 12.955132 11.800452 9.640576 8.811602 9.543922 29 C 11.972258 10.977199 8.722390 7.906700 8.531826 30 C 10.635149 9.606953 7.384526 6.537287 7.205948 31 C 14.322460 13.207097 11.011210 10.203709 10.894792 32 H 1.077018 3.123504 4.436190 5.183914 4.688829 33 H 3.141129 1.076057 2.845640 3.322474 4.000132 34 H 4.243370 3.474787 3.778440 2.786214 2.171969 35 H 5.570902 6.356618 6.137605 5.433727 3.870479 36 H 5.826135 5.203383 2.912030 2.183831 2.662875 37 H 9.667260 7.985402 6.581302 5.669855 6.774184 38 H 11.459787 9.910496 8.188057 7.323572 8.346725 39 H 13.599624 12.175463 10.260496 9.418779 10.327986 40 H 12.341204 11.502246 9.172474 8.397350 8.899921 41 H 9.906445 9.041959 6.746753 5.922044 6.466739 42 H 3.735411 3.332568 1.083584 2.172291 2.846590 43 H 4.123334 2.791412 1.088527 2.146697 3.470712 16 17 18 19 20 16 C 0.000000 17 C 1.383218 0.000000 18 C 2.426819 1.395005 0.000000 19 C 2.766457 2.370251 1.372861 0.000000 20 C 2.396520 2.732307 2.382478 1.360228 0.000000 21 C 3.540176 4.676340 4.974466 4.246739 2.979643 22 C 4.472484 5.646717 6.064589 5.451383 4.267680 23 C 6.403287 7.595966 8.191587 7.743791 6.631640 24 C 6.511707 7.599855 7.964667 7.351897 6.274557 25 C 7.810359 8.809219 9.052507 8.381435 7.380343 26 C 8.930991 9.965754 10.301871 9.698635 8.690057 27 C 10.150495 11.122303 11.366749 10.721607 9.768467 28 C 10.383729 11.254346 11.328014 10.592793 9.719232 29 C 9.443207 10.249892 10.209462 9.405234 8.572135 30 C 8.122269 8.986607 9.015260 8.227529 7.326577 31 C 11.740571 12.563002 12.574753 11.821491 10.999748 32 H 4.681331 4.777192 4.971349 4.923627 4.757698 33 H 4.033242 5.127073 6.056973 5.986681 5.063040 34 H 1.079101 2.123215 3.389754 3.843800 3.391025 35 H 3.388375 2.139210 1.084526 2.167361 3.379733 36 H 3.944284 4.863322 4.851978 3.891947 2.678764 37 H 7.254622 8.451219 9.125322 8.749275 7.655092 38 H 8.975678 10.078640 10.552837 10.035165 8.985258 39 H 11.031272 12.026979 12.331310 11.727443 10.763829 40 H 9.856138 10.565034 10.384197 9.518840 8.775197 41 H 7.454314 8.250883 8.166818 7.307629 6.443741 42 H 4.061335 5.011804 5.103530 4.177753 2.932276 43 H 4.392451 5.618052 6.104441 5.448474 4.159938 21 22 23 24 25 21 C 0.000000 22 C 1.382826 0.000000 23 C 3.793036 2.425034 0.000000 24 C 3.527406 2.222022 1.393115 0.000000 25 C 4.798575 3.597958 2.544307 1.468283 0.000000 26 C 6.015041 4.722030 3.012384 2.501616 1.397126 27 C 7.207962 5.974590 4.393093 3.767489 2.414540 28 C 7.398565 6.315926 5.202678 4.255386 2.787317 29 C 6.453389 5.531618 4.953049 3.747518 2.414461 30 C 5.091459 4.150598 3.779916 2.472142 1.397675 31 C 8.775957 7.728012 6.605693 5.683514 4.215462 32 H 6.484191 7.728417 9.833361 9.944572 11.271559 33 H 4.653199 5.332319 6.744768 7.321317 8.770742 34 H 3.867008 4.577252 6.213302 6.551026 7.915363 35 H 5.998912 7.045087 9.116416 8.856012 9.880034 36 H 1.080505 2.085884 4.455175 3.865676 4.915635 37 H 4.835817 3.483720 1.076972 2.223988 2.929047 38 H 6.196760 4.835500 2.706501 2.735155 2.157721 39 H 8.141762 6.862365 5.047390 4.641311 3.394985 40 H 6.931034 6.170200 5.894853 4.613006 3.395210 41 H 4.456867 3.756222 4.048089 2.657633 2.139977 42 H 2.695353 3.896861 6.108445 5.917586 7.108334 43 H 2.832605 3.576377 5.317494 5.502842 6.823000 26 27 28 29 30 26 C 0.000000 27 C 1.382035 0.000000 28 C 2.404001 1.397495 0.000000 29 C 2.783004 2.421319 1.397700 0.000000 30 C 2.410499 2.783389 2.404165 1.381727 0.000000 31 C 3.708796 2.445703 1.428146 2.448107 3.710288 32 H 12.435380 13.669020 13.850524 12.821037 11.501505 33 H 9.645801 10.994506 11.532415 10.818026 9.445476 34 H 8.921889 10.197384 10.571088 9.743368 8.401931 35 H 11.125242 12.142555 12.049072 10.913957 9.776233 36 H 6.239670 7.306165 7.292231 6.200659 4.906401 37 H 2.878592 4.208541 5.252178 5.286935 4.299236 38 H 1.080668 2.125146 3.377189 3.863582 3.396197 39 H 2.141969 1.080049 2.149792 3.398608 3.863415 40 H 3.863159 3.398522 2.149807 1.080178 2.141855 41 H 3.384334 3.863093 3.387746 2.141899 1.079801 42 H 8.305811 9.452744 9.564156 8.548785 7.265893 43 H 7.825856 9.078101 9.441937 8.634231 7.309181 31 32 33 34 35 31 C 0.000000 32 H 15.201166 0.000000 33 H 12.951882 4.152184 0.000000 34 H 11.955252 4.964251 3.560726 0.000000 35 H 13.251100 5.579640 7.024144 4.254083 0.000000 36 H 8.606783 6.629522 5.416629 4.505783 5.822571 37 H 6.582869 10.696237 7.375468 6.956325 10.033574 38 H 4.568866 12.464623 9.388435 8.837375 11.406376 39 H 2.663615 14.570581 11.724456 11.010638 13.108399 40 H 2.667043 13.135320 11.430810 10.256632 11.029503 41 H 4.586999 10.725045 8.990056 7.847392 8.914858 42 H 10.885325 4.574227 3.829846 4.517606 6.137535 43 H 10.816961 5.148439 2.784121 4.424753 7.181986 36 37 38 39 40 36 H 0.000000 37 H 5.529373 0.000000 38 H 6.592583 2.209893 0.000000 39 H 8.304799 4.652898 2.449317 0.000000 40 H 6.521688 6.307822 4.943704 4.288407 0.000000 41 H 4.095534 4.776705 4.284276 4.943136 2.476075 42 H 2.678931 7.081437 8.471514 10.381576 8.886885 43 H 3.385865 6.143138 7.773446 9.895065 9.165689 41 42 43 41 H 0.000000 42 H 6.528440 0.000000 43 H 6.793436 1.780319 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3366378 0.0584630 0.0557306 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.4821709384 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.4469249588 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-47478.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= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2465. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2301 1633. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2465. Iteration 1 A^-1*A deviation from orthogonality is 2.67D-15 for 2482 2406. Error on total polarization charges = 0.00602 SCF Done: E(RPW6B95D3) = -1756.79213802 A.U. after 5 cycles NFock= 5 Conv=0.52D-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 -0.000000602 -0.000000091 -0.000000171 2 9 -0.000000985 0.000001123 0.000000385 3 9 0.000000484 -0.000000145 0.000000036 4 8 -0.000000847 -0.000000083 -0.000000179 5 1 -0.000000919 0.000000211 -0.000000046 6 7 -0.000001444 -0.000000460 -0.000000578 7 7 -0.000000527 -0.000000564 -0.000000411 8 7 -0.000000761 -0.000000577 -0.000000444 9 7 0.000000341 -0.000000021 0.000000019 10 7 0.000002023 0.000000130 0.000000493 11 6 -0.000000842 -0.000000479 -0.000000452 12 6 -0.000001070 -0.000000514 -0.000000525 13 6 -0.000000419 -0.000000605 -0.000000384 14 6 -0.000000366 -0.000000094 -0.000000205 15 6 -0.000000305 0.000000154 0.000000098 16 6 -0.000000673 0.000000543 0.000000115 17 6 -0.000000615 0.000000842 0.000000292 18 6 -0.000000175 0.000000835 0.000000436 19 6 0.000000145 0.000000507 0.000000259 20 6 0.000000081 0.000000189 0.000000116 21 6 0.000000001 -0.000000137 -0.000000120 22 6 -0.000000039 -0.000000100 0.000000037 23 6 -0.000000216 -0.000000034 -0.000000128 24 6 0.000000237 -0.000000055 0.000000070 25 6 0.000000609 0.000000012 0.000000123 26 6 0.000000529 -0.000000018 0.000000073 27 6 0.000000867 0.000000015 0.000000209 28 6 0.000001348 0.000000053 0.000000315 29 6 0.000001456 0.000000107 0.000000350 30 6 0.000001094 0.000000023 0.000000232 31 6 0.000001714 0.000000114 0.000000469 32 1 -0.000000920 -0.000000452 -0.000000436 33 1 -0.000001392 -0.000000545 -0.000000579 34 1 -0.000001046 0.000000532 0.000000062 35 1 -0.000000135 0.000001091 0.000000563 36 1 0.000000355 -0.000000124 0.000000009 37 1 -0.000000422 -0.000000027 -0.000000113 38 1 0.000000149 -0.000000046 0.000000011 39 1 0.000000798 0.000000012 0.000000182 40 1 0.000001812 0.000000121 0.000000448 41 1 0.000001163 0.000000059 0.000000274 42 1 -0.000000015 -0.000000677 -0.000000373 43 1 -0.000000474 -0.000000826 -0.000000535 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002023 RMS 0.000000594 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 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= 3.05D-11 DEPred=-6.35D-12 R=-4.80D+00 Trust test=-4.80D+00 RLast= 9.35D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 0 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 Eigenvalues --- 0.00118 0.00374 0.00562 0.00670 0.01092 Eigenvalues --- 0.01192 0.01448 0.01524 0.01620 0.01842 Eigenvalues --- 0.01854 0.01887 0.01987 0.02093 0.02122 Eigenvalues --- 0.02124 0.02156 0.02182 0.02189 0.02216 Eigenvalues --- 0.02229 0.02235 0.02254 0.02260 0.02309 Eigenvalues --- 0.02316 0.02379 0.02430 0.02508 0.02523 Eigenvalues --- 0.02589 0.03442 0.04340 0.05220 0.05444 Eigenvalues --- 0.05612 0.06220 0.06337 0.07063 0.07480 Eigenvalues --- 0.08066 0.08121 0.09301 0.12795 0.13340 Eigenvalues --- 0.15384 0.15740 0.15838 0.15917 0.15987 Eigenvalues --- 0.16002 0.16007 0.16011 0.16043 0.16127 Eigenvalues --- 0.16250 0.16658 0.19948 0.21680 0.22053 Eigenvalues --- 0.22840 0.23067 0.23343 0.23425 0.23656 Eigenvalues --- 0.23944 0.24360 0.24790 0.24909 0.24939 Eigenvalues --- 0.25208 0.25849 0.25875 0.26305 0.26692 Eigenvalues --- 0.27597 0.31336 0.33003 0.34352 0.34673 Eigenvalues --- 0.34937 0.35396 0.35500 0.35800 0.35862 Eigenvalues --- 0.35884 0.35951 0.35999 0.36098 0.36286 Eigenvalues --- 0.36454 0.36566 0.37041 0.38380 0.39857 Eigenvalues --- 0.40607 0.41202 0.41747 0.42306 0.43012 Eigenvalues --- 0.43751 0.44637 0.45067 0.46122 0.46270 Eigenvalues --- 0.46810 0.47257 0.47452 0.47828 0.49460 Eigenvalues --- 0.49959 0.51695 0.52344 0.52817 0.53536 Eigenvalues --- 0.53623 0.54434 0.54755 0.56347 0.57064 Eigenvalues --- 0.60987 0.67491 1.28703 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 131 130 129 128 127 126 125 124 123 122 RFO step: Lambda=-4.86855141D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.17850229D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001698 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34424 -0.00000 0.00000 -0.00000 -0.00000 3.34424 R2 3.19374 -0.00000 0.00000 -0.00000 -0.00000 3.19374 R3 2.53761 -0.00000 0.00000 -0.00000 -0.00000 2.53761 R4 2.57882 0.00000 0.00000 0.00000 0.00000 2.57882 R5 1.82276 0.00000 0.00000 0.00000 0.00000 1.82276 R6 2.66387 0.00000 0.00000 0.00000 0.00000 2.66387 R7 2.56532 -0.00000 0.00000 -0.00000 -0.00000 2.56532 R8 2.48643 0.00000 0.00000 0.00000 0.00000 2.48643 R9 2.55376 0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48837 -0.00000 0.00000 -0.00000 -0.00000 2.48837 R11 2.54294 -0.00000 0.00000 -0.00000 -0.00000 2.54294 R12 2.71707 0.00000 0.00000 0.00000 0.00000 2.71707 R13 2.52435 -0.00000 0.00000 -0.00000 -0.00000 2.52435 R14 2.53347 0.00000 0.00000 0.00000 0.00000 2.53347 R15 2.18966 -0.00000 0.00000 -0.00000 -0.00000 2.18966 R16 2.03527 0.00000 0.00000 0.00000 0.00000 2.03527 R17 2.03345 0.00000 0.00000 0.00000 0.00000 2.03345 R18 2.91675 -0.00000 0.00000 -0.00000 -0.00000 2.91675 R19 2.04768 0.00000 0.00000 0.00000 0.00000 2.04768 R20 2.05702 0.00000 0.00000 0.00000 0.00000 2.05702 R21 2.95420 -0.00000 0.00000 -0.00000 -0.00000 2.95420 R22 2.77511 -0.00000 0.00000 -0.00000 -0.00000 2.77511 R23 2.63483 -0.00000 0.00000 0.00000 0.00000 2.63483 R24 2.62753 -0.00000 0.00000 0.00000 0.00000 2.62753 R25 2.61390 -0.00000 0.00000 -0.00000 -0.00000 2.61390 R26 2.03921 -0.00000 0.00000 -0.00000 -0.00000 2.03921 R27 2.63618 -0.00000 0.00000 0.00000 0.00000 2.63618 R28 2.59433 -0.00000 0.00000 -0.00000 -0.00000 2.59433 R29 2.04946 -0.00000 0.00000 0.00000 0.00000 2.04946 R30 2.57046 0.00000 0.00000 0.00000 0.00000 2.57046 R31 2.61316 0.00000 0.00000 0.00000 0.00000 2.61316 R32 2.04186 0.00000 0.00000 0.00000 0.00000 2.04186 R33 2.63261 0.00000 0.00000 0.00000 0.00000 2.63261 R34 2.03518 -0.00000 0.00000 -0.00000 -0.00000 2.03518 R35 2.77465 -0.00000 0.00000 0.00000 0.00000 2.77465 R36 2.64018 -0.00000 0.00000 0.00000 0.00000 2.64018 R37 2.64122 0.00000 0.00000 0.00000 0.00000 2.64122 R38 2.61167 0.00000 0.00000 0.00000 0.00000 2.61167 R39 2.04217 -0.00000 0.00000 -0.00000 -0.00000 2.04217 R40 2.64088 0.00000 0.00000 0.00000 0.00000 2.64088 R41 2.04100 0.00000 0.00000 0.00000 0.00000 2.04100 R42 2.64127 0.00000 0.00000 0.00000 0.00000 2.64127 R43 2.69881 0.00000 0.00000 0.00000 0.00000 2.69881 R44 2.61109 0.00000 0.00000 0.00000 0.00000 2.61109 R45 2.04124 0.00000 0.00000 0.00000 0.00000 2.04124 R46 2.04053 0.00000 0.00000 -0.00000 -0.00000 2.04053 A1 1.55286 -0.00000 0.00000 -0.00000 -0.00000 1.55286 A2 1.89948 0.00000 0.00000 0.00000 0.00000 1.89948 A3 1.78828 -0.00000 0.00000 -0.00000 -0.00000 1.78828 A4 1.78391 0.00000 0.00000 0.00000 0.00000 1.78391 A5 1.91521 -0.00000 0.00000 -0.00000 -0.00000 1.91521 A6 2.10281 0.00000 0.00000 0.00000 0.00000 2.10281 A7 2.25650 0.00000 0.00000 0.00000 0.00000 2.25650 A8 1.95894 -0.00000 0.00000 0.00000 0.00000 1.95894 A9 2.01197 -0.00000 0.00000 -0.00000 -0.00000 2.01197 A10 2.15007 -0.00000 0.00000 -0.00000 -0.00000 2.15007 A11 2.12112 0.00000 0.00000 0.00000 0.00000 2.12112 A12 1.92524 0.00000 0.00000 0.00000 0.00000 1.92524 A13 2.21875 -0.00000 0.00000 0.00000 0.00000 2.21875 A14 2.13919 -0.00000 0.00000 -0.00000 -0.00000 2.13919 A15 1.93450 0.00000 0.00000 0.00000 0.00000 1.93450 A16 1.87756 -0.00000 0.00000 -0.00000 -0.00000 1.87756 A17 1.91910 -0.00000 0.00000 0.00000 0.00000 1.91910 A18 1.92570 -0.00000 0.00000 0.00000 0.00000 1.92570 A19 1.88581 0.00000 0.00000 0.00000 0.00000 1.88581 A20 1.92151 0.00000 0.00000 -0.00000 -0.00000 1.92151 A21 1.83263 0.00000 0.00000 0.00000 0.00000 1.83263 A22 1.94308 0.00000 0.00000 0.00000 0.00000 1.94308 A23 1.95931 -0.00000 0.00000 -0.00000 -0.00000 1.95931 A24 1.91532 -0.00000 0.00000 0.00000 0.00000 1.91532 A25 1.97051 0.00000 0.00000 0.00000 0.00000 1.97051 A26 1.84494 0.00000 0.00000 -0.00000 -0.00000 1.84494 A27 2.09276 0.00000 0.00000 0.00000 0.00000 2.09276 A28 2.11351 -0.00000 0.00000 -0.00000 -0.00000 2.11351 A29 2.07288 -0.00000 0.00000 -0.00000 -0.00000 2.07288 A30 2.07531 0.00000 0.00000 -0.00000 -0.00000 2.07531 A31 2.13493 0.00000 0.00000 -0.00000 -0.00000 2.13493 A32 2.07045 -0.00000 0.00000 0.00000 0.00000 2.07045 A33 2.06678 -0.00000 0.00000 0.00000 0.00000 2.06678 A34 2.08972 -0.00000 0.00000 -0.00000 -0.00000 2.08972 A35 2.12474 0.00000 0.00000 -0.00000 -0.00000 2.12474 A36 2.05626 0.00000 0.00000 0.00000 0.00000 2.05626 A37 2.07205 -0.00000 0.00000 -0.00000 -0.00000 2.07205 A38 2.15264 0.00000 0.00000 0.00000 0.00000 2.15264 A39 2.11738 -0.00000 0.00000 -0.00000 -0.00000 2.11738 A40 2.05698 -0.00000 0.00000 -0.00000 -0.00000 2.05698 A41 2.11133 0.00000 0.00000 0.00000 0.00000 2.11133 A42 2.11337 0.00000 0.00000 0.00000 0.00000 2.11337 A43 2.22921 -0.00000 0.00000 -0.00000 -0.00000 2.22921 A44 2.04357 0.00000 0.00000 0.00000 0.00000 2.04357 A45 2.01020 0.00000 0.00000 0.00000 0.00000 2.01020 A46 1.96628 0.00000 0.00000 0.00000 0.00000 1.96628 A47 2.19193 -0.00000 0.00000 -0.00000 -0.00000 2.19193 A48 2.12377 0.00000 0.00000 0.00000 0.00000 2.12377 A49 1.94758 0.00000 0.00000 0.00000 0.00000 1.94758 A50 2.10236 -0.00000 0.00000 -0.00000 -0.00000 2.10236 A51 2.23321 -0.00000 0.00000 0.00000 0.00000 2.23321 A52 1.99908 -0.00000 0.00000 -0.00000 -0.00000 1.99908 A53 2.09328 -0.00000 0.00000 -0.00000 -0.00000 2.09328 A54 2.19076 0.00000 0.00000 0.00000 0.00000 2.19076 A55 2.12246 -0.00000 0.00000 0.00000 0.00000 2.12246 A56 2.08037 -0.00000 0.00000 -0.00000 -0.00000 2.08037 A57 2.08036 0.00000 0.00000 -0.00000 -0.00000 2.08036 A58 2.10554 -0.00000 0.00000 0.00000 0.00000 2.10554 A59 2.10442 0.00000 0.00000 0.00000 0.00000 2.10442 A60 2.07321 -0.00000 0.00000 -0.00000 -0.00000 2.07321 A61 2.08986 0.00000 0.00000 0.00000 0.00000 2.08986 A62 2.10170 -0.00000 0.00000 -0.00000 -0.00000 2.10170 A63 2.09162 -0.00000 0.00000 0.00000 0.00000 2.09162 A64 2.09527 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0.00408 D9 3.13865 -0.00000 0.00000 -0.00000 -0.00000 3.13865 D10 -0.01312 0.00000 0.00000 0.00000 0.00000 -0.01312 D11 3.13016 0.00000 0.00000 0.00000 0.00000 3.13016 D12 -0.01427 0.00000 0.00000 0.00000 0.00000 -0.01427 D13 -3.02741 -0.00000 0.00000 -0.00000 -0.00000 -3.02741 D14 0.00631 0.00000 0.00000 0.00000 0.00000 0.00631 D15 -3.12838 -0.00000 0.00000 -0.00000 -0.00000 -3.12838 D16 0.01816 -0.00000 0.00000 -0.00000 -0.00000 0.01816 D17 -3.12503 -0.00000 0.00000 -0.00000 -0.00000 -3.12503 D18 3.01664 -0.00000 0.00000 0.00000 0.00000 3.01664 D19 -0.12655 0.00000 0.00000 0.00000 0.00000 -0.12655 D20 1.74106 -0.00000 0.00000 0.00000 0.00000 1.74106 D21 -0.36561 0.00000 0.00000 0.00000 0.00000 -0.36561 D22 -2.45820 0.00000 0.00000 0.00000 0.00000 -2.45820 D23 -1.24411 -0.00000 0.00000 -0.00000 -0.00000 -1.24411 D24 2.93240 -0.00000 0.00000 -0.00000 -0.00000 2.93240 D25 0.83981 0.00000 0.00000 -0.00000 -0.00000 0.83981 D26 0.00822 0.00000 0.00000 -0.00000 -0.00000 0.00822 D27 -3.08352 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-3.10264 D64 0.10828 -0.00000 0.00000 0.00000 0.00000 0.10828 D65 0.10687 0.00000 0.00000 0.00000 0.00000 0.10687 D66 -2.96539 0.00000 0.00000 0.00000 0.00000 -2.96539 D67 -0.04617 -0.00000 0.00000 -0.00000 -0.00000 -0.04617 D68 3.02264 -0.00000 0.00000 -0.00000 -0.00000 3.02264 D69 3.03001 -0.00000 0.00000 -0.00000 -0.00000 3.03001 D70 -0.05150 0.00000 0.00000 -0.00000 -0.00000 -0.05150 D71 0.09394 -0.00000 0.00000 0.00000 0.00000 0.09394 D72 -3.10423 -0.00000 0.00000 0.00000 0.00000 -3.10423 D73 -3.07043 -0.00000 0.00000 -0.00000 -0.00000 -3.07043 D74 0.01459 -0.00000 0.00000 0.00000 0.00000 0.01459 D75 0.00763 -0.00000 0.00000 -0.00000 -0.00000 0.00762 D76 3.13738 -0.00000 0.00000 0.00000 0.00000 3.13738 D77 -3.12421 0.00000 0.00000 -0.00000 -0.00000 -3.12421 D78 0.00554 -0.00000 0.00000 -0.00000 -0.00000 0.00554 D79 -3.06105 -0.00000 0.00000 -0.00003 -0.00003 -3.06108 D80 0.08039 -0.00000 0.00000 -0.00003 -0.00003 0.08036 D81 0.09297 -0.00000 0.00000 -0.00003 -0.00003 0.09294 D82 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0.00000 -0.00000 -0.00000 -3.14100 D101 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D102 -0.00054 0.00000 0.00000 0.00000 0.00000 -0.00054 D103 0.00073 -0.00000 0.00000 -0.00000 -0.00000 0.00073 D104 3.14114 0.00000 0.00000 -0.00000 -0.00000 3.14114 D105 -3.14003 -0.00000 0.00000 -0.00000 -0.00000 -3.14003 D106 0.00038 0.00000 0.00000 -0.00000 -0.00000 0.00038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000103 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-2.371376D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230426 5.330084 7.763598 2 9 0 -0.203583 7.355425 1.467821 3 9 0 3.054932 10.102380 4.835539 4 8 0 2.795748 5.892481 5.092402 5 1 0 1.848588 5.713660 5.056492 6 7 0 4.825376 6.250014 1.486281 7 7 0 4.794777 8.246448 2.543001 8 7 0 4.713263 7.233245 3.433529 9 7 0 1.924308 7.702738 8.770838 10 7 0 -0.168177 9.200037 15.905340 11 6 0 4.864255 7.603941 1.395706 12 6 0 4.719672 6.055156 2.783236 13 6 0 4.478087 7.503271 4.826038 14 6 0 2.992694 7.285281 5.184378 15 6 0 2.086294 8.055938 4.170266 16 6 0 1.291248 7.347090 3.270552 17 6 0 0.557311 8.048029 2.330705 18 6 0 0.529595 9.442639 2.312423 19 6 0 1.357712 10.111252 3.179560 20 6 0 2.140998 9.441471 4.067297 21 6 0 2.641614 7.810411 6.510102 22 6 0 2.259320 7.094469 7.629693 23 6 0 1.765552 5.490817 9.380488 24 6 0 1.654981 6.829082 9.751420 25 6 0 1.266452 7.316553 11.080808 26 6 0 1.070446 6.442316 12.152839 27 6 0 0.701223 6.922705 13.394983 28 6 0 0.523251 8.296112 13.582258 29 6 0 0.719726 9.179048 12.516713 30 6 0 1.088521 8.688659 11.278699 31 6 0 0.141664 8.795878 14.864532 32 1 0 4.952237 8.129957 0.460007 33 1 0 4.647788 5.110997 3.294407 34 1 0 1.281012 6.268619 3.235139 35 1 0 -0.185328 9.941257 1.667085 36 1 0 2.660965 8.883477 6.635186 37 1 0 1.585633 4.618594 9.986066 38 1 0 1.211384 5.378263 12.027255 39 1 0 0.551781 6.243774 14.221558 40 1 0 0.581653 10.239935 12.665844 41 1 0 1.242876 9.360578 10.447632 42 1 0 4.763424 8.531823 5.012633 43 1 0 5.075303 6.832098 5.440654 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.047213 0.000000 3 F 5.659342 5.431870 0.000000 4 O 2.787681 4.926843 4.225684 0.000000 5 H 2.760680 4.448074 4.556858 0.964561 0.000000 6 N 6.854541 5.149048 5.403029 4.153471 4.679246 7 N 6.506589 5.189753 3.424511 4.004587 4.627384 8 N 5.341910 5.296632 3.598282 2.868165 3.626225 9 N 2.595714 7.614631 4.745858 4.191340 4.214088 10 N 9.328334 14.554924 11.564738 11.689500 11.572367 11 C 7.256550 5.074440 4.620421 4.568738 5.105757 12 C 5.614809 5.259225 4.833563 3.010015 3.677966 13 C 4.289986 5.763464 2.963246 2.344325 3.189057 14 C 3.325090 4.902439 2.839298 1.409658 1.948159 15 C 4.512548 3.610743 2.359825 2.456462 2.515585 16 C 5.013764 2.341886 3.626484 2.774625 2.483607 17 C 6.301021 1.342844 4.090558 4.157398 3.813999 18 C 7.037133 2.367988 3.630247 5.046519 4.814036 19 C 6.680913 3.600317 2.371265 4.850251 4.806522 20 C 5.529389 4.075037 1.364651 3.751648 3.867892 21 C 2.809333 5.807474 2.868469 2.389997 2.671748 22 C 1.769695 6.640983 4.181845 2.858387 2.949016 23 C 1.690052 8.364482 6.601937 4.428354 4.330531 24 C 2.555302 8.505840 6.069615 4.887230 4.829493 25 C 3.984870 9.724816 7.068443 6.342534 6.261033 26 C 4.674191 10.799377 8.418856 7.288948 7.175973 27 C 6.048752 11.969257 9.429441 8.624456 8.503451 28 C 6.750450 12.172624 9.283163 9.111495 9.006346 29 C 6.299909 11.236375 8.081223 8.380441 8.302900 30 C 4.993988 9.985007 6.883290 7.000250 6.938601 31 C 8.173000 13.478353 10.524960 10.534155 10.421676 32 H 8.281907 5.310185 5.160959 5.578156 6.049694 33 H 5.085794 5.648864 5.461335 2.696953 3.362092 34 H 4.721141 2.551192 4.517277 2.425970 1.986819 35 H 8.016624 2.593563 4.534792 6.083765 5.787700 36 H 3.753036 6.102642 2.208996 3.368145 3.633176 37 H 2.421020 9.124255 7.665421 5.199530 5.056581 38 H 4.384009 10.835725 8.799814 7.132097 7.007857 39 H 6.734830 12.824358 10.452366 9.407459 9.271525 40 H 7.131417 11.590200 8.212778 9.008862 8.943967 41 H 4.942083 9.313963 5.943855 6.566399 6.536918 42 H 4.922908 6.214561 2.327436 3.293059 4.054656 43 H 3.968052 6.627511 3.891376 2.490086 3.436593 6 7 8 9 10 6 N 0.000000 7 N 2.259058 0.000000 8 N 2.184281 1.351394 0.000000 9 N 7.974420 6.879038 6.040328 0.000000 10 N 15.541797 14.286089 13.536721 7.584294 0.000000 11 C 1.357510 1.316787 2.076760 7.940127 15.440284 12 C 1.315764 2.205701 1.345666 6.810284 14.351689 13 C 3.584025 2.421747 1.437812 4.703512 12.133331 14 C 4.255163 3.338894 2.455308 3.765424 11.340037 15 C 4.238832 3.165464 2.849662 4.616953 12.004315 16 C 4.108194 3.689566 3.427785 5.548008 12.853062 17 C 4.707683 4.247418 4.376303 6.592664 13.642734 18 C 5.415634 4.435743 4.862240 6.832540 13.612977 19 C 5.459033 3.961832 4.427996 6.114275 12.849285 20 C 4.904378 3.285438 3.448837 5.019307 12.063575 21 C 5.695825 4.534769 3.753685 2.374247 9.904367 22 C 6.711129 5.799141 4.863012 1.335828 8.877640 23 C 8.500435 7.970002 6.862316 2.299885 7.750569 24 C 8.871259 7.989277 7.030802 1.340654 6.842227 25 C 10.288750 9.284822 8.388583 2.432668 5.374178 26 C 11.309816 10.463007 9.482724 3.708865 4.818763 27 C 12.620552 11.673688 10.743531 4.846350 3.499142 28 C 13.000286 11.836959 11.030983 5.046268 2.586864 29 C 12.128727 10.814375 10.111317 4.202629 3.503085 30 C 10.761157 9.499700 8.763771 2.821338 4.821474 31 C 14.401256 13.182316 12.410044 6.442506 1.158718 32 H 2.145581 2.092183 3.114969 8.855551 16.307116 33 H 2.144345 3.227579 2.127810 6.642722 14.104943 34 H 3.952387 4.091138 3.570743 5.754519 13.085387 35 H 6.226164 5.333015 5.869399 7.741114 14.257546 36 H 6.175032 4.658856 4.145576 2.549082 9.697423 37 H 9.241418 8.880267 7.717137 3.332180 7.687866 38 H 11.177343 10.536520 9.463416 4.063950 5.616822 39 H 13.433202 12.585802 11.605109 5.807130 3.477492 40 H 12.606002 11.144342 10.552063 4.838508 3.483958 41 H 10.139809 8.737304 8.109672 2.454470 5.639452 42 H 4.200672 2.486263 2.045090 4.782475 11.975737 43 H 4.004790 3.236583 2.078591 4.666574 11.941980 11 12 13 14 15 11 C 0.000000 12 C 2.084437 0.000000 13 C 3.453467 2.515640 0.000000 14 C 4.237725 3.203302 1.543477 0.000000 15 C 3.952157 3.586316 2.540896 1.563297 0.000000 16 C 4.043192 3.696034 3.549630 2.561537 1.394291 17 C 4.429582 4.636979 4.679309 3.828358 2.392036 18 C 4.796921 5.408646 5.066557 4.355362 2.792459 19 C 4.665253 5.283158 4.387390 3.831263 2.395129 20 C 4.234388 4.445841 3.129584 2.573405 1.390431 21 C 5.580305 4.613976 2.510586 1.468524 2.417333 22 C 6.775532 5.533683 3.598684 2.560042 3.594718 23 C 8.821790 7.250451 5.670171 4.725814 5.816282 24 C 8.984308 7.651593 5.716979 4.780739 5.730662 25 C 10.335762 9.075547 7.033606 6.144004 6.998173 26 C 11.465525 10.062615 8.149826 7.277711 8.207144 27 C 12.719180 11.380235 9.382355 8.532077 9.396704 28 C 12.955132 11.800454 9.640577 8.811602 9.543919 29 C 11.972254 10.977197 8.722385 7.906698 8.531827 30 C 10.635145 9.606950 7.384520 6.537285 7.205949 31 C 14.322460 13.207098 11.011211 10.203709 10.894790 32 H 1.077018 3.123504 4.436190 5.183914 4.688830 33 H 3.141129 1.076057 2.845640 3.322474 4.000132 34 H 4.243374 3.474790 3.778441 2.786214 2.171969 35 H 5.570905 6.356618 6.137605 5.433727 3.870479 36 H 5.826135 5.203383 2.912030 2.183832 2.662874 37 H 9.667261 7.985403 6.581303 5.669854 6.774181 38 H 11.459796 9.910507 8.188072 7.323574 8.346717 39 H 13.599631 12.175472 10.260508 9.418780 10.327979 40 H 12.341197 11.502240 9.172464 8.397347 8.899924 41 H 9.906438 9.041952 6.746740 5.922041 6.466744 42 H 3.735410 3.332568 1.083584 2.172291 2.846590 43 H 4.123334 2.791412 1.088527 2.146697 3.470712 16 17 18 19 20 16 C 0.000000 17 C 1.383217 0.000000 18 C 2.426819 1.395005 0.000000 19 C 2.766458 2.370251 1.372861 0.000000 20 C 2.396520 2.732306 2.382478 1.360228 0.000000 21 C 3.540175 4.676338 4.974465 4.246737 2.979642 22 C 4.472481 5.646715 6.064587 5.451381 4.267679 23 C 6.403283 7.595961 8.191583 7.743788 6.631638 24 C 6.511703 7.599850 7.964663 7.351894 6.274555 25 C 7.810355 8.809214 9.052501 8.381431 7.380342 26 C 8.930980 9.965739 10.301857 9.698626 8.690052 27 C 10.150484 11.122289 11.366735 10.721598 9.768462 28 C 10.383725 11.254340 11.328007 10.592789 9.719230 29 C 9.443209 10.249895 10.209465 9.405235 8.572136 30 C 8.122273 8.986612 9.015264 8.227532 7.326578 31 C 11.740567 12.562996 12.574746 11.821487 10.999746 32 H 4.681334 4.777195 4.971352 4.923628 4.757697 33 H 4.033242 5.127073 6.056973 5.986680 5.063039 34 H 1.079101 2.123215 3.389754 3.843800 3.391025 35 H 3.388375 2.139210 1.084526 2.167361 3.379733 36 H 3.944283 4.863321 4.851976 3.891946 2.678764 37 H 7.254618 8.451214 9.125318 8.749272 7.655090 38 H 8.975661 10.078618 10.552817 10.035153 8.985252 39 H 11.031258 12.026960 12.331291 11.727431 10.763823 40 H 9.856145 10.565044 10.384206 9.518845 8.775199 41 H 7.454324 8.250897 8.166832 7.307638 6.443745 42 H 4.061336 5.011804 5.103531 4.177753 2.932276 43 H 4.392452 5.618053 6.104441 5.448474 4.159938 21 22 23 24 25 21 C 0.000000 22 C 1.382826 0.000000 23 C 3.793036 2.425034 0.000000 24 C 3.527406 2.222022 1.393115 0.000000 25 C 4.798575 3.597958 2.544308 1.468283 0.000000 26 C 6.015043 4.722031 3.012384 2.501616 1.397126 27 C 7.207963 5.974591 4.393093 3.767489 2.414540 28 C 7.398565 6.315926 5.202679 4.255386 2.787317 29 C 6.453387 5.531617 4.953051 3.747518 2.414461 30 C 5.091457 4.150597 3.779917 2.472142 1.397675 31 C 8.775956 7.728012 6.605694 5.683515 4.215462 32 H 6.484191 7.728417 9.833362 9.944573 11.271560 33 H 4.653199 5.332320 6.744770 7.321320 8.770744 34 H 3.867007 4.577250 6.213297 6.551022 7.915359 35 H 5.998910 7.045084 9.116410 8.856006 9.880027 36 H 1.080505 2.085884 4.455175 3.865677 4.915635 37 H 4.835816 3.483720 1.076972 2.223989 2.929048 38 H 6.196763 4.835502 2.706500 2.735155 2.157721 39 H 8.141763 6.862365 5.047390 4.641311 3.394985 40 H 6.931031 6.170198 5.894854 4.613006 3.395210 41 H 4.456863 3.756220 4.048090 2.657633 2.139977 42 H 2.695353 3.896861 6.108446 5.917588 7.108336 43 H 2.832606 3.576379 5.317497 5.502846 6.823004 26 27 28 29 30 26 C 0.000000 27 C 1.382035 0.000000 28 C 2.404001 1.397495 0.000000 29 C 2.783004 2.421319 1.397700 0.000000 30 C 2.410499 2.783389 2.404165 1.381727 0.000000 31 C 3.708796 2.445703 1.428147 2.448108 3.710288 32 H 12.435384 13.669023 13.850524 12.821034 11.501502 33 H 9.645808 10.994512 11.532417 10.818024 9.445473 34 H 8.921877 10.197373 10.571083 9.743370 8.401934 35 H 11.125224 12.142538 12.049064 10.913960 9.776237 36 H 6.239673 7.306166 7.292231 6.200656 4.906398 37 H 2.878592 4.208542 5.252180 5.286938 4.299239 38 H 1.080668 2.125146 3.377189 3.863581 3.396197 39 H 2.141969 1.080049 2.149792 3.398608 3.863415 40 H 3.863159 3.398522 2.149807 1.080178 2.141855 41 H 3.384334 3.863093 3.387746 2.141899 1.079801 42 H 8.305822 9.452752 9.564157 8.548778 7.265885 43 H 7.825870 9.078113 9.441940 8.634225 7.309173 31 32 33 34 35 31 C 0.000000 32 H 15.201165 0.000000 33 H 12.951884 4.152184 0.000000 34 H 11.955248 4.964255 3.560728 0.000000 35 H 13.251092 5.579643 7.024144 4.254083 0.000000 36 H 8.606782 6.629522 5.416629 4.505782 5.822569 37 H 6.582871 10.696237 7.375470 6.956320 10.033568 38 H 4.568866 12.464631 9.388447 8.837357 11.406351 39 H 2.663615 14.570587 11.724466 11.010622 13.108376 40 H 2.667043 13.135314 11.430804 10.256640 11.029514 41 H 4.586999 10.725039 8.990050 7.847402 8.914874 42 H 10.885326 4.574227 3.829846 4.517607 6.137536 43 H 10.816964 5.148439 2.784122 4.424754 7.181986 36 37 38 39 40 36 H 0.000000 37 H 5.529373 0.000000 38 H 6.592587 2.209890 0.000000 39 H 8.304802 4.652898 2.449317 0.000000 40 H 6.521684 6.307826 4.943704 4.288407 0.000000 41 H 4.095528 4.776708 4.284276 4.943136 2.476075 42 H 2.678932 7.081437 8.471531 10.381590 8.886872 43 H 3.385866 6.143140 7.773468 9.895082 9.165676 41 42 43 41 H 0.000000 42 H 6.528423 0.000000 43 H 6.793419 1.780319 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3366377 0.0584630 0.0557307 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.4822638287 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.4470178497 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-47478.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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1490. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1765 237. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1974. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2996 2892. Error on total polarization charges = 0.00602 SCF Done: E(RPW6B95D3) = -1756.79213802 A.U. after 5 cycles NFock= 5 Conv=0.78D-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 -0.000000558 -0.000000073 -0.000000162 2 9 -0.000000986 0.000001126 0.000000388 3 9 0.000000431 -0.000000134 0.000000019 4 8 -0.000000843 -0.000000072 -0.000000248 5 1 -0.000000896 0.000000236 -0.000000092 6 7 -0.000001277 -0.000000497 -0.000000519 7 7 -0.000000522 -0.000000528 -0.000000383 8 7 -0.000000661 -0.000000574 -0.000000464 9 7 0.000000360 -0.000000076 0.000000053 10 7 0.000002026 0.000000127 0.000000503 11 6 -0.000000972 -0.000000476 -0.000000454 12 6 -0.000001245 -0.000000538 -0.000000526 13 6 -0.000000346 -0.000000592 -0.000000406 14 6 -0.000000396 -0.000000186 -0.000000138 15 6 -0.000000323 0.000000227 0.000000013 16 6 -0.000000712 0.000000519 0.000000122 17 6 -0.000000622 0.000000805 0.000000317 18 6 -0.000000197 0.000000800 0.000000372 19 6 0.000000184 0.000000544 0.000000328 20 6 0.000000135 0.000000202 0.000000143 21 6 -0.000000002 -0.000000109 -0.000000015 22 6 -0.000000034 -0.000000059 -0.000000098 23 6 -0.000000271 -0.000000045 -0.000000043 24 6 0.000000236 -0.000000010 0.000000001 25 6 0.000000621 -0.000000003 0.000000138 26 6 0.000000510 -0.000000005 0.000000146 27 6 0.000000888 0.000000051 0.000000201 28 6 0.000001346 0.000000072 0.000000326 29 6 0.000001436 0.000000047 0.000000364 30 6 0.000001070 0.000000073 0.000000277 31 6 0.000001731 0.000000089 0.000000376 32 1 -0.000000909 -0.000000444 -0.000000434 33 1 -0.000001396 -0.000000540 -0.000000592 34 1 -0.000001032 0.000000532 0.000000059 35 1 -0.000000135 0.000001110 0.000000549 36 1 0.000000371 -0.000000153 0.000000001 37 1 -0.000000428 -0.000000029 -0.000000096 38 1 0.000000168 -0.000000047 0.000000007 39 1 0.000000810 0.000000020 0.000000172 40 1 0.000001807 0.000000100 0.000000440 41 1 0.000001151 0.000000045 0.000000275 42 1 -0.000000021 -0.000000711 -0.000000373 43 1 -0.000000500 -0.000000821 -0.000000548 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002026 RMS 0.000000593 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 0.000000016 Search for a local minimum. Step number 132 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 132 DE= -2.36D-11 DEPred=-2.37D-12 R= 9.97D+00 Trust test= 9.97D+00 RLast= 5.59D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 Eigenvalues --- 0.00118 0.00374 0.00562 0.00670 0.01092 Eigenvalues --- 0.01192 0.01448 0.01524 0.01620 0.01842 Eigenvalues --- 0.01854 0.01887 0.01987 0.02093 0.02122 Eigenvalues --- 0.02124 0.02156 0.02182 0.02189 0.02216 Eigenvalues --- 0.02229 0.02235 0.02254 0.02260 0.02309 Eigenvalues --- 0.02316 0.02379 0.02430 0.02508 0.02523 Eigenvalues --- 0.02589 0.03442 0.04340 0.05220 0.05444 Eigenvalues --- 0.05612 0.06220 0.06337 0.07063 0.07480 Eigenvalues --- 0.08066 0.08121 0.09301 0.12795 0.13340 Eigenvalues --- 0.15384 0.15740 0.15838 0.15917 0.15987 Eigenvalues --- 0.16002 0.16007 0.16011 0.16043 0.16127 Eigenvalues --- 0.16250 0.16658 0.19948 0.21680 0.22053 Eigenvalues --- 0.22840 0.23067 0.23343 0.23425 0.23656 Eigenvalues --- 0.23944 0.24360 0.24790 0.24909 0.24939 Eigenvalues --- 0.25208 0.25849 0.25875 0.26305 0.26692 Eigenvalues --- 0.27597 0.31336 0.33003 0.34352 0.34673 Eigenvalues --- 0.34937 0.35396 0.35500 0.35800 0.35862 Eigenvalues --- 0.35884 0.35951 0.35999 0.36098 0.36286 Eigenvalues --- 0.36454 0.36566 0.37041 0.38380 0.39857 Eigenvalues --- 0.40607 0.41202 0.41747 0.42306 0.43012 Eigenvalues --- 0.43751 0.44637 0.45067 0.46122 0.46270 Eigenvalues --- 0.46810 0.47257 0.47452 0.47828 0.49460 Eigenvalues --- 0.49959 0.51695 0.52344 0.52817 0.53536 Eigenvalues --- 0.53623 0.54434 0.54755 0.56347 0.57064 Eigenvalues --- 0.60987 0.67491 1.28703 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 132 131 130 129 128 127 126 125 124 123 RFO step: Lambda=-4.04982305D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.17850229D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001954 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34424 0.00000 0.00000 0.00000 0.00000 3.34424 R2 3.19374 0.00000 0.00000 0.00000 0.00000 3.19374 R3 2.53761 -0.00000 0.00000 -0.00000 -0.00000 2.53761 R4 2.57882 -0.00000 0.00000 0.00000 0.00000 2.57882 R5 1.82276 -0.00000 0.00000 -0.00000 -0.00000 1.82276 R6 2.66387 -0.00000 0.00000 -0.00000 -0.00000 2.66387 R7 2.56532 0.00000 0.00000 0.00000 0.00000 2.56532 R8 2.48643 -0.00000 0.00000 -0.00000 -0.00000 2.48643 R9 2.55376 -0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48837 0.00000 0.00000 0.00000 0.00000 2.48837 R11 2.54294 -0.00000 0.00000 0.00000 0.00000 2.54294 R12 2.71707 -0.00000 0.00000 -0.00000 -0.00000 2.71707 R13 2.52435 0.00000 0.00000 0.00000 0.00000 2.52435 R14 2.53347 -0.00000 0.00000 -0.00000 -0.00000 2.53347 R15 2.18966 -0.00000 0.00000 -0.00000 -0.00000 2.18966 R16 2.03527 0.00000 0.00000 0.00000 0.00000 2.03527 R17 2.03345 -0.00000 0.00000 -0.00000 -0.00000 2.03345 R18 2.91675 0.00000 0.00000 0.00000 0.00000 2.91675 R19 2.04768 -0.00000 0.00000 -0.00000 -0.00000 2.04768 R20 2.05702 -0.00000 0.00000 -0.00000 -0.00000 2.05702 R21 2.95420 0.00000 0.00000 0.00000 0.00000 2.95420 R22 2.77511 0.00000 0.00000 0.00000 0.00000 2.77511 R23 2.63483 0.00000 0.00000 -0.00000 -0.00000 2.63483 R24 2.62753 0.00000 0.00000 -0.00000 -0.00000 2.62753 R25 2.61390 -0.00000 0.00000 0.00000 0.00000 2.61390 R26 2.03921 -0.00000 0.00000 -0.00000 -0.00000 2.03921 R27 2.63618 0.00000 0.00000 -0.00000 -0.00000 2.63618 R28 2.59433 0.00000 0.00000 0.00000 0.00000 2.59433 R29 2.04946 0.00000 0.00000 -0.00000 -0.00000 2.04946 R30 2.57046 0.00000 0.00000 0.00000 0.00000 2.57046 R31 2.61316 -0.00000 0.00000 -0.00000 -0.00000 2.61316 R32 2.04186 -0.00000 0.00000 -0.00000 -0.00000 2.04186 R33 2.63261 -0.00000 0.00000 -0.00000 -0.00000 2.63261 R34 2.03518 0.00000 0.00000 0.00000 0.00000 2.03518 R35 2.77465 0.00000 0.00000 -0.00000 -0.00000 2.77465 R36 2.64018 0.00000 0.00000 0.00000 0.00000 2.64018 R37 2.64122 0.00000 0.00000 -0.00000 -0.00000 2.64122 R38 2.61167 -0.00000 0.00000 -0.00000 -0.00000 2.61167 R39 2.04217 0.00000 0.00000 0.00000 0.00000 2.04217 R40 2.64088 -0.00000 0.00000 -0.00000 -0.00000 2.64088 R41 2.04100 -0.00000 0.00000 -0.00000 -0.00000 2.04100 R42 2.64127 -0.00000 0.00000 -0.00000 -0.00000 2.64127 R43 2.69881 -0.00000 0.00000 -0.00000 -0.00000 2.69881 R44 2.61109 -0.00000 0.00000 -0.00000 -0.00000 2.61109 R45 2.04124 -0.00000 0.00000 -0.00000 -0.00000 2.04124 R46 2.04053 -0.00000 0.00000 0.00000 0.00000 2.04053 A1 1.55286 0.00000 0.00000 0.00000 0.00000 1.55286 A2 1.89948 -0.00000 0.00000 -0.00000 -0.00000 1.89948 A3 1.78828 -0.00000 0.00000 0.00000 0.00000 1.78828 A4 1.78391 -0.00000 0.00000 -0.00000 -0.00000 1.78391 A5 1.91521 0.00000 0.00000 0.00000 0.00000 1.91521 A6 2.10281 0.00000 0.00000 -0.00000 -0.00000 2.10281 A7 2.25650 -0.00000 0.00000 -0.00000 -0.00000 2.25650 A8 1.95894 0.00000 0.00000 -0.00000 -0.00000 1.95894 A9 2.01197 0.00000 0.00000 0.00000 0.00000 2.01197 A10 2.15007 0.00000 0.00000 0.00000 0.00000 2.15007 A11 2.12112 -0.00000 0.00000 -0.00000 -0.00000 2.12112 A12 1.92524 -0.00000 0.00000 -0.00000 -0.00000 1.92524 A13 2.21875 -0.00000 0.00000 -0.00000 -0.00000 2.21875 A14 2.13919 0.00000 0.00000 0.00000 0.00000 2.13919 A15 1.93450 -0.00000 0.00000 -0.00000 -0.00000 1.93450 A16 1.87756 0.00000 0.00000 0.00000 0.00000 1.87756 A17 1.91910 0.00000 0.00000 -0.00000 -0.00000 1.91910 A18 1.92570 0.00000 0.00000 -0.00000 -0.00000 1.92570 A19 1.88581 -0.00000 0.00000 -0.00000 -0.00000 1.88581 A20 1.92151 -0.00000 0.00000 0.00000 0.00000 1.92151 A21 1.83263 -0.00000 0.00000 -0.00000 -0.00000 1.83263 A22 1.94308 -0.00000 0.00000 -0.00000 -0.00000 1.94308 A23 1.95931 0.00000 0.00000 0.00000 0.00000 1.95931 A24 1.91532 0.00000 0.00000 -0.00000 -0.00000 1.91532 A25 1.97051 -0.00000 0.00000 -0.00000 -0.00000 1.97051 A26 1.84494 -0.00000 0.00000 0.00000 0.00000 1.84494 A27 2.09276 -0.00000 0.00000 -0.00000 -0.00000 2.09276 A28 2.11351 0.00000 0.00000 0.00000 0.00000 2.11351 A29 2.07288 0.00000 0.00000 0.00000 0.00000 2.07288 A30 2.07531 0.00000 0.00000 -0.00000 -0.00000 2.07531 A31 2.13493 -0.00000 0.00000 0.00000 0.00000 2.13493 A32 2.07045 0.00000 0.00000 -0.00000 -0.00000 2.07045 A33 2.06678 -0.00000 0.00000 -0.00000 -0.00000 2.06678 A34 2.08972 -0.00000 0.00000 -0.00000 -0.00000 2.08972 A35 2.12474 0.00000 0.00000 0.00000 0.00000 2.12474 A36 2.05626 0.00000 0.00000 -0.00000 -0.00000 2.05626 A37 2.07205 0.00000 0.00000 0.00000 0.00000 2.07205 A38 2.15264 -0.00000 0.00000 -0.00000 -0.00000 2.15264 A39 2.11738 -0.00000 0.00000 0.00000 0.00000 2.11738 A40 2.05698 0.00000 0.00000 0.00000 0.00000 2.05698 A41 2.11133 -0.00000 0.00000 -0.00000 -0.00000 2.11133 A42 2.11337 -0.00000 0.00000 -0.00000 -0.00000 2.11337 A43 2.22921 0.00000 0.00000 0.00000 0.00000 2.22921 A44 2.04357 -0.00000 0.00000 -0.00000 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0.00000 0.00000 -0.00000 -0.00000 2.09162 A64 2.09527 0.00000 0.00000 0.00000 0.00000 2.09527 A65 2.09238 -0.00000 0.00000 -0.00000 -0.00000 2.09238 A66 2.09554 -0.00000 0.00000 -0.00000 -0.00000 2.09554 A67 2.09022 0.00000 0.00000 0.00000 0.00000 2.09022 A68 2.09117 -0.00000 0.00000 -0.00000 -0.00000 2.09117 A69 2.10179 -0.00000 0.00000 -0.00000 -0.00000 2.10179 A70 2.10512 -0.00000 0.00000 -0.00000 -0.00000 2.10512 A71 2.07568 -0.00000 0.00000 0.00000 0.00000 2.07568 A72 2.10239 0.00000 0.00000 0.00000 0.00000 2.10239 A73 3.14039 -0.00000 0.00000 -0.00000 -0.00000 3.14039 A74 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D1 -0.00331 -0.00000 0.00000 -0.00000 -0.00000 -0.00331 D2 3.08612 -0.00000 0.00000 -0.00000 -0.00000 3.08612 D3 -0.00231 0.00000 0.00000 -0.00000 -0.00000 -0.00231 D4 3.13036 0.00000 0.00000 -0.00000 -0.00000 3.13036 D5 -2.86312 0.00000 0.00000 0.00000 0.00000 -2.86311 D6 -0.79163 0.00000 0.00000 0.00000 0.00000 -0.79163 D7 1.27285 0.00000 0.00000 0.00000 0.00000 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0.00000 -3.13603 D63 -3.10264 -0.00000 0.00000 -0.00000 -0.00000 -3.10264 D64 0.10828 0.00000 0.00000 -0.00000 -0.00000 0.10828 D65 0.10687 -0.00000 0.00000 -0.00000 -0.00000 0.10687 D66 -2.96539 -0.00000 0.00000 -0.00000 -0.00000 -2.96539 D67 -0.04617 0.00000 0.00000 0.00000 0.00000 -0.04617 D68 3.02264 0.00000 0.00000 0.00000 0.00000 3.02264 D69 3.03001 0.00000 0.00000 0.00000 0.00000 3.03001 D70 -0.05150 -0.00000 0.00000 0.00000 0.00000 -0.05150 D71 0.09394 0.00000 0.00000 0.00000 0.00000 0.09394 D72 -3.10423 0.00000 0.00000 -0.00000 -0.00000 -3.10423 D73 -3.07043 0.00000 0.00000 0.00000 0.00000 -3.07043 D74 0.01459 0.00000 0.00000 -0.00000 -0.00000 0.01459 D75 0.00762 -0.00000 0.00000 0.00000 0.00000 0.00763 D76 3.13738 0.00000 0.00000 -0.00000 -0.00000 3.13737 D77 -3.12421 -0.00000 0.00000 0.00000 0.00000 -3.12421 D78 0.00554 0.00000 0.00000 0.00000 0.00000 0.00554 D79 -3.06108 0.00000 0.00000 0.00003 0.00003 -3.06105 D80 0.08036 0.00000 0.00000 0.00003 0.00003 0.08039 D81 0.09294 0.00000 0.00000 0.00003 0.00003 0.09297 D82 -3.04880 0.00000 0.00000 0.00003 0.00003 -3.04877 D83 -3.13844 -0.00000 0.00000 0.00000 0.00000 -3.13844 D84 0.01037 0.00000 0.00000 0.00000 0.00000 0.01037 D85 0.00330 -0.00000 0.00000 0.00000 0.00000 0.00331 D86 -3.13107 0.00000 0.00000 0.00000 0.00000 -3.13107 D87 3.13867 -0.00000 0.00000 -0.00000 -0.00000 3.13867 D88 -0.00176 0.00000 0.00000 -0.00000 -0.00000 -0.00176 D89 -0.00307 -0.00000 0.00000 -0.00000 -0.00000 -0.00307 D90 3.13969 0.00000 0.00000 -0.00000 -0.00000 3.13968 D91 -0.00119 0.00000 0.00000 -0.00000 -0.00000 -0.00119 D92 -3.14033 0.00000 0.00000 0.00000 0.00000 -3.14033 D93 3.13331 -0.00000 0.00000 -0.00000 -0.00000 3.13330 D94 -0.00583 -0.00000 0.00000 -0.00000 -0.00000 -0.00583 D95 -0.00119 -0.00000 0.00000 -0.00000 -0.00000 -0.00119 D96 3.14154 -0.00000 0.00000 0.00000 0.00000 3.14154 D97 3.13796 -0.00000 0.00000 -0.00000 -0.00000 3.13796 D98 -0.00250 -0.00000 0.00000 -0.00000 -0.00000 -0.00250 D99 0.00142 -0.00000 0.00000 0.00000 0.00000 0.00142 D100 -3.14100 -0.00000 0.00000 0.00000 0.00000 -3.14100 D101 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D102 -0.00054 -0.00000 0.00000 -0.00000 -0.00000 -0.00054 D103 0.00073 0.00000 0.00000 0.00000 0.00000 0.00073 D104 3.14114 0.00000 0.00000 0.00000 0.00000 3.14114 D105 -3.14003 0.00000 0.00000 0.00000 0.00000 -3.14003 D106 0.00038 -0.00000 0.00000 0.00000 0.00000 0.00038 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=-2.937400D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230416 5.330083 7.763596 2 9 0 -0.203579 7.355440 1.467814 3 9 0 3.054939 10.102380 4.835542 4 8 0 2.795739 5.892481 5.092400 5 1 0 1.848579 5.713664 5.056487 6 7 0 4.825373 6.250007 1.486283 7 7 0 4.794781 8.246441 2.543004 8 7 0 4.713262 7.233237 3.433531 9 7 0 1.924306 7.702738 8.770838 10 7 0 -0.168174 9.200034 15.905343 11 6 0 4.864257 7.603934 1.395709 12 6 0 4.719666 6.055148 2.783237 13 6 0 4.478086 7.503264 4.826040 14 6 0 2.992691 7.285279 5.184377 15 6 0 2.086296 8.055942 4.170264 16 6 0 1.291248 7.347098 3.270549 17 6 0 0.557316 8.048041 2.330700 18 6 0 0.529607 9.442651 2.312420 19 6 0 1.357724 10.111260 3.179560 20 6 0 2.141005 9.441475 4.067298 21 6 0 2.641612 7.810410 6.510102 22 6 0 2.259315 7.094468 7.629692 23 6 0 1.765543 5.490817 9.380487 24 6 0 1.654978 6.829082 9.751420 25 6 0 1.266452 7.316553 11.080809 26 6 0 1.070480 6.442319 12.152848 27 6 0 0.701258 6.922707 13.394992 28 6 0 0.523252 8.296111 13.582260 29 6 0 0.719693 9.179044 12.516706 30 6 0 1.088487 8.688656 11.278691 31 6 0 0.141666 8.795877 14.864534 32 1 0 4.952242 8.129949 0.460009 33 1 0 4.647778 5.110990 3.294408 34 1 0 1.281009 6.268627 3.235134 35 1 0 -0.185313 9.941273 1.667080 36 1 0 2.660967 8.883476 6.635187 37 1 0 1.585619 4.618594 9.986064 38 1 0 1.211447 5.378269 12.027270 39 1 0 0.551843 6.243779 14.221574 40 1 0 0.581594 10.239928 12.665831 41 1 0 1.242816 9.360573 10.447619 42 1 0 4.763427 8.531815 5.012636 43 1 0 5.075297 6.832088 5.440656 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.047217 0.000000 3 F 5.659342 5.431870 0.000000 4 O 2.787683 4.926842 4.225684 0.000000 5 H 2.760684 4.448072 4.556857 0.964561 0.000000 6 N 6.854540 5.149046 5.403031 4.153470 4.679244 7 N 6.506589 5.189751 3.424514 4.004586 4.627382 8 N 5.341909 5.296630 3.598284 2.868164 3.626224 9 N 2.595714 7.614635 4.745858 4.191340 4.214090 10 N 9.328333 14.554931 11.564738 11.689501 11.572370 11 C 7.256549 5.074436 4.620424 4.568737 5.105755 12 C 5.614807 5.259224 4.833565 3.010014 3.677964 13 C 4.289985 5.763463 2.963248 2.344325 3.189057 14 C 3.325090 4.902439 2.839298 1.409658 1.948159 15 C 4.512550 3.610743 2.359825 2.456462 2.515585 16 C 5.013767 2.341886 3.626484 2.774625 2.483606 17 C 6.301024 1.342844 4.090558 4.157397 3.813998 18 C 7.037136 2.367988 3.630247 5.046518 4.814035 19 C 6.680915 3.600317 2.371265 4.850251 4.806521 20 C 5.529390 4.075037 1.364651 3.751648 3.867891 21 C 2.809333 5.807475 2.868469 2.389997 2.671749 22 C 1.769695 6.640986 4.181844 2.858387 2.949019 23 C 1.690052 8.364487 6.601937 4.428355 4.330535 24 C 2.555302 8.505845 6.069614 4.887231 4.829496 25 C 3.984870 9.724822 7.068442 6.342535 6.261037 26 C 4.674190 10.799397 8.418853 7.288949 7.175982 27 C 6.048752 11.969276 9.429439 8.624457 8.503458 28 C 6.750450 12.172630 9.283163 9.111496 9.006349 29 C 6.299908 11.236368 8.081225 8.380441 8.302898 30 C 4.993987 9.984999 6.883293 7.000251 6.938598 31 C 8.173000 13.478359 10.524960 10.534155 10.421678 32 H 8.281906 5.310181 5.160962 5.578155 6.049692 33 H 5.085792 5.648864 5.461337 2.696952 3.362091 34 H 4.721145 2.551192 4.517277 2.425969 1.986818 35 H 8.016628 2.593563 4.534792 6.083765 5.787700 36 H 3.753036 6.102643 2.208996 3.368145 3.633177 37 H 2.421021 9.124261 7.665421 5.199532 5.056586 38 H 4.384009 10.835756 8.799808 7.132098 7.007870 39 H 6.734829 12.824385 10.452363 9.407460 9.271536 40 H 7.131417 11.590183 8.212782 9.008863 8.943961 41 H 4.942082 9.313941 5.943860 6.566399 6.536910 42 H 4.922907 6.214560 2.327437 3.293059 4.054656 43 H 3.968050 6.627511 3.891377 2.490086 3.436593 6 7 8 9 10 6 N 0.000000 7 N 2.259058 0.000000 8 N 2.184281 1.351394 0.000000 9 N 7.974419 6.879038 6.040327 0.000000 10 N 15.541797 14.286090 13.536721 7.584295 0.000000 11 C 1.357510 1.316787 2.076760 7.940126 15.440284 12 C 1.315764 2.205701 1.345666 6.810283 14.351688 13 C 3.584025 2.421747 1.437812 4.703511 12.133331 14 C 4.255163 3.338894 2.455308 3.765424 11.340038 15 C 4.238832 3.165464 2.849662 4.616955 12.004318 16 C 4.108193 3.689564 3.427784 5.548011 12.853066 17 C 4.707682 4.247416 4.376302 6.592668 13.642739 18 C 5.415633 4.435741 4.862239 6.832543 13.612983 19 C 5.459034 3.961833 4.427996 6.114277 12.849290 20 C 4.904379 3.285439 3.448838 5.019308 12.063578 21 C 5.695825 4.534769 3.753685 2.374247 9.904368 22 C 6.711128 5.799140 4.863012 1.335828 8.877641 23 C 8.500434 7.970001 6.862314 2.299885 7.750568 24 C 8.871258 7.989276 7.030801 1.340654 6.842227 25 C 10.288749 9.284822 8.388582 2.432668 5.374177 26 C 11.309811 10.463001 9.482716 3.708864 4.818763 27 C 12.620547 11.673682 10.743525 4.846349 3.499141 28 C 13.000286 11.836959 11.030983 5.046268 2.586864 29 C 12.128730 10.814381 10.111322 4.202630 3.503085 30 C 10.761161 9.499706 8.763777 2.821339 4.821474 31 C 14.401256 13.182317 12.410043 6.442507 1.158718 32 H 2.145581 2.092183 3.114969 8.855551 16.307117 33 H 2.144345 3.227579 2.127810 6.642721 14.104941 34 H 3.952384 4.091135 3.570741 5.754522 13.085391 35 H 6.226163 5.333014 5.869399 7.741118 14.257554 36 H 6.175032 4.658856 4.145577 2.549081 9.697424 37 H 9.241417 8.880267 7.717137 3.332180 7.687863 38 H 11.177334 10.536508 9.463401 4.063948 5.616822 39 H 13.433195 12.585793 11.605099 5.807129 3.477492 40 H 12.606008 11.144352 10.552073 4.838510 3.483958 41 H 10.139816 8.737316 8.109684 2.454473 5.639452 42 H 4.200672 2.486263 2.045090 4.782474 11.975737 43 H 4.004790 3.236583 2.078591 4.666571 11.941978 11 12 13 14 15 11 C 0.000000 12 C 2.084437 0.000000 13 C 3.453467 2.515639 0.000000 14 C 4.237725 3.203301 1.543477 0.000000 15 C 3.952156 3.586315 2.540896 1.563297 0.000000 16 C 4.043190 3.696032 3.549630 2.561537 1.394291 17 C 4.429580 4.636978 4.679309 3.828358 2.392036 18 C 4.796919 5.408645 5.066556 4.355362 2.792459 19 C 4.665253 5.283159 4.387390 3.831263 2.395129 20 C 4.234389 4.445842 3.129584 2.573405 1.390431 21 C 5.580305 4.613976 2.510585 1.468524 2.417333 22 C 6.775531 5.533682 3.598684 2.560042 3.594719 23 C 8.821789 7.250449 5.670169 4.725814 5.816284 24 C 8.984307 7.651591 5.716977 4.780739 5.730664 25 C 10.335761 9.075545 7.033604 6.144004 6.998175 26 C 11.465520 10.062607 8.149816 7.277710 8.207150 27 C 12.719176 11.380229 9.382346 8.532076 9.396710 28 C 12.955132 11.800453 9.640576 8.811602 9.543921 29 C 11.972258 10.977200 8.722391 7.906700 8.531826 30 C 10.635149 9.606954 7.384527 6.537287 7.205948 31 C 14.322460 13.207097 11.011210 10.203709 10.894792 32 H 1.077018 3.123504 4.436190 5.183914 4.688829 33 H 3.141129 1.076057 2.845640 3.322474 4.000132 34 H 4.243371 3.474787 3.778440 2.786214 2.171969 35 H 5.570902 6.356618 6.137605 5.433727 3.870479 36 H 5.826135 5.203383 2.912030 2.183831 2.662875 37 H 9.667260 7.985402 6.581302 5.669855 6.774184 38 H 11.459786 9.910495 8.188055 7.323571 8.346725 39 H 13.599624 12.175462 10.260495 9.418779 10.327987 40 H 12.341205 11.502247 9.172476 8.397350 8.899920 41 H 9.906447 9.041961 6.746756 5.922045 6.466737 42 H 3.735410 3.332568 1.083584 2.172291 2.846590 43 H 4.123334 2.791412 1.088527 2.146697 3.470712 16 17 18 19 20 16 C 0.000000 17 C 1.383217 0.000000 18 C 2.426819 1.395005 0.000000 19 C 2.766458 2.370251 1.372861 0.000000 20 C 2.396520 2.732306 2.382478 1.360228 0.000000 21 C 3.540176 4.676340 4.974466 4.246738 2.979643 22 C 4.472483 5.646717 6.064589 5.451383 4.267680 23 C 6.403287 7.595966 8.191587 7.743791 6.631640 24 C 6.511707 7.599855 7.964667 7.351897 6.274557 25 C 7.810359 8.809219 9.052506 8.381435 7.380343 26 C 8.930992 9.965755 10.301872 9.698636 8.690057 27 C 10.150495 11.122304 11.366749 10.721608 9.768467 28 C 10.383729 11.254345 11.328013 10.592793 9.719232 29 C 9.443205 10.249890 10.209460 9.405233 8.572135 30 C 8.122268 8.986605 9.015258 8.227528 7.326576 31 C 11.740571 12.563002 12.574752 11.821491 10.999748 32 H 4.681332 4.777193 4.971350 4.923628 4.757698 33 H 4.033242 5.127073 6.056973 5.986681 5.063040 34 H 1.079101 2.123215 3.389754 3.843800 3.391025 35 H 3.388375 2.139210 1.084526 2.167361 3.379733 36 H 3.944284 4.863322 4.851978 3.891947 2.678764 37 H 7.254622 8.451219 9.125322 8.749275 7.655091 38 H 8.975679 10.078642 10.552839 10.035167 8.985259 39 H 11.031274 12.026981 12.331311 11.727444 10.763830 40 H 9.856136 10.565031 10.384194 9.518838 8.775196 41 H 7.454311 8.250879 8.166815 7.307627 6.443740 42 H 4.061335 5.011804 5.103530 4.177753 2.932276 43 H 4.392451 5.618052 6.104441 5.448474 4.159938 21 22 23 24 25 21 C 0.000000 22 C 1.382826 0.000000 23 C 3.793036 2.425034 0.000000 24 C 3.527406 2.222022 1.393115 0.000000 25 C 4.798575 3.597958 2.544307 1.468283 0.000000 26 C 6.015041 4.722030 3.012384 2.501616 1.397126 27 C 7.207961 5.974590 4.393093 3.767488 2.414540 28 C 7.398565 6.315926 5.202678 4.255386 2.787317 29 C 6.453389 5.531618 4.953049 3.747518 2.414461 30 C 5.091459 4.150599 3.779915 2.472142 1.397675 31 C 8.775957 7.728012 6.605692 5.683514 4.215462 32 H 6.484191 7.728417 9.833361 9.944572 11.271559 33 H 4.653199 5.332319 6.744768 7.321317 8.770742 34 H 3.867008 4.577252 6.213302 6.551026 7.915363 35 H 5.998911 7.045087 9.116416 8.856012 9.880033 36 H 1.080505 2.085884 4.455175 3.865676 4.915635 37 H 4.835817 3.483720 1.076972 2.223988 2.929047 38 H 6.196759 4.835500 2.706501 2.735155 2.157721 39 H 8.141761 6.862364 5.047390 4.641311 3.394985 40 H 6.931034 6.170200 5.894852 4.613006 3.395210 41 H 4.456868 3.756223 4.048089 2.657633 2.139977 42 H 2.695353 3.896861 6.108445 5.917586 7.108334 43 H 2.832605 3.576378 5.317494 5.502842 6.823000 26 27 28 29 30 26 C 0.000000 27 C 1.382035 0.000000 28 C 2.404001 1.397495 0.000000 29 C 2.783004 2.421319 1.397700 0.000000 30 C 2.410499 2.783389 2.404165 1.381727 0.000000 31 C 3.708796 2.445702 1.428146 2.448107 3.710288 32 H 12.435379 13.669019 13.850524 12.821038 11.501506 33 H 9.645800 10.994505 11.532415 10.818027 9.445476 34 H 8.921890 10.197384 10.571087 9.743366 8.401929 35 H 11.125243 12.142556 12.049071 10.913955 9.776230 36 H 6.239670 7.306165 7.292232 6.200659 4.906402 37 H 2.878592 4.208541 5.252178 5.286935 4.299236 38 H 1.080668 2.125146 3.377189 3.863582 3.396197 39 H 2.141969 1.080049 2.149792 3.398608 3.863415 40 H 3.863159 3.398522 2.149807 1.080178 2.141855 41 H 3.384334 3.863093 3.387746 2.141900 1.079801 42 H 8.305810 9.452743 9.564156 8.548787 7.265895 43 H 7.825855 9.078100 9.441938 8.634233 7.309183 31 32 33 34 35 31 C 0.000000 32 H 15.201166 0.000000 33 H 12.951882 4.152184 0.000000 34 H 11.955251 4.964252 3.560726 0.000000 35 H 13.251099 5.579641 7.024144 4.254083 0.000000 36 H 8.606783 6.629522 5.416629 4.505782 5.822570 37 H 6.582868 10.696237 7.375468 6.956325 10.033574 38 H 4.568866 12.464622 9.388433 8.837377 11.406378 39 H 2.663615 14.570581 11.724455 11.010639 13.108401 40 H 2.667043 13.135321 11.430811 10.256630 11.029500 41 H 4.586999 10.725046 8.990058 7.847389 8.914854 42 H 10.885325 4.574227 3.829846 4.517606 6.137535 43 H 10.816962 5.148439 2.784121 4.424753 7.181986 36 37 38 39 40 36 H 0.000000 37 H 5.529373 0.000000 38 H 6.592582 2.209894 0.000000 39 H 8.304798 4.652898 2.449318 0.000000 40 H 6.521689 6.307822 4.943704 4.288407 0.000000 41 H 4.095535 4.776704 4.284276 4.943136 2.476075 42 H 2.678932 7.081437 8.471511 10.381575 8.886888 43 H 3.385866 6.143138 7.773443 9.895063 9.165692 41 42 43 41 H 0.000000 42 H 6.528444 0.000000 43 H 6.793439 1.780319 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3366378 0.0584630 0.0557306 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.4821798054 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.4469338259 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-47478.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= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 217. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 1691 217. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 441. Iteration 1 A^-1*A deviation from orthogonality is 2.52D-15 for 1929 1813. Error on total polarization charges = 0.00602 SCF Done: E(RPW6B95D3) = -1756.79213802 A.U. after 5 cycles NFock= 5 Conv=0.22D-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 -0.000000588 -0.000000085 -0.000000175 2 9 -0.000000990 0.000001117 0.000000378 3 9 0.000000469 -0.000000152 0.000000025 4 8 -0.000000849 -0.000000087 -0.000000191 5 1 -0.000000914 0.000000217 -0.000000053 6 7 -0.000001404 -0.000000468 -0.000000565 7 7 -0.000000531 -0.000000555 -0.000000407 8 7 -0.000000731 -0.000000572 -0.000000453 9 7 0.000000343 -0.000000040 0.000000034 10 7 0.000002023 0.000000131 0.000000499 11 6 -0.000000869 -0.000000475 -0.000000450 12 6 -0.000001116 -0.000000522 -0.000000524 13 6 -0.000000406 -0.000000599 -0.000000390 14 6 -0.000000378 -0.000000109 -0.000000186 15 6 -0.000000296 0.000000182 0.000000090 16 6 -0.000000674 0.000000531 0.000000124 17 6 -0.000000630 0.000000833 0.000000290 18 6 -0.000000178 0.000000841 0.000000422 19 6 0.000000163 0.000000503 0.000000286 20 6 0.000000090 0.000000197 0.000000119 21 6 0.000000001 -0.000000137 -0.000000107 22 6 -0.000000042 -0.000000092 0.000000011 23 6 -0.000000230 -0.000000034 -0.000000107 24 6 0.000000240 -0.000000038 0.000000058 25 6 0.000000610 0.000000006 0.000000124 26 6 0.000000527 -0.000000015 0.000000073 27 6 0.000000869 0.000000013 0.000000206 28 6 0.000001347 0.000000064 0.000000321 29 6 0.000001456 0.000000099 0.000000348 30 6 0.000001094 0.000000022 0.000000236 31 6 0.000001715 0.000000110 0.000000455 32 1 -0.000000917 -0.000000451 -0.000000434 33 1 -0.000001391 -0.000000545 -0.000000583 34 1 -0.000001042 0.000000526 0.000000061 35 1 -0.000000136 0.000001095 0.000000559 36 1 0.000000358 -0.000000126 0.000000007 37 1 -0.000000422 -0.000000024 -0.000000112 38 1 0.000000152 -0.000000045 0.000000011 39 1 0.000000799 0.000000010 0.000000185 40 1 0.000001811 0.000000119 0.000000448 41 1 0.000001162 0.000000057 0.000000275 42 1 -0.000000018 -0.000000679 -0.000000373 43 1 -0.000000478 -0.000000826 -0.000000535 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002023 RMS 0.000000593 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 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= -3.55D-11 DEPred=-2.94D-12 R= 1.21D+01 Trust test= 1.21D+01 RLast= 6.44D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 0 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00118 0.00374 0.00562 0.00670 0.01092 Eigenvalues --- 0.01192 0.01448 0.01524 0.01620 0.01842 Eigenvalues --- 0.01854 0.01887 0.01987 0.02093 0.02122 Eigenvalues --- 0.02124 0.02156 0.02182 0.02189 0.02216 Eigenvalues --- 0.02229 0.02235 0.02254 0.02260 0.02309 Eigenvalues --- 0.02316 0.02379 0.02430 0.02508 0.02523 Eigenvalues --- 0.02589 0.03442 0.04340 0.05220 0.05444 Eigenvalues --- 0.05612 0.06220 0.06337 0.07063 0.07480 Eigenvalues --- 0.08066 0.08121 0.09301 0.12795 0.13340 Eigenvalues --- 0.15384 0.15740 0.15838 0.15917 0.15987 Eigenvalues --- 0.16002 0.16007 0.16011 0.16043 0.16127 Eigenvalues --- 0.16250 0.16658 0.19948 0.21680 0.22053 Eigenvalues --- 0.22840 0.23067 0.23343 0.23425 0.23656 Eigenvalues --- 0.23944 0.24360 0.24790 0.24909 0.24939 Eigenvalues --- 0.25208 0.25849 0.25875 0.26305 0.26692 Eigenvalues --- 0.27597 0.31336 0.33003 0.34352 0.34673 Eigenvalues --- 0.34937 0.35396 0.35500 0.35800 0.35862 Eigenvalues --- 0.35884 0.35951 0.35999 0.36098 0.36286 Eigenvalues --- 0.36454 0.36566 0.37041 0.38380 0.39857 Eigenvalues --- 0.40607 0.41202 0.41747 0.42306 0.43012 Eigenvalues --- 0.43751 0.44637 0.45067 0.46122 0.46270 Eigenvalues --- 0.46810 0.47257 0.47452 0.47828 0.49460 Eigenvalues --- 0.49959 0.51695 0.52344 0.52817 0.53536 Eigenvalues --- 0.53623 0.54434 0.54755 0.56347 0.57064 Eigenvalues --- 0.60987 0.67491 1.28703 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 133 132 131 130 129 128 127 126 125 124 RFO step: Lambda=-2.92563902D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.17850229D-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 3.34424 -0.00000 0.00000 -0.00000 -0.00000 3.34424 R2 3.19374 -0.00000 0.00000 -0.00000 -0.00000 3.19374 R3 2.53761 0.00000 0.00000 0.00000 0.00000 2.53761 R4 2.57882 0.00000 0.00000 0.00000 0.00000 2.57882 R5 1.82276 0.00000 0.00000 0.00000 0.00000 1.82276 R6 2.66387 0.00000 0.00000 0.00000 0.00000 2.66387 R7 2.56532 -0.00000 0.00000 0.00000 0.00000 2.56532 R8 2.48643 0.00000 0.00000 0.00000 0.00000 2.48643 R9 2.55376 0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48837 -0.00000 0.00000 -0.00000 -0.00000 2.48837 R11 2.54294 -0.00000 0.00000 -0.00000 -0.00000 2.54294 R12 2.71707 0.00000 0.00000 0.00000 0.00000 2.71707 R13 2.52435 -0.00000 0.00000 -0.00000 -0.00000 2.52435 R14 2.53347 -0.00000 0.00000 0.00000 0.00000 2.53347 R15 2.18966 -0.00000 0.00000 -0.00000 -0.00000 2.18966 R16 2.03527 -0.00000 0.00000 0.00000 0.00000 2.03527 R17 2.03345 0.00000 0.00000 0.00000 0.00000 2.03345 R18 2.91675 0.00000 0.00000 -0.00000 -0.00000 2.91675 R19 2.04768 0.00000 0.00000 0.00000 0.00000 2.04768 R20 2.05702 0.00000 0.00000 0.00000 0.00000 2.05702 R21 2.95420 -0.00000 0.00000 -0.00000 -0.00000 2.95420 R22 2.77511 -0.00000 0.00000 -0.00000 -0.00000 2.77511 R23 2.63483 0.00000 0.00000 0.00000 0.00000 2.63483 R24 2.62753 -0.00000 0.00000 0.00000 0.00000 2.62753 R25 2.61390 0.00000 0.00000 -0.00000 -0.00000 2.61390 R26 2.03921 0.00000 0.00000 0.00000 0.00000 2.03921 R27 2.63618 -0.00000 0.00000 0.00000 0.00000 2.63618 R28 2.59433 -0.00000 0.00000 -0.00000 -0.00000 2.59433 R29 2.04946 -0.00000 0.00000 0.00000 0.00000 2.04946 R30 2.57046 0.00000 0.00000 -0.00000 -0.00000 2.57046 R31 2.61316 0.00000 0.00000 0.00000 0.00000 2.61316 R32 2.04186 0.00000 0.00000 0.00000 0.00000 2.04186 R33 2.63261 0.00000 0.00000 0.00000 0.00000 2.63261 R34 2.03518 -0.00000 0.00000 -0.00000 -0.00000 2.03518 R35 2.77465 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-0.00000 0.00000 0.00000 0.00000 1.95894 A9 2.01197 -0.00000 0.00000 -0.00000 -0.00000 2.01197 A10 2.15007 -0.00000 0.00000 -0.00000 -0.00000 2.15007 A11 2.12112 0.00000 0.00000 0.00000 0.00000 2.12112 A12 1.92524 0.00000 0.00000 0.00000 0.00000 1.92524 A13 2.21875 -0.00000 0.00000 0.00000 0.00000 2.21875 A14 2.13919 -0.00000 0.00000 -0.00000 -0.00000 2.13919 A15 1.93450 0.00000 0.00000 0.00000 0.00000 1.93450 A16 1.87756 -0.00000 0.00000 -0.00000 -0.00000 1.87756 A17 1.91910 -0.00000 0.00000 0.00000 0.00000 1.91910 A18 1.92570 -0.00000 0.00000 0.00000 0.00000 1.92570 A19 1.88581 -0.00000 0.00000 0.00000 0.00000 1.88581 A20 1.92151 0.00000 0.00000 -0.00000 -0.00000 1.92151 A21 1.83263 0.00000 0.00000 0.00000 0.00000 1.83263 A22 1.94308 0.00000 0.00000 0.00000 0.00000 1.94308 A23 1.95931 -0.00000 0.00000 -0.00000 -0.00000 1.95931 A24 1.91532 -0.00000 0.00000 0.00000 0.00000 1.91532 A25 1.97051 0.00000 0.00000 0.00000 0.00000 1.97051 A26 1.84494 0.00000 0.00000 -0.00000 -0.00000 1.84494 A27 2.09276 0.00000 0.00000 0.00000 0.00000 2.09276 A28 2.11351 -0.00000 0.00000 -0.00000 -0.00000 2.11351 A29 2.07288 -0.00000 0.00000 -0.00000 -0.00000 2.07288 A30 2.07531 -0.00000 0.00000 0.00000 0.00000 2.07531 A31 2.13493 0.00000 0.00000 -0.00000 -0.00000 2.13493 A32 2.07045 -0.00000 0.00000 0.00000 0.00000 2.07045 A33 2.06678 -0.00000 0.00000 0.00000 0.00000 2.06678 A34 2.08972 0.00000 0.00000 0.00000 0.00000 2.08972 A35 2.12474 -0.00000 0.00000 -0.00000 -0.00000 2.12474 A36 2.05626 0.00000 0.00000 0.00000 0.00000 2.05626 A37 2.07205 -0.00000 0.00000 -0.00000 -0.00000 2.07205 A38 2.15264 0.00000 0.00000 0.00000 0.00000 2.15264 A39 2.11738 -0.00000 0.00000 -0.00000 -0.00000 2.11738 A40 2.05698 -0.00000 0.00000 -0.00000 -0.00000 2.05698 A41 2.11133 0.00000 0.00000 0.00000 0.00000 2.11133 A42 2.11337 0.00000 0.00000 0.00000 0.00000 2.11337 A43 2.22921 -0.00000 0.00000 -0.00000 -0.00000 2.22921 A44 2.04357 0.00000 0.00000 0.00000 0.00000 2.04357 A45 2.01020 0.00000 0.00000 0.00000 0.00000 2.01020 A46 1.96628 0.00000 0.00000 0.00000 0.00000 1.96628 A47 2.19193 -0.00000 0.00000 -0.00000 -0.00000 2.19193 A48 2.12377 0.00000 0.00000 0.00000 0.00000 2.12377 A49 1.94758 0.00000 0.00000 0.00000 0.00000 1.94758 A50 2.10236 -0.00000 0.00000 -0.00000 -0.00000 2.10236 A51 2.23321 -0.00000 0.00000 0.00000 0.00000 2.23321 A52 1.99908 -0.00000 0.00000 -0.00000 -0.00000 1.99908 A53 2.09328 -0.00000 0.00000 -0.00000 -0.00000 2.09328 A54 2.19076 0.00000 0.00000 0.00000 0.00000 2.19076 A55 2.12246 -0.00000 0.00000 0.00000 0.00000 2.12246 A56 2.08037 -0.00000 0.00000 -0.00000 -0.00000 2.08037 A57 2.08036 0.00000 0.00000 -0.00000 -0.00000 2.08036 A58 2.10554 0.00000 0.00000 0.00000 0.00000 2.10554 A59 2.10442 0.00000 0.00000 0.00000 0.00000 2.10442 A60 2.07321 -0.00000 0.00000 -0.00000 -0.00000 2.07321 A61 2.08986 0.00000 0.00000 0.00000 0.00000 2.08986 A62 2.10170 -0.00000 0.00000 -0.00000 -0.00000 2.10170 A63 2.09162 -0.00000 0.00000 0.00000 0.00000 2.09162 A64 2.09527 -0.00000 0.00000 -0.00000 -0.00000 2.09527 A65 2.09238 0.00000 0.00000 0.00000 0.00000 2.09238 A66 2.09554 0.00000 0.00000 0.00000 0.00000 2.09554 A67 2.09022 -0.00000 0.00000 -0.00000 -0.00000 2.09022 A68 2.09117 0.00000 0.00000 0.00000 0.00000 2.09117 A69 2.10179 0.00000 0.00000 -0.00000 -0.00000 2.10179 A70 2.10512 0.00000 0.00000 0.00000 0.00000 2.10512 A71 2.07568 0.00000 0.00000 -0.00000 -0.00000 2.07568 A72 2.10239 -0.00000 0.00000 -0.00000 -0.00000 2.10239 A73 3.14039 0.00000 0.00000 0.00000 0.00000 3.14039 A74 3.14133 -0.00000 0.00000 -0.00000 -0.00000 3.14133 D1 -0.00331 0.00000 0.00000 0.00000 0.00000 -0.00331 D2 3.08612 0.00000 0.00000 0.00000 0.00000 3.08612 D3 -0.00231 -0.00000 0.00000 0.00000 0.00000 -0.00231 D4 3.13036 -0.00000 0.00000 0.00000 0.00000 3.13036 D5 -2.86311 -0.00000 0.00000 -0.00000 -0.00000 -2.86312 D6 -0.79163 -0.00000 0.00000 -0.00000 -0.00000 -0.79163 D7 1.27286 -0.00000 0.00000 -0.00000 -0.00000 1.27285 D8 0.00409 -0.00000 0.00000 -0.00000 -0.00000 0.00408 D9 3.13865 -0.00000 0.00000 -0.00000 -0.00000 3.13865 D10 -0.01312 0.00000 0.00000 0.00000 0.00000 -0.01312 D11 3.13016 0.00000 0.00000 0.00000 0.00000 3.13016 D12 -0.01427 0.00000 0.00000 0.00000 0.00000 -0.01427 D13 -3.02741 -0.00000 0.00000 -0.00000 -0.00000 -3.02741 D14 0.00631 0.00000 0.00000 0.00000 0.00000 0.00631 D15 -3.12838 -0.00000 0.00000 -0.00000 -0.00000 -3.12838 D16 0.01816 -0.00000 0.00000 -0.00000 -0.00000 0.01816 D17 -3.12503 -0.00000 0.00000 -0.00000 -0.00000 -3.12503 D18 3.01664 -0.00000 0.00000 0.00000 0.00000 3.01664 D19 -0.12655 0.00000 0.00000 0.00000 0.00000 -0.12655 D20 1.74106 -0.00000 0.00000 0.00000 0.00000 1.74106 D21 -0.36561 0.00000 0.00000 0.00000 0.00000 -0.36561 D22 -2.45820 0.00000 0.00000 0.00000 0.00000 -2.45820 D23 -1.24411 -0.00000 0.00000 -0.00000 -0.00000 -1.24411 D24 2.93240 -0.00000 0.00000 -0.00000 -0.00000 2.93240 D25 0.83981 0.00000 0.00000 -0.00000 -0.00000 0.83981 D26 0.00822 -0.00000 0.00000 -0.00000 -0.00000 0.00822 D27 -3.08352 -0.00000 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0.08882 D46 -3.02962 -0.00000 0.00000 -0.00000 -0.00000 -3.02962 D47 -1.97871 -0.00000 0.00000 -0.00000 -0.00000 -1.97871 D48 1.18604 -0.00000 0.00000 -0.00000 -0.00000 1.18604 D49 2.21045 -0.00000 0.00000 -0.00000 -0.00000 2.21045 D50 -0.90800 -0.00000 0.00000 -0.00000 -0.00000 -0.90800 D51 -3.07612 -0.00000 0.00000 -0.00000 -0.00000 -3.07612 D52 -0.01163 0.00000 0.00000 0.00000 0.00000 -0.01163 D53 -0.02989 -0.00000 0.00000 -0.00000 -0.00000 -0.02989 D54 3.03459 -0.00000 0.00000 0.00000 0.00000 3.03459 D55 0.05172 0.00000 0.00000 0.00000 0.00000 0.05172 D56 3.13505 0.00000 0.00000 0.00000 0.00000 3.13505 D57 -2.99332 0.00000 0.00000 0.00000 0.00000 -2.99332 D58 0.09000 0.00000 0.00000 0.00000 0.00000 0.09000 D59 3.13999 0.00000 0.00000 -0.00000 -0.00000 3.13999 D60 -0.06866 0.00000 0.00000 -0.00000 -0.00000 -0.06866 D61 0.07263 -0.00000 0.00000 -0.00000 -0.00000 0.07263 D62 -3.13603 -0.00000 0.00000 -0.00000 -0.00000 -3.13603 D63 -3.10264 0.00000 0.00000 0.00000 0.00000 -3.10264 D64 0.10828 0.00000 0.00000 0.00000 0.00000 0.10828 D65 0.10687 0.00000 0.00000 0.00000 0.00000 0.10687 D66 -2.96539 0.00000 0.00000 0.00000 0.00000 -2.96539 D67 -0.04617 -0.00000 0.00000 -0.00000 -0.00000 -0.04617 D68 3.02264 -0.00000 0.00000 -0.00000 -0.00000 3.02264 D69 3.03001 -0.00000 0.00000 -0.00000 -0.00000 3.03001 D70 -0.05150 0.00000 0.00000 -0.00000 -0.00000 -0.05150 D71 0.09394 -0.00000 0.00000 -0.00000 -0.00000 0.09394 D72 -3.10423 -0.00000 0.00000 0.00000 0.00000 -3.10423 D73 -3.07043 -0.00000 0.00000 -0.00000 -0.00000 -3.07043 D74 0.01459 -0.00000 0.00000 0.00000 0.00000 0.01459 D75 0.00763 0.00000 0.00000 -0.00000 -0.00000 0.00762 D76 3.13737 -0.00000 0.00000 0.00000 0.00000 3.13738 D77 -3.12421 0.00000 0.00000 -0.00000 -0.00000 -3.12421 D78 0.00554 -0.00000 0.00000 -0.00000 -0.00000 0.00554 D79 -3.06105 -0.00000 0.00000 -0.00002 -0.00002 -3.06107 D80 0.08039 -0.00000 0.00000 -0.00002 -0.00002 0.08037 D81 0.09297 -0.00000 0.00000 -0.00002 -0.00002 0.09295 D82 -3.04877 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-0.00000 -0.00000 -3.14100 D101 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D102 -0.00054 0.00000 0.00000 0.00000 0.00000 -0.00054 D103 0.00073 -0.00000 0.00000 -0.00000 -0.00000 0.00073 D104 3.14114 0.00000 0.00000 -0.00000 -0.00000 3.14114 D105 -3.14003 -0.00000 0.00000 -0.00000 -0.00000 -3.14003 D106 0.00038 0.00000 0.00000 -0.00000 -0.00000 0.00038 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=-1.700254D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230424 5.330084 7.763597 2 9 0 -0.203582 7.355429 1.467819 3 9 0 3.054934 10.102380 4.835539 4 8 0 2.795746 5.892481 5.092401 5 1 0 1.848586 5.713661 5.056491 6 7 0 4.825375 6.250012 1.486282 7 7 0 4.794778 8.246446 2.543002 8 7 0 4.713263 7.233243 3.433529 9 7 0 1.924307 7.702738 8.770838 10 7 0 -0.168176 9.200036 15.905341 11 6 0 4.864256 7.603939 1.395707 12 6 0 4.719670 6.055154 2.783236 13 6 0 4.478087 7.503269 4.826038 14 6 0 2.992693 7.285280 5.184378 15 6 0 2.086294 8.055939 4.170265 16 6 0 1.291248 7.347092 3.270551 17 6 0 0.557312 8.048032 2.330703 18 6 0 0.529598 9.442642 2.312422 19 6 0 1.357715 10.111254 3.179560 20 6 0 2.140999 9.441472 4.067297 21 6 0 2.641613 7.810411 6.510102 22 6 0 2.259319 7.094469 7.629693 23 6 0 1.765550 5.490817 9.380487 24 6 0 1.654980 6.829082 9.751420 25 6 0 1.266452 7.316553 11.080808 26 6 0 1.070455 6.442317 12.152842 27 6 0 0.701232 6.922705 13.394985 28 6 0 0.523251 8.296112 13.582259 29 6 0 0.719718 9.179047 12.516711 30 6 0 1.088512 8.688658 11.278697 31 6 0 0.141665 8.795878 14.864533 32 1 0 4.952239 8.129955 0.460008 33 1 0 4.647785 5.110996 3.294407 34 1 0 1.281011 6.268621 3.235138 35 1 0 -0.185324 9.941261 1.667083 36 1 0 2.660965 8.883477 6.635186 37 1 0 1.585630 4.618594 9.986065 38 1 0 1.211400 5.378265 12.027258 39 1 0 0.551797 6.243775 14.221562 40 1 0 0.581638 10.239933 12.665841 41 1 0 1.242861 9.360576 10.447629 42 1 0 4.763425 8.531821 5.012634 43 1 0 5.075301 6.832096 5.440654 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.047214 0.000000 3 F 5.659342 5.431870 0.000000 4 O 2.787681 4.926843 4.225684 0.000000 5 H 2.760680 4.448074 4.556858 0.964561 0.000000 6 N 6.854541 5.149048 5.403029 4.153471 4.679246 7 N 6.506589 5.189753 3.424511 4.004587 4.627384 8 N 5.341909 5.296632 3.598282 2.868165 3.626225 9 N 2.595714 7.614632 4.745858 4.191340 4.214088 10 N 9.328333 14.554926 11.564738 11.689500 11.572367 11 C 7.256550 5.074439 4.620422 4.568738 5.105757 12 C 5.614808 5.259225 4.833563 3.010015 3.677966 13 C 4.289986 5.763464 2.963247 2.344325 3.189057 14 C 3.325090 4.902439 2.839298 1.409658 1.948159 15 C 4.512549 3.610743 2.359825 2.456462 2.515585 16 C 5.013765 2.341886 3.626484 2.774625 2.483607 17 C 6.301022 1.342844 4.090558 4.157398 3.813999 18 C 7.037134 2.367988 3.630247 5.046519 4.814036 19 C 6.680914 3.600317 2.371265 4.850251 4.806522 20 C 5.529389 4.075037 1.364651 3.751648 3.867892 21 C 2.809333 5.807475 2.868469 2.389997 2.671748 22 C 1.769695 6.640984 4.181845 2.858387 2.949017 23 C 1.690052 8.364483 6.601937 4.428354 4.330531 24 C 2.555302 8.505841 6.069615 4.887230 4.829493 25 C 3.984870 9.724817 7.068443 6.342534 6.261034 26 C 4.674190 10.799382 8.418856 7.288948 7.175975 27 C 6.048752 11.969262 9.429441 8.624456 8.503452 28 C 6.750450 12.172626 9.283163 9.111495 9.006346 29 C 6.299908 11.236374 8.081224 8.380441 8.302899 30 C 4.993987 9.985005 6.883291 7.000250 6.938600 31 C 8.173000 13.478354 10.524961 10.534155 10.421676 32 H 8.281907 5.310185 5.160960 5.578156 6.049694 33 H 5.085794 5.648864 5.461335 2.696953 3.362092 34 H 4.721142 2.551192 4.517277 2.425970 1.986819 35 H 8.016625 2.593563 4.534792 6.083765 5.787700 36 H 3.753036 6.102642 2.208996 3.368145 3.633176 37 H 2.421021 9.124257 7.665421 5.199530 5.056582 38 H 4.384009 10.835733 8.799813 7.132097 7.007859 39 H 6.734830 12.824365 10.452366 9.407459 9.271527 40 H 7.131417 11.590196 8.212779 9.008862 8.943965 41 H 4.942082 9.313957 5.943857 6.566399 6.536916 42 H 4.922907 6.214561 2.327436 3.293059 4.054656 43 H 3.968051 6.627511 3.891376 2.490086 3.436593 6 7 8 9 10 6 N 0.000000 7 N 2.259058 0.000000 8 N 2.184281 1.351394 0.000000 9 N 7.974419 6.879038 6.040328 0.000000 10 N 15.541797 14.286090 13.536721 7.584294 0.000000 11 C 1.357510 1.316787 2.076760 7.940127 15.440284 12 C 1.315764 2.205701 1.345666 6.810284 14.351688 13 C 3.584025 2.421747 1.437812 4.703512 12.133331 14 C 4.255163 3.338894 2.455308 3.765424 11.340037 15 C 4.238832 3.165464 2.849662 4.616954 12.004316 16 C 4.108194 3.689565 3.427785 5.548009 12.853063 17 C 4.707683 4.247418 4.376303 6.592665 13.642735 18 C 5.415634 4.435742 4.862239 6.832541 13.612979 19 C 5.459033 3.961832 4.427996 6.114276 12.849287 20 C 4.904378 3.285438 3.448837 5.019307 12.063576 21 C 5.695825 4.534769 3.753685 2.374247 9.904367 22 C 6.711129 5.799141 4.863012 1.335828 8.877640 23 C 8.500435 7.970002 6.862315 2.299885 7.750569 24 C 8.871259 7.989277 7.030802 1.340654 6.842227 25 C 10.288750 9.284822 8.388583 2.432668 5.374177 26 C 11.309815 10.463006 9.482722 3.708864 4.818763 27 C 12.620550 11.673686 10.743530 4.846349 3.499142 28 C 13.000286 11.836959 11.030983 5.046268 2.586864 29 C 12.128728 10.814377 10.111318 4.202629 3.503085 30 C 10.761158 9.499701 8.763772 2.821338 4.821474 31 C 14.401256 13.182316 12.410044 6.442506 1.158718 32 H 2.145581 2.092183 3.114969 8.855551 16.307116 33 H 2.144345 3.227579 2.127810 6.642722 14.104942 34 H 3.952387 4.091138 3.570743 5.754520 13.085388 35 H 6.226163 5.333015 5.869399 7.741115 14.257548 36 H 6.175032 4.658856 4.145576 2.549082 9.697424 37 H 9.241417 8.880267 7.717137 3.332180 7.687865 38 H 11.177341 10.536517 9.463412 4.063950 5.616822 39 H 13.433201 12.585800 11.605107 5.807129 3.477492 40 H 12.606003 11.144344 10.552066 4.838509 3.483958 41 H 10.139811 8.737307 8.109675 2.454470 5.639452 42 H 4.200672 2.486263 2.045090 4.782475 11.975737 43 H 4.004790 3.236583 2.078591 4.666573 11.941979 11 12 13 14 15 11 C 0.000000 12 C 2.084437 0.000000 13 C 3.453467 2.515639 0.000000 14 C 4.237725 3.203302 1.543477 0.000000 15 C 3.952157 3.586315 2.540896 1.563297 0.000000 16 C 4.043192 3.696033 3.549630 2.561537 1.394291 17 C 4.429582 4.636979 4.679309 3.828358 2.392036 18 C 4.796921 5.408645 5.066556 4.355362 2.792459 19 C 4.665253 5.283158 4.387390 3.831263 2.395129 20 C 4.234388 4.445841 3.129584 2.573405 1.390431 21 C 5.580305 4.613976 2.510586 1.468524 2.417333 22 C 6.775532 5.533683 3.598684 2.560042 3.594718 23 C 8.821790 7.250450 5.670170 4.725814 5.816283 24 C 8.984308 7.651593 5.716978 4.780739 5.730663 25 C 10.335761 9.075547 7.033605 6.144004 6.998174 26 C 11.465524 10.062613 8.149823 7.277711 8.207145 27 C 12.719179 11.380233 9.382352 8.532077 9.396705 28 C 12.955132 11.800454 9.640576 8.811602 9.543920 29 C 11.972255 10.977198 8.722386 7.906699 8.531827 30 C 10.635146 9.606951 7.384522 6.537285 7.205949 31 C 14.322460 13.207098 11.011211 10.203709 10.894790 32 H 1.077018 3.123504 4.436190 5.183914 4.688830 33 H 3.141129 1.076057 2.845640 3.322474 4.000132 34 H 4.243374 3.474789 3.778441 2.786214 2.171969 35 H 5.570904 6.356618 6.137605 5.433727 3.870479 36 H 5.826135 5.203383 2.912030 2.183832 2.662874 37 H 9.667261 7.985403 6.581302 5.669854 6.774182 38 H 11.459793 9.910504 8.188068 7.323573 8.346719 39 H 13.599629 12.175469 10.260504 9.418780 10.327981 40 H 12.341199 11.502242 9.172467 8.397348 8.899923 41 H 9.906441 9.041954 6.746744 5.922042 6.466742 42 H 3.735410 3.332568 1.083584 2.172291 2.846590 43 H 4.123334 2.791413 1.088527 2.146697 3.470712 16 17 18 19 20 16 C 0.000000 17 C 1.383217 0.000000 18 C 2.426819 1.395005 0.000000 19 C 2.766458 2.370251 1.372861 0.000000 20 C 2.396520 2.732306 2.382478 1.360228 0.000000 21 C 3.540175 4.676339 4.974465 4.246738 2.979642 22 C 4.472482 5.646715 6.064587 5.451382 4.267679 23 C 6.403284 7.595962 8.191584 7.743789 6.631639 24 C 6.511704 7.599852 7.964664 7.351895 6.274556 25 C 7.810356 8.809215 9.052503 8.381432 7.380342 26 C 8.930983 9.965743 10.301861 9.698629 8.690053 27 C 10.150487 11.122293 11.366739 10.721601 9.768464 28 C 10.383726 11.254341 11.328009 10.592791 9.719231 29 C 9.443208 10.249894 10.209464 9.405235 8.572136 30 C 8.122272 8.986610 9.015263 8.227531 7.326578 31 C 11.740568 12.562998 12.574748 11.821488 10.999747 32 H 4.681334 4.777195 4.971351 4.923628 4.757697 33 H 4.033242 5.127073 6.056973 5.986680 5.063039 34 H 1.079101 2.123215 3.389754 3.843801 3.391025 35 H 3.388375 2.139210 1.084526 2.167361 3.379733 36 H 3.944283 4.863321 4.851977 3.891946 2.678764 37 H 7.254619 8.451216 9.125319 8.749273 7.655090 38 H 8.975666 10.078624 10.552822 10.035156 8.985254 39 H 11.031262 12.026965 12.331296 11.727434 10.763825 40 H 9.856143 10.565041 10.384203 9.518844 8.775198 41 H 7.454321 8.250893 8.166828 7.307636 6.443744 42 H 4.061336 5.011804 5.103530 4.177753 2.932276 43 H 4.392452 5.618053 6.104441 5.448474 4.159938 21 22 23 24 25 21 C 0.000000 22 C 1.382826 0.000000 23 C 3.793035 2.425034 0.000000 24 C 3.527406 2.222022 1.393115 0.000000 25 C 4.798575 3.597958 2.544308 1.468283 0.000000 26 C 6.015042 4.722031 3.012384 2.501616 1.397126 27 C 7.207962 5.974591 4.393093 3.767489 2.414540 28 C 7.398565 6.315926 5.202678 4.255386 2.787317 29 C 6.453387 5.531617 4.953050 3.747518 2.414461 30 C 5.091457 4.150597 3.779916 2.472142 1.397675 31 C 8.775956 7.728012 6.605693 5.683515 4.215462 32 H 6.484191 7.728417 9.833361 9.944573 11.271559 33 H 4.653199 5.332320 6.744770 7.321319 8.770743 34 H 3.867007 4.577250 6.213298 6.551023 7.915359 35 H 5.998910 7.045084 9.116412 8.856008 9.880028 36 H 1.080505 2.085884 4.455175 3.865677 4.915635 37 H 4.835816 3.483720 1.076972 2.223989 2.929048 38 H 6.196762 4.835501 2.706501 2.735155 2.157721 39 H 8.141763 6.862365 5.047390 4.641311 3.394985 40 H 6.931032 6.170199 5.894854 4.613006 3.395210 41 H 4.456865 3.756221 4.048090 2.657633 2.139977 42 H 2.695353 3.896861 6.108445 5.917587 7.108335 43 H 2.832606 3.576379 5.317496 5.502845 6.823003 26 27 28 29 30 26 C 0.000000 27 C 1.382035 0.000000 28 C 2.404001 1.397495 0.000000 29 C 2.783004 2.421319 1.397700 0.000000 30 C 2.410499 2.783389 2.404165 1.381727 0.000000 31 C 3.708796 2.445703 1.428146 2.448107 3.710288 32 H 12.435383 13.669022 13.850524 12.821035 11.501503 33 H 9.645806 10.994510 11.532416 10.818024 9.445474 34 H 8.921880 10.197375 10.571084 9.743369 8.401933 35 H 11.125229 12.142542 12.049066 10.913959 9.776236 36 H 6.239672 7.306166 7.292231 6.200657 4.906399 37 H 2.878592 4.208542 5.252180 5.286938 4.299238 38 H 1.080668 2.125146 3.377189 3.863581 3.396197 39 H 2.141969 1.080049 2.149792 3.398608 3.863415 40 H 3.863159 3.398522 2.149807 1.080178 2.141855 41 H 3.384334 3.863093 3.387746 2.141899 1.079801 42 H 8.305819 9.452750 9.564157 8.548780 7.265888 43 H 7.825866 9.078109 9.441939 8.634227 7.309176 31 32 33 34 35 31 C 0.000000 32 H 15.201165 0.000000 33 H 12.951884 4.152184 0.000000 34 H 11.955248 4.964255 3.560727 0.000000 35 H 13.251094 5.579643 7.024144 4.254083 0.000000 36 H 8.606782 6.629522 5.416629 4.505782 5.822569 37 H 6.582871 10.696237 7.375469 6.956321 10.033570 38 H 4.568866 12.464628 9.388443 8.837362 11.406358 39 H 2.663615 14.570585 11.724463 11.010626 13.108382 40 H 2.667043 13.135316 11.430806 10.256637 11.029511 41 H 4.586999 10.725041 8.990052 7.847399 8.914869 42 H 10.885325 4.574227 3.829846 4.517607 6.137535 43 H 10.816963 5.148439 2.784122 4.424754 7.181986 36 37 38 39 40 36 H 0.000000 37 H 5.529373 0.000000 38 H 6.592586 2.209891 0.000000 39 H 8.304801 4.652898 2.449317 0.000000 40 H 6.521685 6.307825 4.943704 4.288407 0.000000 41 H 4.095530 4.776707 4.284276 4.943136 2.476075 42 H 2.678932 7.081437 8.471526 10.381586 8.886876 43 H 3.385866 6.143139 7.773462 9.895077 9.165680 41 42 43 41 H 0.000000 42 H 6.528428 0.000000 43 H 6.793424 1.780319 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3366377 0.0584630 0.0557307 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.4822533762 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.4470073969 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-47478.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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2158. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2154 415. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2158. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 2856 2041. Error on total polarization charges = 0.00602 SCF Done: E(RPW6B95D3) = -1756.79213802 A.U. after 5 cycles NFock= 5 Conv=0.52D-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 -0.000000562 -0.000000075 -0.000000162 2 9 -0.000000990 0.000001124 0.000000387 3 9 0.000000427 -0.000000138 0.000000012 4 8 -0.000000836 -0.000000069 -0.000000247 5 1 -0.000000904 0.000000231 -0.000000089 6 7 -0.000001290 -0.000000480 -0.000000519 7 7 -0.000000521 -0.000000526 -0.000000394 8 7 -0.000000670 -0.000000572 -0.000000449 9 7 0.000000353 -0.000000049 0.000000055 10 7 0.000002024 0.000000129 0.000000507 11 6 -0.000000963 -0.000000490 -0.000000457 12 6 -0.000001229 -0.000000540 -0.000000544 13 6 -0.000000359 -0.000000591 -0.000000398 14 6 -0.000000390 -0.000000169 -0.000000148 15 6 -0.000000331 0.000000239 0.000000009 16 6 -0.000000701 0.000000520 0.000000136 17 6 -0.000000616 0.000000812 0.000000311 18 6 -0.000000182 0.000000835 0.000000393 19 6 0.000000183 0.000000479 0.000000327 20 6 0.000000118 0.000000217 0.000000129 21 6 0.000000006 -0.000000107 -0.000000041 22 6 -0.000000029 -0.000000075 -0.000000098 23 6 -0.000000266 -0.000000049 -0.000000045 24 6 0.000000232 -0.000000035 0.000000027 25 6 0.000000619 -0.000000000 0.000000140 26 6 0.000000511 -0.000000005 0.000000137 27 6 0.000000888 0.000000038 0.000000197 28 6 0.000001346 0.000000071 0.000000329 29 6 0.000001439 0.000000058 0.000000357 30 6 0.000001074 0.000000065 0.000000272 31 6 0.000001729 0.000000091 0.000000385 32 1 -0.000000910 -0.000000446 -0.000000429 33 1 -0.000001396 -0.000000542 -0.000000588 34 1 -0.000001034 0.000000531 0.000000058 35 1 -0.000000134 0.000001103 0.000000553 36 1 0.000000369 -0.000000149 0.000000003 37 1 -0.000000428 -0.000000030 -0.000000096 38 1 0.000000166 -0.000000047 0.000000009 39 1 0.000000808 0.000000019 0.000000175 40 1 0.000001807 0.000000105 0.000000443 41 1 0.000001153 0.000000050 0.000000273 42 1 -0.000000021 -0.000000710 -0.000000373 43 1 -0.000000494 -0.000000824 -0.000000546 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002024 RMS 0.000000593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000059 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= 3.73D-11 DEPred=-1.70D-12 R=-2.19D+01 Trust test=-2.19D+01 RLast= 4.86D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 0 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00118 0.00374 0.00562 0.00670 0.01092 Eigenvalues --- 0.01192 0.01448 0.01524 0.01620 0.01842 Eigenvalues --- 0.01854 0.01887 0.01987 0.02093 0.02122 Eigenvalues --- 0.02124 0.02156 0.02182 0.02189 0.02216 Eigenvalues --- 0.02229 0.02235 0.02254 0.02260 0.02309 Eigenvalues --- 0.02316 0.02379 0.02430 0.02508 0.02523 Eigenvalues --- 0.02589 0.03442 0.04340 0.05220 0.05444 Eigenvalues --- 0.05612 0.06220 0.06337 0.07063 0.07480 Eigenvalues --- 0.08066 0.08121 0.09301 0.12795 0.13340 Eigenvalues --- 0.15384 0.15740 0.15838 0.15917 0.15987 Eigenvalues --- 0.16002 0.16007 0.16011 0.16043 0.16127 Eigenvalues --- 0.16250 0.16658 0.19948 0.21680 0.22053 Eigenvalues --- 0.22840 0.23067 0.23343 0.23425 0.23656 Eigenvalues --- 0.23944 0.24360 0.24790 0.24909 0.24939 Eigenvalues --- 0.25208 0.25849 0.25875 0.26305 0.26692 Eigenvalues --- 0.27597 0.31336 0.33003 0.34352 0.34673 Eigenvalues --- 0.34937 0.35396 0.35500 0.35800 0.35862 Eigenvalues --- 0.35884 0.35951 0.35999 0.36098 0.36286 Eigenvalues --- 0.36454 0.36566 0.37041 0.38380 0.39857 Eigenvalues --- 0.40607 0.41202 0.41747 0.42306 0.43012 Eigenvalues --- 0.43751 0.44637 0.45067 0.46122 0.46270 Eigenvalues --- 0.46810 0.47257 0.47452 0.47828 0.49460 Eigenvalues --- 0.49959 0.51695 0.52344 0.52817 0.53536 Eigenvalues --- 0.53623 0.54434 0.54755 0.56347 0.57064 Eigenvalues --- 0.60987 0.67491 1.28703 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 134 133 132 131 130 129 128 127 126 125 RFO step: Lambda=-2.41026101D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.17850229D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001415 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34424 0.00000 0.00000 0.00000 0.00000 3.34424 R2 3.19374 0.00000 0.00000 0.00000 0.00000 3.19374 R3 2.53761 -0.00000 0.00000 -0.00000 -0.00000 2.53761 R4 2.57882 -0.00000 0.00000 -0.00000 -0.00000 2.57882 R5 1.82276 -0.00000 0.00000 -0.00000 -0.00000 1.82276 R6 2.66387 -0.00000 0.00000 -0.00000 -0.00000 2.66387 R7 2.56532 0.00000 0.00000 -0.00000 -0.00000 2.56532 R8 2.48643 -0.00000 0.00000 -0.00000 -0.00000 2.48643 R9 2.55376 -0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48837 0.00000 0.00000 0.00000 0.00000 2.48837 R11 2.54294 0.00000 0.00000 0.00000 0.00000 2.54294 R12 2.71707 -0.00000 0.00000 -0.00000 -0.00000 2.71707 R13 2.52435 0.00000 0.00000 0.00000 0.00000 2.52435 R14 2.53347 0.00000 0.00000 -0.00000 -0.00000 2.53347 R15 2.18966 0.00000 0.00000 0.00000 0.00000 2.18966 R16 2.03527 -0.00000 0.00000 -0.00000 -0.00000 2.03527 R17 2.03345 -0.00000 0.00000 -0.00000 -0.00000 2.03345 R18 2.91675 -0.00000 0.00000 0.00000 0.00000 2.91675 R19 2.04768 -0.00000 0.00000 -0.00000 -0.00000 2.04768 R20 2.05702 -0.00000 0.00000 -0.00000 -0.00000 2.05702 R21 2.95420 0.00000 0.00000 0.00000 0.00000 2.95420 R22 2.77511 0.00000 0.00000 0.00000 0.00000 2.77511 R23 2.63483 -0.00000 0.00000 -0.00000 -0.00000 2.63483 R24 2.62753 0.00000 0.00000 -0.00000 -0.00000 2.62753 R25 2.61390 -0.00000 0.00000 0.00000 0.00000 2.61390 R26 2.03921 -0.00000 0.00000 -0.00000 -0.00000 2.03921 R27 2.63618 -0.00000 0.00000 -0.00000 -0.00000 2.63618 R28 2.59433 -0.00000 0.00000 -0.00000 -0.00000 2.59433 R29 2.04946 0.00000 0.00000 -0.00000 -0.00000 2.04946 R30 2.57046 -0.00000 0.00000 -0.00000 -0.00000 2.57046 R31 2.61316 0.00000 0.00000 -0.00000 -0.00000 2.61316 R32 2.04186 -0.00000 0.00000 -0.00000 -0.00000 2.04186 R33 2.63261 -0.00000 0.00000 -0.00000 -0.00000 2.63261 R34 2.03518 0.00000 0.00000 0.00000 0.00000 2.03518 R35 2.77465 0.00000 0.00000 -0.00000 -0.00000 2.77465 R36 2.64018 0.00000 0.00000 0.00000 0.00000 2.64018 R37 2.64122 0.00000 0.00000 -0.00000 -0.00000 2.64122 R38 2.61167 -0.00000 0.00000 -0.00000 -0.00000 2.61167 R39 2.04217 0.00000 0.00000 0.00000 0.00000 2.04217 R40 2.64088 -0.00000 0.00000 -0.00000 -0.00000 2.64088 R41 2.04100 -0.00000 0.00000 -0.00000 -0.00000 2.04100 R42 2.64127 -0.00000 0.00000 -0.00000 -0.00000 2.64127 R43 2.69881 -0.00000 0.00000 -0.00000 -0.00000 2.69881 R44 2.61109 -0.00000 0.00000 -0.00000 -0.00000 2.61109 R45 2.04124 -0.00000 0.00000 -0.00000 -0.00000 2.04124 R46 2.04053 -0.00000 0.00000 0.00000 0.00000 2.04053 A1 1.55286 0.00000 0.00000 0.00000 0.00000 1.55286 A2 1.89948 -0.00000 0.00000 -0.00000 -0.00000 1.89948 A3 1.78828 0.00000 0.00000 0.00000 0.00000 1.78828 A4 1.78391 -0.00000 0.00000 -0.00000 -0.00000 1.78391 A5 1.91521 0.00000 0.00000 0.00000 0.00000 1.91521 A6 2.10281 0.00000 0.00000 -0.00000 -0.00000 2.10281 A7 2.25650 -0.00000 0.00000 -0.00000 -0.00000 2.25650 A8 1.95894 0.00000 0.00000 -0.00000 -0.00000 1.95894 A9 2.01197 0.00000 0.00000 0.00000 0.00000 2.01197 A10 2.15007 0.00000 0.00000 0.00000 0.00000 2.15007 A11 2.12112 -0.00000 0.00000 -0.00000 -0.00000 2.12112 A12 1.92524 -0.00000 0.00000 -0.00000 -0.00000 1.92524 A13 2.21875 0.00000 0.00000 -0.00000 -0.00000 2.21875 A14 2.13919 0.00000 0.00000 0.00000 0.00000 2.13919 A15 1.93450 -0.00000 0.00000 -0.00000 -0.00000 1.93450 A16 1.87756 0.00000 0.00000 0.00000 0.00000 1.87756 A17 1.91910 0.00000 0.00000 -0.00000 -0.00000 1.91910 A18 1.92570 0.00000 0.00000 -0.00000 -0.00000 1.92570 A19 1.88581 0.00000 0.00000 -0.00000 -0.00000 1.88581 A20 1.92151 -0.00000 0.00000 0.00000 0.00000 1.92151 A21 1.83263 -0.00000 0.00000 -0.00000 -0.00000 1.83263 A22 1.94308 -0.00000 0.00000 -0.00000 -0.00000 1.94308 A23 1.95931 0.00000 0.00000 0.00000 0.00000 1.95931 A24 1.91532 0.00000 0.00000 -0.00000 -0.00000 1.91532 A25 1.97051 -0.00000 0.00000 -0.00000 -0.00000 1.97051 A26 1.84494 -0.00000 0.00000 0.00000 0.00000 1.84494 A27 2.09276 -0.00000 0.00000 -0.00000 -0.00000 2.09276 A28 2.11351 0.00000 0.00000 0.00000 0.00000 2.11351 A29 2.07288 0.00000 0.00000 0.00000 0.00000 2.07288 A30 2.07531 -0.00000 0.00000 0.00000 0.00000 2.07531 A31 2.13493 0.00000 0.00000 0.00000 0.00000 2.13493 A32 2.07045 0.00000 0.00000 -0.00000 -0.00000 2.07045 A33 2.06678 0.00000 0.00000 -0.00000 -0.00000 2.06678 A34 2.08972 -0.00000 0.00000 -0.00000 -0.00000 2.08972 A35 2.12474 -0.00000 0.00000 0.00000 0.00000 2.12474 A36 2.05626 -0.00000 0.00000 -0.00000 -0.00000 2.05626 A37 2.07205 0.00000 0.00000 0.00000 0.00000 2.07205 A38 2.15264 0.00000 0.00000 -0.00000 -0.00000 2.15264 A39 2.11738 0.00000 0.00000 0.00000 0.00000 2.11738 A40 2.05698 0.00000 0.00000 0.00000 0.00000 2.05698 A41 2.11133 -0.00000 0.00000 -0.00000 -0.00000 2.11133 A42 2.11337 -0.00000 0.00000 -0.00000 -0.00000 2.11337 A43 2.22921 0.00000 0.00000 0.00000 0.00000 2.22921 A44 2.04357 -0.00000 0.00000 -0.00000 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0.00000 0.00000 -0.00000 -0.00000 2.09162 A64 2.09527 0.00000 0.00000 0.00000 0.00000 2.09527 A65 2.09238 -0.00000 0.00000 -0.00000 -0.00000 2.09238 A66 2.09554 -0.00000 0.00000 -0.00000 -0.00000 2.09554 A67 2.09022 0.00000 0.00000 0.00000 0.00000 2.09022 A68 2.09117 -0.00000 0.00000 -0.00000 -0.00000 2.09117 A69 2.10179 -0.00000 0.00000 0.00000 0.00000 2.10179 A70 2.10512 -0.00000 0.00000 -0.00000 -0.00000 2.10512 A71 2.07568 0.00000 0.00000 0.00000 0.00000 2.07568 A72 2.10239 0.00000 0.00000 0.00000 0.00000 2.10239 A73 3.14039 -0.00000 0.00000 -0.00000 -0.00000 3.14039 A74 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D1 -0.00331 -0.00000 0.00000 -0.00000 -0.00000 -0.00331 D2 3.08612 -0.00000 0.00000 -0.00000 -0.00000 3.08612 D3 -0.00231 0.00000 0.00000 -0.00000 -0.00000 -0.00231 D4 3.13036 0.00000 0.00000 -0.00000 -0.00000 3.13036 D5 -2.86312 0.00000 0.00000 0.00000 0.00000 -2.86311 D6 -0.79163 0.00000 0.00000 0.00000 0.00000 -0.79163 D7 1.27285 0.00000 0.00000 0.00000 0.00000 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0.00000 -3.13603 D63 -3.10264 -0.00000 0.00000 -0.00000 -0.00000 -3.10264 D64 0.10828 -0.00000 0.00000 -0.00000 -0.00000 0.10828 D65 0.10687 -0.00000 0.00000 -0.00000 -0.00000 0.10687 D66 -2.96539 -0.00000 0.00000 -0.00000 -0.00000 -2.96539 D67 -0.04617 0.00000 0.00000 0.00000 0.00000 -0.04617 D68 3.02264 0.00000 0.00000 0.00000 0.00000 3.02264 D69 3.03001 0.00000 0.00000 0.00000 0.00000 3.03001 D70 -0.05150 -0.00000 0.00000 0.00000 0.00000 -0.05150 D71 0.09394 0.00000 0.00000 0.00000 0.00000 0.09394 D72 -3.10423 0.00000 0.00000 -0.00000 -0.00000 -3.10423 D73 -3.07043 0.00000 0.00000 0.00000 0.00000 -3.07043 D74 0.01459 0.00000 0.00000 -0.00000 -0.00000 0.01459 D75 0.00762 -0.00000 0.00000 0.00000 0.00000 0.00762 D76 3.13738 0.00000 0.00000 -0.00000 -0.00000 3.13737 D77 -3.12421 -0.00000 0.00000 0.00000 0.00000 -3.12421 D78 0.00554 0.00000 0.00000 0.00000 0.00000 0.00554 D79 -3.06107 0.00000 0.00000 0.00002 0.00002 -3.06105 D80 0.08037 0.00000 0.00000 0.00002 0.00002 0.08039 D81 0.09295 0.00000 0.00000 0.00002 0.00002 0.09297 D82 -3.04879 0.00000 0.00000 0.00002 0.00002 -3.04877 D83 -3.13844 -0.00000 0.00000 0.00000 0.00000 -3.13844 D84 0.01037 0.00000 0.00000 0.00000 0.00000 0.01037 D85 0.00330 -0.00000 0.00000 0.00000 0.00000 0.00331 D86 -3.13107 0.00000 0.00000 0.00000 0.00000 -3.13107 D87 3.13867 -0.00000 0.00000 -0.00000 -0.00000 3.13867 D88 -0.00176 0.00000 0.00000 -0.00000 -0.00000 -0.00176 D89 -0.00307 -0.00000 0.00000 -0.00000 -0.00000 -0.00307 D90 3.13969 0.00000 0.00000 -0.00000 -0.00000 3.13968 D91 -0.00119 0.00000 0.00000 -0.00000 -0.00000 -0.00119 D92 -3.14033 0.00000 0.00000 0.00000 0.00000 -3.14033 D93 3.13331 0.00000 0.00000 -0.00000 -0.00000 3.13330 D94 -0.00583 -0.00000 0.00000 -0.00000 -0.00000 -0.00583 D95 -0.00119 -0.00000 0.00000 -0.00000 -0.00000 -0.00119 D96 3.14154 -0.00000 0.00000 -0.00000 -0.00000 3.14154 D97 3.13796 -0.00000 0.00000 -0.00000 -0.00000 3.13796 D98 -0.00250 -0.00000 0.00000 -0.00000 -0.00000 -0.00250 D99 0.00142 -0.00000 0.00000 0.00000 0.00000 0.00142 D100 -3.14100 -0.00000 0.00000 0.00000 0.00000 -3.14100 D101 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D102 -0.00054 -0.00000 0.00000 -0.00000 -0.00000 -0.00054 D103 0.00073 0.00000 0.00000 0.00000 0.00000 0.00073 D104 3.14114 -0.00000 0.00000 0.00000 0.00000 3.14114 D105 -3.14003 0.00000 0.00000 0.00000 0.00000 -3.14003 D106 0.00038 -0.00000 0.00000 0.00000 0.00000 0.00038 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=-1.567678D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230416 5.330083 7.763596 2 9 0 -0.203579 7.355440 1.467815 3 9 0 3.054940 10.102380 4.835542 4 8 0 2.795739 5.892481 5.092400 5 1 0 1.848579 5.713664 5.056487 6 7 0 4.825372 6.250007 1.486283 7 7 0 4.794781 8.246441 2.543003 8 7 0 4.713262 7.233237 3.433530 9 7 0 1.924306 7.702738 8.770838 10 7 0 -0.168175 9.200035 15.905342 11 6 0 4.864257 7.603934 1.395708 12 6 0 4.719666 6.055148 2.783237 13 6 0 4.478086 7.503264 4.826039 14 6 0 2.992691 7.285279 5.184377 15 6 0 2.086296 8.055942 4.170265 16 6 0 1.291248 7.347098 3.270549 17 6 0 0.557316 8.048040 2.330701 18 6 0 0.529606 9.442651 2.312420 19 6 0 1.357724 10.111260 3.179560 20 6 0 2.141005 9.441475 4.067298 21 6 0 2.641612 7.810410 6.510102 22 6 0 2.259316 7.094468 7.629692 23 6 0 1.765544 5.490817 9.380487 24 6 0 1.654978 6.829082 9.751420 25 6 0 1.266452 7.316553 11.080809 26 6 0 1.070479 6.442319 12.152848 27 6 0 0.701257 6.922707 13.394992 28 6 0 0.523252 8.296111 13.582259 29 6 0 0.719694 9.179045 12.516706 30 6 0 1.088488 8.688656 11.278691 31 6 0 0.141666 8.795877 14.864534 32 1 0 4.952242 8.129950 0.460009 33 1 0 4.647778 5.110990 3.294408 34 1 0 1.281009 6.268627 3.235135 35 1 0 -0.185313 9.941273 1.667081 36 1 0 2.660967 8.883476 6.635187 37 1 0 1.585620 4.618594 9.986064 38 1 0 1.211446 5.378269 12.027270 39 1 0 0.551842 6.243779 14.221574 40 1 0 0.581595 10.239929 12.665831 41 1 0 1.242818 9.360573 10.447619 42 1 0 4.763427 8.531815 5.012636 43 1 0 5.075298 6.832088 5.440656 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.047217 0.000000 3 F 5.659342 5.431870 0.000000 4 O 2.787682 4.926842 4.225684 0.000000 5 H 2.760683 4.448073 4.556857 0.964561 0.000000 6 N 6.854540 5.149046 5.403031 4.153470 4.679244 7 N 6.506589 5.189751 3.424513 4.004586 4.627382 8 N 5.341909 5.296631 3.598284 2.868164 3.626224 9 N 2.595714 7.614635 4.745858 4.191340 4.214090 10 N 9.328333 14.554930 11.564738 11.689501 11.572369 11 C 7.256549 5.074437 4.620424 4.568737 5.105755 12 C 5.614807 5.259224 4.833565 3.010014 3.677964 13 C 4.289985 5.763463 2.963248 2.344325 3.189057 14 C 3.325090 4.902439 2.839298 1.409658 1.948159 15 C 4.512550 3.610743 2.359825 2.456462 2.515585 16 C 5.013767 2.341886 3.626484 2.774625 2.483607 17 C 6.301024 1.342844 4.090558 4.157397 3.813999 18 C 7.037136 2.367988 3.630247 5.046518 4.814035 19 C 6.680915 3.600317 2.371265 4.850251 4.806521 20 C 5.529390 4.075037 1.364650 3.751648 3.867892 21 C 2.809333 5.807475 2.868469 2.389997 2.671749 22 C 1.769695 6.640986 4.181845 2.858387 2.949018 23 C 1.690052 8.364487 6.601937 4.428355 4.330534 24 C 2.555302 8.505845 6.069615 4.887231 4.829496 25 C 3.984870 9.724821 7.068442 6.342535 6.261036 26 C 4.674190 10.799396 8.418854 7.288949 7.175982 27 C 6.048752 11.969275 9.429439 8.624457 8.503458 28 C 6.750450 12.172630 9.283163 9.111496 9.006348 29 C 6.299908 11.236368 8.081225 8.380441 8.302898 30 C 4.993987 9.984999 6.883293 7.000250 6.938598 31 C 8.173000 13.478358 10.524961 10.534155 10.421678 32 H 8.281906 5.310182 5.160962 5.578155 6.049692 33 H 5.085793 5.648864 5.461337 2.696952 3.362091 34 H 4.721144 2.551192 4.517277 2.425969 1.986818 35 H 8.016627 2.593563 4.534792 6.083765 5.787700 36 H 3.753036 6.102643 2.208996 3.368145 3.633177 37 H 2.421021 9.124261 7.665421 5.199532 5.056585 38 H 4.384009 10.835755 8.799809 7.132098 7.007869 39 H 6.734830 12.824384 10.452363 9.407460 9.271535 40 H 7.131417 11.590183 8.212782 9.008862 8.943961 41 H 4.942082 9.313941 5.943860 6.566399 6.536910 42 H 4.922907 6.214560 2.327437 3.293059 4.054656 43 H 3.968050 6.627511 3.891377 2.490086 3.436593 6 7 8 9 10 6 N 0.000000 7 N 2.259058 0.000000 8 N 2.184281 1.351394 0.000000 9 N 7.974419 6.879038 6.040327 0.000000 10 N 15.541797 14.286090 13.536721 7.584295 0.000000 11 C 1.357510 1.316787 2.076760 7.940126 15.440284 12 C 1.315764 2.205701 1.345666 6.810283 14.351688 13 C 3.584025 2.421747 1.437812 4.703511 12.133331 14 C 4.255163 3.338894 2.455308 3.765424 11.340037 15 C 4.238832 3.165464 2.849662 4.616955 12.004317 16 C 4.108193 3.689564 3.427784 5.548011 12.853065 17 C 4.707682 4.247416 4.376302 6.592667 13.642739 18 C 5.415633 4.435742 4.862239 6.832543 13.612982 19 C 5.459034 3.961832 4.427996 6.114277 12.849289 20 C 4.904379 3.285439 3.448838 5.019308 12.063577 21 C 5.695825 4.534769 3.753685 2.374247 9.904368 22 C 6.711128 5.799140 4.863012 1.335828 8.877641 23 C 8.500434 7.970001 6.862315 2.299885 7.750568 24 C 8.871258 7.989276 7.030801 1.340654 6.842227 25 C 10.288749 9.284822 8.388582 2.432668 5.374177 26 C 11.309811 10.463001 9.482717 3.708864 4.818763 27 C 12.620547 11.673683 10.743525 4.846349 3.499141 28 C 13.000286 11.836959 11.030983 5.046268 2.586864 29 C 12.128730 10.814381 10.111322 4.202630 3.503085 30 C 10.761161 9.499706 8.763777 2.821339 4.821474 31 C 14.401256 13.182317 12.410043 6.442507 1.158718 32 H 2.145581 2.092183 3.114969 8.855551 16.307117 33 H 2.144345 3.227579 2.127810 6.642721 14.104941 34 H 3.952384 4.091135 3.570742 5.754522 13.085391 35 H 6.226163 5.333014 5.869399 7.741117 14.257553 36 H 6.175032 4.658856 4.145577 2.549081 9.697424 37 H 9.241417 8.880267 7.717137 3.332180 7.687863 38 H 11.177334 10.536508 9.463402 4.063948 5.616822 39 H 13.433196 12.585794 11.605099 5.807129 3.477492 40 H 12.606008 11.144352 10.552073 4.838510 3.483958 41 H 10.139816 8.737315 8.109684 2.454473 5.639452 42 H 4.200672 2.486263 2.045090 4.782474 11.975737 43 H 4.004790 3.236583 2.078591 4.666572 11.941978 11 12 13 14 15 11 C 0.000000 12 C 2.084437 0.000000 13 C 3.453467 2.515639 0.000000 14 C 4.237725 3.203301 1.543477 0.000000 15 C 3.952156 3.586315 2.540896 1.563297 0.000000 16 C 4.043190 3.696033 3.549630 2.561537 1.394291 17 C 4.429580 4.636978 4.679309 3.828358 2.392036 18 C 4.796919 5.408645 5.066556 4.355362 2.792459 19 C 4.665253 5.283159 4.387390 3.831263 2.395129 20 C 4.234389 4.445842 3.129584 2.573405 1.390431 21 C 5.580305 4.613976 2.510586 1.468524 2.417333 22 C 6.775532 5.533682 3.598684 2.560042 3.594719 23 C 8.821790 7.250449 5.670169 4.725814 5.816284 24 C 8.984307 7.651591 5.716977 4.780739 5.730664 25 C 10.335761 9.075545 7.033604 6.144004 6.998175 26 C 11.465520 10.062608 8.149817 7.277710 8.207149 27 C 12.719176 11.380229 9.382347 8.532076 9.396709 28 C 12.955132 11.800453 9.640576 8.811602 9.543921 29 C 11.972258 10.977200 8.722391 7.906700 8.531826 30 C 10.635149 9.606954 7.384527 6.537287 7.205947 31 C 14.322460 13.207097 11.011211 10.203709 10.894792 32 H 1.077018 3.123504 4.436190 5.183914 4.688829 33 H 3.141129 1.076057 2.845640 3.322474 4.000132 34 H 4.243371 3.474788 3.778440 2.786214 2.171969 35 H 5.570903 6.356618 6.137605 5.433727 3.870479 36 H 5.826135 5.203383 2.912030 2.183831 2.662874 37 H 9.667260 7.985402 6.581302 5.669855 6.774183 38 H 11.459786 9.910495 8.188056 7.323571 8.346725 39 H 13.599624 12.175463 10.260495 9.418779 10.327987 40 H 12.341205 11.502247 9.172476 8.397350 8.899920 41 H 9.906447 9.041961 6.746756 5.922044 6.466737 42 H 3.735410 3.332568 1.083584 2.172291 2.846590 43 H 4.123334 2.791412 1.088527 2.146697 3.470712 16 17 18 19 20 16 C 0.000000 17 C 1.383217 0.000000 18 C 2.426819 1.395005 0.000000 19 C 2.766457 2.370251 1.372861 0.000000 20 C 2.396520 2.732306 2.382478 1.360228 0.000000 21 C 3.540176 4.676339 4.974466 4.246738 2.979643 22 C 4.472483 5.646717 6.064589 5.451383 4.267680 23 C 6.403286 7.595965 8.191587 7.743791 6.631640 24 C 6.511707 7.599855 7.964667 7.351897 6.274557 25 C 7.810359 8.809219 9.052506 8.381434 7.380343 26 C 8.930991 9.965754 10.301871 9.698636 8.690057 27 C 10.150495 11.122303 11.366749 10.721607 9.768467 28 C 10.383728 11.254344 11.328013 10.592793 9.719232 29 C 9.443205 10.249890 10.209460 9.405233 8.572135 30 C 8.122268 8.986605 9.015258 8.227528 7.326576 31 C 11.740570 12.563001 12.574751 11.821491 10.999748 32 H 4.681332 4.777193 4.971350 4.923628 4.757697 33 H 4.033242 5.127073 6.056973 5.986680 5.063039 34 H 1.079101 2.123215 3.389754 3.843800 3.391025 35 H 3.388375 2.139210 1.084526 2.167361 3.379733 36 H 3.944283 4.863322 4.851977 3.891947 2.678764 37 H 7.254622 8.451219 9.125322 8.749275 7.655091 38 H 8.975679 10.078641 10.552838 10.035166 8.985258 39 H 11.031273 12.026980 12.331311 11.727443 10.763829 40 H 9.856135 10.565031 10.384194 9.518838 8.775196 41 H 7.454311 8.250879 8.166815 7.307627 6.443740 42 H 4.061335 5.011804 5.103530 4.177753 2.932276 43 H 4.392451 5.618052 6.104441 5.448474 4.159938 21 22 23 24 25 21 C 0.000000 22 C 1.382826 0.000000 23 C 3.793036 2.425034 0.000000 24 C 3.527406 2.222022 1.393115 0.000000 25 C 4.798575 3.597958 2.544307 1.468283 0.000000 26 C 6.015041 4.722030 3.012384 2.501616 1.397126 27 C 7.207961 5.974590 4.393093 3.767488 2.414540 28 C 7.398565 6.315926 5.202678 4.255386 2.787317 29 C 6.453389 5.531618 4.953049 3.747518 2.414461 30 C 5.091459 4.150598 3.779915 2.472142 1.397675 31 C 8.775957 7.728012 6.605693 5.683514 4.215462 32 H 6.484191 7.728417 9.833361 9.944572 11.271559 33 H 4.653199 5.332319 6.744768 7.321318 8.770742 34 H 3.867008 4.577252 6.213302 6.551025 7.915362 35 H 5.998911 7.045086 9.116415 8.856011 9.880032 36 H 1.080505 2.085884 4.455175 3.865676 4.915635 37 H 4.835817 3.483720 1.076972 2.223988 2.929047 38 H 6.196759 4.835500 2.706501 2.735155 2.157721 39 H 8.141761 6.862364 5.047390 4.641311 3.394985 40 H 6.931034 6.170200 5.894852 4.613006 3.395210 41 H 4.456868 3.756223 4.048089 2.657633 2.139977 42 H 2.695353 3.896861 6.108445 5.917586 7.108335 43 H 2.832605 3.576378 5.317495 5.502843 6.823001 26 27 28 29 30 26 C 0.000000 27 C 1.382035 0.000000 28 C 2.404001 1.397495 0.000000 29 C 2.783004 2.421319 1.397700 0.000000 30 C 2.410499 2.783389 2.404165 1.381727 0.000000 31 C 3.708796 2.445702 1.428146 2.448107 3.710288 32 H 12.435380 13.669019 13.850524 12.821038 11.501506 33 H 9.645801 10.994505 11.532415 10.818027 9.445476 34 H 8.921889 10.197384 10.571087 9.743366 8.401929 35 H 11.125242 12.142555 12.049070 10.913954 9.776230 36 H 6.239670 7.306165 7.292231 6.200659 4.906402 37 H 2.878592 4.208541 5.252178 5.286935 4.299236 38 H 1.080668 2.125146 3.377189 3.863582 3.396197 39 H 2.141969 1.080049 2.149792 3.398608 3.863415 40 H 3.863159 3.398522 2.149807 1.080178 2.141855 41 H 3.384334 3.863093 3.387746 2.141900 1.079801 42 H 8.305811 9.452743 9.564157 8.548787 7.265895 43 H 7.825856 9.078101 9.441938 8.634233 7.309183 31 32 33 34 35 31 C 0.000000 32 H 15.201166 0.000000 33 H 12.951882 4.152184 0.000000 34 H 11.955251 4.964252 3.560726 0.000000 35 H 13.251099 5.579641 7.024144 4.254083 0.000000 36 H 8.606783 6.629522 5.416629 4.505782 5.822570 37 H 6.582869 10.696237 7.375468 6.956324 10.033573 38 H 4.568866 12.464623 9.388434 8.837376 11.406377 39 H 2.663615 14.570581 11.724456 11.010638 13.108400 40 H 2.667043 13.135321 11.430811 10.256630 11.029499 41 H 4.586999 10.725046 8.990058 7.847389 8.914854 42 H 10.885325 4.574227 3.829846 4.517606 6.137535 43 H 10.816962 5.148439 2.784121 4.424753 7.181986 36 37 38 39 40 36 H 0.000000 37 H 5.529373 0.000000 38 H 6.592582 2.209894 0.000000 39 H 8.304799 4.652898 2.449318 0.000000 40 H 6.521689 6.307822 4.943704 4.288407 0.000000 41 H 4.095535 4.776704 4.284276 4.943136 2.476075 42 H 2.678932 7.081437 8.471512 10.381575 8.886888 43 H 3.385866 6.143138 7.773443 9.895064 9.165692 41 42 43 41 H 0.000000 42 H 6.528443 0.000000 43 H 6.793439 1.780319 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3366378 0.0584630 0.0557306 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.4821874113 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.4469414318 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-47478.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= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 380. Iteration 1 A*A^-1 deviation from orthogonality is 2.93D-15 for 1691 217. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 380. Iteration 1 A^-1*A deviation from orthogonality is 2.35D-15 for 2865 2672. Error on total polarization charges = 0.00602 SCF Done: E(RPW6B95D3) = -1756.79213802 A.U. after 5 cycles NFock= 5 Conv=0.22D-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 -0.000000584 -0.000000078 -0.000000163 2 9 -0.000000990 0.000001116 0.000000376 3 9 0.000000473 -0.000000144 0.000000034 4 8 -0.000000856 -0.000000085 -0.000000197 5 1 -0.000000906 0.000000220 -0.000000059 6 7 -0.000001383 -0.000000471 -0.000000556 7 7 -0.000000532 -0.000000547 -0.000000402 8 7 -0.000000720 -0.000000573 -0.000000456 9 7 0.000000347 -0.000000043 0.000000039 10 7 0.000002024 0.000000129 0.000000498 11 6 -0.000000885 -0.000000482 -0.000000450 12 6 -0.000001136 -0.000000526 -0.000000529 13 6 -0.000000398 -0.000000596 -0.000000388 14 6 -0.000000386 -0.000000118 -0.000000175 15 6 -0.000000292 0.000000175 0.000000084 16 6 -0.000000676 0.000000529 0.000000127 17 6 -0.000000631 0.000000826 0.000000295 18 6 -0.000000191 0.000000824 0.000000405 19 6 0.000000164 0.000000545 0.000000289 20 6 0.000000097 0.000000178 0.000000127 21 6 -0.000000002 -0.000000137 -0.000000086 22 6 -0.000000041 -0.000000091 -0.000000013 23 6 -0.000000234 -0.000000035 -0.000000108 24 6 0.000000240 -0.000000037 0.000000044 25 6 0.000000611 0.000000003 0.000000127 26 6 0.000000525 -0.000000014 0.000000080 27 6 0.000000871 0.000000018 0.000000205 28 6 0.000001346 0.000000064 0.000000323 29 6 0.000001454 0.000000093 0.000000351 30 6 0.000001092 0.000000029 0.000000241 31 6 0.000001717 0.000000108 0.000000446 32 1 -0.000000916 -0.000000448 -0.000000435 33 1 -0.000001392 -0.000000542 -0.000000585 34 1 -0.000001041 0.000000528 0.000000060 35 1 -0.000000138 0.000001098 0.000000555 36 1 0.000000359 -0.000000132 0.000000006 37 1 -0.000000421 -0.000000020 -0.000000112 38 1 0.000000154 -0.000000043 0.000000011 39 1 0.000000800 0.000000013 0.000000182 40 1 0.000001811 0.000000116 0.000000448 41 1 0.000001161 0.000000055 0.000000276 42 1 -0.000000018 -0.000000684 -0.000000374 43 1 -0.000000482 -0.000000824 -0.000000538 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002024 RMS 0.000000593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000061 RMS 0.000000013 Search for a local minimum. Step number 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= -1.86D-11 DEPred=-1.57D-12 R= 1.19D+01 Trust test= 1.19D+01 RLast= 4.70D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 ITU= 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 Eigenvalues --- 0.00118 0.00374 0.00562 0.00670 0.01092 Eigenvalues --- 0.01192 0.01448 0.01524 0.01620 0.01842 Eigenvalues --- 0.01854 0.01887 0.01987 0.02093 0.02122 Eigenvalues --- 0.02124 0.02156 0.02182 0.02189 0.02216 Eigenvalues --- 0.02229 0.02235 0.02254 0.02260 0.02309 Eigenvalues --- 0.02316 0.02379 0.02430 0.02508 0.02523 Eigenvalues --- 0.02589 0.03442 0.04340 0.05220 0.05444 Eigenvalues --- 0.05612 0.06220 0.06337 0.07063 0.07480 Eigenvalues --- 0.08066 0.08121 0.09301 0.12795 0.13340 Eigenvalues --- 0.15384 0.15740 0.15838 0.15917 0.15987 Eigenvalues --- 0.16002 0.16007 0.16011 0.16043 0.16127 Eigenvalues --- 0.16250 0.16658 0.19948 0.21680 0.22053 Eigenvalues --- 0.22840 0.23067 0.23343 0.23425 0.23656 Eigenvalues --- 0.23944 0.24360 0.24790 0.24909 0.24939 Eigenvalues --- 0.25208 0.25849 0.25875 0.26305 0.26692 Eigenvalues --- 0.27597 0.31336 0.33003 0.34352 0.34673 Eigenvalues --- 0.34937 0.35396 0.35500 0.35800 0.35862 Eigenvalues --- 0.35884 0.35951 0.35999 0.36098 0.36286 Eigenvalues --- 0.36454 0.36566 0.37041 0.38380 0.39857 Eigenvalues --- 0.40607 0.41202 0.41747 0.42306 0.43012 Eigenvalues --- 0.43751 0.44637 0.45067 0.46122 0.46270 Eigenvalues --- 0.46810 0.47257 0.47452 0.47828 0.49460 Eigenvalues --- 0.49959 0.51695 0.52344 0.52817 0.53536 Eigenvalues --- 0.53623 0.54434 0.54755 0.56347 0.57064 Eigenvalues --- 0.60987 0.67491 1.28703 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 135 134 133 132 131 130 129 128 127 126 RFO step: Lambda=-1.94758927D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.17850229D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001203 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34424 -0.00000 0.00000 -0.00000 -0.00000 3.34424 R2 3.19374 -0.00000 0.00000 -0.00000 -0.00000 3.19374 R3 2.53761 0.00000 0.00000 0.00000 0.00000 2.53761 R4 2.57882 0.00000 0.00000 0.00000 0.00000 2.57882 R5 1.82276 0.00000 0.00000 -0.00000 -0.00000 1.82276 R6 2.66387 0.00000 0.00000 0.00000 0.00000 2.66387 R7 2.56532 -0.00000 0.00000 0.00000 0.00000 2.56532 R8 2.48643 0.00000 0.00000 0.00000 0.00000 2.48643 R9 2.55376 0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48837 -0.00000 0.00000 -0.00000 -0.00000 2.48837 R11 2.54294 -0.00000 0.00000 -0.00000 -0.00000 2.54294 R12 2.71707 0.00000 0.00000 0.00000 0.00000 2.71707 R13 2.52435 -0.00000 0.00000 -0.00000 -0.00000 2.52435 R14 2.53347 -0.00000 0.00000 0.00000 0.00000 2.53347 R15 2.18966 -0.00000 0.00000 -0.00000 -0.00000 2.18966 R16 2.03527 0.00000 0.00000 0.00000 0.00000 2.03527 R17 2.03345 -0.00000 0.00000 0.00000 0.00000 2.03345 R18 2.91675 0.00000 0.00000 -0.00000 -0.00000 2.91675 R19 2.04768 0.00000 0.00000 0.00000 0.00000 2.04768 R20 2.05702 0.00000 0.00000 0.00000 0.00000 2.05702 R21 2.95420 -0.00000 0.00000 -0.00000 -0.00000 2.95420 R22 2.77511 -0.00000 0.00000 -0.00000 -0.00000 2.77511 R23 2.63483 0.00000 0.00000 0.00000 0.00000 2.63483 R24 2.62753 -0.00000 0.00000 0.00000 0.00000 2.62753 R25 2.61390 0.00000 0.00000 -0.00000 -0.00000 2.61390 R26 2.03921 0.00000 0.00000 0.00000 0.00000 2.03921 R27 2.63618 0.00000 0.00000 0.00000 0.00000 2.63618 R28 2.59433 0.00000 0.00000 0.00000 0.00000 2.59433 R29 2.04946 -0.00000 0.00000 0.00000 0.00000 2.04946 R30 2.57046 0.00000 0.00000 0.00000 0.00000 2.57046 R31 2.61316 -0.00000 0.00000 0.00000 0.00000 2.61316 R32 2.04186 0.00000 0.00000 0.00000 0.00000 2.04186 R33 2.63261 0.00000 0.00000 0.00000 0.00000 2.63261 R34 2.03518 -0.00000 0.00000 -0.00000 -0.00000 2.03518 R35 2.77465 -0.00000 0.00000 0.00000 0.00000 2.77465 R36 2.64018 -0.00000 0.00000 -0.00000 -0.00000 2.64018 R37 2.64122 -0.00000 0.00000 0.00000 0.00000 2.64122 R38 2.61167 0.00000 0.00000 0.00000 0.00000 2.61167 R39 2.04217 -0.00000 0.00000 -0.00000 -0.00000 2.04217 R40 2.64088 0.00000 0.00000 0.00000 0.00000 2.64088 R41 2.04100 0.00000 0.00000 0.00000 0.00000 2.04100 R42 2.64127 0.00000 0.00000 0.00000 0.00000 2.64127 R43 2.69881 0.00000 0.00000 0.00000 0.00000 2.69881 R44 2.61109 0.00000 0.00000 0.00000 0.00000 2.61109 R45 2.04124 0.00000 0.00000 0.00000 0.00000 2.04124 R46 2.04053 0.00000 0.00000 -0.00000 -0.00000 2.04053 A1 1.55286 -0.00000 0.00000 -0.00000 -0.00000 1.55286 A2 1.89948 0.00000 0.00000 0.00000 0.00000 1.89948 A3 1.78828 -0.00000 0.00000 -0.00000 -0.00000 1.78828 A4 1.78391 0.00000 0.00000 0.00000 0.00000 1.78391 A5 1.91521 -0.00000 0.00000 -0.00000 -0.00000 1.91521 A6 2.10281 -0.00000 0.00000 -0.00000 -0.00000 2.10281 A7 2.25650 0.00000 0.00000 0.00000 0.00000 2.25650 A8 1.95894 -0.00000 0.00000 0.00000 0.00000 1.95894 A9 2.01197 -0.00000 0.00000 -0.00000 -0.00000 2.01197 A10 2.15007 -0.00000 0.00000 -0.00000 -0.00000 2.15007 A11 2.12112 0.00000 0.00000 0.00000 0.00000 2.12112 A12 1.92524 0.00000 0.00000 0.00000 0.00000 1.92524 A13 2.21875 -0.00000 0.00000 0.00000 0.00000 2.21875 A14 2.13919 -0.00000 0.00000 -0.00000 -0.00000 2.13919 A15 1.93450 0.00000 0.00000 0.00000 0.00000 1.93450 A16 1.87756 -0.00000 0.00000 -0.00000 -0.00000 1.87756 A17 1.91910 -0.00000 0.00000 0.00000 0.00000 1.91910 A18 1.92570 -0.00000 0.00000 0.00000 0.00000 1.92570 A19 1.88581 -0.00000 0.00000 0.00000 0.00000 1.88581 A20 1.92151 0.00000 0.00000 -0.00000 -0.00000 1.92151 A21 1.83263 0.00000 0.00000 0.00000 0.00000 1.83263 A22 1.94308 0.00000 0.00000 0.00000 0.00000 1.94308 A23 1.95931 -0.00000 0.00000 -0.00000 -0.00000 1.95931 A24 1.91532 -0.00000 0.00000 0.00000 0.00000 1.91532 A25 1.97051 0.00000 0.00000 0.00000 0.00000 1.97051 A26 1.84494 0.00000 0.00000 -0.00000 -0.00000 1.84494 A27 2.09276 0.00000 0.00000 0.00000 0.00000 2.09276 A28 2.11351 -0.00000 0.00000 -0.00000 -0.00000 2.11351 A29 2.07288 -0.00000 0.00000 -0.00000 -0.00000 2.07288 A30 2.07531 0.00000 0.00000 -0.00000 -0.00000 2.07531 A31 2.13493 -0.00000 0.00000 -0.00000 -0.00000 2.13493 A32 2.07045 -0.00000 0.00000 0.00000 0.00000 2.07045 A33 2.06678 -0.00000 0.00000 0.00000 0.00000 2.06678 A34 2.08972 0.00000 0.00000 0.00000 0.00000 2.08972 A35 2.12474 0.00000 0.00000 -0.00000 -0.00000 2.12474 A36 2.05626 0.00000 0.00000 0.00000 0.00000 2.05626 A37 2.07205 -0.00000 0.00000 -0.00000 -0.00000 2.07205 A38 2.15264 0.00000 0.00000 0.00000 0.00000 2.15264 A39 2.11738 -0.00000 0.00000 -0.00000 -0.00000 2.11738 A40 2.05698 -0.00000 0.00000 -0.00000 -0.00000 2.05698 A41 2.11133 0.00000 0.00000 -0.00000 -0.00000 2.11133 A42 2.11337 0.00000 0.00000 0.00000 0.00000 2.11337 A43 2.22921 -0.00000 0.00000 -0.00000 -0.00000 2.22921 A44 2.04357 0.00000 0.00000 0.00000 0.00000 2.04357 A45 2.01020 0.00000 0.00000 0.00000 0.00000 2.01020 A46 1.96628 0.00000 0.00000 0.00000 0.00000 1.96628 A47 2.19193 -0.00000 0.00000 -0.00000 -0.00000 2.19193 A48 2.12377 0.00000 0.00000 0.00000 0.00000 2.12377 A49 1.94758 0.00000 0.00000 0.00000 0.00000 1.94758 A50 2.10236 -0.00000 0.00000 -0.00000 -0.00000 2.10236 A51 2.23321 -0.00000 0.00000 0.00000 0.00000 2.23321 A52 1.99908 0.00000 0.00000 -0.00000 -0.00000 1.99908 A53 2.09328 -0.00000 0.00000 -0.00000 -0.00000 2.09328 A54 2.19076 0.00000 0.00000 0.00000 0.00000 2.19076 A55 2.12246 -0.00000 0.00000 0.00000 0.00000 2.12246 A56 2.08037 -0.00000 0.00000 -0.00000 -0.00000 2.08037 A57 2.08036 0.00000 0.00000 -0.00000 -0.00000 2.08036 A58 2.10554 0.00000 0.00000 0.00000 0.00000 2.10554 A59 2.10442 0.00000 0.00000 0.00000 0.00000 2.10442 A60 2.07321 -0.00000 0.00000 -0.00000 -0.00000 2.07321 A61 2.08986 0.00000 0.00000 0.00000 0.00000 2.08986 A62 2.10170 -0.00000 0.00000 -0.00000 -0.00000 2.10170 A63 2.09162 -0.00000 0.00000 0.00000 0.00000 2.09162 A64 2.09527 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0.00408 D9 3.13865 -0.00000 0.00000 -0.00000 -0.00000 3.13865 D10 -0.01312 0.00000 0.00000 0.00000 0.00000 -0.01312 D11 3.13016 0.00000 0.00000 0.00000 0.00000 3.13016 D12 -0.01427 0.00000 0.00000 0.00000 0.00000 -0.01427 D13 -3.02741 -0.00000 0.00000 -0.00000 -0.00000 -3.02741 D14 0.00631 0.00000 0.00000 0.00000 0.00000 0.00631 D15 -3.12838 -0.00000 0.00000 -0.00000 -0.00000 -3.12838 D16 0.01816 -0.00000 0.00000 -0.00000 -0.00000 0.01816 D17 -3.12503 -0.00000 0.00000 -0.00000 -0.00000 -3.12503 D18 3.01664 -0.00000 0.00000 0.00000 0.00000 3.01664 D19 -0.12655 0.00000 0.00000 0.00000 0.00000 -0.12655 D20 1.74106 -0.00000 0.00000 0.00000 0.00000 1.74106 D21 -0.36561 0.00000 0.00000 0.00000 0.00000 -0.36561 D22 -2.45820 0.00000 0.00000 0.00000 0.00000 -2.45820 D23 -1.24411 -0.00000 0.00000 -0.00000 -0.00000 -1.24411 D24 2.93240 -0.00000 0.00000 -0.00000 -0.00000 2.93240 D25 0.83981 0.00000 0.00000 -0.00000 -0.00000 0.83981 D26 0.00822 -0.00000 0.00000 -0.00000 -0.00000 0.00822 D27 -3.08352 -0.00000 0.00000 -0.00000 -0.00000 -3.08352 D28 -0.01022 0.00000 0.00000 0.00000 0.00000 -0.01022 D29 -3.14069 0.00000 0.00000 -0.00000 -0.00000 -3.14069 D30 1.21083 0.00000 0.00000 0.00000 0.00000 1.21083 D31 -0.87924 0.00000 0.00000 0.00000 0.00000 -0.87924 D32 -2.93236 -0.00000 0.00000 0.00000 0.00000 -2.93236 D33 -2.99446 0.00000 0.00000 0.00000 0.00000 -2.99446 D34 1.19865 -0.00000 0.00000 0.00000 0.00000 1.19865 D35 -0.85447 -0.00000 0.00000 0.00000 0.00000 -0.85447 D36 -0.89297 0.00000 0.00000 0.00000 0.00000 -0.89297 D37 -2.98304 -0.00000 0.00000 0.00000 0.00000 -2.98304 D38 1.24702 -0.00000 0.00000 0.00000 0.00000 1.24702 D39 -0.07081 -0.00000 0.00000 0.00000 0.00000 -0.07081 D40 -3.11477 -0.00000 0.00000 0.00000 0.00000 -3.11477 D41 1.95042 0.00000 0.00000 0.00000 0.00000 1.95042 D42 -1.09354 0.00000 0.00000 0.00000 0.00000 -1.09354 D43 -2.20289 0.00000 0.00000 0.00000 0.00000 -2.20289 D44 1.03634 0.00000 0.00000 0.00000 0.00000 1.03634 D45 0.08882 -0.00000 0.00000 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0.00000 -3.10264 D64 0.10828 0.00000 0.00000 0.00000 0.00000 0.10828 D65 0.10687 0.00000 0.00000 0.00000 0.00000 0.10687 D66 -2.96539 0.00000 0.00000 0.00000 0.00000 -2.96539 D67 -0.04617 -0.00000 0.00000 -0.00000 -0.00000 -0.04617 D68 3.02264 -0.00000 0.00000 -0.00000 -0.00000 3.02264 D69 3.03001 -0.00000 0.00000 -0.00000 -0.00000 3.03001 D70 -0.05150 0.00000 0.00000 -0.00000 -0.00000 -0.05150 D71 0.09394 -0.00000 0.00000 -0.00000 -0.00000 0.09394 D72 -3.10423 -0.00000 0.00000 0.00000 0.00000 -3.10423 D73 -3.07043 -0.00000 0.00000 -0.00000 -0.00000 -3.07043 D74 0.01459 -0.00000 0.00000 0.00000 0.00000 0.01459 D75 0.00762 0.00000 0.00000 -0.00000 -0.00000 0.00762 D76 3.13737 -0.00000 0.00000 0.00000 0.00000 3.13738 D77 -3.12421 0.00000 0.00000 -0.00000 -0.00000 -3.12421 D78 0.00554 -0.00000 0.00000 -0.00000 -0.00000 0.00554 D79 -3.06105 -0.00000 0.00000 -0.00002 -0.00002 -3.06107 D80 0.08039 -0.00000 0.00000 -0.00002 -0.00002 0.08037 D81 0.09297 -0.00000 0.00000 -0.00002 -0.00002 0.09295 D82 -3.04877 -0.00000 0.00000 -0.00002 -0.00002 -3.04879 D83 -3.13844 0.00000 0.00000 -0.00000 -0.00000 -3.13844 D84 0.01037 -0.00000 0.00000 -0.00000 -0.00000 0.01037 D85 0.00331 0.00000 0.00000 -0.00000 -0.00000 0.00330 D86 -3.13107 -0.00000 0.00000 -0.00000 -0.00000 -3.13107 D87 3.13867 0.00000 0.00000 0.00000 0.00000 3.13867 D88 -0.00176 -0.00000 0.00000 0.00000 0.00000 -0.00176 D89 -0.00307 0.00000 0.00000 0.00000 0.00000 -0.00307 D90 3.13968 -0.00000 0.00000 0.00000 0.00000 3.13969 D91 -0.00119 -0.00000 0.00000 0.00000 0.00000 -0.00119 D92 -3.14033 -0.00000 0.00000 -0.00000 -0.00000 -3.14033 D93 3.13330 -0.00000 0.00000 0.00000 0.00000 3.13331 D94 -0.00583 0.00000 0.00000 0.00000 0.00000 -0.00583 D95 -0.00119 0.00000 0.00000 0.00000 0.00000 -0.00119 D96 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 D97 3.13796 0.00000 0.00000 0.00000 0.00000 3.13796 D98 -0.00250 0.00000 0.00000 0.00000 0.00000 -0.00250 D99 0.00142 0.00000 0.00000 -0.00000 -0.00000 0.00142 D100 -3.14100 0.00000 0.00000 -0.00000 -0.00000 -3.14100 D101 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D102 -0.00054 0.00000 0.00000 0.00000 0.00000 -0.00054 D103 0.00073 -0.00000 0.00000 -0.00000 -0.00000 0.00073 D104 3.14114 0.00000 0.00000 -0.00000 -0.00000 3.14114 D105 -3.14003 -0.00000 0.00000 -0.00000 -0.00000 -3.14003 D106 0.00038 0.00000 0.00000 -0.00000 -0.00000 0.00038 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=-1.151310D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230422 5.330084 7.763597 2 9 0 -0.203581 7.355430 1.467818 3 9 0 3.054935 10.102380 4.835540 4 8 0 2.795745 5.892481 5.092401 5 1 0 1.848584 5.713661 5.056490 6 7 0 4.825375 6.250012 1.486282 7 7 0 4.794779 8.246445 2.543002 8 7 0 4.713262 7.233242 3.433530 9 7 0 1.924307 7.702738 8.770838 10 7 0 -0.168176 9.200036 15.905341 11 6 0 4.864256 7.603939 1.395708 12 6 0 4.719670 6.055153 2.783237 13 6 0 4.478086 7.503269 4.826039 14 6 0 2.992693 7.285280 5.184378 15 6 0 2.086295 8.055939 4.170265 16 6 0 1.291248 7.347093 3.270551 17 6 0 0.557313 8.048033 2.330703 18 6 0 0.529600 9.442643 2.312421 19 6 0 1.357717 10.111255 3.179560 20 6 0 2.141000 9.441473 4.067297 21 6 0 2.641613 7.810411 6.510102 22 6 0 2.259318 7.094469 7.629693 23 6 0 1.765549 5.490817 9.380487 24 6 0 1.654980 6.829082 9.751420 25 6 0 1.266452 7.316553 11.080808 26 6 0 1.070458 6.442317 12.152843 27 6 0 0.701235 6.922706 13.394986 28 6 0 0.523252 8.296111 13.582259 29 6 0 0.719714 9.179047 12.516711 30 6 0 1.088509 8.688658 11.278696 31 6 0 0.141665 8.795878 14.864533 32 1 0 4.952240 8.129954 0.460008 33 1 0 4.647784 5.110995 3.294407 34 1 0 1.281011 6.268622 3.235137 35 1 0 -0.185322 9.941263 1.667083 36 1 0 2.660964 8.883477 6.635186 37 1 0 1.585629 4.618594 9.986065 38 1 0 1.211407 5.378265 12.027260 39 1 0 0.551804 6.243776 14.221564 40 1 0 0.581632 10.239932 12.665840 41 1 0 1.242854 9.360576 10.447628 42 1 0 4.763425 8.531820 5.012634 43 1 0 5.075300 6.832095 5.440655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.047215 0.000000 3 F 5.659342 5.431870 0.000000 4 O 2.787681 4.926843 4.225684 0.000000 5 H 2.760681 4.448074 4.556858 0.964561 0.000000 6 N 6.854541 5.149048 5.403029 4.153471 4.679246 7 N 6.506589 5.189753 3.424511 4.004587 4.627384 8 N 5.341909 5.296631 3.598282 2.868165 3.626225 9 N 2.595714 7.614633 4.745858 4.191340 4.214088 10 N 9.328333 14.554927 11.564738 11.689500 11.572368 11 C 7.256550 5.074439 4.620422 4.568738 5.105757 12 C 5.614808 5.259225 4.833564 3.010015 3.677966 13 C 4.289986 5.763464 2.963247 2.344325 3.189057 14 C 3.325090 4.902439 2.839298 1.409658 1.948159 15 C 4.512549 3.610743 2.359825 2.456462 2.515585 16 C 5.013765 2.341886 3.626484 2.774625 2.483607 17 C 6.301022 1.342844 4.090558 4.157398 3.813999 18 C 7.037134 2.367988 3.630247 5.046519 4.814036 19 C 6.680914 3.600317 2.371265 4.850251 4.806522 20 C 5.529389 4.075037 1.364651 3.751648 3.867892 21 C 2.809333 5.807475 2.868469 2.389997 2.671748 22 C 1.769695 6.640984 4.181845 2.858387 2.949017 23 C 1.690052 8.364484 6.601937 4.428354 4.330532 24 C 2.555302 8.505842 6.069615 4.887230 4.829493 25 C 3.984870 9.724818 7.068442 6.342534 6.261034 26 C 4.674190 10.799384 8.418855 7.288948 7.175976 27 C 6.048752 11.969264 9.429441 8.624456 8.503453 28 C 6.750450 12.172627 9.283163 9.111495 9.006347 29 C 6.299908 11.236373 8.081224 8.380441 8.302899 30 C 4.993987 9.985005 6.883292 7.000250 6.938600 31 C 8.173000 13.478355 10.524961 10.534155 10.421676 32 H 8.281907 5.310184 5.160960 5.578156 6.049694 33 H 5.085793 5.648864 5.461335 2.696953 3.362092 34 H 4.721142 2.551192 4.517277 2.425970 1.986819 35 H 8.016625 2.593563 4.534792 6.083765 5.787700 36 H 3.753036 6.102642 2.208996 3.368145 3.633176 37 H 2.421021 9.124258 7.665421 5.199530 5.056582 38 H 4.384009 10.835737 8.799812 7.132097 7.007861 39 H 6.734830 12.824368 10.452365 9.407459 9.271528 40 H 7.131417 11.590194 8.212779 9.008862 8.943964 41 H 4.942082 9.313955 5.943857 6.566399 6.536915 42 H 4.922907 6.214561 2.327436 3.293059 4.054656 43 H 3.968051 6.627511 3.891376 2.490086 3.436593 6 7 8 9 10 6 N 0.000000 7 N 2.259058 0.000000 8 N 2.184281 1.351394 0.000000 9 N 7.974419 6.879038 6.040328 0.000000 10 N 15.541797 14.286090 13.536721 7.584294 0.000000 11 C 1.357510 1.316787 2.076760 7.940127 15.440284 12 C 1.315764 2.205701 1.345666 6.810283 14.351688 13 C 3.584025 2.421747 1.437812 4.703511 12.133331 14 C 4.255163 3.338894 2.455308 3.765424 11.340037 15 C 4.238832 3.165464 2.849662 4.616954 12.004316 16 C 4.108194 3.689565 3.427785 5.548009 12.853064 17 C 4.707683 4.247417 4.376303 6.592666 13.642736 18 C 5.415634 4.435742 4.862239 6.832541 13.612980 19 C 5.459033 3.961832 4.427996 6.114276 12.849287 20 C 4.904379 3.285438 3.448837 5.019308 12.063576 21 C 5.695825 4.534769 3.753685 2.374247 9.904367 22 C 6.711129 5.799140 4.863012 1.335828 8.877640 23 C 8.500434 7.970001 6.862315 2.299885 7.750569 24 C 8.871258 7.989276 7.030802 1.340654 6.842227 25 C 10.288750 9.284822 8.388582 2.432668 5.374177 26 C 11.309814 10.463005 9.482721 3.708864 4.818763 27 C 12.620550 11.673686 10.743529 4.846349 3.499141 28 C 13.000286 11.836959 11.030983 5.046268 2.586864 29 C 12.128728 10.814377 10.111319 4.202629 3.503085 30 C 10.761159 9.499702 8.763773 2.821338 4.821474 31 C 14.401256 13.182316 12.410043 6.442506 1.158718 32 H 2.145581 2.092183 3.114969 8.855551 16.307117 33 H 2.144345 3.227579 2.127810 6.642722 14.104942 34 H 3.952386 4.091137 3.570743 5.754520 13.085389 35 H 6.226163 5.333015 5.869399 7.741115 14.257550 36 H 6.175032 4.658856 4.145577 2.549082 9.697424 37 H 9.241417 8.880267 7.717137 3.332180 7.687865 38 H 11.177340 10.536515 9.463410 4.063949 5.616822 39 H 13.433200 12.585799 11.605105 5.807129 3.477492 40 H 12.606004 11.144346 10.552067 4.838509 3.483958 41 H 10.139811 8.737308 8.109676 2.454471 5.639452 42 H 4.200672 2.486263 2.045090 4.782475 11.975736 43 H 4.004790 3.236583 2.078591 4.666573 11.941978 11 12 13 14 15 11 C 0.000000 12 C 2.084437 0.000000 13 C 3.453467 2.515639 0.000000 14 C 4.237725 3.203302 1.543477 0.000000 15 C 3.952157 3.586316 2.540896 1.563297 0.000000 16 C 4.043191 3.696033 3.549630 2.561537 1.394291 17 C 4.429582 4.636978 4.679309 3.828358 2.392036 18 C 4.796920 5.408645 5.066556 4.355362 2.792459 19 C 4.665253 5.283158 4.387390 3.831263 2.395129 20 C 4.234388 4.445842 3.129584 2.573405 1.390431 21 C 5.580305 4.613976 2.510586 1.468524 2.417333 22 C 6.775532 5.533683 3.598684 2.560042 3.594719 23 C 8.821790 7.250450 5.670170 4.725814 5.816283 24 C 8.984308 7.651592 5.716978 4.780739 5.730663 25 C 10.335761 9.075546 7.033605 6.144004 6.998174 26 C 11.465523 10.062612 8.149822 7.277711 8.207146 27 C 12.719179 11.380233 9.382351 8.532076 9.396706 28 C 12.955132 11.800453 9.640576 8.811602 9.543920 29 C 11.972256 10.977198 8.722387 7.906699 8.531827 30 C 10.635147 9.606951 7.384523 6.537286 7.205949 31 C 14.322460 13.207098 11.011211 10.203709 10.894791 32 H 1.077018 3.123504 4.436190 5.183914 4.688830 33 H 3.141129 1.076057 2.845640 3.322474 4.000132 34 H 4.243374 3.474789 3.778441 2.786214 2.171969 35 H 5.570904 6.356618 6.137605 5.433727 3.870479 36 H 5.826135 5.203383 2.912030 2.183832 2.662874 37 H 9.667260 7.985403 6.581302 5.669854 6.774182 38 H 11.459792 9.910502 8.188066 7.323573 8.346720 39 H 13.599628 12.175468 10.260503 9.418780 10.327982 40 H 12.341200 11.502243 9.172468 8.397348 8.899923 41 H 9.906441 9.041955 6.746746 5.922042 6.466742 42 H 3.735410 3.332568 1.083584 2.172291 2.846590 43 H 4.123334 2.791413 1.088527 2.146697 3.470712 16 17 18 19 20 16 C 0.000000 17 C 1.383217 0.000000 18 C 2.426819 1.395005 0.000000 19 C 2.766458 2.370251 1.372861 0.000000 20 C 2.396520 2.732306 2.382478 1.360228 0.000000 21 C 3.540175 4.676339 4.974465 4.246738 2.979642 22 C 4.472482 5.646716 6.064588 5.451382 4.267679 23 C 6.403284 7.595963 8.191585 7.743790 6.631639 24 C 6.511705 7.599852 7.964665 7.351896 6.274556 25 C 7.810357 8.809216 9.052504 8.381433 7.380342 26 C 8.930984 9.965745 10.301863 9.698630 8.690054 27 C 10.150488 11.122295 11.366740 10.721602 9.768464 28 C 10.383726 11.254342 11.328010 10.592791 9.719231 29 C 9.443208 10.249894 10.209464 9.405235 8.572136 30 C 8.122271 8.986610 9.015262 8.227531 7.326578 31 C 11.740568 12.562999 12.574749 11.821489 10.999747 32 H 4.681334 4.777195 4.971351 4.923628 4.757697 33 H 4.033242 5.127073 6.056973 5.986680 5.063039 34 H 1.079101 2.123215 3.389754 3.843801 3.391025 35 H 3.388375 2.139210 1.084526 2.167361 3.379733 36 H 3.944283 4.863321 4.851977 3.891946 2.678764 37 H 7.254619 8.451216 9.125320 8.749273 7.655090 38 H 8.975668 10.078627 10.552825 10.035158 8.985255 39 H 11.031264 12.026968 12.331299 11.727436 10.763826 40 H 9.856142 10.565040 10.384202 9.518843 8.775198 41 H 7.454320 8.250891 8.166826 7.307635 6.443743 42 H 4.061336 5.011804 5.103530 4.177753 2.932276 43 H 4.392451 5.618053 6.104441 5.448474 4.159938 21 22 23 24 25 21 C 0.000000 22 C 1.382826 0.000000 23 C 3.793035 2.425034 0.000000 24 C 3.527406 2.222022 1.393115 0.000000 25 C 4.798575 3.597958 2.544308 1.468283 0.000000 26 C 6.015042 4.722031 3.012384 2.501616 1.397126 27 C 7.207962 5.974591 4.393093 3.767489 2.414540 28 C 7.398565 6.315926 5.202678 4.255386 2.787317 29 C 6.453387 5.531617 4.953050 3.747518 2.414461 30 C 5.091458 4.150598 3.779916 2.472142 1.397675 31 C 8.775956 7.728012 6.605693 5.683514 4.215462 32 H 6.484191 7.728417 9.833361 9.944572 11.271559 33 H 4.653199 5.332320 6.744769 7.321319 8.770743 34 H 3.867007 4.577251 6.213299 6.551023 7.915360 35 H 5.998910 7.045085 9.116413 8.856009 9.880029 36 H 1.080505 2.085884 4.455175 3.865677 4.915635 37 H 4.835816 3.483720 1.076972 2.223989 2.929048 38 H 6.196762 4.835501 2.706501 2.735155 2.157721 39 H 8.141763 6.862365 5.047390 4.641311 3.394985 40 H 6.931032 6.170199 5.894853 4.613006 3.395210 41 H 4.456865 3.756221 4.048090 2.657633 2.139977 42 H 2.695353 3.896861 6.108445 5.917587 7.108335 43 H 2.832606 3.576379 5.317496 5.502844 6.823002 26 27 28 29 30 26 C 0.000000 27 C 1.382035 0.000000 28 C 2.404001 1.397495 0.000000 29 C 2.783004 2.421319 1.397700 0.000000 30 C 2.410499 2.783389 2.404165 1.381727 0.000000 31 C 3.708796 2.445703 1.428146 2.448107 3.710288 32 H 12.435382 13.669021 13.850524 12.821035 11.501503 33 H 9.645805 10.994509 11.532416 10.818025 9.445474 34 H 8.921881 10.197377 10.571085 9.743369 8.401932 35 H 11.125231 12.142545 12.049067 10.913959 9.776235 36 H 6.239672 7.306166 7.292231 6.200657 4.906400 37 H 2.878592 4.208542 5.252179 5.286937 4.299238 38 H 1.080668 2.125146 3.377189 3.863581 3.396197 39 H 2.141969 1.080049 2.149792 3.398608 3.863415 40 H 3.863159 3.398522 2.149807 1.080178 2.141855 41 H 3.384334 3.863093 3.387746 2.141899 1.079801 42 H 8.305817 9.452749 9.564157 8.548781 7.265889 43 H 7.825864 9.078108 9.441939 8.634227 7.309176 31 32 33 34 35 31 C 0.000000 32 H 15.201165 0.000000 33 H 12.951883 4.152184 0.000000 34 H 11.955249 4.964255 3.560727 0.000000 35 H 13.251095 5.579642 7.024144 4.254083 0.000000 36 H 8.606782 6.629522 5.416629 4.505782 5.822569 37 H 6.582870 10.696237 7.375469 6.956322 10.033571 38 H 4.568866 12.464628 9.388442 8.837364 11.406361 39 H 2.663615 14.570584 11.724462 11.010628 13.108385 40 H 2.667043 13.135317 11.430807 10.256636 11.029510 41 H 4.586999 10.725041 8.990053 7.847398 8.914867 42 H 10.885325 4.574227 3.829846 4.517607 6.137535 43 H 10.816963 5.148439 2.784122 4.424754 7.181986 36 37 38 39 40 36 H 0.000000 37 H 5.529373 0.000000 38 H 6.592586 2.209891 0.000000 39 H 8.304800 4.652898 2.449317 0.000000 40 H 6.521686 6.307824 4.943704 4.288407 0.000000 41 H 4.095531 4.776707 4.284276 4.943136 2.476075 42 H 2.678932 7.081437 8.471524 10.381584 8.886878 43 H 3.385866 6.143138 7.773459 9.895075 9.165681 41 42 43 41 H 0.000000 42 H 6.528431 0.000000 43 H 6.793426 1.780319 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3366377 0.0584630 0.0557307 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.4822463734 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.4470003939 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-47478.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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2538. Iteration 1 A*A^-1 deviation from orthogonality is 3.68D-15 for 1691 217. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2538. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2002 735. Error on total polarization charges = 0.00602 SCF Done: E(RPW6B95D3) = -1756.79213802 A.U. after 5 cycles NFock= 5 Conv=0.27D-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 -0.000000565 -0.000000078 -0.000000165 2 9 -0.000000990 0.000001123 0.000000387 3 9 0.000000427 -0.000000140 0.000000010 4 8 -0.000000833 -0.000000072 -0.000000244 5 1 -0.000000907 0.000000231 -0.000000087 6 7 -0.000001299 -0.000000482 -0.000000527 7 7 -0.000000521 -0.000000535 -0.000000393 8 7 -0.000000678 -0.000000573 -0.000000450 9 7 0.000000351 -0.000000058 0.000000053 10 7 0.000002024 0.000000130 0.000000505 11 6 -0.000000955 -0.000000482 -0.000000457 12 6 -0.000001219 -0.000000533 -0.000000535 13 6 -0.000000360 -0.000000592 -0.000000402 14 6 -0.000000386 -0.000000168 -0.000000147 15 6 -0.000000328 0.000000236 0.000000017 16 6 -0.000000702 0.000000519 0.000000131 17 6 -0.000000618 0.000000814 0.000000306 18 6 -0.000000182 0.000000831 0.000000396 19 6 0.000000181 0.000000489 0.000000323 20 6 0.000000120 0.000000218 0.000000131 21 6 0.000000005 -0.000000111 -0.000000046 22 6 -0.000000031 -0.000000072 -0.000000078 23 6 -0.000000263 -0.000000045 -0.000000050 24 6 0.000000236 -0.000000025 0.000000025 25 6 0.000000619 0.000000002 0.000000136 26 6 0.000000513 -0.000000005 0.000000129 27 6 0.000000887 0.000000032 0.000000198 28 6 0.000001347 0.000000071 0.000000326 29 6 0.000001443 0.000000063 0.000000351 30 6 0.000001076 0.000000058 0.000000268 31 6 0.000001725 0.000000095 0.000000400 32 1 -0.000000911 -0.000000446 -0.000000432 33 1 -0.000001396 -0.000000544 -0.000000587 34 1 -0.000001034 0.000000530 0.000000058 35 1 -0.000000135 0.000001104 0.000000553 36 1 0.000000369 -0.000000147 0.000000003 37 1 -0.000000428 -0.000000030 -0.000000097 38 1 0.000000165 -0.000000047 0.000000009 39 1 0.000000806 0.000000017 0.000000177 40 1 0.000001807 0.000000107 0.000000444 41 1 0.000001153 0.000000049 0.000000275 42 1 -0.000000021 -0.000000708 -0.000000373 43 1 -0.000000493 -0.000000824 -0.000000545 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002024 RMS 0.000000593 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 0.000000011 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= 1.23D-11 DEPred=-1.15D-12 R=-1.07D+01 Trust test=-1.07D+01 RLast= 4.02D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00118 0.00374 0.00562 0.00670 0.01092 Eigenvalues --- 0.01192 0.01448 0.01524 0.01620 0.01842 Eigenvalues --- 0.01854 0.01887 0.01987 0.02093 0.02122 Eigenvalues --- 0.02124 0.02156 0.02182 0.02189 0.02216 Eigenvalues --- 0.02229 0.02235 0.02254 0.02260 0.02309 Eigenvalues --- 0.02316 0.02379 0.02430 0.02508 0.02523 Eigenvalues --- 0.02589 0.03442 0.04340 0.05220 0.05444 Eigenvalues --- 0.05612 0.06220 0.06337 0.07063 0.07480 Eigenvalues --- 0.08066 0.08121 0.09301 0.12795 0.13340 Eigenvalues --- 0.15384 0.15740 0.15838 0.15917 0.15987 Eigenvalues --- 0.16002 0.16007 0.16011 0.16043 0.16127 Eigenvalues --- 0.16250 0.16658 0.19948 0.21680 0.22053 Eigenvalues --- 0.22840 0.23067 0.23343 0.23425 0.23656 Eigenvalues --- 0.23944 0.24360 0.24790 0.24909 0.24939 Eigenvalues --- 0.25208 0.25849 0.25875 0.26305 0.26692 Eigenvalues --- 0.27597 0.31336 0.33003 0.34352 0.34673 Eigenvalues --- 0.34937 0.35396 0.35500 0.35800 0.35862 Eigenvalues --- 0.35884 0.35951 0.35999 0.36098 0.36286 Eigenvalues --- 0.36454 0.36566 0.37041 0.38380 0.39857 Eigenvalues --- 0.40607 0.41202 0.41747 0.42306 0.43012 Eigenvalues --- 0.43751 0.44637 0.45067 0.46122 0.46270 Eigenvalues --- 0.46810 0.47257 0.47452 0.47828 0.49460 Eigenvalues --- 0.49959 0.51695 0.52344 0.52817 0.53536 Eigenvalues --- 0.53623 0.54434 0.54755 0.56347 0.57064 Eigenvalues --- 0.60987 0.67491 1.28703 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 136 135 134 133 132 131 130 129 128 127 RFO step: Lambda=-1.54440441D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.17850229D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001106 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34424 0.00000 0.00000 0.00000 0.00000 3.34424 R2 3.19374 0.00000 0.00000 0.00000 0.00000 3.19374 R3 2.53761 -0.00000 0.00000 -0.00000 -0.00000 2.53761 R4 2.57882 -0.00000 0.00000 -0.00000 -0.00000 2.57882 R5 1.82276 0.00000 0.00000 0.00000 0.00000 1.82276 R6 2.66387 -0.00000 0.00000 -0.00000 -0.00000 2.66387 R7 2.56532 0.00000 0.00000 0.00000 0.00000 2.56532 R8 2.48643 -0.00000 0.00000 -0.00000 -0.00000 2.48643 R9 2.55376 -0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48837 0.00000 0.00000 0.00000 0.00000 2.48837 R11 2.54294 -0.00000 0.00000 0.00000 0.00000 2.54294 R12 2.71707 -0.00000 0.00000 -0.00000 -0.00000 2.71707 R13 2.52435 0.00000 0.00000 0.00000 0.00000 2.52435 R14 2.53347 0.00000 0.00000 -0.00000 -0.00000 2.53347 R15 2.18966 0.00000 0.00000 0.00000 0.00000 2.18966 R16 2.03527 0.00000 0.00000 -0.00000 -0.00000 2.03527 R17 2.03345 0.00000 0.00000 -0.00000 -0.00000 2.03345 R18 2.91675 -0.00000 0.00000 0.00000 0.00000 2.91675 R19 2.04768 -0.00000 0.00000 -0.00000 -0.00000 2.04768 R20 2.05702 -0.00000 0.00000 -0.00000 -0.00000 2.05702 R21 2.95420 0.00000 0.00000 0.00000 0.00000 2.95420 R22 2.77511 0.00000 0.00000 0.00000 0.00000 2.77511 R23 2.63483 0.00000 0.00000 -0.00000 -0.00000 2.63483 R24 2.62753 0.00000 0.00000 -0.00000 -0.00000 2.62753 R25 2.61390 -0.00000 0.00000 0.00000 0.00000 2.61390 R26 2.03921 -0.00000 0.00000 -0.00000 -0.00000 2.03921 R27 2.63618 -0.00000 0.00000 -0.00000 -0.00000 2.63618 R28 2.59433 -0.00000 0.00000 -0.00000 -0.00000 2.59433 R29 2.04946 0.00000 0.00000 -0.00000 -0.00000 2.04946 R30 2.57046 -0.00000 0.00000 -0.00000 -0.00000 2.57046 R31 2.61316 0.00000 0.00000 -0.00000 -0.00000 2.61316 R32 2.04186 -0.00000 0.00000 -0.00000 -0.00000 2.04186 R33 2.63261 -0.00000 0.00000 -0.00000 -0.00000 2.63261 R34 2.03518 0.00000 0.00000 0.00000 0.00000 2.03518 R35 2.77465 0.00000 0.00000 -0.00000 -0.00000 2.77465 R36 2.64018 0.00000 0.00000 0.00000 0.00000 2.64018 R37 2.64122 0.00000 0.00000 -0.00000 -0.00000 2.64122 R38 2.61167 -0.00000 0.00000 -0.00000 -0.00000 2.61167 R39 2.04217 0.00000 0.00000 0.00000 0.00000 2.04217 R40 2.64088 -0.00000 0.00000 -0.00000 -0.00000 2.64088 R41 2.04100 -0.00000 0.00000 -0.00000 -0.00000 2.04100 R42 2.64127 -0.00000 0.00000 -0.00000 -0.00000 2.64127 R43 2.69881 -0.00000 0.00000 -0.00000 -0.00000 2.69881 R44 2.61109 -0.00000 0.00000 -0.00000 -0.00000 2.61109 R45 2.04124 -0.00000 0.00000 -0.00000 -0.00000 2.04124 R46 2.04053 -0.00000 0.00000 0.00000 0.00000 2.04053 A1 1.55286 0.00000 0.00000 0.00000 0.00000 1.55286 A2 1.89948 -0.00000 0.00000 -0.00000 -0.00000 1.89948 A3 1.78828 0.00000 0.00000 0.00000 0.00000 1.78828 A4 1.78391 -0.00000 0.00000 -0.00000 -0.00000 1.78391 A5 1.91521 0.00000 0.00000 0.00000 0.00000 1.91521 A6 2.10281 0.00000 0.00000 0.00000 0.00000 2.10281 A7 2.25650 -0.00000 0.00000 -0.00000 -0.00000 2.25650 A8 1.95894 0.00000 0.00000 -0.00000 -0.00000 1.95894 A9 2.01197 0.00000 0.00000 -0.00000 -0.00000 2.01197 A10 2.15007 0.00000 0.00000 0.00000 0.00000 2.15007 A11 2.12112 -0.00000 0.00000 -0.00000 -0.00000 2.12112 A12 1.92524 -0.00000 0.00000 -0.00000 -0.00000 1.92524 A13 2.21875 0.00000 0.00000 -0.00000 -0.00000 2.21875 A14 2.13919 0.00000 0.00000 0.00000 0.00000 2.13919 A15 1.93450 -0.00000 0.00000 -0.00000 -0.00000 1.93450 A16 1.87756 0.00000 0.00000 0.00000 0.00000 1.87756 A17 1.91910 0.00000 0.00000 -0.00000 -0.00000 1.91910 A18 1.92570 0.00000 0.00000 0.00000 0.00000 1.92570 A19 1.88581 0.00000 0.00000 -0.00000 -0.00000 1.88581 A20 1.92151 -0.00000 0.00000 0.00000 0.00000 1.92151 A21 1.83263 -0.00000 0.00000 -0.00000 -0.00000 1.83263 A22 1.94308 -0.00000 0.00000 -0.00000 -0.00000 1.94308 A23 1.95931 0.00000 0.00000 0.00000 0.00000 1.95931 A24 1.91532 0.00000 0.00000 -0.00000 -0.00000 1.91532 A25 1.97051 -0.00000 0.00000 -0.00000 -0.00000 1.97051 A26 1.84494 -0.00000 0.00000 0.00000 0.00000 1.84494 A27 2.09276 -0.00000 0.00000 -0.00000 -0.00000 2.09276 A28 2.11351 0.00000 0.00000 0.00000 0.00000 2.11351 A29 2.07288 0.00000 0.00000 0.00000 0.00000 2.07288 A30 2.07531 -0.00000 0.00000 0.00000 0.00000 2.07531 A31 2.13493 0.00000 0.00000 0.00000 0.00000 2.13493 A32 2.07045 0.00000 0.00000 -0.00000 -0.00000 2.07045 A33 2.06678 0.00000 0.00000 -0.00000 -0.00000 2.06678 A34 2.08972 -0.00000 0.00000 -0.00000 -0.00000 2.08972 A35 2.12474 -0.00000 0.00000 0.00000 0.00000 2.12474 A36 2.05626 -0.00000 0.00000 -0.00000 -0.00000 2.05626 A37 2.07205 0.00000 0.00000 0.00000 0.00000 2.07205 A38 2.15264 -0.00000 0.00000 -0.00000 -0.00000 2.15264 A39 2.11738 0.00000 0.00000 0.00000 0.00000 2.11738 A40 2.05698 0.00000 0.00000 0.00000 0.00000 2.05698 A41 2.11133 -0.00000 0.00000 -0.00000 -0.00000 2.11133 A42 2.11337 -0.00000 0.00000 -0.00000 -0.00000 2.11337 A43 2.22921 0.00000 0.00000 0.00000 0.00000 2.22921 A44 2.04357 -0.00000 0.00000 -0.00000 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0.00000 0.00000 -0.00000 -0.00000 2.09162 A64 2.09527 0.00000 0.00000 0.00000 0.00000 2.09527 A65 2.09238 -0.00000 0.00000 -0.00000 -0.00000 2.09238 A66 2.09554 -0.00000 0.00000 -0.00000 -0.00000 2.09554 A67 2.09022 0.00000 0.00000 0.00000 0.00000 2.09022 A68 2.09117 -0.00000 0.00000 -0.00000 -0.00000 2.09117 A69 2.10179 -0.00000 0.00000 0.00000 0.00000 2.10179 A70 2.10512 -0.00000 0.00000 -0.00000 -0.00000 2.10512 A71 2.07568 -0.00000 0.00000 0.00000 0.00000 2.07568 A72 2.10239 0.00000 0.00000 0.00000 0.00000 2.10239 A73 3.14039 -0.00000 0.00000 -0.00000 -0.00000 3.14039 A74 3.14133 0.00000 0.00000 -0.00000 -0.00000 3.14133 D1 -0.00331 -0.00000 0.00000 -0.00000 -0.00000 -0.00331 D2 3.08612 -0.00000 0.00000 -0.00000 -0.00000 3.08612 D3 -0.00231 0.00000 0.00000 -0.00000 -0.00000 -0.00231 D4 3.13036 0.00000 0.00000 -0.00000 -0.00000 3.13036 D5 -2.86312 0.00000 0.00000 0.00000 0.00000 -2.86311 D6 -0.79163 0.00000 0.00000 0.00000 0.00000 -0.79163 D7 1.27285 0.00000 0.00000 0.00000 0.00000 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0.00000 -3.13603 D63 -3.10264 -0.00000 0.00000 -0.00000 -0.00000 -3.10264 D64 0.10828 -0.00000 0.00000 -0.00000 -0.00000 0.10828 D65 0.10687 -0.00000 0.00000 -0.00000 -0.00000 0.10687 D66 -2.96539 -0.00000 0.00000 -0.00000 -0.00000 -2.96539 D67 -0.04617 0.00000 0.00000 0.00000 0.00000 -0.04617 D68 3.02264 0.00000 0.00000 0.00000 0.00000 3.02264 D69 3.03001 0.00000 0.00000 0.00000 0.00000 3.03001 D70 -0.05150 -0.00000 0.00000 -0.00000 -0.00000 -0.05150 D71 0.09394 0.00000 0.00000 0.00000 0.00000 0.09394 D72 -3.10423 0.00000 0.00000 -0.00000 -0.00000 -3.10423 D73 -3.07043 0.00000 0.00000 0.00000 0.00000 -3.07043 D74 0.01459 0.00000 0.00000 -0.00000 -0.00000 0.01459 D75 0.00762 -0.00000 0.00000 0.00000 0.00000 0.00762 D76 3.13738 -0.00000 0.00000 -0.00000 -0.00000 3.13737 D77 -3.12421 0.00000 0.00000 0.00000 0.00000 -3.12421 D78 0.00554 0.00000 0.00000 0.00000 0.00000 0.00554 D79 -3.06107 0.00000 0.00000 0.00002 0.00002 -3.06105 D80 0.08037 0.00000 0.00000 0.00002 0.00002 0.08039 D81 0.09295 0.00000 0.00000 0.00002 0.00002 0.09297 D82 -3.04879 0.00000 0.00000 0.00002 0.00002 -3.04877 D83 -3.13844 -0.00000 0.00000 0.00000 0.00000 -3.13844 D84 0.01037 0.00000 0.00000 0.00000 0.00000 0.01037 D85 0.00330 -0.00000 0.00000 0.00000 0.00000 0.00330 D86 -3.13107 0.00000 0.00000 0.00000 0.00000 -3.13107 D87 3.13867 -0.00000 0.00000 -0.00000 -0.00000 3.13867 D88 -0.00176 0.00000 0.00000 -0.00000 -0.00000 -0.00176 D89 -0.00307 -0.00000 0.00000 -0.00000 -0.00000 -0.00307 D90 3.13969 0.00000 0.00000 -0.00000 -0.00000 3.13969 D91 -0.00119 0.00000 0.00000 -0.00000 -0.00000 -0.00119 D92 -3.14033 0.00000 0.00000 0.00000 0.00000 -3.14033 D93 3.13331 0.00000 0.00000 -0.00000 -0.00000 3.13330 D94 -0.00583 -0.00000 0.00000 -0.00000 -0.00000 -0.00583 D95 -0.00119 -0.00000 0.00000 -0.00000 -0.00000 -0.00119 D96 3.14154 -0.00000 0.00000 -0.00000 -0.00000 3.14154 D97 3.13796 -0.00000 0.00000 -0.00000 -0.00000 3.13796 D98 -0.00250 -0.00000 0.00000 -0.00000 -0.00000 -0.00250 D99 0.00142 -0.00000 0.00000 0.00000 0.00000 0.00142 D100 -3.14100 -0.00000 0.00000 0.00000 0.00000 -3.14100 D101 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D102 -0.00054 -0.00000 0.00000 -0.00000 -0.00000 -0.00054 D103 0.00073 0.00000 0.00000 0.00000 0.00000 0.00073 D104 3.14114 -0.00000 0.00000 0.00000 0.00000 3.14114 D105 -3.14003 0.00000 0.00000 0.00000 0.00000 -3.14003 D106 0.00038 -0.00000 0.00000 0.00000 0.00000 0.00038 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=-9.648951D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230417 5.330083 7.763596 2 9 0 -0.203579 7.355439 1.467815 3 9 0 3.054939 10.102380 4.835542 4 8 0 2.795740 5.892481 5.092400 5 1 0 1.848579 5.713664 5.056488 6 7 0 4.825373 6.250007 1.486283 7 7 0 4.794781 8.246441 2.543003 8 7 0 4.713262 7.233238 3.433530 9 7 0 1.924307 7.702738 8.770838 10 7 0 -0.168175 9.200035 15.905342 11 6 0 4.864257 7.603934 1.395708 12 6 0 4.719666 6.055149 2.783237 13 6 0 4.478086 7.503264 4.826039 14 6 0 2.992692 7.285279 5.184377 15 6 0 2.086296 8.055942 4.170265 16 6 0 1.291248 7.347098 3.270549 17 6 0 0.557316 8.048040 2.330701 18 6 0 0.529606 9.442650 2.312421 19 6 0 1.357723 10.111259 3.179560 20 6 0 2.141005 9.441475 4.067298 21 6 0 2.641612 7.810410 6.510102 22 6 0 2.259316 7.094468 7.629692 23 6 0 1.765544 5.490817 9.380487 24 6 0 1.654979 6.829082 9.751420 25 6 0 1.266452 7.316553 11.080809 26 6 0 1.070478 6.442319 12.152848 27 6 0 0.701255 6.922707 13.394991 28 6 0 0.523252 8.296111 13.582259 29 6 0 0.719695 9.179045 12.516706 30 6 0 1.088489 8.688656 11.278692 31 6 0 0.141665 8.795877 14.864534 32 1 0 4.952242 8.129950 0.460009 33 1 0 4.647778 5.110991 3.294408 34 1 0 1.281009 6.268626 3.235135 35 1 0 -0.185314 9.941272 1.667081 36 1 0 2.660967 8.883476 6.635187 37 1 0 1.585621 4.618594 9.986064 38 1 0 1.211443 5.378269 12.027269 39 1 0 0.551839 6.243779 14.221573 40 1 0 0.581598 10.239929 12.665832 41 1 0 1.242820 9.360573 10.447619 42 1 0 4.763427 8.531815 5.012635 43 1 0 5.075298 6.832089 5.440656 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.047217 0.000000 3 F 5.659342 5.431870 0.000000 4 O 2.787682 4.926842 4.225684 0.000000 5 H 2.760683 4.448073 4.556858 0.964561 0.000000 6 N 6.854540 5.149046 5.403031 4.153470 4.679244 7 N 6.506589 5.189751 3.424513 4.004587 4.627383 8 N 5.341909 5.296631 3.598284 2.868164 3.626224 9 N 2.595714 7.614634 4.745858 4.191340 4.214090 10 N 9.328333 14.554929 11.564738 11.689501 11.572369 11 C 7.256549 5.074437 4.620423 4.568737 5.105755 12 C 5.614807 5.259224 4.833565 3.010014 3.677964 13 C 4.289985 5.763463 2.963248 2.344325 3.189057 14 C 3.325090 4.902439 2.839298 1.409658 1.948159 15 C 4.512550 3.610743 2.359825 2.456462 2.515585 16 C 5.013767 2.341886 3.626484 2.774625 2.483607 17 C 6.301024 1.342844 4.090558 4.157397 3.813999 18 C 7.037136 2.367988 3.630247 5.046518 4.814035 19 C 6.680915 3.600317 2.371265 4.850251 4.806521 20 C 5.529390 4.075037 1.364651 3.751648 3.867892 21 C 2.809333 5.807475 2.868469 2.389997 2.671749 22 C 1.769695 6.640985 4.181845 2.858387 2.949018 23 C 1.690052 8.364487 6.601937 4.428355 4.330534 24 C 2.555302 8.505845 6.069615 4.887231 4.829495 25 C 3.984870 9.724821 7.068442 6.342534 6.261036 26 C 4.674190 10.799395 8.418854 7.288949 7.175981 27 C 6.048752 11.969274 9.429439 8.624457 8.503457 28 C 6.750450 12.172629 9.283163 9.111496 9.006348 29 C 6.299908 11.236368 8.081225 8.380441 8.302898 30 C 4.993987 9.984999 6.883293 7.000250 6.938598 31 C 8.173000 13.478358 10.524961 10.534155 10.421678 32 H 8.281906 5.310182 5.160961 5.578155 6.049692 33 H 5.085793 5.648864 5.461336 2.696952 3.362091 34 H 4.721144 2.551192 4.517277 2.425970 1.986818 35 H 8.016627 2.593563 4.534792 6.083765 5.787700 36 H 3.753036 6.102643 2.208996 3.368145 3.633177 37 H 2.421021 9.124260 7.665421 5.199532 5.056585 38 H 4.384009 10.835753 8.799809 7.132098 7.007869 39 H 6.734830 12.824382 10.452363 9.407460 9.271534 40 H 7.131417 11.590184 8.212782 9.008862 8.943961 41 H 4.942082 9.313942 5.943860 6.566399 6.536910 42 H 4.922907 6.214560 2.327437 3.293059 4.054656 43 H 3.968050 6.627511 3.891377 2.490086 3.436593 6 7 8 9 10 6 N 0.000000 7 N 2.259058 0.000000 8 N 2.184281 1.351394 0.000000 9 N 7.974419 6.879038 6.040328 0.000000 10 N 15.541797 14.286090 13.536721 7.584295 0.000000 11 C 1.357510 1.316787 2.076760 7.940126 15.440284 12 C 1.315764 2.205701 1.345666 6.810283 14.351688 13 C 3.584025 2.421747 1.437812 4.703511 12.133331 14 C 4.255163 3.338894 2.455308 3.765424 11.340037 15 C 4.238832 3.165464 2.849662 4.616954 12.004317 16 C 4.108193 3.689564 3.427784 5.548010 12.853065 17 C 4.707682 4.247416 4.376302 6.592667 13.642738 18 C 5.415633 4.435742 4.862239 6.832543 13.612982 19 C 5.459033 3.961832 4.427996 6.114277 12.849289 20 C 4.904379 3.285439 3.448838 5.019308 12.063577 21 C 5.695825 4.534769 3.753685 2.374247 9.904368 22 C 6.711128 5.799140 4.863012 1.335828 8.877641 23 C 8.500434 7.970001 6.862315 2.299885 7.750568 24 C 8.871258 7.989276 7.030801 1.340654 6.842227 25 C 10.288749 9.284822 8.388582 2.432668 5.374177 26 C 11.309811 10.463002 9.482717 3.708864 4.818763 27 C 12.620547 11.673683 10.743525 4.846349 3.499141 28 C 13.000286 11.836959 11.030983 5.046268 2.586864 29 C 12.128730 10.814381 10.111322 4.202630 3.503085 30 C 10.761161 9.499705 8.763776 2.821339 4.821474 31 C 14.401256 13.182317 12.410043 6.442507 1.158718 32 H 2.145581 2.092183 3.114969 8.855551 16.307117 33 H 2.144345 3.227579 2.127810 6.642721 14.104941 34 H 3.952385 4.091136 3.570742 5.754521 13.085390 35 H 6.226163 5.333014 5.869399 7.741117 14.257552 36 H 6.175032 4.658856 4.145577 2.549081 9.697424 37 H 9.241417 8.880267 7.717137 3.332180 7.687863 38 H 11.177334 10.536509 9.463403 4.063948 5.616822 39 H 13.433196 12.585794 11.605100 5.807129 3.477492 40 H 12.606007 11.144351 10.552073 4.838510 3.483958 41 H 10.139815 8.737315 8.109683 2.454473 5.639452 42 H 4.200672 2.486263 2.045090 4.782474 11.975737 43 H 4.004790 3.236583 2.078591 4.666572 11.941978 11 12 13 14 15 11 C 0.000000 12 C 2.084437 0.000000 13 C 3.453467 2.515639 0.000000 14 C 4.237725 3.203301 1.543477 0.000000 15 C 3.952156 3.586315 2.540896 1.563297 0.000000 16 C 4.043190 3.696033 3.549630 2.561537 1.394291 17 C 4.429580 4.636978 4.679309 3.828358 2.392036 18 C 4.796920 5.408645 5.066556 4.355362 2.792459 19 C 4.665253 5.283159 4.387390 3.831263 2.395129 20 C 4.234389 4.445842 3.129584 2.573405 1.390431 21 C 5.580305 4.613976 2.510586 1.468524 2.417333 22 C 6.775532 5.533682 3.598684 2.560042 3.594719 23 C 8.821790 7.250449 5.670169 4.725814 5.816284 24 C 8.984307 7.651592 5.716977 4.780739 5.730664 25 C 10.335761 9.075546 7.033605 6.144004 6.998175 26 C 11.465520 10.062608 8.149817 7.277710 8.207149 27 C 12.719176 11.380229 9.382347 8.532076 9.396709 28 C 12.955132 11.800453 9.640576 8.811602 9.543921 29 C 11.972258 10.977200 8.722391 7.906700 8.531826 30 C 10.635149 9.606954 7.384527 6.537287 7.205947 31 C 14.322460 13.207097 11.011211 10.203709 10.894792 32 H 1.077018 3.123504 4.436190 5.183914 4.688829 33 H 3.141129 1.076057 2.845640 3.322474 4.000132 34 H 4.243372 3.474788 3.778440 2.786214 2.171969 35 H 5.570903 6.356618 6.137605 5.433727 3.870479 36 H 5.826135 5.203383 2.912030 2.183831 2.662874 37 H 9.667260 7.985403 6.581302 5.669855 6.774183 38 H 11.459787 9.910496 8.188057 7.323571 8.346725 39 H 13.599624 12.175463 10.260496 9.418779 10.327986 40 H 12.341204 11.502247 9.172475 8.397350 8.899920 41 H 9.906446 9.041960 6.746755 5.922044 6.466738 42 H 3.735410 3.332568 1.083584 2.172291 2.846590 43 H 4.123334 2.791412 1.088527 2.146697 3.470712 16 17 18 19 20 16 C 0.000000 17 C 1.383217 0.000000 18 C 2.426819 1.395005 0.000000 19 C 2.766458 2.370251 1.372861 0.000000 20 C 2.396520 2.732306 2.382478 1.360228 0.000000 21 C 3.540176 4.676339 4.974466 4.246738 2.979643 22 C 4.472483 5.646717 6.064589 5.451383 4.267680 23 C 6.403286 7.595965 8.191587 7.743791 6.631640 24 C 6.511707 7.599854 7.964666 7.351897 6.274556 25 C 7.810358 8.809218 9.052506 8.381434 7.380343 26 C 8.930990 9.965753 10.301871 9.698635 8.690056 27 C 10.150494 11.122302 11.366748 10.721607 9.768466 28 C 10.383728 11.254344 11.328012 10.592793 9.719232 29 C 9.443205 10.249890 10.209460 9.405233 8.572135 30 C 8.122268 8.986605 9.015258 8.227528 7.326576 31 C 11.740570 12.563001 12.574751 11.821491 10.999748 32 H 4.681332 4.777193 4.971350 4.923628 4.757697 33 H 4.033242 5.127073 6.056973 5.986680 5.063039 34 H 1.079101 2.123215 3.389754 3.843800 3.391025 35 H 3.388375 2.139210 1.084526 2.167361 3.379733 36 H 3.944283 4.863321 4.851977 3.891947 2.678764 37 H 7.254621 8.451218 9.125322 8.749275 7.655091 38 H 8.975678 10.078640 10.552837 10.035165 8.985258 39 H 11.031272 12.026979 12.331309 11.727443 10.763829 40 H 9.856136 10.565032 10.384194 9.518838 8.775196 41 H 7.454312 8.250880 8.166815 7.307627 6.443740 42 H 4.061335 5.011804 5.103530 4.177753 2.932276 43 H 4.392451 5.618053 6.104441 5.448474 4.159938 21 22 23 24 25 21 C 0.000000 22 C 1.382826 0.000000 23 C 3.793036 2.425034 0.000000 24 C 3.527406 2.222022 1.393115 0.000000 25 C 4.798575 3.597958 2.544307 1.468283 0.000000 26 C 6.015041 4.722030 3.012384 2.501616 1.397126 27 C 7.207962 5.974590 4.393093 3.767488 2.414540 28 C 7.398565 6.315926 5.202678 4.255386 2.787317 29 C 6.453389 5.531618 4.953049 3.747518 2.414461 30 C 5.091459 4.150598 3.779916 2.472142 1.397675 31 C 8.775957 7.728012 6.605693 5.683514 4.215462 32 H 6.484191 7.728417 9.833361 9.944572 11.271559 33 H 4.653199 5.332319 6.744769 7.321318 8.770742 34 H 3.867008 4.577252 6.213301 6.551025 7.915362 35 H 5.998911 7.045086 9.116415 8.856011 9.880032 36 H 1.080505 2.085884 4.455175 3.865676 4.915635 37 H 4.835817 3.483720 1.076972 2.223988 2.929047 38 H 6.196760 4.835500 2.706501 2.735155 2.157721 39 H 8.141761 6.862364 5.047390 4.641311 3.394985 40 H 6.931034 6.170200 5.894852 4.613006 3.395210 41 H 4.456868 3.756223 4.048089 2.657633 2.139977 42 H 2.695353 3.896861 6.108445 5.917586 7.108335 43 H 2.832605 3.576378 5.317495 5.502843 6.823001 26 27 28 29 30 26 C 0.000000 27 C 1.382035 0.000000 28 C 2.404001 1.397495 0.000000 29 C 2.783004 2.421319 1.397700 0.000000 30 C 2.410499 2.783389 2.404165 1.381727 0.000000 31 C 3.708796 2.445702 1.428146 2.448107 3.710288 32 H 12.435380 13.669020 13.850524 12.821037 11.501505 33 H 9.645801 10.994506 11.532415 10.818027 9.445476 34 H 8.921888 10.197383 10.571087 9.743366 8.401929 35 H 11.125241 12.142554 12.049070 10.913954 9.776230 36 H 6.239670 7.306165 7.292231 6.200659 4.906402 37 H 2.878592 4.208541 5.252178 5.286935 4.299236 38 H 1.080668 2.125146 3.377189 3.863582 3.396197 39 H 2.141969 1.080049 2.149792 3.398608 3.863415 40 H 3.863159 3.398522 2.149807 1.080178 2.141855 41 H 3.384334 3.863093 3.387746 2.141900 1.079801 42 H 8.305811 9.452744 9.564157 8.548787 7.265894 43 H 7.825856 9.078101 9.441938 8.634233 7.309183 31 32 33 34 35 31 C 0.000000 32 H 15.201166 0.000000 33 H 12.951883 4.152184 0.000000 34 H 11.955251 4.964252 3.560726 0.000000 35 H 13.251098 5.579641 7.024144 4.254083 0.000000 36 H 8.606783 6.629522 5.416629 4.505782 5.822570 37 H 6.582869 10.696237 7.375468 6.956324 10.033573 38 H 4.568866 12.464623 9.388435 8.837375 11.406376 39 H 2.663615 14.570581 11.724456 11.010637 13.108399 40 H 2.667043 13.135321 11.430810 10.256630 11.029500 41 H 4.586999 10.725045 8.990057 7.847390 8.914854 42 H 10.885325 4.574227 3.829846 4.517606 6.137535 43 H 10.816962 5.148439 2.784121 4.424753 7.181986 36 37 38 39 40 36 H 0.000000 37 H 5.529373 0.000000 38 H 6.592582 2.209894 0.000000 39 H 8.304799 4.652898 2.449318 0.000000 40 H 6.521689 6.307822 4.943704 4.288407 0.000000 41 H 4.095535 4.776705 4.284276 4.943136 2.476075 42 H 2.678932 7.081437 8.471513 10.381576 8.886887 43 H 3.385866 6.143138 7.773445 9.895065 9.165691 41 42 43 41 H 0.000000 42 H 6.528442 0.000000 43 H 6.793438 1.780319 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3366378 0.0584630 0.0557306 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.4821967725 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.4469507929 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-47478.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= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1797. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 1217 919. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1797. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 2695 2466. Error on total polarization charges = 0.00602 SCF Done: E(RPW6B95D3) = -1756.79213802 A.U. after 2 cycles NFock= 2 Conv=0.98D-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 -0.000000567 -0.000000096 -0.000000196 2 9 -0.000000989 0.000001124 0.000000382 3 9 0.000000399 -0.000000201 -0.000000032 4 8 -0.000000843 -0.000000102 -0.000000207 5 1 -0.000000909 0.000000235 -0.000000057 6 7 -0.000001370 -0.000000480 -0.000000540 7 7 -0.000000538 -0.000000524 -0.000000403 8 7 -0.000000717 -0.000000588 -0.000000450 9 7 0.000000325 -0.000000033 0.000000098 10 7 0.000002021 0.000000134 0.000000510 11 6 -0.000000895 -0.000000481 -0.000000455 12 6 -0.000001148 -0.000000530 -0.000000536 13 6 -0.000000368 -0.000000597 -0.000000402 14 6 -0.000000367 -0.000000194 -0.000000203 15 6 -0.000000311 0.000000299 0.000000057 16 6 -0.000000711 0.000000503 0.000000096 17 6 -0.000000630 0.000000794 0.000000295 18 6 -0.000000157 0.000000903 0.000000431 19 6 0.000000222 0.000000351 0.000000362 20 6 0.000000121 0.000000328 0.000000125 21 6 0.000000004 -0.000000104 -0.000000085 22 6 -0.000000043 -0.000000117 -0.000000029 23 6 -0.000000248 0.000000002 -0.000000066 24 6 0.000000230 -0.000000056 0.000000069 25 6 0.000000619 0.000000008 0.000000101 26 6 0.000000513 0.000000000 0.000000080 27 6 0.000000864 -0.000000003 0.000000193 28 6 0.000001356 0.000000059 0.000000291 29 6 0.000001472 0.000000096 0.000000328 30 6 0.000001097 0.000000020 0.000000261 31 6 0.000001709 0.000000118 0.000000471 32 1 -0.000000916 -0.000000448 -0.000000433 33 1 -0.000001391 -0.000000538 -0.000000586 34 1 -0.000001037 0.000000518 0.000000062 35 1 -0.000000150 0.000001098 0.000000549 36 1 0.000000358 -0.000000105 0.000000005 37 1 -0.000000421 -0.000000031 -0.000000108 38 1 0.000000134 -0.000000051 0.000000006 39 1 0.000000777 0.000000010 0.000000182 40 1 0.000001832 0.000000119 0.000000458 41 1 0.000001182 0.000000058 0.000000283 42 1 -0.000000022 -0.000000672 -0.000000370 43 1 -0.000000489 -0.000000824 -0.000000533 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002021 RMS 0.000000594 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 0.000000032 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 Trust test= 0.00D+00 RLast= 3.70D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 0 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00118 0.00374 0.00562 0.00670 0.01092 Eigenvalues --- 0.01192 0.01448 0.01524 0.01620 0.01842 Eigenvalues --- 0.01854 0.01887 0.01987 0.02093 0.02122 Eigenvalues --- 0.02124 0.02156 0.02182 0.02189 0.02216 Eigenvalues --- 0.02229 0.02235 0.02254 0.02260 0.02309 Eigenvalues --- 0.02316 0.02379 0.02430 0.02508 0.02523 Eigenvalues --- 0.02589 0.03442 0.04340 0.05220 0.05444 Eigenvalues --- 0.05612 0.06220 0.06337 0.07063 0.07480 Eigenvalues --- 0.08066 0.08121 0.09301 0.12795 0.13340 Eigenvalues --- 0.15384 0.15740 0.15838 0.15917 0.15987 Eigenvalues --- 0.16002 0.16007 0.16011 0.16043 0.16127 Eigenvalues --- 0.16250 0.16658 0.19948 0.21680 0.22053 Eigenvalues --- 0.22840 0.23067 0.23343 0.23425 0.23656 Eigenvalues --- 0.23944 0.24360 0.24790 0.24909 0.24939 Eigenvalues --- 0.25208 0.25849 0.25875 0.26305 0.26692 Eigenvalues --- 0.27597 0.31336 0.33003 0.34352 0.34673 Eigenvalues --- 0.34937 0.35396 0.35500 0.35800 0.35862 Eigenvalues --- 0.35884 0.35951 0.35999 0.36098 0.36286 Eigenvalues --- 0.36454 0.36566 0.37041 0.38380 0.39857 Eigenvalues --- 0.40607 0.41202 0.41747 0.42306 0.43012 Eigenvalues --- 0.43751 0.44637 0.45067 0.46122 0.46270 Eigenvalues --- 0.46810 0.47257 0.47452 0.47828 0.49460 Eigenvalues --- 0.49959 0.51695 0.52344 0.52817 0.53536 Eigenvalues --- 0.53623 0.54434 0.54755 0.56347 0.57064 Eigenvalues --- 0.60987 0.67491 1.28703 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 137 136 135 134 133 132 131 130 129 128 RFO step: Lambda=-2.64931562D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.17850229D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005792 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34424 -0.00000 0.00000 -0.00000 -0.00000 3.34424 R2 3.19374 0.00000 0.00000 -0.00000 -0.00000 3.19374 R3 2.53761 0.00000 0.00000 -0.00000 -0.00000 2.53761 R4 2.57882 -0.00000 0.00000 -0.00000 -0.00000 2.57882 R5 1.82276 -0.00000 0.00000 -0.00000 -0.00000 1.82276 R6 2.66387 0.00000 0.00000 0.00000 0.00000 2.66387 R7 2.56532 0.00000 0.00000 0.00000 0.00000 2.56532 R8 2.48643 0.00000 0.00000 0.00000 0.00000 2.48643 R9 2.55376 0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48837 0.00000 0.00000 -0.00000 -0.00000 2.48837 R11 2.54294 -0.00000 0.00000 -0.00000 -0.00000 2.54294 R12 2.71707 0.00000 0.00000 0.00000 0.00000 2.71707 R13 2.52435 0.00000 0.00000 -0.00000 -0.00000 2.52435 R14 2.53347 -0.00000 0.00000 0.00000 0.00000 2.53347 R15 2.18966 0.00000 0.00000 0.00000 0.00000 2.18966 R16 2.03527 0.00000 0.00000 0.00000 0.00000 2.03527 R17 2.03345 -0.00000 0.00000 0.00000 0.00000 2.03345 R18 2.91675 0.00000 0.00000 -0.00000 -0.00000 2.91675 R19 2.04768 0.00000 0.00000 0.00000 0.00000 2.04768 R20 2.05702 0.00000 0.00000 -0.00000 -0.00000 2.05702 R21 2.95420 0.00000 0.00000 -0.00000 -0.00000 2.95420 R22 2.77511 0.00000 0.00000 -0.00000 -0.00000 2.77511 R23 2.63483 0.00000 0.00000 0.00000 0.00000 2.63483 R24 2.62753 -0.00000 0.00000 0.00000 0.00000 2.62753 R25 2.61390 -0.00000 0.00000 -0.00000 -0.00000 2.61390 R26 2.03921 0.00000 0.00000 0.00000 0.00000 2.03921 R27 2.63618 0.00000 0.00000 0.00000 0.00000 2.63618 R28 2.59433 -0.00000 0.00000 -0.00000 -0.00000 2.59433 R29 2.04946 0.00000 0.00000 0.00000 0.00000 2.04946 R30 2.57046 -0.00000 0.00000 -0.00000 -0.00000 2.57046 R31 2.61316 0.00000 0.00000 0.00000 0.00000 2.61316 R32 2.04186 0.00000 0.00000 0.00000 0.00000 2.04186 R33 2.63261 -0.00000 0.00000 0.00000 0.00000 2.63261 R34 2.03518 0.00000 0.00000 -0.00000 -0.00000 2.03518 R35 2.77465 -0.00000 0.00000 0.00000 0.00000 2.77465 R36 2.64018 -0.00000 0.00000 0.00000 0.00000 2.64018 R37 2.64122 -0.00000 0.00000 0.00000 0.00000 2.64122 R38 2.61167 0.00000 0.00000 -0.00000 -0.00000 2.61167 R39 2.04217 0.00000 0.00000 -0.00000 -0.00000 2.04217 R40 2.64088 0.00000 0.00000 -0.00000 -0.00000 2.64088 R41 2.04100 0.00000 0.00000 0.00000 0.00000 2.04100 R42 2.64127 0.00000 0.00000 -0.00000 -0.00000 2.64127 R43 2.69881 0.00000 0.00000 0.00000 0.00000 2.69881 R44 2.61109 -0.00000 0.00000 -0.00000 -0.00000 2.61109 R45 2.04124 0.00000 0.00000 0.00000 0.00000 2.04124 R46 2.04053 0.00000 0.00000 -0.00000 -0.00000 2.04053 A1 1.55286 -0.00000 0.00000 -0.00000 -0.00000 1.55286 A2 1.89948 -0.00000 0.00000 -0.00000 -0.00000 1.89948 A3 1.78828 0.00000 0.00000 -0.00000 -0.00000 1.78828 A4 1.78391 -0.00000 0.00000 0.00000 0.00000 1.78391 A5 1.91521 -0.00000 0.00000 -0.00000 -0.00000 1.91521 A6 2.10281 -0.00000 0.00000 0.00000 0.00000 2.10281 A7 2.25650 0.00000 0.00000 0.00000 0.00000 2.25650 A8 1.95894 -0.00000 0.00000 0.00000 0.00000 1.95894 A9 2.01197 -0.00000 0.00000 -0.00000 -0.00000 2.01197 A10 2.15007 0.00000 0.00000 -0.00000 -0.00000 2.15007 A11 2.12112 0.00000 0.00000 0.00000 0.00000 2.12112 A12 1.92524 0.00000 0.00000 0.00000 0.00000 1.92524 A13 2.21875 0.00000 0.00000 0.00000 0.00000 2.21875 A14 2.13919 -0.00000 0.00000 -0.00000 -0.00000 2.13919 A15 1.93450 0.00000 0.00000 0.00000 0.00000 1.93450 A16 1.87756 -0.00000 0.00000 -0.00000 -0.00000 1.87756 A17 1.91910 0.00000 0.00000 0.00000 0.00000 1.91910 A18 1.92570 -0.00000 0.00000 0.00000 0.00000 1.92570 A19 1.88581 0.00000 0.00000 0.00000 0.00000 1.88581 A20 1.92151 0.00000 0.00000 -0.00000 -0.00000 1.92151 A21 1.83263 0.00000 0.00000 0.00000 0.00000 1.83263 A22 1.94308 -0.00000 0.00000 0.00000 0.00000 1.94308 A23 1.95931 -0.00000 0.00000 -0.00000 -0.00000 1.95931 A24 1.91532 -0.00000 0.00000 0.00000 0.00000 1.91532 A25 1.97051 -0.00000 0.00000 0.00000 0.00000 1.97051 A26 1.84494 0.00000 0.00000 -0.00000 -0.00000 1.84494 A27 2.09276 -0.00000 0.00000 0.00000 0.00000 2.09276 A28 2.11351 0.00000 0.00000 -0.00000 -0.00000 2.11351 A29 2.07288 0.00000 0.00000 0.00000 0.00000 2.07288 A30 2.07531 -0.00000 0.00000 0.00000 0.00000 2.07531 A31 2.13493 -0.00000 0.00000 -0.00000 -0.00000 2.13493 A32 2.07045 0.00000 0.00000 0.00000 0.00000 2.07045 A33 2.06678 0.00000 0.00000 0.00000 0.00000 2.06678 A34 2.08972 0.00000 0.00000 0.00000 0.00000 2.08972 A35 2.12474 -0.00000 0.00000 -0.00000 -0.00000 2.12474 A36 2.05626 -0.00000 0.00000 -0.00000 -0.00000 2.05626 A37 2.07205 -0.00000 0.00000 -0.00000 -0.00000 2.07205 A38 2.15264 0.00000 0.00000 0.00000 0.00000 2.15264 A39 2.11738 0.00000 0.00000 0.00000 0.00000 2.11738 A40 2.05698 0.00000 0.00000 -0.00000 -0.00000 2.05698 A41 2.11133 0.00000 0.00000 0.00000 0.00000 2.11133 A42 2.11337 -0.00000 0.00000 -0.00000 -0.00000 2.11337 A43 2.22921 -0.00000 0.00000 -0.00000 -0.00000 2.22921 A44 2.04357 0.00000 0.00000 0.00000 0.00000 2.04357 A45 2.01020 0.00000 0.00000 0.00000 0.00000 2.01020 A46 1.96628 0.00000 0.00000 -0.00000 -0.00000 1.96628 A47 2.19193 -0.00000 0.00000 -0.00000 -0.00000 2.19193 A48 2.12377 0.00000 0.00000 0.00000 0.00000 2.12378 A49 1.94758 0.00000 0.00000 0.00000 0.00000 1.94758 A50 2.10236 -0.00000 0.00000 -0.00000 -0.00000 2.10236 A51 2.23321 -0.00000 0.00000 0.00000 0.00000 2.23321 A52 1.99908 0.00000 0.00000 -0.00000 -0.00000 1.99908 A53 2.09328 -0.00000 0.00000 -0.00000 -0.00000 2.09328 A54 2.19076 0.00000 0.00000 0.00000 0.00000 2.19076 A55 2.12246 -0.00000 0.00000 0.00000 0.00000 2.12246 A56 2.08037 0.00000 0.00000 -0.00000 -0.00000 2.08037 A57 2.08036 0.00000 0.00000 -0.00000 -0.00000 2.08035 A58 2.10554 0.00000 0.00000 0.00000 0.00000 2.10554 A59 2.10442 0.00000 0.00000 0.00000 0.00000 2.10442 A60 2.07321 -0.00000 0.00000 -0.00000 -0.00000 2.07321 A61 2.08986 -0.00000 0.00000 0.00000 0.00000 2.08986 A62 2.10170 0.00000 0.00000 -0.00000 -0.00000 2.10170 A63 2.09162 -0.00000 0.00000 0.00000 0.00000 2.09162 A64 2.09527 -0.00000 0.00000 -0.00000 -0.00000 2.09527 A65 2.09238 0.00000 0.00000 0.00000 0.00000 2.09238 A66 2.09554 0.00000 0.00000 0.00000 0.00000 2.09554 A67 2.09022 -0.00000 0.00000 0.00000 0.00000 2.09022 A68 2.09117 -0.00000 0.00000 0.00000 0.00000 2.09117 A69 2.10179 0.00000 0.00000 -0.00000 -0.00000 2.10179 A70 2.10512 0.00000 0.00000 0.00000 0.00000 2.10512 A71 2.07568 0.00000 0.00000 -0.00000 -0.00000 2.07568 A72 2.10239 -0.00000 0.00000 -0.00000 -0.00000 2.10239 A73 3.14039 0.00000 0.00000 0.00000 0.00000 3.14039 A74 3.14133 -0.00000 0.00000 0.00000 0.00000 3.14133 D1 -0.00331 0.00000 0.00000 0.00000 0.00000 -0.00331 D2 3.08612 0.00000 0.00000 0.00000 0.00000 3.08612 D3 -0.00231 -0.00000 0.00000 0.00000 0.00000 -0.00231 D4 3.13036 -0.00000 0.00000 0.00001 0.00001 3.13037 D5 -2.86311 -0.00000 0.00000 -0.00000 -0.00000 -2.86312 D6 -0.79163 -0.00000 0.00000 -0.00000 -0.00000 -0.79163 D7 1.27285 -0.00000 0.00000 -0.00000 -0.00000 1.27285 D8 0.00409 -0.00000 0.00000 -0.00000 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D27 -3.08352 -0.00000 0.00000 -0.00000 -0.00000 -3.08353 D28 -0.01022 0.00000 0.00000 0.00000 0.00000 -0.01022 D29 -3.14069 0.00000 0.00000 -0.00000 -0.00000 -3.14069 D30 1.21083 0.00000 0.00000 0.00000 0.00000 1.21083 D31 -0.87924 0.00000 0.00000 0.00000 0.00000 -0.87924 D32 -2.93236 0.00000 0.00000 0.00000 0.00000 -2.93236 D33 -2.99446 0.00000 0.00000 0.00000 0.00000 -2.99446 D34 1.19865 0.00000 0.00000 0.00000 0.00000 1.19865 D35 -0.85447 -0.00000 0.00000 0.00000 0.00000 -0.85447 D36 -0.89297 -0.00000 0.00000 0.00000 0.00000 -0.89297 D37 -2.98304 -0.00000 0.00000 0.00000 0.00000 -2.98304 D38 1.24702 -0.00000 0.00000 0.00000 0.00000 1.24702 D39 -0.07081 -0.00000 0.00000 0.00000 0.00000 -0.07081 D40 -3.11477 -0.00000 0.00000 0.00000 0.00000 -3.11477 D41 1.95042 0.00000 0.00000 0.00000 0.00000 1.95042 D42 -1.09354 0.00000 0.00000 0.00000 0.00000 -1.09354 D43 -2.20289 0.00000 0.00000 0.00000 0.00000 -2.20288 D44 1.03634 0.00000 0.00000 0.00000 0.00000 1.03634 D45 0.08882 -0.00000 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0.00000 0.00000 -3.10264 D64 0.10828 0.00000 0.00000 0.00000 0.00000 0.10829 D65 0.10687 0.00000 0.00000 0.00000 0.00000 0.10687 D66 -2.96539 0.00000 0.00000 0.00000 0.00000 -2.96538 D67 -0.04617 -0.00000 0.00000 -0.00000 -0.00000 -0.04617 D68 3.02264 -0.00000 0.00000 -0.00000 -0.00000 3.02264 D69 3.03001 -0.00000 0.00000 -0.00000 -0.00000 3.03001 D70 -0.05150 -0.00000 0.00000 -0.00000 -0.00000 -0.05150 D71 0.09394 -0.00000 0.00000 0.00000 0.00000 0.09394 D72 -3.10423 -0.00000 0.00000 0.00000 0.00000 -3.10422 D73 -3.07043 -0.00000 0.00000 -0.00000 -0.00000 -3.07043 D74 0.01459 -0.00000 0.00000 0.00000 0.00000 0.01459 D75 0.00762 0.00000 0.00000 -0.00000 -0.00000 0.00762 D76 3.13737 0.00000 0.00000 0.00000 0.00000 3.13738 D77 -3.12421 -0.00000 0.00000 -0.00001 -0.00001 -3.12422 D78 0.00554 -0.00000 0.00000 -0.00001 -0.00001 0.00553 D79 -3.06105 -0.00000 0.00000 -0.00009 -0.00009 -3.06115 D80 0.08039 -0.00000 0.00000 -0.00009 -0.00009 0.08030 D81 0.09297 -0.00000 0.00000 -0.00010 -0.00010 0.09287 D82 -3.04877 -0.00000 0.00000 -0.00010 -0.00010 -3.04887 D83 -3.13844 0.00000 0.00000 -0.00000 -0.00000 -3.13844 D84 0.01037 -0.00000 0.00000 -0.00001 -0.00001 0.01037 D85 0.00330 0.00000 0.00000 -0.00000 -0.00000 0.00330 D86 -3.13107 -0.00000 0.00000 -0.00001 -0.00001 -3.13108 D87 3.13867 0.00000 0.00000 0.00000 0.00000 3.13867 D88 -0.00176 -0.00000 0.00000 0.00000 0.00000 -0.00176 D89 -0.00307 0.00000 0.00000 0.00000 0.00000 -0.00307 D90 3.13969 -0.00000 0.00000 0.00000 0.00000 3.13969 D91 -0.00119 -0.00000 0.00000 0.00000 0.00000 -0.00119 D92 -3.14033 -0.00000 0.00000 -0.00000 -0.00000 -3.14033 D93 3.13330 0.00000 0.00000 0.00001 0.00001 3.13331 D94 -0.00583 0.00000 0.00000 0.00001 0.00001 -0.00582 D95 -0.00119 0.00000 0.00000 0.00000 0.00000 -0.00119 D96 3.14154 0.00000 0.00000 -0.00000 -0.00000 3.14154 D97 3.13796 0.00000 0.00000 0.00000 0.00000 3.13796 D98 -0.00250 0.00000 0.00000 0.00000 0.00000 -0.00250 D99 0.00142 0.00000 0.00000 -0.00000 -0.00000 0.00142 D100 -3.14100 0.00000 0.00000 -0.00000 -0.00000 -3.14100 D101 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D102 -0.00054 0.00000 0.00000 0.00000 0.00000 -0.00054 D103 0.00073 -0.00000 0.00000 -0.00000 -0.00000 0.00073 D104 3.14114 0.00000 0.00000 -0.00000 -0.00000 3.14114 D105 -3.14003 -0.00000 0.00000 -0.00000 -0.00000 -3.14003 D106 0.00038 0.00000 0.00000 -0.00000 -0.00000 0.00038 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 0.000058 0.000004 NO Predicted change in Energy=-2.513029D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230446 5.330085 7.763601 2 9 0 -0.203589 7.355392 1.467830 3 9 0 3.054913 10.102382 4.835532 4 8 0 2.795766 5.892482 5.092406 5 1 0 1.848608 5.713651 5.056500 6 7 0 4.825382 6.250030 1.486279 7 7 0 4.794768 8.246464 2.542997 8 7 0 4.713265 7.233261 3.433526 9 7 0 1.924310 7.702738 8.770838 10 7 0 -0.168181 9.200041 15.905337 11 6 0 4.864249 7.603957 1.395703 12 6 0 4.719683 6.055171 2.783234 13 6 0 4.478090 7.503286 4.826035 14 6 0 2.992700 7.285283 5.184378 15 6 0 2.086290 8.055931 4.170267 16 6 0 1.291247 7.347074 3.270558 17 6 0 0.557302 8.048004 2.330711 18 6 0 0.529574 9.442614 2.312426 19 6 0 1.357689 10.111236 3.179559 20 6 0 2.140982 9.441464 4.067295 21 6 0 2.641616 7.810413 6.510102 22 6 0 2.259328 7.094470 7.629694 23 6 0 1.765568 5.490817 9.380490 24 6 0 1.654986 6.829081 9.751420 25 6 0 1.266454 7.316553 11.080808 26 6 0 1.070377 6.442310 12.152822 27 6 0 0.701152 6.922700 13.394964 28 6 0 0.523250 8.296114 13.582256 29 6 0 0.719794 9.179055 12.516728 30 6 0 1.088589 8.688665 11.278715 31 6 0 0.141661 8.795882 14.864530 32 1 0 4.952224 8.129973 0.460003 33 1 0 4.647809 5.111013 3.294406 34 1 0 1.281020 6.268603 3.235147 35 1 0 -0.185356 9.941225 1.667090 36 1 0 2.660959 8.883479 6.635184 37 1 0 1.585661 4.618592 9.986069 38 1 0 1.211255 5.378251 12.027223 39 1 0 0.551654 6.243765 14.221526 40 1 0 0.581775 10.239947 12.665872 41 1 0 1.242997 9.360588 10.447662 42 1 0 4.763418 8.531841 5.012629 43 1 0 5.075313 6.832119 5.440650 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.047207 0.000000 3 F 5.659342 5.431870 0.000000 4 O 2.787680 4.926843 4.225683 0.000000 5 H 2.760674 4.448075 4.556858 0.964561 0.000000 6 N 6.854543 5.149050 5.403024 4.153472 4.679248 7 N 6.506591 5.189756 3.424506 4.004588 4.627386 8 N 5.341912 5.296634 3.598278 2.868165 3.626227 9 N 2.595714 7.614625 4.745860 4.191340 4.214084 10 N 9.328335 14.554916 11.564737 11.689500 11.572364 11 C 7.256552 5.074443 4.620416 4.568740 5.105760 12 C 5.614812 5.259227 4.833560 3.010017 3.677968 13 C 4.289988 5.763465 2.963245 2.344325 3.189057 14 C 3.325089 4.902439 2.839298 1.409658 1.948159 15 C 4.512546 3.610743 2.359825 2.456462 2.515586 16 C 5.013759 2.341886 3.626484 2.774626 2.483608 17 C 6.301016 1.342844 4.090558 4.157398 3.814001 18 C 7.037128 2.367988 3.630247 5.046519 4.814037 19 C 6.680910 3.600317 2.371265 4.850251 4.806522 20 C 5.529387 4.075037 1.364650 3.751649 3.867893 21 C 2.809333 5.807473 2.868470 2.389997 2.671747 22 C 1.769695 6.640979 4.181846 2.858387 2.949013 23 C 1.690052 8.364473 6.601938 4.428353 4.330525 24 C 2.555302 8.505832 6.069617 4.887230 4.829488 25 C 3.984871 9.724807 7.068444 6.342534 6.261029 26 C 4.674191 10.799340 8.418862 7.288947 7.175958 27 C 6.048753 11.969223 9.429446 8.624456 8.503437 28 C 6.750452 12.172615 9.283163 9.111495 9.006343 29 C 6.299910 11.236393 8.081218 8.380441 8.302906 30 C 4.993989 9.985028 6.883286 7.000251 6.938609 31 C 8.173002 13.478344 10.524960 10.534154 10.421673 32 H 8.281908 5.310189 5.160954 5.578157 6.049697 33 H 5.085798 5.648866 5.461332 2.696954 3.362094 34 H 4.721135 2.551193 4.517277 2.425970 1.986819 35 H 8.016618 2.593563 4.534792 6.083765 5.787701 36 H 3.753036 6.102641 2.208998 3.368146 3.633176 37 H 2.421020 9.124247 7.665422 5.199528 5.056575 38 H 4.384010 10.835666 8.799824 7.132097 7.007831 39 H 6.734831 12.824307 10.452373 9.407458 9.271505 40 H 7.131419 11.590237 8.212769 9.008863 8.943980 41 H 4.942084 9.314011 5.943845 6.566401 6.536936 42 H 4.922909 6.214563 2.327435 3.293059 4.054656 43 H 3.968056 6.627512 3.891375 2.490085 3.436592 6 7 8 9 10 6 N 0.000000 7 N 2.259058 0.000000 8 N 2.184281 1.351394 0.000000 9 N 7.974420 6.879038 6.040330 0.000000 10 N 15.541798 14.286087 13.536721 7.584294 0.000000 11 C 1.357510 1.316787 2.076760 7.940127 15.440282 12 C 1.315764 2.205701 1.345665 6.810286 14.351690 13 C 3.584025 2.421748 1.437812 4.703514 12.133332 14 C 4.255163 3.338894 2.455308 3.765424 11.340036 15 C 4.238832 3.165464 2.849661 4.616951 12.004311 16 C 4.108196 3.689568 3.427787 5.548004 12.853057 17 C 4.707684 4.247420 4.376304 6.592660 13.642727 18 C 5.415633 4.435743 4.862240 6.832535 13.612969 19 C 5.459030 3.961830 4.427994 6.114272 12.849279 20 C 4.904375 3.285436 3.448835 5.019306 12.063571 21 C 5.695825 4.534768 3.753685 2.374247 9.904366 22 C 6.711130 5.799141 4.863013 1.335828 8.877640 23 C 8.500437 7.970003 6.862318 2.299885 7.750571 24 C 8.871261 7.989278 7.030805 1.340654 6.842228 25 C 10.288752 9.284823 8.388585 2.432668 5.374178 26 C 11.309826 10.463020 9.482740 3.708867 4.818763 27 C 12.620560 11.673698 10.743545 4.846351 3.499142 28 C 13.000287 11.836958 11.030984 5.046267 2.586864 29 C 12.128720 10.814363 10.111305 4.202626 3.503085 30 C 10.761150 9.499687 8.763758 2.821334 4.821474 31 C 14.401257 13.182315 12.410044 6.442506 1.158718 32 H 2.145581 2.092183 3.114969 8.855551 16.307113 33 H 2.144345 3.227579 2.127810 6.642725 14.104946 34 H 3.952391 4.091141 3.570746 5.754514 13.085382 35 H 6.226163 5.333016 5.869400 7.741108 14.257536 36 H 6.175031 4.658854 4.145576 2.549082 9.697421 37 H 9.241419 8.880267 7.717139 3.332181 7.687871 38 H 11.177362 10.536544 9.463444 4.063955 5.616821 39 H 13.433216 12.585819 11.605130 5.807132 3.477492 40 H 12.605989 11.144321 10.552042 4.838504 3.483959 41 H 10.139794 8.737280 8.109647 2.454463 5.639452 42 H 4.200672 2.486263 2.045090 4.782477 11.975736 43 H 4.004791 3.236583 2.078591 4.666577 11.941982 11 12 13 14 15 11 C 0.000000 12 C 2.084437 0.000000 13 C 3.453467 2.515640 0.000000 14 C 4.237725 3.203302 1.543476 0.000000 15 C 3.952157 3.586315 2.540896 1.563297 0.000000 16 C 4.043194 3.696035 3.549631 2.561537 1.394291 17 C 4.429584 4.636980 4.679310 3.828358 2.392036 18 C 4.796921 5.408645 5.066557 4.355362 2.792459 19 C 4.665250 5.283157 4.387390 3.831263 2.395129 20 C 4.234385 4.445840 3.129583 2.573405 1.390431 21 C 5.580304 4.613977 2.510586 1.468524 2.417332 22 C 6.775532 5.533685 3.598686 2.560042 3.594716 23 C 8.821792 7.250454 5.670174 4.725814 5.816279 24 C 8.984309 7.651596 5.716982 4.780739 5.730659 25 C 10.335762 9.075550 7.033609 6.144003 6.998170 26 C 11.465535 10.062628 8.149845 7.277714 8.207133 27 C 12.719189 11.380247 9.382371 8.532079 9.396694 28 C 12.955132 11.800456 9.640578 8.811601 9.543916 29 C 11.972245 10.977189 8.722371 7.906695 8.531831 30 C 10.635136 9.606942 7.384505 6.537282 7.205955 31 C 14.322458 13.207100 11.011212 10.203708 10.894786 32 H 1.077018 3.123504 4.436190 5.183914 4.688829 33 H 3.141129 1.076057 2.845640 3.322474 4.000132 34 H 4.243379 3.474793 3.778442 2.786214 2.171969 35 H 5.570905 6.356619 6.137606 5.433727 3.870479 36 H 5.826133 5.203383 2.912030 2.183832 2.662874 37 H 9.667261 7.985405 6.581304 5.669853 6.774178 38 H 11.459815 9.910531 8.188107 7.323581 8.346701 39 H 13.599644 12.175490 10.260532 9.418784 10.327964 40 H 12.341181 11.502225 9.172439 8.397342 8.899933 41 H 9.906421 9.041934 6.746709 5.922035 6.466758 42 H 3.735410 3.332568 1.083584 2.172291 2.846591 43 H 4.123334 2.791412 1.088527 2.146697 3.470712 16 17 18 19 20 16 C 0.000000 17 C 1.383217 0.000000 18 C 2.426819 1.395005 0.000000 19 C 2.766457 2.370251 1.372861 0.000000 20 C 2.396520 2.732307 2.382478 1.360227 0.000000 21 C 3.540174 4.676337 4.974463 4.246736 2.979642 22 C 4.472478 5.646711 6.064583 5.451379 4.267678 23 C 6.403276 7.595953 8.191576 7.743784 6.631636 24 C 6.511698 7.599844 7.964656 7.351890 6.274553 25 C 7.810349 8.809206 9.052494 8.381426 7.380339 26 C 8.930957 9.965709 10.301829 9.698608 8.690044 27 C 10.150464 11.122262 11.366708 10.721581 9.768454 28 C 10.383719 11.254332 11.328000 10.592784 9.719227 29 C 9.443219 10.249909 10.209478 9.405243 8.572138 30 C 8.122285 8.986628 9.015280 8.227542 7.326582 31 C 11.740561 12.562989 12.574738 11.821481 10.999743 32 H 4.681336 4.777197 4.971351 4.923624 4.757694 33 H 4.033243 5.127073 6.056972 5.986678 5.063037 34 H 1.079101 2.123215 3.389754 3.843800 3.391026 35 H 3.388375 2.139210 1.084526 2.167361 3.379733 36 H 3.944282 4.863320 4.851976 3.891946 2.678764 37 H 7.254612 8.451208 9.125312 8.749268 7.655088 38 H 8.975626 10.078571 10.552773 10.035126 8.985241 39 H 11.031228 12.026919 12.331252 11.727406 10.763811 40 H 9.856166 10.565074 10.384234 9.518863 8.775206 41 H 7.454354 8.250936 8.166870 7.307663 6.443756 42 H 4.061337 5.011806 5.103532 4.177754 2.932276 43 H 4.392452 5.618053 6.104442 5.448474 4.159937 21 22 23 24 25 21 C 0.000000 22 C 1.382826 0.000000 23 C 3.793036 2.425034 0.000000 24 C 3.527407 2.222022 1.393115 0.000000 25 C 4.798575 3.597958 2.544309 1.468283 0.000000 26 C 6.015047 4.722033 3.012383 2.501617 1.397126 27 C 7.207965 5.974592 4.393094 3.767489 2.414541 28 C 7.398564 6.315925 5.202681 4.255387 2.787317 29 C 6.453382 5.531615 4.953053 3.747518 2.414461 30 C 5.091452 4.150595 3.779920 2.472142 1.397675 31 C 8.775955 7.728011 6.605696 5.683515 4.215463 32 H 6.484191 7.728417 9.833363 9.944574 11.271560 33 H 4.653200 5.332323 6.744775 7.321324 8.770748 34 H 3.867005 4.577246 6.213290 6.551015 7.915352 35 H 5.998908 7.045080 9.116402 8.855998 9.880017 36 H 1.080505 2.085884 4.455176 3.865678 4.915636 37 H 4.835816 3.483720 1.076972 2.223989 2.929051 38 H 6.196771 4.835507 2.706498 2.735157 2.157721 39 H 8.141768 6.862367 5.047390 4.641312 3.394985 40 H 6.931024 6.170195 5.894857 4.613006 3.395210 41 H 4.456855 3.756216 4.048094 2.657633 2.139977 42 H 2.695353 3.896862 6.108449 5.917591 7.108339 43 H 2.832607 3.576382 5.317503 5.502852 6.823009 26 27 28 29 30 26 C 0.000000 27 C 1.382035 0.000000 28 C 2.404001 1.397495 0.000000 29 C 2.783004 2.421319 1.397700 0.000000 30 C 2.410499 2.783388 2.404165 1.381727 0.000000 31 C 3.708797 2.445703 1.428147 2.448108 3.710288 32 H 12.435391 13.669029 13.850522 12.821025 11.501493 33 H 9.645823 10.994525 11.532421 10.818017 9.445466 34 H 8.921853 10.197351 10.571078 9.743380 8.401947 35 H 11.125190 12.142505 12.049054 10.913975 9.776256 36 H 6.239678 7.306170 7.292230 6.200649 4.906391 37 H 2.878590 4.208543 5.252185 5.286945 4.299245 38 H 1.080668 2.125145 3.377188 3.863581 3.396197 39 H 2.141969 1.080049 2.149792 3.398607 3.863414 40 H 3.863159 3.398522 2.149807 1.080178 2.141855 41 H 3.384333 3.863092 3.387746 2.141899 1.079801 42 H 8.305844 9.452771 9.564157 8.548759 7.265865 43 H 7.825899 9.078138 9.441944 8.634207 7.309153 31 32 33 34 35 31 C 0.000000 32 H 15.201163 0.000000 33 H 12.951887 4.152184 0.000000 34 H 11.955242 4.964259 3.560730 0.000000 35 H 13.251082 5.579644 7.024144 4.254083 0.000000 36 H 8.606780 6.629520 5.416630 4.505781 5.822567 37 H 6.582876 10.696237 7.375472 6.956313 10.033561 38 H 4.568866 12.464647 9.388473 8.837318 11.406298 39 H 2.663615 14.570597 11.724485 11.010590 13.108328 40 H 2.667043 13.135299 11.430791 10.256661 11.029549 41 H 4.586999 10.725023 8.990033 7.847432 8.914919 42 H 10.885325 4.574227 3.829846 4.517609 6.137537 43 H 10.816967 5.148439 2.784121 4.424755 7.181987 36 37 38 39 40 36 H 0.000000 37 H 5.529373 0.000000 38 H 6.592598 2.209881 0.000000 39 H 8.304808 4.652897 2.449316 0.000000 40 H 6.521673 6.307834 4.943703 4.288407 0.000000 41 H 4.095514 4.776715 4.284277 4.943135 2.476075 42 H 2.678931 7.081438 8.471572 10.381619 8.886839 43 H 3.385867 6.143143 7.773520 9.895121 9.165643 41 42 43 41 H 0.000000 42 H 6.528381 0.000000 43 H 6.793376 1.780319 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3366374 0.0584630 0.0557307 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.4824150919 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.4471691114 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-47478.chk" B after Tr= 0.000083 -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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1534. Iteration 1 A*A^-1 deviation from orthogonality is 1.98D-15 for 1198 771. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1534. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 1116 473. Error on total polarization charges = 0.00602 SCF Done: E(RPW6B95D3) = -1756.79213802 A.U. after 5 cycles NFock= 5 Conv=0.88D-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 -0.000000554 -0.000000071 -0.000000079 2 9 -0.000000985 0.000001132 0.000000400 3 9 0.000000491 -0.000000046 0.000000081 4 8 -0.000000826 0.000000004 -0.000000296 5 1 -0.000000915 0.000000218 -0.000000142 6 7 -0.000001143 -0.000000471 -0.000000490 7 7 -0.000000507 -0.000000527 -0.000000389 8 7 -0.000000598 -0.000000561 -0.000000442 9 7 0.000000364 -0.000000059 0.000000060 10 7 0.000002033 0.000000120 0.000000490 11 6 -0.000001072 -0.000000516 -0.000000459 12 6 -0.000001368 -0.000000537 -0.000000570 13 6 -0.000000349 -0.000000573 -0.000000394 14 6 -0.000000401 -0.000000163 -0.000000113 15 6 -0.000000349 0.000000143 -0.000000054 16 6 -0.000000672 0.000000523 0.000000207 17 6 -0.000000612 0.000000872 0.000000313 18 6 -0.000000200 0.000000793 0.000000365 19 6 0.000000089 0.000000589 0.000000222 20 6 0.000000102 0.000000090 0.000000151 21 6 0.000000022 -0.000000134 0.000000004 22 6 -0.000000025 -0.000000036 -0.000000165 23 6 -0.000000300 -0.000000120 -0.000000020 24 6 0.000000257 -0.000000010 -0.000000064 25 6 0.000000617 -0.000000025 0.000000182 26 6 0.000000509 -0.000000018 0.000000152 27 6 0.000000916 -0.000000011 0.000000189 28 6 0.000001335 0.000000088 0.000000372 29 6 0.000001424 0.000000077 0.000000333 30 6 0.000001074 0.000000083 0.000000251 31 6 0.000001714 0.000000107 0.000000403 32 1 -0.000000901 -0.000000448 -0.000000416 33 1 -0.000001408 -0.000000555 -0.000000586 34 1 -0.000001026 0.000000549 0.000000052 35 1 -0.000000097 0.000001100 0.000000573 36 1 0.000000386 -0.000000173 -0.000000003 37 1 -0.000000437 -0.000000001 -0.000000106 38 1 0.000000187 -0.000000024 0.000000018 39 1 0.000000823 0.000000024 0.000000185 40 1 0.000001788 0.000000111 0.000000442 41 1 0.000001129 0.000000044 0.000000269 42 1 -0.000000018 -0.000000755 -0.000000379 43 1 -0.000000496 -0.000000831 -0.000000548 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002033 RMS 0.000000594 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000254 RMS 0.000000049 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= 4.87D-11 DEPred=-2.51D-11 R=-1.94D+00 Trust test=-1.94D+00 RLast= 1.92D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00118 0.00374 0.00562 0.00670 0.01092 Eigenvalues --- 0.01192 0.01448 0.01524 0.01620 0.01842 Eigenvalues --- 0.01854 0.01887 0.01987 0.02093 0.02122 Eigenvalues --- 0.02124 0.02156 0.02182 0.02189 0.02216 Eigenvalues --- 0.02229 0.02235 0.02254 0.02260 0.02309 Eigenvalues --- 0.02316 0.02379 0.02430 0.02508 0.02523 Eigenvalues --- 0.02589 0.03442 0.04340 0.05220 0.05444 Eigenvalues --- 0.05612 0.06220 0.06337 0.07063 0.07480 Eigenvalues --- 0.08066 0.08121 0.09301 0.12795 0.13340 Eigenvalues --- 0.15384 0.15740 0.15838 0.15917 0.15987 Eigenvalues --- 0.16002 0.16007 0.16011 0.16043 0.16127 Eigenvalues --- 0.16250 0.16658 0.19948 0.21680 0.22053 Eigenvalues --- 0.22840 0.23067 0.23343 0.23425 0.23656 Eigenvalues --- 0.23944 0.24360 0.24790 0.24909 0.24939 Eigenvalues --- 0.25208 0.25849 0.25875 0.26305 0.26692 Eigenvalues --- 0.27597 0.31336 0.33003 0.34352 0.34673 Eigenvalues --- 0.34937 0.35396 0.35500 0.35800 0.35862 Eigenvalues --- 0.35884 0.35951 0.35999 0.36098 0.36286 Eigenvalues --- 0.36454 0.36566 0.37041 0.38380 0.39857 Eigenvalues --- 0.40607 0.41202 0.41747 0.42306 0.43012 Eigenvalues --- 0.43751 0.44637 0.45067 0.46122 0.46270 Eigenvalues --- 0.46810 0.47257 0.47452 0.47828 0.49460 Eigenvalues --- 0.49959 0.51695 0.52344 0.52817 0.53536 Eigenvalues --- 0.53623 0.54434 0.54755 0.56347 0.57064 Eigenvalues --- 0.60987 0.67491 1.28703 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 138 137 136 135 134 133 132 131 130 129 RFO step: Lambda=-4.29338083D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.46079 0.53921 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003096 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34424 0.00000 0.00000 0.00000 0.00000 3.34424 R2 3.19374 0.00000 0.00000 0.00000 0.00000 3.19374 R3 2.53761 -0.00000 0.00000 -0.00000 0.00000 2.53761 R4 2.57882 0.00000 0.00000 -0.00000 0.00000 2.57882 R5 1.82276 0.00000 0.00000 -0.00000 0.00000 1.82276 R6 2.66387 -0.00000 -0.00000 -0.00000 -0.00000 2.66387 R7 2.56532 -0.00000 -0.00000 -0.00000 -0.00000 2.56532 R8 2.48643 -0.00000 -0.00000 -0.00000 -0.00000 2.48643 R9 2.55376 -0.00000 -0.00000 0.00000 -0.00000 2.55376 R10 2.48837 0.00000 0.00000 0.00000 0.00000 2.48837 R11 2.54294 0.00000 0.00000 0.00000 0.00000 2.54294 R12 2.71707 -0.00000 -0.00000 -0.00000 -0.00000 2.71707 R13 2.52435 0.00000 0.00000 0.00000 0.00000 2.52435 R14 2.53347 0.00000 -0.00000 -0.00000 -0.00000 2.53347 R15 2.18966 -0.00000 -0.00000 -0.00000 -0.00000 2.18966 R16 2.03527 -0.00000 -0.00000 -0.00000 -0.00000 2.03527 R17 2.03345 0.00000 -0.00000 0.00000 -0.00000 2.03345 R18 2.91675 -0.00000 0.00000 0.00000 0.00000 2.91675 R19 2.04768 -0.00000 -0.00000 -0.00000 -0.00000 2.04768 R20 2.05702 -0.00000 0.00000 -0.00000 -0.00000 2.05702 R21 2.95420 0.00000 0.00000 0.00000 0.00000 2.95420 R22 2.77511 0.00000 0.00000 0.00000 0.00000 2.77511 R23 2.63483 -0.00000 -0.00000 -0.00000 -0.00000 2.63483 R24 2.62753 0.00000 -0.00000 -0.00000 -0.00000 2.62753 R25 2.61390 0.00000 0.00000 0.00000 0.00000 2.61390 R26 2.03921 -0.00000 -0.00000 -0.00000 -0.00000 2.03921 R27 2.63618 -0.00000 -0.00000 -0.00000 -0.00000 2.63618 R28 2.59433 -0.00000 0.00000 -0.00000 -0.00000 2.59433 R29 2.04946 -0.00000 -0.00000 -0.00000 -0.00000 2.04946 R30 2.57046 0.00000 0.00000 -0.00000 0.00000 2.57046 R31 2.61316 0.00000 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3.13738 -0.00000 -0.00000 0.00000 -0.00000 3.13738 D77 -3.12422 0.00000 0.00001 0.00000 0.00001 -3.12421 D78 0.00553 0.00000 0.00000 0.00000 0.00000 0.00554 D79 -3.06115 0.00000 0.00005 -0.00000 0.00005 -3.06110 D80 0.08030 0.00000 0.00005 -0.00000 0.00005 0.08035 D81 0.09287 0.00000 0.00005 -0.00000 0.00005 0.09293 D82 -3.04887 0.00000 0.00005 -0.00000 0.00005 -3.04882 D83 -3.13844 -0.00000 0.00000 0.00000 0.00000 -3.13844 D84 0.01037 0.00000 0.00000 0.00000 0.00000 0.01037 D85 0.00330 -0.00000 0.00000 0.00000 0.00000 0.00330 D86 -3.13108 0.00000 0.00001 0.00000 0.00001 -3.13107 D87 3.13867 -0.00000 -0.00000 -0.00000 -0.00000 3.13867 D88 -0.00176 0.00000 -0.00000 -0.00000 -0.00000 -0.00176 D89 -0.00307 -0.00000 -0.00000 -0.00000 -0.00000 -0.00307 D90 3.13969 0.00000 -0.00000 -0.00000 -0.00000 3.13969 D91 -0.00119 0.00000 -0.00000 0.00000 -0.00000 -0.00119 D92 -3.14033 0.00000 0.00000 -0.00000 0.00000 -3.14033 D93 3.13331 -0.00000 -0.00000 0.00000 -0.00000 3.13331 D94 -0.00582 -0.00000 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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=-2.456305D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230430 5.330084 7.763599 2 9 0 -0.203584 7.355417 1.467822 3 9 0 3.054927 10.102381 4.835538 4 8 0 2.795752 5.892482 5.092402 5 1 0 1.848593 5.713658 5.056492 6 7 0 4.825377 6.250018 1.486281 7 7 0 4.794775 8.246452 2.543000 8 7 0 4.713264 7.233248 3.433528 9 7 0 1.924308 7.702738 8.770838 10 7 0 -0.168178 9.200038 15.905340 11 6 0 4.864253 7.603945 1.395706 12 6 0 4.719674 6.055159 2.783235 13 6 0 4.478088 7.503275 4.826037 14 6 0 2.992696 7.285281 5.184378 15 6 0 2.086293 8.055937 4.170266 16 6 0 1.291248 7.347087 3.270553 17 6 0 0.557309 8.048023 2.330706 18 6 0 0.529591 9.442634 2.312423 19 6 0 1.357707 10.111249 3.179560 20 6 0 2.140994 9.441470 4.067297 21 6 0 2.641615 7.810411 6.510102 22 6 0 2.259322 7.094468 7.629693 23 6 0 1.765555 5.490817 9.380488 24 6 0 1.654982 6.829081 9.751420 25 6 0 1.266453 7.316553 11.080808 26 6 0 1.070431 6.442315 12.152836 27 6 0 0.701207 6.922704 13.394979 28 6 0 0.523251 8.296113 13.582258 29 6 0 0.719741 9.179050 12.516717 30 6 0 1.088536 8.688660 11.278702 31 6 0 0.141663 8.795879 14.864532 32 1 0 4.952233 8.129961 0.460006 33 1 0 4.647793 5.111001 3.294407 34 1 0 1.281015 6.268615 3.235140 35 1 0 -0.185334 9.941250 1.667086 36 1 0 2.660964 8.883477 6.635186 37 1 0 1.585638 4.618593 9.986067 38 1 0 1.211355 5.378261 12.027248 39 1 0 0.551753 6.243773 14.221551 40 1 0 0.581680 10.239937 12.665851 41 1 0 1.242903 9.360580 10.447639 42 1 0 4.763423 8.531827 5.012632 43 1 0 5.075305 6.832103 5.440653 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.047212 0.000000 3 F 5.659343 5.431870 0.000000 4 O 2.787682 4.926842 4.225684 0.000000 5 H 2.760680 4.448073 4.556858 0.964561 0.000000 6 N 6.854542 5.149048 5.403029 4.153470 4.679245 7 N 6.506590 5.189753 3.424511 4.004587 4.627383 8 N 5.341911 5.296632 3.598282 2.868164 3.626225 9 N 2.595714 7.614630 4.745859 4.191340 4.214088 10 N 9.328334 14.554923 11.564737 11.689501 11.572368 11 C 7.256551 5.074439 4.620421 4.568738 5.105756 12 C 5.614810 5.259225 4.833563 3.010015 3.677965 13 C 4.289987 5.763464 2.963247 2.344325 3.189057 14 C 3.325090 4.902439 2.839298 1.409658 1.948159 15 C 4.512548 3.610743 2.359825 2.456462 2.515585 16 C 5.013764 2.341886 3.626484 2.774625 2.483607 17 C 6.301020 1.342844 4.090558 4.157398 3.813999 18 C 7.037133 2.367988 3.630247 5.046518 4.814035 19 C 6.680913 3.600317 2.371265 4.850251 4.806521 20 C 5.529389 4.075037 1.364650 3.751649 3.867892 21 C 2.809333 5.807474 2.868469 2.389997 2.671749 22 C 1.769695 6.640983 4.181845 2.858387 2.949017 23 C 1.690052 8.364480 6.601938 4.428355 4.330531 24 C 2.555302 8.505839 6.069616 4.887231 4.829493 25 C 3.984870 9.724814 7.068442 6.342535 6.261034 26 C 4.674191 10.799369 8.418857 7.288949 7.175972 27 C 6.048752 11.969250 9.429442 8.624457 8.503449 28 C 6.750451 12.172623 9.283162 9.111496 9.006347 29 C 6.299909 11.236380 8.081221 8.380441 8.302903 30 C 4.993988 9.985012 6.883289 7.000251 6.938604 31 C 8.173001 13.478351 10.524959 10.534155 10.421677 32 H 8.281907 5.310184 5.160959 5.578155 6.049693 33 H 5.085795 5.648865 5.461335 2.696953 3.362092 34 H 4.721141 2.551192 4.517277 2.425970 1.986818 35 H 8.016623 2.593563 4.534792 6.083765 5.787700 36 H 3.753036 6.102642 2.208997 3.368145 3.633177 37 H 2.421020 9.124254 7.665421 5.199531 5.056582 38 H 4.384010 10.835713 8.799816 7.132098 7.007853 39 H 6.734830 12.824347 10.452367 9.407460 9.271522 40 H 7.131418 11.590208 8.212775 9.008863 8.943971 41 H 4.942083 9.313974 5.943852 6.566400 6.536923 42 H 4.922909 6.214561 2.327437 3.293059 4.054656 43 H 3.968054 6.627511 3.891377 2.490086 3.436593 6 7 8 9 10 6 N 0.000000 7 N 2.259058 0.000000 8 N 2.184281 1.351394 0.000000 9 N 7.974420 6.879038 6.040329 0.000000 10 N 15.541797 14.286089 13.536721 7.584294 0.000000 11 C 1.357510 1.316787 2.076760 7.940127 15.440283 12 C 1.315764 2.205701 1.345666 6.810284 14.351689 13 C 3.584025 2.421747 1.437812 4.703512 12.133331 14 C 4.255163 3.338894 2.455308 3.765424 11.340037 15 C 4.238832 3.165464 2.849662 4.616953 12.004314 16 C 4.108194 3.689565 3.427785 5.548008 12.853061 17 C 4.707683 4.247417 4.376303 6.592664 13.642733 18 C 5.415633 4.435742 4.862240 6.832539 13.612976 19 C 5.459033 3.961832 4.427996 6.114274 12.849283 20 C 4.904378 3.285438 3.448837 5.019307 12.063574 21 C 5.695825 4.534768 3.753685 2.374247 9.904367 22 C 6.711129 5.799141 4.863013 1.335828 8.877640 23 C 8.500436 7.970003 6.862317 2.299885 7.750569 24 C 8.871259 7.989277 7.030803 1.340654 6.842227 25 C 10.288751 9.284823 8.388584 2.432668 5.374178 26 C 11.309818 10.463010 9.482728 3.708865 4.818763 27 C 12.620553 11.673690 10.743535 4.846350 3.499142 28 C 13.000287 11.836959 11.030984 5.046268 2.586864 29 C 12.128725 10.814372 10.111314 4.202628 3.503085 30 C 10.761156 9.499697 8.763768 2.821337 4.821474 31 C 14.401256 13.182316 12.410044 6.442506 1.158718 32 H 2.145581 2.092183 3.114969 8.855551 16.307115 33 H 2.144345 3.227579 2.127810 6.642723 14.104943 34 H 3.952387 4.091137 3.570743 5.754519 13.085387 35 H 6.226163 5.333015 5.869399 7.741113 14.257544 36 H 6.175031 4.658855 4.145576 2.549082 9.697423 37 H 9.241418 8.880268 7.717138 3.332180 7.687867 38 H 11.177347 10.536525 9.463422 4.063951 5.616822 39 H 13.433205 12.585806 11.605114 5.807130 3.477492 40 H 12.605999 11.144337 10.552059 4.838508 3.483959 41 H 10.139805 8.737299 8.109667 2.454468 5.639452 42 H 4.200672 2.486263 2.045090 4.782475 11.975736 43 H 4.004790 3.236583 2.078591 4.666574 11.941980 11 12 13 14 15 11 C 0.000000 12 C 2.084437 0.000000 13 C 3.453467 2.515639 0.000000 14 C 4.237725 3.203301 1.543477 0.000000 15 C 3.952156 3.586316 2.540896 1.563297 0.000000 16 C 4.043191 3.696034 3.549631 2.561537 1.394291 17 C 4.429581 4.636979 4.679309 3.828358 2.392036 18 C 4.796920 5.408645 5.066557 4.355362 2.792459 19 C 4.665252 5.283158 4.387390 3.831263 2.395129 20 C 4.234387 4.445842 3.129584 2.573405 1.390431 21 C 5.580304 4.613976 2.510586 1.468524 2.417333 22 C 6.775532 5.533683 3.598685 2.560042 3.594718 23 C 8.821791 7.250452 5.670172 4.725814 5.816282 24 C 8.984308 7.651594 5.716980 4.780739 5.730662 25 C 10.335762 9.075548 7.033607 6.144004 6.998173 26 C 11.465527 10.062618 8.149831 7.277712 8.207142 27 C 12.719182 11.380238 9.382358 8.532078 9.396702 28 C 12.955132 11.800454 9.640577 8.811602 9.543918 29 C 11.972252 10.977195 8.722381 7.906698 8.531828 30 C 10.635143 9.606948 7.384517 6.537284 7.205951 31 C 14.322459 13.207099 11.011211 10.203709 10.894789 32 H 1.077018 3.123504 4.436190 5.183914 4.688829 33 H 3.141129 1.076057 2.845640 3.322474 4.000132 34 H 4.243373 3.474789 3.778441 2.786214 2.171969 35 H 5.570904 6.356618 6.137606 5.433727 3.870479 36 H 5.826134 5.203383 2.912030 2.183832 2.662874 37 H 9.667261 7.985404 6.581304 5.669855 6.774181 38 H 11.459800 9.910513 8.188080 7.323576 8.346714 39 H 13.599634 12.175476 10.260513 9.418781 10.327976 40 H 12.341193 11.502237 9.172458 8.397346 8.899926 41 H 9.906434 9.041948 6.746733 5.922040 6.466747 42 H 3.735411 3.332568 1.083584 2.172291 2.846590 43 H 4.123334 2.791412 1.088527 2.146697 3.470712 16 17 18 19 20 16 C 0.000000 17 C 1.383217 0.000000 18 C 2.426819 1.395005 0.000000 19 C 2.766457 2.370251 1.372861 0.000000 20 C 2.396520 2.732307 2.382478 1.360228 0.000000 21 C 3.540175 4.676339 4.974465 4.246738 2.979642 22 C 4.472481 5.646714 6.064586 5.451381 4.267679 23 C 6.403282 7.595960 8.191582 7.743787 6.631638 24 C 6.511703 7.599849 7.964661 7.351893 6.274555 25 C 7.810354 8.809213 9.052500 8.381430 7.380341 26 C 8.930975 9.965733 10.301851 9.698622 8.690050 27 C 10.150480 11.122284 11.366729 10.721594 9.768460 28 C 10.383724 11.254339 11.328006 10.592788 9.719229 29 C 9.443212 10.249899 10.209468 9.405237 8.572136 30 C 8.122276 8.986616 9.015268 8.227534 7.326579 31 C 11.740566 12.562995 12.574745 11.821485 10.999745 32 H 4.681333 4.777194 4.971350 4.923626 4.757696 33 H 4.033243 5.127073 6.056973 5.986680 5.063039 34 H 1.079101 2.123215 3.389754 3.843800 3.391026 35 H 3.388375 2.139210 1.084526 2.167361 3.379733 36 H 3.944283 4.863321 4.851977 3.891947 2.678764 37 H 7.254617 8.451213 9.125317 8.749271 7.655089 38 H 8.975654 10.078608 10.552807 10.035147 8.985250 39 H 11.031252 12.026951 12.331282 11.727425 10.763820 40 H 9.856150 10.565051 10.384212 9.518849 8.775200 41 H 7.454331 8.250906 8.166840 7.307643 6.443747 42 H 4.061336 5.011805 5.103531 4.177754 2.932276 43 H 4.392452 5.618053 6.104442 5.448474 4.159938 21 22 23 24 25 21 C 0.000000 22 C 1.382826 0.000000 23 C 3.793036 2.425034 0.000000 24 C 3.527406 2.222022 1.393115 0.000000 25 C 4.798575 3.597958 2.544308 1.468283 0.000000 26 C 6.015044 4.722032 3.012384 2.501617 1.397126 27 C 7.207963 5.974591 4.393093 3.767489 2.414540 28 C 7.398565 6.315926 5.202679 4.255386 2.787317 29 C 6.453386 5.531617 4.953051 3.747518 2.414461 30 C 5.091456 4.150597 3.779917 2.472142 1.397675 31 C 8.775956 7.728012 6.605694 5.683515 4.215462 32 H 6.484191 7.728417 9.833362 9.944573 11.271559 33 H 4.653199 5.332321 6.744772 7.321321 8.770745 34 H 3.867007 4.577250 6.213297 6.551021 7.915358 35 H 5.998910 7.045083 9.116409 8.856005 9.880025 36 H 1.080505 2.085884 4.455176 3.865677 4.915635 37 H 4.835817 3.483720 1.076972 2.223989 2.929049 38 H 6.196765 4.835503 2.706500 2.735156 2.157721 39 H 8.141764 6.862366 5.047390 4.641312 3.394985 40 H 6.931029 6.170198 5.894855 4.613006 3.395210 41 H 4.456862 3.756220 4.048091 2.657633 2.139977 42 H 2.695353 3.896862 6.108447 5.917589 7.108337 43 H 2.832606 3.576380 5.317499 5.502847 6.823005 26 27 28 29 30 26 C 0.000000 27 C 1.382035 0.000000 28 C 2.404001 1.397495 0.000000 29 C 2.783004 2.421319 1.397700 0.000000 30 C 2.410499 2.783389 2.404165 1.381727 0.000000 31 C 3.708796 2.445703 1.428146 2.448108 3.710288 32 H 12.435385 13.669024 13.850523 12.821031 11.501499 33 H 9.645811 10.994515 11.532418 10.818022 9.445471 34 H 8.921872 10.197369 10.571083 9.743373 8.401938 35 H 11.125217 12.142531 12.049062 10.913964 9.776242 36 H 6.239674 7.306167 7.292230 6.200654 4.906397 37 H 2.878591 4.208542 5.252181 5.286940 4.299240 38 H 1.080668 2.125146 3.377189 3.863581 3.396197 39 H 2.141969 1.080049 2.149792 3.398608 3.863415 40 H 3.863159 3.398522 2.149807 1.080178 2.141855 41 H 3.384333 3.863093 3.387746 2.141899 1.079801 42 H 8.305827 9.452757 9.564157 8.548774 7.265881 43 H 7.825877 9.078119 9.441941 8.634221 7.309169 31 32 33 34 35 31 C 0.000000 32 H 15.201164 0.000000 33 H 12.951885 4.152184 0.000000 34 H 11.955247 4.964254 3.560728 0.000000 35 H 13.251090 5.579642 7.024144 4.254083 0.000000 36 H 8.606781 6.629521 5.416629 4.505782 5.822569 37 H 6.582872 10.696237 7.375471 6.956319 10.033567 38 H 4.568866 12.464634 9.388453 8.837349 11.406339 39 H 2.663615 14.570589 11.724470 11.010616 13.108365 40 H 2.667043 13.135310 11.430801 10.256645 11.029522 41 H 4.586999 10.725035 8.990046 7.847409 8.914884 42 H 10.885325 4.574227 3.829846 4.517607 6.137536 43 H 10.816965 5.148439 2.784121 4.424754 7.181986 36 37 38 39 40 36 H 0.000000 37 H 5.529373 0.000000 38 H 6.592590 2.209888 0.000000 39 H 8.304803 4.652898 2.449317 0.000000 40 H 6.521681 6.307827 4.943704 4.288407 0.000000 41 H 4.095525 4.776710 4.284276 4.943136 2.476075 42 H 2.678931 7.081438 8.471540 10.381596 8.886865 43 H 3.385866 6.143141 7.773480 9.895091 9.165669 41 42 43 41 H 0.000000 42 H 6.528414 0.000000 43 H 6.793409 1.780319 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3366376 0.0584630 0.0557307 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.4822657495 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.4470197700 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-47478.chk" B after Tr= -0.000045 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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1629. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2061 303. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1629. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 3416 2619. Error on total polarization charges = 0.00602 SCF Done: E(RPW6B95D3) = -1756.79213802 A.U. after 5 cycles NFock= 5 Conv=0.67D-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 -0.000000580 -0.000000064 -0.000000143 2 9 -0.000000989 0.000001116 0.000000379 3 9 0.000000507 -0.000000102 0.000000071 4 8 -0.000000855 -0.000000066 -0.000000215 5 1 -0.000000910 0.000000216 -0.000000079 6 7 -0.000001334 -0.000000477 -0.000000553 7 7 -0.000000527 -0.000000558 -0.000000387 8 7 -0.000000700 -0.000000556 -0.000000467 9 7 0.000000364 -0.000000054 0.000000011 10 7 0.000002028 0.000000127 0.000000492 11 6 -0.000000920 -0.000000485 -0.000000444 12 6 -0.000001181 -0.000000524 -0.000000526 13 6 -0.000000393 -0.000000584 -0.000000393 14 6 -0.000000392 -0.000000101 -0.000000133 15 6 -0.000000288 0.000000128 0.000000070 16 6 -0.000000672 0.000000526 0.000000146 17 6 -0.000000628 0.000000856 0.000000297 18 6 -0.000000201 0.000000797 0.000000392 19 6 0.000000125 0.000000613 0.000000248 20 6 0.000000091 0.000000116 0.000000123 21 6 -0.000000002 -0.000000152 -0.000000064 22 6 -0.000000039 -0.000000063 -0.000000042 23 6 -0.000000238 -0.000000076 -0.000000108 24 6 0.000000242 -0.000000009 0.000000009 25 6 0.000000608 -0.000000001 0.000000150 26 6 0.000000514 -0.000000022 0.000000105 27 6 0.000000869 0.000000034 0.000000208 28 6 0.000001342 0.000000071 0.000000341 29 6 0.000001449 0.000000079 0.000000369 30 6 0.000001093 0.000000053 0.000000245 31 6 0.000001723 0.000000097 0.000000412 32 1 -0.000000912 -0.000000448 -0.000000434 33 1 -0.000001397 -0.000000550 -0.000000585 34 1 -0.000001038 0.000000537 0.000000059 35 1 -0.000000122 0.000001099 0.000000564 36 1 0.000000366 -0.000000155 0.000000003 37 1 -0.000000428 -0.000000020 -0.000000105 38 1 0.000000160 -0.000000042 0.000000010 39 1 0.000000804 0.000000016 0.000000178 40 1 0.000001808 0.000000111 0.000000444 41 1 0.000001156 0.000000051 0.000000273 42 1 -0.000000021 -0.000000709 -0.000000377 43 1 -0.000000482 -0.000000826 -0.000000541 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002028 RMS 0.000000593 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 0.000000013 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= -2.96D-11 DEPred=-2.46D-11 R= 1.20D+00 Trust test= 1.20D+00 RLast= 1.03D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 ITU= 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00118 0.00374 0.00562 0.00670 0.01092 Eigenvalues --- 0.01192 0.01448 0.01524 0.01620 0.01842 Eigenvalues --- 0.01854 0.01887 0.01987 0.02093 0.02122 Eigenvalues --- 0.02124 0.02156 0.02182 0.02189 0.02216 Eigenvalues --- 0.02229 0.02235 0.02254 0.02260 0.02309 Eigenvalues --- 0.02316 0.02379 0.02430 0.02508 0.02523 Eigenvalues --- 0.02589 0.03442 0.04340 0.05220 0.05444 Eigenvalues --- 0.05612 0.06220 0.06337 0.07063 0.07480 Eigenvalues --- 0.08066 0.08121 0.09301 0.12795 0.13340 Eigenvalues --- 0.15384 0.15740 0.15838 0.15917 0.15987 Eigenvalues --- 0.16002 0.16007 0.16011 0.16043 0.16127 Eigenvalues --- 0.16250 0.16658 0.19948 0.21680 0.22053 Eigenvalues --- 0.22840 0.23067 0.23343 0.23425 0.23656 Eigenvalues --- 0.23944 0.24360 0.24790 0.24909 0.24939 Eigenvalues --- 0.25208 0.25849 0.25875 0.26305 0.26692 Eigenvalues --- 0.27597 0.31336 0.33003 0.34352 0.34673 Eigenvalues --- 0.34937 0.35396 0.35500 0.35800 0.35862 Eigenvalues --- 0.35884 0.35951 0.35999 0.36098 0.36286 Eigenvalues --- 0.36454 0.36566 0.37041 0.38380 0.39857 Eigenvalues --- 0.40607 0.41202 0.41747 0.42306 0.43012 Eigenvalues --- 0.43751 0.44637 0.45067 0.46122 0.46270 Eigenvalues --- 0.46810 0.47257 0.47452 0.47828 0.49460 Eigenvalues --- 0.49959 0.51695 0.52344 0.52817 0.53536 Eigenvalues --- 0.53623 0.54434 0.54755 0.56347 0.57064 Eigenvalues --- 0.60987 0.67491 1.28703 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 139 138 137 136 135 134 133 132 131 130 RFO step: Lambda=-1.06746016D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.17850229D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000173 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34424 -0.00000 0.00000 -0.00000 -0.00000 3.34424 R2 3.19374 -0.00000 0.00000 -0.00000 -0.00000 3.19374 R3 2.53761 0.00000 0.00000 0.00000 0.00000 2.53761 R4 2.57882 0.00000 0.00000 0.00000 0.00000 2.57882 R5 1.82276 0.00000 0.00000 -0.00000 -0.00000 1.82276 R6 2.66387 0.00000 0.00000 0.00000 0.00000 2.66387 R7 2.56532 -0.00000 0.00000 -0.00000 -0.00000 2.56532 R8 2.48643 0.00000 0.00000 0.00000 0.00000 2.48643 R9 2.55376 -0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48837 -0.00000 0.00000 -0.00000 -0.00000 2.48837 R11 2.54294 0.00000 0.00000 -0.00000 -0.00000 2.54294 R12 2.71707 0.00000 0.00000 0.00000 0.00000 2.71707 R13 2.52435 -0.00000 0.00000 -0.00000 -0.00000 2.52435 R14 2.53347 -0.00000 0.00000 -0.00000 -0.00000 2.53347 R15 2.18966 -0.00000 0.00000 -0.00000 -0.00000 2.18966 R16 2.03527 0.00000 0.00000 0.00000 0.00000 2.03527 R17 2.03345 0.00000 0.00000 0.00000 0.00000 2.03345 R18 2.91675 -0.00000 0.00000 -0.00000 -0.00000 2.91675 R19 2.04768 -0.00000 0.00000 -0.00000 -0.00000 2.04768 R20 2.05702 0.00000 0.00000 0.00000 0.00000 2.05702 R21 2.95420 -0.00000 0.00000 -0.00000 -0.00000 2.95420 R22 2.77511 -0.00000 0.00000 -0.00000 -0.00000 2.77511 R23 2.63483 -0.00000 0.00000 -0.00000 -0.00000 2.63483 R24 2.62753 0.00000 0.00000 0.00000 0.00000 2.62753 R25 2.61390 0.00000 0.00000 0.00000 0.00000 2.61390 R26 2.03921 -0.00000 0.00000 -0.00000 -0.00000 2.03921 R27 2.63618 -0.00000 0.00000 -0.00000 -0.00000 2.63618 R28 2.59433 0.00000 0.00000 0.00000 0.00000 2.59433 R29 2.04946 -0.00000 0.00000 -0.00000 -0.00000 2.04946 R30 2.57046 0.00000 0.00000 0.00000 0.00000 2.57046 R31 2.61316 -0.00000 0.00000 -0.00000 -0.00000 2.61316 R32 2.04186 -0.00000 0.00000 -0.00000 -0.00000 2.04186 R33 2.63261 0.00000 0.00000 0.00000 0.00000 2.63261 R34 2.03518 -0.00000 0.00000 -0.00000 -0.00000 2.03518 R35 2.77465 0.00000 0.00000 0.00000 0.00000 2.77465 R36 2.64018 0.00000 0.00000 0.00000 0.00000 2.64018 R37 2.64122 0.00000 0.00000 0.00000 0.00000 2.64122 R38 2.61167 0.00000 0.00000 0.00000 0.00000 2.61167 R39 2.04217 -0.00000 0.00000 -0.00000 -0.00000 2.04217 R40 2.64088 -0.00000 0.00000 -0.00000 -0.00000 2.64088 R41 2.04100 -0.00000 0.00000 -0.00000 -0.00000 2.04100 R42 2.64127 -0.00000 0.00000 -0.00000 -0.00000 2.64127 R43 2.69881 -0.00000 0.00000 -0.00000 -0.00000 2.69881 R44 2.61109 0.00000 0.00000 0.00000 0.00000 2.61109 R45 2.04124 -0.00000 0.00000 -0.00000 -0.00000 2.04124 R46 2.04053 0.00000 0.00000 -0.00000 -0.00000 2.04053 A1 1.55286 -0.00000 0.00000 0.00000 0.00000 1.55286 A2 1.89948 0.00000 0.00000 0.00000 0.00000 1.89948 A3 1.78828 -0.00000 0.00000 -0.00000 -0.00000 1.78828 A4 1.78391 0.00000 0.00000 0.00000 0.00000 1.78391 A5 1.91521 -0.00000 0.00000 0.00000 0.00000 1.91521 A6 2.10281 -0.00000 0.00000 0.00000 0.00000 2.10281 A7 2.25650 0.00000 0.00000 0.00000 0.00000 2.25650 A8 1.95894 -0.00000 0.00000 -0.00000 -0.00000 1.95894 A9 2.01197 0.00000 0.00000 0.00000 0.00000 2.01197 A10 2.15007 -0.00000 0.00000 -0.00000 -0.00000 2.15007 A11 2.12112 -0.00000 0.00000 0.00000 0.00000 2.12112 A12 1.92524 0.00000 0.00000 0.00000 0.00000 1.92524 A13 2.21875 -0.00000 0.00000 -0.00000 -0.00000 2.21875 A14 2.13919 0.00000 0.00000 0.00000 0.00000 2.13919 A15 1.93450 0.00000 0.00000 0.00000 0.00000 1.93450 A16 1.87756 -0.00000 0.00000 -0.00000 -0.00000 1.87756 A17 1.91910 -0.00000 0.00000 -0.00000 -0.00000 1.91910 A18 1.92570 -0.00000 0.00000 -0.00000 -0.00000 1.92570 A19 1.88581 0.00000 0.00000 0.00000 0.00000 1.88581 A20 1.92151 0.00000 0.00000 -0.00000 -0.00000 1.92151 A21 1.83263 0.00000 0.00000 0.00000 0.00000 1.83263 A22 1.94308 -0.00000 0.00000 -0.00000 -0.00000 1.94308 A23 1.95931 -0.00000 0.00000 -0.00000 -0.00000 1.95931 A24 1.91532 -0.00000 0.00000 0.00000 0.00000 1.91532 A25 1.97051 -0.00000 0.00000 -0.00000 -0.00000 1.97051 A26 1.84494 0.00000 0.00000 0.00000 0.00000 1.84494 A27 2.09276 0.00000 0.00000 0.00000 0.00000 2.09276 A28 2.11351 0.00000 0.00000 0.00000 0.00000 2.11351 A29 2.07288 -0.00000 0.00000 -0.00000 -0.00000 2.07288 A30 2.07531 0.00000 0.00000 -0.00000 -0.00000 2.07531 A31 2.13493 -0.00000 0.00000 0.00000 0.00000 2.13493 A32 2.07045 -0.00000 0.00000 -0.00000 -0.00000 2.07045 A33 2.06678 -0.00000 0.00000 -0.00000 -0.00000 2.06678 A34 2.08972 -0.00000 0.00000 -0.00000 -0.00000 2.08972 A35 2.12474 0.00000 0.00000 0.00000 0.00000 2.12474 A36 2.05626 0.00000 0.00000 0.00000 0.00000 2.05626 A37 2.07205 -0.00000 0.00000 -0.00000 -0.00000 2.07205 A38 2.15264 -0.00000 0.00000 -0.00000 -0.00000 2.15264 A39 2.11738 -0.00000 0.00000 -0.00000 -0.00000 2.11738 A40 2.05698 -0.00000 0.00000 -0.00000 -0.00000 2.05698 A41 2.11133 -0.00000 0.00000 -0.00000 -0.00000 2.11133 A42 2.11337 0.00000 0.00000 0.00000 0.00000 2.11337 A43 2.22921 0.00000 0.00000 -0.00000 -0.00000 2.22921 A44 2.04357 -0.00000 0.00000 -0.00000 -0.00000 2.04357 A45 2.01020 -0.00000 0.00000 0.00000 0.00000 2.01020 A46 1.96628 0.00000 0.00000 0.00000 0.00000 1.96628 A47 2.19193 -0.00000 0.00000 0.00000 0.00000 2.19193 A48 2.12377 -0.00000 0.00000 -0.00000 -0.00000 2.12377 A49 1.94758 -0.00000 0.00000 0.00000 0.00000 1.94758 A50 2.10236 0.00000 0.00000 -0.00000 -0.00000 2.10236 A51 2.23321 -0.00000 0.00000 0.00000 0.00000 2.23321 A52 1.99908 -0.00000 0.00000 -0.00000 -0.00000 1.99908 A53 2.09328 0.00000 0.00000 0.00000 0.00000 2.09328 A54 2.19076 -0.00000 0.00000 0.00000 0.00000 2.19076 A55 2.12246 0.00000 0.00000 0.00000 0.00000 2.12246 A56 2.08037 -0.00000 0.00000 -0.00000 -0.00000 2.08037 A57 2.08036 -0.00000 0.00000 -0.00000 -0.00000 2.08036 A58 2.10554 -0.00000 0.00000 -0.00000 -0.00000 2.10554 A59 2.10442 0.00000 0.00000 0.00000 0.00000 2.10442 A60 2.07321 0.00000 0.00000 -0.00000 -0.00000 2.07321 A61 2.08986 0.00000 0.00000 0.00000 0.00000 2.08986 A62 2.10170 -0.00000 0.00000 -0.00000 -0.00000 2.10170 A63 2.09162 -0.00000 0.00000 0.00000 0.00000 2.09162 A64 2.09527 0.00000 0.00000 0.00000 0.00000 2.09527 A65 2.09238 0.00000 0.00000 0.00000 0.00000 2.09238 A66 2.09554 -0.00000 0.00000 -0.00000 -0.00000 2.09554 A67 2.09022 0.00000 0.00000 0.00000 0.00000 2.09022 A68 2.09117 0.00000 0.00000 0.00000 0.00000 2.09117 A69 2.10179 -0.00000 0.00000 -0.00000 -0.00000 2.10179 A70 2.10512 -0.00000 0.00000 0.00000 0.00000 2.10512 A71 2.07568 -0.00000 0.00000 -0.00000 -0.00000 2.07568 A72 2.10239 0.00000 0.00000 0.00000 0.00000 2.10239 A73 3.14039 0.00000 0.00000 0.00000 0.00000 3.14039 A74 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D1 -0.00331 0.00000 0.00000 0.00000 0.00000 -0.00331 D2 3.08612 0.00000 0.00000 0.00000 0.00000 3.08612 D3 -0.00231 -0.00000 0.00000 0.00000 0.00000 -0.00231 D4 3.13036 -0.00000 0.00000 0.00000 0.00000 3.13036 D5 -2.86312 0.00000 0.00000 0.00000 0.00000 -2.86311 D6 -0.79163 0.00000 0.00000 0.00000 0.00000 -0.79163 D7 1.27285 0.00000 0.00000 0.00000 0.00000 1.27285 D8 0.00408 -0.00000 0.00000 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0.00822 D27 -3.08352 -0.00000 0.00000 -0.00000 -0.00000 -3.08352 D28 -0.01022 0.00000 0.00000 0.00000 0.00000 -0.01022 D29 -3.14069 0.00000 0.00000 -0.00000 -0.00000 -3.14069 D30 1.21083 -0.00000 0.00000 0.00000 0.00000 1.21083 D31 -0.87924 0.00000 0.00000 -0.00000 -0.00000 -0.87924 D32 -2.93236 -0.00000 0.00000 -0.00000 -0.00000 -2.93236 D33 -2.99446 -0.00000 0.00000 -0.00000 -0.00000 -2.99446 D34 1.19865 0.00000 0.00000 -0.00000 -0.00000 1.19865 D35 -0.85447 -0.00000 0.00000 -0.00000 -0.00000 -0.85447 D36 -0.89297 -0.00000 0.00000 -0.00000 -0.00000 -0.89297 D37 -2.98304 0.00000 0.00000 -0.00000 -0.00000 -2.98304 D38 1.24702 -0.00000 0.00000 -0.00000 -0.00000 1.24702 D39 -0.07081 -0.00000 0.00000 -0.00000 -0.00000 -0.07081 D40 -3.11477 -0.00000 0.00000 -0.00000 -0.00000 -3.11477 D41 1.95042 -0.00000 0.00000 -0.00000 -0.00000 1.95042 D42 -1.09354 -0.00000 0.00000 -0.00000 -0.00000 -1.09354 D43 -2.20288 -0.00000 0.00000 -0.00000 -0.00000 -2.20289 D44 1.03634 -0.00000 0.00000 -0.00000 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-3.13603 D63 -3.10264 0.00000 0.00000 0.00000 0.00000 -3.10264 D64 0.10828 0.00000 0.00000 -0.00000 -0.00000 0.10828 D65 0.10687 0.00000 0.00000 0.00000 0.00000 0.10687 D66 -2.96539 0.00000 0.00000 -0.00000 -0.00000 -2.96539 D67 -0.04617 -0.00000 0.00000 -0.00000 -0.00000 -0.04617 D68 3.02264 0.00000 0.00000 0.00000 0.00000 3.02264 D69 3.03001 0.00000 0.00000 -0.00000 -0.00000 3.03001 D70 -0.05150 -0.00000 0.00000 -0.00000 -0.00000 -0.05150 D71 0.09394 -0.00000 0.00000 -0.00000 -0.00000 0.09394 D72 -3.10423 -0.00000 0.00000 -0.00000 -0.00000 -3.10423 D73 -3.07043 -0.00000 0.00000 -0.00000 -0.00000 -3.07043 D74 0.01459 -0.00000 0.00000 -0.00000 -0.00000 0.01459 D75 0.00762 0.00000 0.00000 -0.00000 -0.00000 0.00762 D76 3.13738 -0.00000 0.00000 0.00000 0.00000 3.13738 D77 -3.12421 0.00000 0.00000 -0.00000 -0.00000 -3.12422 D78 0.00554 0.00000 0.00000 -0.00000 -0.00000 0.00554 D79 -3.06110 -0.00000 0.00000 -0.00000 -0.00000 -3.06110 D80 0.08035 -0.00000 0.00000 -0.00000 -0.00000 0.08034 D81 0.09293 -0.00000 0.00000 -0.00000 -0.00000 0.09292 D82 -3.04882 -0.00000 0.00000 -0.00000 -0.00000 -3.04882 D83 -3.13844 0.00000 0.00000 -0.00000 -0.00000 -3.13844 D84 0.01037 0.00000 0.00000 -0.00000 -0.00000 0.01037 D85 0.00330 0.00000 0.00000 -0.00000 -0.00000 0.00330 D86 -3.13107 0.00000 0.00000 -0.00000 -0.00000 -3.13107 D87 3.13867 0.00000 0.00000 0.00000 0.00000 3.13867 D88 -0.00176 0.00000 0.00000 0.00000 0.00000 -0.00176 D89 -0.00307 0.00000 0.00000 0.00000 0.00000 -0.00307 D90 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D91 -0.00119 -0.00000 0.00000 -0.00000 -0.00000 -0.00119 D92 -3.14033 0.00000 0.00000 0.00000 0.00000 -3.14033 D93 3.13331 -0.00000 0.00000 0.00000 0.00000 3.13331 D94 -0.00582 0.00000 0.00000 0.00000 0.00000 -0.00582 D95 -0.00119 0.00000 0.00000 0.00000 0.00000 -0.00119 D96 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 D97 3.13796 -0.00000 0.00000 0.00000 0.00000 3.13796 D98 -0.00250 -0.00000 0.00000 0.00000 0.00000 -0.00250 D99 0.00142 0.00000 0.00000 -0.00000 -0.00000 0.00142 D100 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14100 D101 -3.14131 0.00000 0.00000 -0.00000 -0.00000 -3.14131 D102 -0.00054 -0.00000 0.00000 -0.00000 -0.00000 -0.00054 D103 0.00073 -0.00000 0.00000 -0.00000 -0.00000 0.00073 D104 3.14114 -0.00000 0.00000 -0.00000 -0.00000 3.14114 D105 -3.14003 0.00000 0.00000 0.00000 0.00000 -3.14003 D106 0.00038 0.00000 0.00000 -0.00000 -0.00000 0.00038 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=-9.822149D-14 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230431 5.330084 7.763599 2 9 0 -0.203583 7.355416 1.467822 3 9 0 3.054925 10.102381 4.835538 4 8 0 2.795753 5.892482 5.092402 5 1 0 1.848593 5.713658 5.056492 6 7 0 4.825378 6.250018 1.486281 7 7 0 4.794774 8.246452 2.543000 8 7 0 4.713264 7.233249 3.433528 9 7 0 1.924308 7.702738 8.770838 10 7 0 -0.168178 9.200038 15.905340 11 6 0 4.864253 7.603945 1.395706 12 6 0 4.719675 6.055160 2.783236 13 6 0 4.478088 7.503275 4.826037 14 6 0 2.992696 7.285281 5.184378 15 6 0 2.086293 8.055936 4.170266 16 6 0 1.291248 7.347086 3.270553 17 6 0 0.557309 8.048022 2.330705 18 6 0 0.529590 9.442633 2.312423 19 6 0 1.357705 10.111248 3.179560 20 6 0 2.140993 9.441470 4.067297 21 6 0 2.641615 7.810412 6.510102 22 6 0 2.259322 7.094469 7.629693 23 6 0 1.765555 5.490817 9.380488 24 6 0 1.654982 6.829081 9.751420 25 6 0 1.266453 7.316553 11.080808 26 6 0 1.070428 6.442315 12.152835 27 6 0 0.701204 6.922704 13.394978 28 6 0 0.523251 8.296113 13.582258 29 6 0 0.719745 9.179050 12.516717 30 6 0 1.088539 8.688661 11.278703 31 6 0 0.141664 8.795879 14.864532 32 1 0 4.952233 8.129961 0.460006 33 1 0 4.647794 5.111002 3.294407 34 1 0 1.281015 6.268615 3.235140 35 1 0 -0.185335 9.941249 1.667086 36 1 0 2.660963 8.883477 6.635186 37 1 0 1.585639 4.618593 9.986067 38 1 0 1.211350 5.378260 12.027247 39 1 0 0.551748 6.243772 14.221550 40 1 0 0.581686 10.239938 12.665852 41 1 0 1.242908 9.360580 10.447640 42 1 0 4.763422 8.531828 5.012632 43 1 0 5.075305 6.832104 5.440653 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.047212 0.000000 3 F 5.659342 5.431870 0.000000 4 O 2.787682 4.926842 4.225684 0.000000 5 H 2.760681 4.448073 4.556858 0.964561 0.000000 6 N 6.854542 5.149048 5.403029 4.153471 4.679245 7 N 6.506590 5.189753 3.424511 4.004587 4.627383 8 N 5.341910 5.296632 3.598283 2.868165 3.626224 9 N 2.595714 7.614630 4.745858 4.191340 4.214088 10 N 9.328334 14.554923 11.564736 11.689501 11.572369 11 C 7.256551 5.074439 4.620422 4.568738 5.105756 12 C 5.614810 5.259225 4.833564 3.010015 3.677965 13 C 4.289987 5.763464 2.963247 2.344325 3.189057 14 C 3.325090 4.902439 2.839298 1.409658 1.948159 15 C 4.512548 3.610743 2.359825 2.456462 2.515585 16 C 5.013764 2.341886 3.626484 2.774625 2.483606 17 C 6.301020 1.342844 4.090558 4.157398 3.813998 18 C 7.037132 2.367988 3.630247 5.046518 4.814035 19 C 6.680913 3.600317 2.371265 4.850251 4.806521 20 C 5.529389 4.075037 1.364651 3.751648 3.867892 21 C 2.809333 5.807474 2.868469 2.389997 2.671749 22 C 1.769695 6.640983 4.181845 2.858387 2.949017 23 C 1.690052 8.364480 6.601937 4.428355 4.330531 24 C 2.555302 8.505839 6.069615 4.887231 4.829494 25 C 3.984870 9.724814 7.068442 6.342534 6.261034 26 C 4.674191 10.799368 8.418857 7.288949 7.175972 27 C 6.048752 11.969249 9.429441 8.624457 8.503449 28 C 6.750451 12.172623 9.283161 9.111496 9.006348 29 C 6.299909 11.236381 8.081220 8.380441 8.302904 30 C 4.993988 9.985014 6.883288 7.000251 6.938605 31 C 8.173001 13.478352 10.524958 10.534155 10.421677 32 H 8.281907 5.310185 5.160960 5.578155 6.049693 33 H 5.085795 5.648865 5.461336 2.696953 3.362092 34 H 4.721141 2.551192 4.517277 2.425970 1.986818 35 H 8.016623 2.593563 4.534792 6.083765 5.787699 36 H 3.753036 6.102642 2.208996 3.368145 3.633177 37 H 2.421020 9.124254 7.665421 5.199531 5.056582 38 H 4.384010 10.835711 8.799816 7.132098 7.007852 39 H 6.734830 12.824346 10.452367 9.407460 9.271522 40 H 7.131418 11.590211 8.212773 9.008863 8.943972 41 H 4.942083 9.313976 5.943851 6.566400 6.536925 42 H 4.922909 6.214561 2.327437 3.293059 4.054656 43 H 3.968054 6.627511 3.891377 2.490086 3.436593 6 7 8 9 10 6 N 0.000000 7 N 2.259058 0.000000 8 N 2.184281 1.351394 0.000000 9 N 7.974420 6.879038 6.040328 0.000000 10 N 15.541797 14.286089 13.536721 7.584294 0.000000 11 C 1.357510 1.316787 2.076760 7.940127 15.440283 12 C 1.315764 2.205701 1.345666 6.810284 14.351689 13 C 3.584025 2.421747 1.437812 4.703512 12.133331 14 C 4.255163 3.338894 2.455308 3.765424 11.340037 15 C 4.238833 3.165464 2.849662 4.616953 12.004314 16 C 4.108194 3.689565 3.427785 5.548008 12.853061 17 C 4.707683 4.247418 4.376303 6.592664 13.642733 18 C 5.415634 4.435743 4.862240 6.832539 13.612975 19 C 5.459034 3.961833 4.427996 6.114274 12.849283 20 C 4.904379 3.285438 3.448837 5.019306 12.063573 21 C 5.695825 4.534768 3.753685 2.374247 9.904367 22 C 6.711129 5.799141 4.863013 1.335828 8.877640 23 C 8.500436 7.970003 6.862317 2.299885 7.750570 24 C 8.871259 7.989277 7.030803 1.340654 6.842227 25 C 10.288751 9.284823 8.388584 2.432668 5.374178 26 C 11.309819 10.463011 9.482728 3.708865 4.818763 27 C 12.620554 11.673690 10.743535 4.846350 3.499142 28 C 13.000287 11.836958 11.030984 5.046268 2.586864 29 C 12.128725 10.814372 10.111313 4.202628 3.503085 30 C 10.761155 9.499696 8.763767 2.821337 4.821474 31 C 14.401256 13.182316 12.410044 6.442506 1.158718 32 H 2.145581 2.092183 3.114969 8.855551 16.307115 33 H 2.144345 3.227579 2.127810 6.642723 14.104943 34 H 3.952387 4.091137 3.570743 5.754519 13.085387 35 H 6.226164 5.333015 5.869400 7.741113 14.257544 36 H 6.175032 4.658855 4.145576 2.549082 9.697422 37 H 9.241418 8.880267 7.717138 3.332180 7.687867 38 H 11.177348 10.536526 9.463423 4.063952 5.616822 39 H 13.433206 12.585806 11.605115 5.807130 3.477492 40 H 12.605998 11.144336 10.552057 4.838507 3.483959 41 H 10.139805 8.737298 8.109665 2.454468 5.639452 42 H 4.200672 2.486263 2.045090 4.782475 11.975736 43 H 4.004790 3.236583 2.078591 4.666574 11.941980 11 12 13 14 15 11 C 0.000000 12 C 2.084437 0.000000 13 C 3.453467 2.515639 0.000000 14 C 4.237725 3.203301 1.543477 0.000000 15 C 3.952157 3.586316 2.540896 1.563297 0.000000 16 C 4.043191 3.696034 3.549630 2.561537 1.394291 17 C 4.429582 4.636979 4.679309 3.828358 2.392036 18 C 4.796921 5.408646 5.066557 4.355362 2.792459 19 C 4.665253 5.283159 4.387391 3.831263 2.395129 20 C 4.234388 4.445842 3.129584 2.573405 1.390431 21 C 5.580305 4.613976 2.510586 1.468524 2.417333 22 C 6.775532 5.533683 3.598685 2.560042 3.594718 23 C 8.821791 7.250452 5.670172 4.725814 5.816281 24 C 8.984308 7.651594 5.716980 4.780739 5.730662 25 C 10.335762 9.075548 7.033607 6.144004 6.998173 26 C 11.465528 10.062618 8.149831 7.277712 8.207141 27 C 12.719182 11.380238 9.382359 8.532078 9.396702 28 C 12.955132 11.800454 9.640577 8.811602 9.543918 29 C 11.972251 10.977194 8.722381 7.906698 8.531828 30 C 10.635143 9.606947 7.384516 6.537284 7.205951 31 C 14.322459 13.207098 11.011211 10.203709 10.894789 32 H 1.077018 3.123504 4.436190 5.183914 4.688830 33 H 3.141129 1.076057 2.845640 3.322474 4.000132 34 H 4.243374 3.474789 3.778441 2.786214 2.171969 35 H 5.570905 6.356619 6.137606 5.433727 3.870479 36 H 5.826134 5.203383 2.912030 2.183831 2.662874 37 H 9.667261 7.985404 6.581303 5.669854 6.774181 38 H 11.459801 9.910513 8.188082 7.323576 8.346713 39 H 13.599634 12.175476 10.260514 9.418781 10.327975 40 H 12.341193 11.502236 9.172457 8.397346 8.899926 41 H 9.906434 9.041947 6.746732 5.922040 6.466748 42 H 3.735410 3.332568 1.083584 2.172291 2.846590 43 H 4.123334 2.791412 1.088527 2.146697 3.470712 16 17 18 19 20 16 C 0.000000 17 C 1.383217 0.000000 18 C 2.426819 1.395005 0.000000 19 C 2.766458 2.370251 1.372861 0.000000 20 C 2.396520 2.732306 2.382478 1.360228 0.000000 21 C 3.540175 4.676339 4.974465 4.246738 2.979642 22 C 4.472481 5.646714 6.064586 5.451381 4.267679 23 C 6.403282 7.595959 8.191581 7.743787 6.631637 24 C 6.511703 7.599849 7.964661 7.351893 6.274554 25 C 7.810354 8.809213 9.052500 8.381430 7.380341 26 C 8.930975 9.965732 10.301850 9.698621 8.690050 27 C 10.150480 11.122283 11.366728 10.721593 9.768460 28 C 10.383724 11.254339 11.328006 10.592787 9.719229 29 C 9.443213 10.249900 10.209468 9.405237 8.572136 30 C 8.122277 8.986617 9.015268 8.227534 7.326579 31 C 11.740566 12.562995 12.574744 11.821485 10.999745 32 H 4.681333 4.777195 4.971351 4.923628 4.757697 33 H 4.033243 5.127073 6.056974 5.986681 5.063039 34 H 1.079101 2.123215 3.389754 3.843801 3.391025 35 H 3.388375 2.139210 1.084526 2.167361 3.379733 36 H 3.944283 4.863321 4.851977 3.891947 2.678764 37 H 7.254617 8.451213 9.125316 8.749271 7.655089 38 H 8.975653 10.078606 10.552806 10.035145 8.985249 39 H 11.031251 12.026950 12.331281 11.727424 10.763820 40 H 9.856151 10.565053 10.384214 9.518849 8.775200 41 H 7.454333 8.250908 8.166842 7.307644 6.443747 42 H 4.061336 5.011805 5.103531 4.177754 2.932276 43 H 4.392452 5.618053 6.104442 5.448475 4.159938 21 22 23 24 25 21 C 0.000000 22 C 1.382826 0.000000 23 C 3.793036 2.425034 0.000000 24 C 3.527406 2.222022 1.393115 0.000000 25 C 4.798575 3.597958 2.544308 1.468283 0.000000 26 C 6.015044 4.722032 3.012384 2.501617 1.397126 27 C 7.207963 5.974591 4.393094 3.767489 2.414540 28 C 7.398565 6.315926 5.202679 4.255387 2.787317 29 C 6.453385 5.531617 4.953051 3.747518 2.414461 30 C 5.091456 4.150597 3.779918 2.472142 1.397675 31 C 8.775956 7.728012 6.605694 5.683515 4.215462 32 H 6.484191 7.728417 9.833362 9.944573 11.271559 33 H 4.653199 5.332321 6.744771 7.321320 8.770745 34 H 3.867007 4.577250 6.213297 6.551021 7.915358 35 H 5.998910 7.045083 9.116408 8.856005 9.880025 36 H 1.080505 2.085884 4.455175 3.865677 4.915635 37 H 4.835816 3.483720 1.076972 2.223989 2.929049 38 H 6.196765 4.835503 2.706500 2.735156 2.157721 39 H 8.141765 6.862366 5.047390 4.641312 3.394985 40 H 6.931029 6.170197 5.894855 4.613006 3.395210 41 H 4.456861 3.756219 4.048091 2.657633 2.139977 42 H 2.695353 3.896862 6.108447 5.917589 7.108337 43 H 2.832606 3.576380 5.317499 5.502847 6.823005 26 27 28 29 30 26 C 0.000000 27 C 1.382035 0.000000 28 C 2.404001 1.397495 0.000000 29 C 2.783004 2.421319 1.397700 0.000000 30 C 2.410499 2.783389 2.404165 1.381727 0.000000 31 C 3.708796 2.445703 1.428146 2.448107 3.710288 32 H 12.435386 13.669024 13.850523 12.821031 11.501499 33 H 9.645812 10.994515 11.532418 10.818022 9.445471 34 H 8.921872 10.197368 10.571083 9.743374 8.401939 35 H 11.125215 12.142530 12.049062 10.913965 9.776243 36 H 6.239674 7.306167 7.292230 6.200654 4.906396 37 H 2.878591 4.208542 5.252181 5.286940 4.299240 38 H 1.080668 2.125146 3.377189 3.863581 3.396197 39 H 2.141969 1.080049 2.149792 3.398608 3.863415 40 H 3.863159 3.398522 2.149807 1.080178 2.141855 41 H 3.384333 3.863093 3.387746 2.141899 1.079801 42 H 8.305827 9.452757 9.564157 8.548773 7.265880 43 H 7.825878 9.078119 9.441941 8.634219 7.309168 31 32 33 34 35 31 C 0.000000 32 H 15.201164 0.000000 33 H 12.951885 4.152184 0.000000 34 H 11.955248 4.964254 3.560728 0.000000 35 H 13.251090 5.579643 7.024144 4.254083 0.000000 36 H 8.606781 6.629521 5.416629 4.505782 5.822569 37 H 6.582872 10.696237 7.375470 6.956320 10.033567 38 H 4.568866 12.464635 9.388453 8.837348 11.406337 39 H 2.663615 14.570589 11.724470 11.010615 13.108364 40 H 2.667043 13.135310 11.430801 10.256647 11.029524 41 H 4.586999 10.725034 8.990045 7.847411 8.914886 42 H 10.885325 4.574227 3.829846 4.517607 6.137536 43 H 10.816964 5.148439 2.784121 4.424753 7.181986 36 37 38 39 40 36 H 0.000000 37 H 5.529373 0.000000 38 H 6.592590 2.209887 0.000000 39 H 8.304803 4.652898 2.449317 0.000000 40 H 6.521680 6.307828 4.943704 4.288407 0.000000 41 H 4.095524 4.776710 4.284276 4.943136 2.476075 42 H 2.678931 7.081438 8.471542 10.381597 8.886863 43 H 3.385866 6.143141 7.773482 9.895092 9.165667 41 42 43 41 H 0.000000 42 H 6.528412 0.000000 43 H 6.793407 1.780319 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3366376 0.0584630 0.0557307 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.4822647689 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.4470187900 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-47478.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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 407. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 1217 919. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 242. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3139 3018. Error on total polarization charges = 0.00602 SCF Done: E(RPW6B95D3) = -1756.79213802 A.U. after 1 cycles NFock= 1 Conv=0.80D-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 -0.000000560 -0.000000078 -0.000000218 2 9 -0.000001007 0.000001127 0.000000383 3 9 0.000000395 -0.000000191 -0.000000040 4 8 -0.000000854 -0.000000090 -0.000000240 5 1 -0.000000897 0.000000237 -0.000000066 6 7 -0.000001364 -0.000000477 -0.000000525 7 7 -0.000000500 -0.000000530 -0.000000400 8 7 -0.000000675 -0.000000590 -0.000000448 9 7 0.000000354 -0.000000033 0.000000036 10 7 0.000002007 0.000000134 0.000000523 11 6 -0.000000941 -0.000000477 -0.000000458 12 6 -0.000001186 -0.000000539 -0.000000539 13 6 -0.000000361 -0.000000600 -0.000000394 14 6 -0.000000391 -0.000000174 -0.000000120 15 6 -0.000000354 0.000000330 -0.000000016 16 6 -0.000000700 0.000000536 0.000000149 17 6 -0.000000616 0.000000773 0.000000311 18 6 -0.000000156 0.000000885 0.000000407 19 6 0.000000250 0.000000388 0.000000366 20 6 0.000000134 0.000000255 0.000000142 21 6 0.000000019 -0.000000112 -0.000000078 22 6 -0.000000032 -0.000000078 -0.000000076 23 6 -0.000000271 -0.000000034 -0.000000041 24 6 0.000000234 -0.000000043 0.000000074 25 6 0.000000620 0.000000016 0.000000132 26 6 0.000000576 0.000000003 0.000000170 27 6 0.000000942 0.000000109 0.000000229 28 6 0.000001338 0.000000084 0.000000349 29 6 0.000001362 0.000000015 0.000000383 30 6 0.000000999 0.000000067 0.000000272 31 6 0.000001769 0.000000051 0.000000285 32 1 -0.000000916 -0.000000448 -0.000000431 33 1 -0.000001397 -0.000000538 -0.000000590 34 1 -0.000001042 0.000000525 0.000000059 35 1 -0.000000149 0.000001113 0.000000539 36 1 0.000000370 -0.000000148 0.000000007 37 1 -0.000000437 -0.000000050 -0.000000086 38 1 0.000000208 -0.000000056 0.000000013 39 1 0.000000850 0.000000023 0.000000171 40 1 0.000001772 0.000000087 0.000000423 41 1 0.000001118 0.000000046 0.000000258 42 1 -0.000000018 -0.000000695 -0.000000371 43 1 -0.000000492 -0.000000823 -0.000000547 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002007 RMS 0.000000593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000346 RMS 0.000000077 Search for a local minimum. Step number 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 Trust test= 0.00D+00 RLast= 5.95D-06 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 ITU= 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 ITU= 0 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00118 0.00374 0.00562 0.00670 0.01092 Eigenvalues --- 0.01192 0.01448 0.01524 0.01620 0.01842 Eigenvalues --- 0.01854 0.01887 0.01987 0.02093 0.02122 Eigenvalues --- 0.02124 0.02156 0.02182 0.02189 0.02216 Eigenvalues --- 0.02229 0.02235 0.02254 0.02260 0.02309 Eigenvalues --- 0.02316 0.02379 0.02430 0.02508 0.02523 Eigenvalues --- 0.02589 0.03442 0.04340 0.05220 0.05444 Eigenvalues --- 0.05612 0.06220 0.06337 0.07063 0.07480 Eigenvalues --- 0.08066 0.08121 0.09301 0.12795 0.13340 Eigenvalues --- 0.15384 0.15740 0.15838 0.15917 0.15987 Eigenvalues --- 0.16002 0.16007 0.16011 0.16043 0.16127 Eigenvalues --- 0.16250 0.16658 0.19948 0.21680 0.22053 Eigenvalues --- 0.22840 0.23067 0.23343 0.23425 0.23656 Eigenvalues --- 0.23944 0.24360 0.24790 0.24909 0.24939 Eigenvalues --- 0.25208 0.25849 0.25875 0.26305 0.26692 Eigenvalues --- 0.27597 0.31336 0.33003 0.34352 0.34673 Eigenvalues --- 0.34937 0.35396 0.35500 0.35800 0.35862 Eigenvalues --- 0.35884 0.35951 0.35999 0.36098 0.36286 Eigenvalues --- 0.36454 0.36566 0.37041 0.38380 0.39857 Eigenvalues --- 0.40607 0.41202 0.41747 0.42306 0.43012 Eigenvalues --- 0.43751 0.44637 0.45067 0.46122 0.46270 Eigenvalues --- 0.46810 0.47257 0.47452 0.47828 0.49460 Eigenvalues --- 0.49959 0.51695 0.52344 0.52817 0.53536 Eigenvalues --- 0.53623 0.54434 0.54755 0.56347 0.57064 Eigenvalues --- 0.60987 0.67491 1.28703 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 140 139 138 137 136 135 134 133 132 131 RFO step: Lambda=-1.77118955D-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: 0.01115 0.98885 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000167 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34424 0.00000 0.00000 -0.00000 0.00000 3.34424 R2 3.19374 0.00000 0.00000 -0.00000 0.00000 3.19374 R3 2.53761 0.00000 -0.00000 0.00000 -0.00000 2.53761 R4 2.57882 -0.00000 -0.00000 0.00000 -0.00000 2.57882 R5 1.82276 -0.00000 0.00000 -0.00000 0.00000 1.82276 R6 2.66387 0.00000 -0.00000 0.00000 -0.00000 2.66387 R7 2.56532 0.00000 0.00000 -0.00000 -0.00000 2.56532 R8 2.48643 -0.00000 -0.00000 0.00000 -0.00000 2.48643 R9 2.55376 0.00000 0.00000 -0.00000 0.00000 2.55376 R10 2.48837 0.00000 0.00000 -0.00000 0.00000 2.48837 R11 2.54294 0.00000 0.00000 -0.00000 0.00000 2.54294 R12 2.71707 -0.00000 -0.00000 0.00000 -0.00000 2.71707 R13 2.52435 0.00000 0.00000 -0.00000 0.00000 2.52435 R14 2.53347 0.00000 0.00000 -0.00000 -0.00000 2.53347 R15 2.18966 0.00000 0.00000 -0.00000 0.00000 2.18966 R16 2.03527 -0.00000 -0.00000 0.00000 -0.00000 2.03527 R17 2.03345 -0.00000 -0.00000 0.00000 -0.00000 2.03345 R18 2.91675 -0.00000 0.00000 -0.00000 0.00000 2.91675 R19 2.04768 -0.00000 0.00000 -0.00000 0.00000 2.04768 R20 2.05702 -0.00000 -0.00000 0.00000 0.00000 2.05702 R21 2.95420 0.00000 0.00000 -0.00000 0.00000 2.95420 R22 2.77511 -0.00000 0.00000 -0.00000 -0.00000 2.77511 R23 2.63483 -0.00000 0.00000 -0.00000 -0.00000 2.63483 R24 2.62753 -0.00000 -0.00000 0.00000 -0.00000 2.62753 R25 2.61390 0.00000 -0.00000 0.00000 0.00000 2.61390 R26 2.03921 0.00000 0.00000 -0.00000 -0.00000 2.03921 R27 2.63618 0.00000 0.00000 -0.00000 -0.00000 2.63618 R28 2.59433 -0.00000 -0.00000 0.00000 -0.00000 2.59433 R29 2.04946 0.00000 0.00000 -0.00000 -0.00000 2.04946 R30 2.57046 -0.00000 -0.00000 0.00000 -0.00000 2.57046 R31 2.61316 0.00000 0.00000 -0.00000 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D95 -0.00119 -0.00000 -0.00000 0.00000 -0.00000 -0.00119 D96 3.14154 -0.00000 -0.00000 0.00000 -0.00000 3.14154 D97 3.13796 -0.00000 -0.00000 -0.00000 -0.00000 3.13796 D98 -0.00250 -0.00000 -0.00000 -0.00000 -0.00000 -0.00250 D99 0.00142 -0.00000 0.00000 0.00000 0.00000 0.00142 D100 -3.14100 -0.00000 0.00000 -0.00000 0.00000 -3.14100 D101 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D102 -0.00054 -0.00000 0.00000 -0.00000 -0.00000 -0.00054 D103 0.00073 0.00000 0.00000 0.00000 0.00000 0.00073 D104 3.14114 -0.00000 0.00000 -0.00000 0.00000 3.14114 D105 -3.14003 0.00000 -0.00000 0.00000 0.00000 -3.14003 D106 0.00038 -0.00000 0.00000 -0.00000 0.00000 0.00038 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=-3.760632D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230430 5.330084 7.763599 2 9 0 -0.203583 7.355417 1.467822 3 9 0 3.054926 10.102381 4.835538 4 8 0 2.795752 5.892482 5.092402 5 1 0 1.848593 5.713658 5.056491 6 7 0 4.825378 6.250018 1.486281 7 7 0 4.794775 8.246452 2.543000 8 7 0 4.713264 7.233248 3.433528 9 7 0 1.924308 7.702738 8.770838 10 7 0 -0.168178 9.200038 15.905340 11 6 0 4.864253 7.603945 1.395706 12 6 0 4.719674 6.055159 2.783236 13 6 0 4.478088 7.503275 4.826037 14 6 0 2.992695 7.285281 5.184378 15 6 0 2.086293 8.055936 4.170266 16 6 0 1.291248 7.347087 3.270553 17 6 0 0.557309 8.048023 2.330705 18 6 0 0.529591 9.442634 2.312424 19 6 0 1.357706 10.111249 3.179561 20 6 0 2.140993 9.441470 4.067297 21 6 0 2.641615 7.810411 6.510102 22 6 0 2.259322 7.094469 7.629693 23 6 0 1.765555 5.490817 9.380488 24 6 0 1.654982 6.829081 9.751420 25 6 0 1.266453 7.316553 11.080808 26 6 0 1.070431 6.442315 12.152836 27 6 0 0.701207 6.922704 13.394979 28 6 0 0.523251 8.296113 13.582258 29 6 0 0.719742 9.179050 12.516717 30 6 0 1.088536 8.688661 11.278702 31 6 0 0.141664 8.795879 14.864532 32 1 0 4.952234 8.129960 0.460006 33 1 0 4.647793 5.111001 3.294407 34 1 0 1.281015 6.268615 3.235140 35 1 0 -0.185334 9.941250 1.667086 36 1 0 2.660964 8.883477 6.635186 37 1 0 1.585638 4.618593 9.986067 38 1 0 1.211355 5.378261 12.027248 39 1 0 0.551753 6.243773 14.221551 40 1 0 0.581680 10.239938 12.665851 41 1 0 1.242903 9.360580 10.447639 42 1 0 4.763423 8.531827 5.012632 43 1 0 5.075305 6.832103 5.440653 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.047212 0.000000 3 F 5.659342 5.431870 0.000000 4 O 2.787682 4.926842 4.225684 0.000000 5 H 2.760681 4.448072 4.556858 0.964561 0.000000 6 N 6.854542 5.149048 5.403029 4.153471 4.679245 7 N 6.506590 5.189753 3.424511 4.004587 4.627383 8 N 5.341910 5.296632 3.598283 2.868165 3.626224 9 N 2.595714 7.614630 4.745858 4.191340 4.214089 10 N 9.328334 14.554923 11.564736 11.689501 11.572369 11 C 7.256551 5.074439 4.620422 4.568738 5.105756 12 C 5.614810 5.259225 4.833564 3.010015 3.677965 13 C 4.289987 5.763464 2.963247 2.344325 3.189057 14 C 3.325090 4.902439 2.839298 1.409658 1.948159 15 C 4.512548 3.610743 2.359825 2.456462 2.515585 16 C 5.013764 2.341886 3.626484 2.774625 2.483606 17 C 6.301020 1.342844 4.090558 4.157398 3.813998 18 C 7.037132 2.367988 3.630247 5.046518 4.814035 19 C 6.680913 3.600317 2.371265 4.850251 4.806521 20 C 5.529389 4.075037 1.364651 3.751648 3.867892 21 C 2.809333 5.807474 2.868469 2.389997 2.671749 22 C 1.769695 6.640983 4.181845 2.858387 2.949017 23 C 1.690052 8.364480 6.601937 4.428355 4.330531 24 C 2.555302 8.505839 6.069615 4.887231 4.829494 25 C 3.984870 9.724815 7.068442 6.342534 6.261034 26 C 4.674191 10.799370 8.418857 7.288949 7.175972 27 C 6.048752 11.969250 9.429441 8.624457 8.503450 28 C 6.750451 12.172623 9.283161 9.111496 9.006348 29 C 6.299909 11.236380 8.081221 8.380441 8.302903 30 C 4.993988 9.985013 6.883288 7.000251 6.938605 31 C 8.173001 13.478352 10.524959 10.534155 10.421677 32 H 8.281907 5.310184 5.160960 5.578155 6.049693 33 H 5.085795 5.648865 5.461336 2.696953 3.362092 34 H 4.721141 2.551192 4.517277 2.425970 1.986818 35 H 8.016623 2.593563 4.534792 6.083765 5.787699 36 H 3.753036 6.102642 2.208996 3.368145 3.633177 37 H 2.421020 9.124254 7.665421 5.199531 5.056582 38 H 4.384010 10.835713 8.799815 7.132098 7.007853 39 H 6.734830 12.824348 10.452367 9.407460 9.271523 40 H 7.131418 11.590209 8.212774 9.008863 8.943971 41 H 4.942083 9.313974 5.943851 6.566400 6.536924 42 H 4.922909 6.214561 2.327437 3.293059 4.054656 43 H 3.968054 6.627511 3.891377 2.490086 3.436593 6 7 8 9 10 6 N 0.000000 7 N 2.259058 0.000000 8 N 2.184281 1.351394 0.000000 9 N 7.974420 6.879038 6.040328 0.000000 10 N 15.541797 14.286089 13.536721 7.584294 0.000000 11 C 1.357510 1.316787 2.076760 7.940127 15.440283 12 C 1.315764 2.205701 1.345666 6.810284 14.351689 13 C 3.584025 2.421747 1.437812 4.703512 12.133331 14 C 4.255163 3.338894 2.455308 3.765424 11.340037 15 C 4.238832 3.165464 2.849662 4.616953 12.004314 16 C 4.108194 3.689565 3.427785 5.548008 12.853061 17 C 4.707683 4.247417 4.376303 6.592664 13.642733 18 C 5.415634 4.435743 4.862240 6.832539 13.612975 19 C 5.459034 3.961833 4.427996 6.114274 12.849283 20 C 4.904379 3.285438 3.448837 5.019306 12.063574 21 C 5.695825 4.534768 3.753685 2.374247 9.904367 22 C 6.711129 5.799141 4.863013 1.335828 8.877640 23 C 8.500436 7.970003 6.862317 2.299885 7.750570 24 C 8.871259 7.989277 7.030803 1.340654 6.842227 25 C 10.288751 9.284822 8.388584 2.432668 5.374178 26 C 11.309818 10.463010 9.482728 3.708865 4.818763 27 C 12.620553 11.673690 10.743534 4.846350 3.499142 28 C 13.000287 11.836959 11.030984 5.046268 2.586864 29 C 12.128726 10.814372 10.111314 4.202628 3.503085 30 C 10.761156 9.499697 8.763768 2.821337 4.821474 31 C 14.401256 13.182316 12.410044 6.442506 1.158718 32 H 2.145581 2.092183 3.114969 8.855551 16.307115 33 H 2.144345 3.227579 2.127810 6.642723 14.104943 34 H 3.952387 4.091137 3.570743 5.754519 13.085387 35 H 6.226164 5.333015 5.869400 7.741113 14.257544 36 H 6.175032 4.658855 4.145576 2.549082 9.697423 37 H 9.241418 8.880267 7.717138 3.332180 7.687867 38 H 11.177347 10.536525 9.463422 4.063951 5.616822 39 H 13.433205 12.585806 11.605114 5.807130 3.477492 40 H 12.605999 11.144337 10.552058 4.838508 3.483959 41 H 10.139806 8.737299 8.109666 2.454468 5.639452 42 H 4.200672 2.486263 2.045090 4.782475 11.975736 43 H 4.004790 3.236583 2.078591 4.666574 11.941980 11 12 13 14 15 11 C 0.000000 12 C 2.084437 0.000000 13 C 3.453467 2.515639 0.000000 14 C 4.237725 3.203301 1.543477 0.000000 15 C 3.952157 3.586316 2.540896 1.563297 0.000000 16 C 4.043191 3.696034 3.549630 2.561537 1.394291 17 C 4.429582 4.636979 4.679309 3.828358 2.392036 18 C 4.796921 5.408646 5.066557 4.355362 2.792459 19 C 4.665253 5.283159 4.387391 3.831263 2.395129 20 C 4.234388 4.445842 3.129584 2.573405 1.390431 21 C 5.580305 4.613976 2.510586 1.468524 2.417333 22 C 6.775532 5.533683 3.598685 2.560042 3.594718 23 C 8.821791 7.250452 5.670172 4.725814 5.816282 24 C 8.984308 7.651594 5.716980 4.780739 5.730662 25 C 10.335762 9.075547 7.033607 6.144004 6.998173 26 C 11.465527 10.062618 8.149830 7.277712 8.207141 27 C 12.719182 11.380237 9.382358 8.532078 9.396702 28 C 12.955132 11.800454 9.640577 8.811602 9.543918 29 C 11.972252 10.977195 8.722381 7.906698 8.531828 30 C 10.635143 9.606948 7.384516 6.537284 7.205951 31 C 14.322459 13.207098 11.011211 10.203709 10.894789 32 H 1.077018 3.123504 4.436190 5.183914 4.688830 33 H 3.141129 1.076057 2.845640 3.322474 4.000132 34 H 4.243373 3.474789 3.778441 2.786214 2.171969 35 H 5.570904 6.356619 6.137606 5.433727 3.870479 36 H 5.826134 5.203383 2.912030 2.183831 2.662874 37 H 9.667261 7.985404 6.581303 5.669854 6.774181 38 H 11.459800 9.910512 8.188080 7.323576 8.346714 39 H 13.599634 12.175476 10.260513 9.418781 10.327976 40 H 12.341193 11.502236 9.172458 8.397346 8.899926 41 H 9.906434 9.041948 6.746733 5.922040 6.466747 42 H 3.735410 3.332568 1.083584 2.172291 2.846590 43 H 4.123334 2.791412 1.088527 2.146697 3.470712 16 17 18 19 20 16 C 0.000000 17 C 1.383217 0.000000 18 C 2.426819 1.395005 0.000000 19 C 2.766458 2.370251 1.372861 0.000000 20 C 2.396520 2.732306 2.382478 1.360228 0.000000 21 C 3.540175 4.676339 4.974465 4.246738 2.979642 22 C 4.472481 5.646714 6.064586 5.451381 4.267679 23 C 6.403282 7.595960 8.191581 7.743787 6.631637 24 C 6.511703 7.599849 7.964661 7.351893 6.274554 25 C 7.810354 8.809213 9.052500 8.381430 7.380341 26 C 8.930975 9.965733 10.301851 9.698622 8.690050 27 C 10.150480 11.122284 11.366729 10.721594 9.768460 28 C 10.383724 11.254339 11.328006 10.592787 9.719229 29 C 9.443212 10.249899 10.209468 9.405237 8.572136 30 C 8.122276 8.986616 9.015268 8.227533 7.326578 31 C 11.740566 12.562995 12.574745 11.821485 10.999745 32 H 4.681333 4.777195 4.971351 4.923628 4.757697 33 H 4.033243 5.127073 6.056973 5.986680 5.063039 34 H 1.079101 2.123215 3.389754 3.843801 3.391025 35 H 3.388375 2.139210 1.084526 2.167361 3.379733 36 H 3.944283 4.863321 4.851977 3.891947 2.678764 37 H 7.254617 8.451213 9.125316 8.749271 7.655089 38 H 8.975654 10.078608 10.552807 10.035146 8.985249 39 H 11.031252 12.026951 12.331282 11.727425 10.763820 40 H 9.856150 10.565051 10.384212 9.518848 8.775200 41 H 7.454331 8.250906 8.166840 7.307643 6.443747 42 H 4.061336 5.011805 5.103531 4.177754 2.932276 43 H 4.392452 5.618053 6.104442 5.448475 4.159938 21 22 23 24 25 21 C 0.000000 22 C 1.382826 0.000000 23 C 3.793036 2.425034 0.000000 24 C 3.527406 2.222022 1.393115 0.000000 25 C 4.798575 3.597958 2.544308 1.468283 0.000000 26 C 6.015044 4.722032 3.012384 2.501617 1.397126 27 C 7.207963 5.974591 4.393094 3.767489 2.414540 28 C 7.398565 6.315926 5.202679 4.255387 2.787317 29 C 6.453386 5.531617 4.953051 3.747518 2.414461 30 C 5.091456 4.150597 3.779917 2.472142 1.397675 31 C 8.775956 7.728012 6.605694 5.683515 4.215462 32 H 6.484191 7.728417 9.833362 9.944573 11.271559 33 H 4.653199 5.332321 6.744771 7.321320 8.770745 34 H 3.867007 4.577250 6.213297 6.551021 7.915358 35 H 5.998910 7.045083 9.116409 8.856005 9.880025 36 H 1.080505 2.085884 4.455175 3.865677 4.915635 37 H 4.835816 3.483720 1.076972 2.223989 2.929049 38 H 6.196765 4.835503 2.706500 2.735156 2.157721 39 H 8.141764 6.862366 5.047390 4.641312 3.394985 40 H 6.931029 6.170198 5.894855 4.613006 3.395210 41 H 4.456861 3.756220 4.048091 2.657633 2.139977 42 H 2.695353 3.896862 6.108447 5.917589 7.108337 43 H 2.832606 3.576380 5.317499 5.502847 6.823005 26 27 28 29 30 26 C 0.000000 27 C 1.382035 0.000000 28 C 2.404001 1.397495 0.000000 29 C 2.783004 2.421319 1.397700 0.000000 30 C 2.410499 2.783389 2.404165 1.381727 0.000000 31 C 3.708796 2.445703 1.428146 2.448107 3.710288 32 H 12.435385 13.669024 13.850523 12.821032 11.501500 33 H 9.645811 10.994515 11.532418 10.818022 9.445471 34 H 8.921873 10.197369 10.571083 9.743373 8.401938 35 H 11.125217 12.142531 12.049062 10.913964 9.776242 36 H 6.239674 7.306167 7.292230 6.200654 4.906397 37 H 2.878591 4.208542 5.252181 5.286940 4.299240 38 H 1.080668 2.125146 3.377189 3.863581 3.396197 39 H 2.141969 1.080049 2.149792 3.398608 3.863415 40 H 3.863159 3.398522 2.149807 1.080178 2.141855 41 H 3.384333 3.863093 3.387746 2.141899 1.079801 42 H 8.305827 9.452756 9.564157 8.548774 7.265881 43 H 7.825877 9.078118 9.441941 8.634220 7.309169 31 32 33 34 35 31 C 0.000000 32 H 15.201164 0.000000 33 H 12.951885 4.152184 0.000000 34 H 11.955248 4.964254 3.560728 0.000000 35 H 13.251090 5.579643 7.024144 4.254083 0.000000 36 H 8.606781 6.629521 5.416629 4.505782 5.822569 37 H 6.582872 10.696237 7.375470 6.956320 10.033567 38 H 4.568866 12.464634 9.388452 8.837350 11.406339 39 H 2.663615 14.570589 11.724470 11.010616 13.108365 40 H 2.667043 13.135311 11.430801 10.256645 11.029522 41 H 4.586999 10.725035 8.990046 7.847410 8.914884 42 H 10.885325 4.574227 3.829846 4.517607 6.137536 43 H 10.816964 5.148439 2.784121 4.424753 7.181986 36 37 38 39 40 36 H 0.000000 37 H 5.529373 0.000000 38 H 6.592590 2.209888 0.000000 39 H 8.304803 4.652898 2.449317 0.000000 40 H 6.521681 6.307827 4.943704 4.288407 0.000000 41 H 4.095525 4.776710 4.284276 4.943136 2.476075 42 H 2.678931 7.081438 8.471540 10.381596 8.886864 43 H 3.385866 6.143141 7.773480 9.895091 9.165668 41 42 43 41 H 0.000000 42 H 6.528414 0.000000 43 H 6.793409 1.780319 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3366376 0.0584630 0.0557307 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.4822650056 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.4470190267 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-47478.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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 230. Iteration 1 A*A^-1 deviation from orthogonality is 2.40D-15 for 1691 217. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1084. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 2538 1757. Error on total polarization charges = 0.00602 SCF Done: E(RPW6B95D3) = -1756.79213802 A.U. after 1 cycles NFock= 1 Conv=0.83D-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 -0.000000601 -0.000000067 -0.000000055 2 9 -0.000000990 0.000001098 0.000000369 3 9 0.000000531 -0.000000053 0.000000103 4 8 -0.000000851 -0.000000075 -0.000000218 5 1 -0.000000897 0.000000222 -0.000000082 6 7 -0.000001330 -0.000000487 -0.000000542 7 7 -0.000000528 -0.000000544 -0.000000386 8 7 -0.000000700 -0.000000568 -0.000000448 9 7 0.000000346 -0.000000196 0.000000041 10 7 0.000002046 0.000000110 0.000000444 11 6 -0.000000928 -0.000000485 -0.000000455 12 6 -0.000001174 -0.000000535 -0.000000527 13 6 -0.000000382 -0.000000599 -0.000000392 14 6 -0.000000420 -0.000000109 -0.000000079 15 6 -0.000000248 0.000000028 0.000000107 16 6 -0.000000676 0.000000553 0.000000125 17 6 -0.000000655 0.000000776 0.000000299 18 6 -0.000000308 0.000000572 0.000000272 19 6 0.000000141 0.000001116 0.000000267 20 6 0.000000170 -0.000000077 0.000000200 21 6 -0.000000027 -0.000000178 -0.000000008 22 6 -0.000000029 0.000000002 -0.000000021 23 6 -0.000000236 -0.000000004 -0.000000135 24 6 0.000000254 0.000000020 -0.000000070 25 6 0.000000614 -0.000000029 0.000000146 26 6 0.000000482 -0.000000002 0.000000030 27 6 0.000000851 -0.000000084 0.000000149 28 6 0.000001363 0.000000041 0.000000277 29 6 0.000001515 0.000000137 0.000000278 30 6 0.000001146 0.000000007 0.000000228 31 6 0.000001657 0.000000181 0.000000625 32 1 -0.000000913 -0.000000440 -0.000000445 33 1 -0.000001393 -0.000000543 -0.000000589 34 1 -0.000001037 0.000000537 0.000000058 35 1 -0.000000147 0.000001142 0.000000536 36 1 0.000000366 -0.000000177 -0.000000006 37 1 -0.000000409 0.000000042 -0.000000147 38 1 0.000000123 -0.000000011 0.000000016 39 1 0.000000771 0.000000016 0.000000191 40 1 0.000001831 0.000000131 0.000000467 41 1 0.000001179 0.000000043 0.000000307 42 1 -0.000000017 -0.000000697 -0.000000377 43 1 -0.000000490 -0.000000814 -0.000000556 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002046 RMS 0.000000599 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000410 RMS 0.000000069 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= 2.00D-11 DEPred=-3.76D-12 R=-5.32D+00 Trust test=-5.32D+00 RLast= 5.58D-06 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= 0 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= 0 0 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 ITU= -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00118 0.00374 0.00562 0.00670 0.01092 Eigenvalues --- 0.01192 0.01448 0.01524 0.01620 0.01842 Eigenvalues --- 0.01854 0.01887 0.01987 0.02093 0.02122 Eigenvalues --- 0.02124 0.02156 0.02182 0.02189 0.02216 Eigenvalues --- 0.02229 0.02235 0.02254 0.02260 0.02309 Eigenvalues --- 0.02316 0.02379 0.02430 0.02508 0.02523 Eigenvalues --- 0.02589 0.03442 0.04340 0.05220 0.05444 Eigenvalues --- 0.05612 0.06220 0.06337 0.07063 0.07480 Eigenvalues --- 0.08066 0.08121 0.09301 0.12795 0.13340 Eigenvalues --- 0.15384 0.15740 0.15838 0.15917 0.15987 Eigenvalues --- 0.16002 0.16007 0.16011 0.16043 0.16127 Eigenvalues --- 0.16250 0.16658 0.19948 0.21680 0.22053 Eigenvalues --- 0.22840 0.23067 0.23343 0.23425 0.23656 Eigenvalues --- 0.23944 0.24360 0.24790 0.24909 0.24939 Eigenvalues --- 0.25208 0.25849 0.25875 0.26305 0.26692 Eigenvalues --- 0.27597 0.31336 0.33003 0.34352 0.34673 Eigenvalues --- 0.34937 0.35396 0.35500 0.35800 0.35862 Eigenvalues --- 0.35884 0.35951 0.35999 0.36098 0.36286 Eigenvalues --- 0.36454 0.36566 0.37041 0.38380 0.39857 Eigenvalues --- 0.40607 0.41202 0.41747 0.42306 0.43012 Eigenvalues --- 0.43751 0.44637 0.45067 0.46122 0.46270 Eigenvalues --- 0.46810 0.47257 0.47452 0.47828 0.49460 Eigenvalues --- 0.49959 0.51695 0.52344 0.52817 0.53536 Eigenvalues --- 0.53623 0.54434 0.54755 0.56347 0.57064 Eigenvalues --- 0.60987 0.67491 1.28703 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 141 140 139 138 137 136 135 134 133 132 RFO step: Lambda=-8.38938597D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.61324 0.38676 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000296 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34424 -0.00000 -0.00000 -0.00000 -0.00000 3.34424 R2 3.19374 -0.00000 -0.00000 -0.00000 -0.00000 3.19374 R3 2.53761 0.00000 0.00000 0.00000 0.00000 2.53761 R4 2.57882 0.00000 0.00000 0.00000 0.00000 2.57882 R5 1.82276 -0.00000 -0.00000 -0.00000 -0.00000 1.82276 R6 2.66387 0.00000 0.00000 -0.00000 -0.00000 2.66387 R7 2.56532 0.00000 0.00000 -0.00000 -0.00000 2.56532 R8 2.48643 0.00000 0.00000 0.00000 0.00000 2.48643 R9 2.55376 -0.00000 -0.00000 -0.00000 -0.00000 2.55376 R10 2.48837 0.00000 -0.00000 0.00000 0.00000 2.48837 R11 2.54294 -0.00000 -0.00000 -0.00000 -0.00000 2.54294 R12 2.71707 -0.00000 0.00000 0.00000 0.00000 2.71707 R13 2.52435 -0.00000 -0.00000 -0.00000 -0.00000 2.52435 R14 2.53347 -0.00000 0.00000 -0.00000 -0.00000 2.53347 R15 2.18966 -0.00000 -0.00000 -0.00000 -0.00000 2.18966 R16 2.03527 0.00000 0.00000 0.00000 0.00000 2.03527 R17 2.03345 -0.00000 0.00000 -0.00000 -0.00000 2.03345 R18 2.91675 0.00000 -0.00000 -0.00000 -0.00000 2.91675 R19 2.04768 0.00000 -0.00000 -0.00000 -0.00000 2.04768 R20 2.05702 -0.00000 -0.00000 -0.00000 -0.00000 2.05702 R21 2.95420 -0.00000 -0.00000 0.00000 0.00000 2.95420 R22 2.77511 -0.00000 0.00000 -0.00000 -0.00000 2.77511 R23 2.63483 0.00000 0.00000 0.00000 0.00000 2.63483 R24 2.62753 0.00000 0.00000 0.00000 0.00000 2.62753 R25 2.61390 -0.00000 -0.00000 -0.00000 -0.00000 2.61390 R26 2.03921 -0.00000 0.00000 -0.00000 -0.00000 2.03921 R27 2.63618 0.00000 0.00000 0.00000 0.00000 2.63618 R28 2.59433 0.00000 0.00000 0.00000 0.00000 2.59433 R29 2.04946 0.00000 0.00000 0.00000 0.00000 2.04946 R30 2.57046 0.00000 0.00000 0.00000 0.00000 2.57046 R31 2.61316 -0.00000 -0.00000 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0.00000 0.00000 0.00000 -0.00582 D95 -0.00119 0.00000 0.00000 -0.00000 -0.00000 -0.00119 D96 3.14154 0.00000 0.00000 -0.00000 -0.00000 3.14154 D97 3.13796 0.00000 0.00000 0.00000 0.00000 3.13796 D98 -0.00250 0.00000 0.00000 -0.00000 -0.00000 -0.00250 D99 0.00142 0.00000 -0.00000 0.00000 0.00000 0.00142 D100 -3.14100 0.00000 -0.00000 -0.00000 -0.00000 -3.14100 D101 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D102 -0.00054 0.00000 0.00000 0.00000 0.00000 -0.00054 D103 0.00073 -0.00000 -0.00000 0.00000 -0.00000 0.00073 D104 3.14114 -0.00000 -0.00000 -0.00000 -0.00000 3.14114 D105 -3.14003 -0.00000 -0.00000 0.00000 0.00000 -3.14003 D106 0.00038 0.00000 -0.00000 -0.00000 -0.00000 0.00038 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 0.000003 0.000004 YES Predicted change in Energy=-2.114595D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230432 5.330084 7.763599 2 9 0 -0.203587 7.355416 1.467828 3 9 0 3.054929 10.102380 4.835538 4 8 0 2.795755 5.892481 5.092403 5 1 0 1.848596 5.713657 5.056492 6 7 0 4.825375 6.250018 1.486279 7 7 0 4.794774 8.246452 2.542999 8 7 0 4.713264 7.233249 3.433526 9 7 0 1.924311 7.702738 8.770838 10 7 0 -0.168183 9.200038 15.905338 11 6 0 4.864250 7.603945 1.395704 12 6 0 4.719674 6.055160 2.783234 13 6 0 4.478090 7.503275 4.826036 14 6 0 2.992698 7.285281 5.184378 15 6 0 2.086295 8.055936 4.170267 16 6 0 1.291247 7.347086 3.270556 17 6 0 0.557308 8.048023 2.330710 18 6 0 0.529589 9.442633 2.312427 19 6 0 1.357707 10.111249 3.179563 20 6 0 2.140995 9.441469 4.067298 21 6 0 2.641619 7.810411 6.510102 22 6 0 2.259325 7.094469 7.629693 23 6 0 1.765556 5.490817 9.380488 24 6 0 1.654983 6.829082 9.751420 25 6 0 1.266453 7.316553 11.080807 26 6 0 1.070428 6.442315 12.152834 27 6 0 0.701203 6.922704 13.394977 28 6 0 0.523249 8.296113 13.582256 29 6 0 0.719742 9.179050 12.516716 30 6 0 1.088538 8.688661 11.278702 31 6 0 0.141660 8.795880 14.864530 32 1 0 4.952228 8.129962 0.460004 33 1 0 4.647794 5.111001 3.294405 34 1 0 1.281014 6.268615 3.235144 35 1 0 -0.185336 9.941249 1.667091 36 1 0 2.660968 8.883477 6.635186 37 1 0 1.585638 4.618594 9.986066 38 1 0 1.211352 5.378261 12.027246 39 1 0 0.551747 6.243773 14.221549 40 1 0 0.581682 10.239938 12.665850 41 1 0 1.242907 9.360581 10.447639 42 1 0 4.763425 8.531827 5.012631 43 1 0 5.075308 6.832103 5.440651 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.047209 0.000000 3 F 5.659342 5.431870 0.000000 4 O 2.787682 4.926842 4.225684 0.000000 5 H 2.760680 4.448071 4.556858 0.964561 0.000000 6 N 6.854542 5.149049 5.403027 4.153470 4.679243 7 N 6.506590 5.189754 3.424509 4.004587 4.627382 8 N 5.341911 5.296633 3.598281 2.868165 3.626224 9 N 2.595714 7.614626 4.745858 4.191340 4.214088 10 N 9.328334 14.554915 11.564737 11.689500 11.572368 11 C 7.256551 5.074440 4.620419 4.568738 5.105755 12 C 5.614811 5.259226 4.833562 3.010015 3.677964 13 C 4.289988 5.763465 2.963246 2.344325 3.189056 14 C 3.325090 4.902439 2.839298 1.409658 1.948159 15 C 4.512547 3.610743 2.359825 2.456462 2.515584 16 C 5.013761 2.341886 3.626484 2.774625 2.483605 17 C 6.301017 1.342844 4.090558 4.157398 3.813997 18 C 7.037130 2.367988 3.630247 5.046518 4.814035 19 C 6.680911 3.600317 2.371265 4.850252 4.806521 20 C 5.529388 4.075037 1.364651 3.751648 3.867891 21 C 2.809333 5.807473 2.868469 2.389997 2.671749 22 C 1.769695 6.640980 4.181845 2.858387 2.949017 23 C 1.690052 8.364475 6.601937 4.428354 4.330530 24 C 2.555302 8.505833 6.069615 4.887230 4.829493 25 C 3.984870 9.724808 7.068442 6.342534 6.261033 26 C 4.674190 10.799362 8.418857 7.288948 7.175971 27 C 6.048752 11.969242 9.429441 8.624456 8.503448 28 C 6.750450 12.172616 9.283162 9.111495 9.006347 29 C 6.299909 11.236374 8.081221 8.380441 8.302903 30 C 4.993988 9.985007 6.883288 7.000251 6.938604 31 C 8.173000 13.478344 10.524959 10.534155 10.421676 32 H 8.281907 5.310185 5.160957 5.578155 6.049691 33 H 5.085797 5.648865 5.461334 2.696953 3.362091 34 H 4.721138 2.551192 4.517278 2.425970 1.986816 35 H 8.016620 2.593563 4.534793 6.083765 5.787699 36 H 3.753036 6.102641 2.208996 3.368145 3.633177 37 H 2.421020 9.124248 7.665421 5.199530 5.056581 38 H 4.384009 10.835705 8.799815 7.132097 7.007851 39 H 6.734830 12.824339 10.452367 9.407459 9.271521 40 H 7.131418 11.590203 8.212775 9.008863 8.943971 41 H 4.942083 9.313970 5.943852 6.566400 6.536924 42 H 4.922910 6.214562 2.327436 3.293059 4.054656 43 H 3.968056 6.627512 3.891376 2.490086 3.436593 6 7 8 9 10 6 N 0.000000 7 N 2.259058 0.000000 8 N 2.184281 1.351394 0.000000 9 N 7.974419 6.879038 6.040329 0.000000 10 N 15.541798 14.286090 13.536722 7.584294 0.000000 11 C 1.357510 1.316787 2.076760 7.940126 15.440284 12 C 1.315764 2.205701 1.345666 6.810285 14.351690 13 C 3.584025 2.421747 1.437812 4.703513 12.133334 14 C 4.255163 3.338894 2.455308 3.765424 11.340037 15 C 4.238831 3.165463 2.849661 4.616951 12.004312 16 C 4.108194 3.689566 3.427786 5.548005 12.853057 17 C 4.707683 4.247418 4.376304 6.592660 13.642727 18 C 5.415633 4.435742 4.862240 6.832536 13.612970 19 C 5.459032 3.961831 4.427996 6.114272 12.849280 20 C 4.904377 3.285437 3.448836 5.019305 12.063572 21 C 5.695825 4.534768 3.753685 2.374247 9.904367 22 C 6.711129 5.799141 4.863013 1.335828 8.877640 23 C 8.500436 7.970003 6.862318 2.299885 7.750569 24 C 8.871260 7.989277 7.030804 1.340654 6.842227 25 C 10.288751 9.284823 8.388585 2.432668 5.374178 26 C 11.309819 10.463011 9.482729 3.708865 4.818763 27 C 12.620554 11.673691 10.743536 4.846350 3.499142 28 C 13.000287 11.836959 11.030985 5.046268 2.586864 29 C 12.128726 10.814373 10.111315 4.202628 3.503085 30 C 10.761156 9.499697 8.763769 2.821337 4.821474 31 C 14.401257 13.182317 12.410045 6.442506 1.158718 32 H 2.145581 2.092183 3.114969 8.855550 16.307115 33 H 2.144345 3.227579 2.127810 6.642724 14.104945 34 H 3.952387 4.091138 3.570744 5.754516 13.085382 35 H 6.226163 5.333015 5.869399 7.741109 14.257537 36 H 6.175031 4.658854 4.145575 2.549082 9.697423 37 H 9.241419 8.880268 7.717139 3.332180 7.687867 38 H 11.177348 10.536526 9.463424 4.063951 5.616822 39 H 13.433206 12.585807 11.605116 5.807130 3.477492 40 H 12.605999 11.144337 10.552059 4.838508 3.483959 41 H 10.139805 8.737298 8.109667 2.454469 5.639452 42 H 4.200672 2.486263 2.045090 4.782476 11.975739 43 H 4.004790 3.236583 2.078591 4.666577 11.941984 11 12 13 14 15 11 C 0.000000 12 C 2.084437 0.000000 13 C 3.453467 2.515639 0.000000 14 C 4.237724 3.203301 1.543476 0.000000 15 C 3.952156 3.586315 2.540896 1.563297 0.000000 16 C 4.043191 3.696034 3.549631 2.561537 1.394291 17 C 4.429582 4.636979 4.679310 3.828358 2.392036 18 C 4.796919 5.408645 5.066557 4.355362 2.792459 19 C 4.665251 5.283158 4.387391 3.831264 2.395130 20 C 4.234386 4.445841 3.129584 2.573405 1.390431 21 C 5.580304 4.613976 2.510586 1.468524 2.417332 22 C 6.775532 5.533684 3.598686 2.560042 3.594717 23 C 8.821791 7.250453 5.670173 4.725814 5.816279 24 C 8.984308 7.651595 5.716981 4.780739 5.730660 25 C 10.335762 9.075549 7.033608 6.144003 6.998170 26 C 11.465528 10.062619 8.149832 7.277712 8.207139 27 C 12.719183 11.380239 9.382360 8.532077 9.396699 28 C 12.955132 11.800456 9.640579 8.811602 9.543916 29 C 11.972252 10.977196 8.722383 7.906698 8.531826 30 C 10.635143 9.606949 7.384518 6.537284 7.205949 31 C 14.322459 13.207100 11.011213 10.203709 10.894787 32 H 1.077018 3.123504 4.436190 5.183913 4.688828 33 H 3.141129 1.076057 2.845640 3.322474 4.000132 34 H 4.243374 3.474791 3.778442 2.786214 2.171969 35 H 5.570903 6.356618 6.137606 5.433727 3.870479 36 H 5.826133 5.203382 2.912029 2.183831 2.662874 37 H 9.667262 7.985405 6.581305 5.669854 6.774178 38 H 11.459801 9.910514 8.188082 7.323576 8.346711 39 H 13.599634 12.175477 10.260516 9.418781 10.327973 40 H 12.341193 11.502237 9.172459 8.397346 8.899924 41 H 9.906434 9.041948 6.746734 5.922040 6.466745 42 H 3.735411 3.332568 1.083584 2.172291 2.846591 43 H 4.123334 2.791412 1.088527 2.146697 3.470712 16 17 18 19 20 16 C 0.000000 17 C 1.383217 0.000000 18 C 2.426819 1.395005 0.000000 19 C 2.766458 2.370251 1.372862 0.000000 20 C 2.396520 2.732306 2.382478 1.360228 0.000000 21 C 3.540174 4.676338 4.974464 4.246737 2.979642 22 C 4.472479 5.646712 6.064584 5.451380 4.267678 23 C 6.403278 7.595955 8.191578 7.743785 6.631636 24 C 6.511699 7.599845 7.964657 7.351891 6.274553 25 C 7.810350 8.809208 9.052495 8.381427 7.380339 26 C 8.930970 9.965727 10.301845 9.698619 8.690048 27 C 10.150475 11.122277 11.366723 10.721590 9.768458 28 C 10.383720 11.254333 11.328000 10.592784 9.719227 29 C 9.443208 10.249894 10.209463 9.405234 8.572134 30 C 8.122272 8.986611 9.015263 8.227531 7.326577 31 C 11.740561 12.562989 12.574739 11.821482 10.999743 32 H 4.681333 4.777194 4.971349 4.923625 4.757694 33 H 4.033243 5.127073 6.056973 5.986680 5.063038 34 H 1.079101 2.123215 3.389754 3.843801 3.391026 35 H 3.388375 2.139210 1.084526 2.167361 3.379733 36 H 3.944283 4.863320 4.851976 3.891946 2.678764 37 H 7.254613 8.451209 9.125312 8.749269 7.655087 38 H 8.975649 10.078602 10.552802 10.035143 8.985247 39 H 11.031247 12.026945 12.331276 11.727421 10.763818 40 H 9.856146 10.565047 10.384208 9.518846 8.775198 41 H 7.454329 8.250903 8.166837 7.307641 6.443746 42 H 4.061337 5.011805 5.103532 4.177754 2.932276 43 H 4.392452 5.618053 6.104442 5.448475 4.159938 21 22 23 24 25 21 C 0.000000 22 C 1.382826 0.000000 23 C 3.793035 2.425034 0.000000 24 C 3.527406 2.222022 1.393115 0.000000 25 C 4.798575 3.597958 2.544308 1.468283 0.000000 26 C 6.015043 4.722032 3.012383 2.501617 1.397126 27 C 7.207963 5.974591 4.393093 3.767489 2.414540 28 C 7.398565 6.315926 5.202679 4.255386 2.787317 29 C 6.453386 5.531617 4.953051 3.747518 2.414461 30 C 5.091456 4.150597 3.779917 2.472142 1.397675 31 C 8.775956 7.728012 6.605694 5.683515 4.215462 32 H 6.484190 7.728417 9.833362 9.944572 11.271559 33 H 4.653199 5.332322 6.744773 7.321322 8.770746 34 H 3.867006 4.577248 6.213293 6.551018 7.915354 35 H 5.998909 7.045081 9.116404 8.856000 9.880019 36 H 1.080505 2.085884 4.455175 3.865677 4.915635 37 H 4.835816 3.483720 1.076972 2.223989 2.929048 38 H 6.196765 4.835503 2.706500 2.735156 2.157721 39 H 8.141764 6.862366 5.047390 4.641312 3.394985 40 H 6.931030 6.170198 5.894855 4.613006 3.395210 41 H 4.456862 3.756220 4.048091 2.657633 2.139977 42 H 2.695353 3.896862 6.108448 5.917590 7.108338 43 H 2.832606 3.576382 5.317502 5.502850 6.823008 26 27 28 29 30 26 C 0.000000 27 C 1.382035 0.000000 28 C 2.404001 1.397495 0.000000 29 C 2.783004 2.421319 1.397700 0.000000 30 C 2.410499 2.783389 2.404165 1.381727 0.000000 31 C 3.708797 2.445703 1.428147 2.448108 3.710288 32 H 12.435385 13.669024 13.850523 12.821031 11.501499 33 H 9.645813 10.994517 11.532419 10.818024 9.445472 34 H 8.921868 10.197364 10.571079 9.743369 8.401934 35 H 11.125210 12.142524 12.049056 10.913958 9.776237 36 H 6.239674 7.306167 7.292231 6.200654 4.906397 37 H 2.878591 4.208542 5.252181 5.286939 4.299240 38 H 1.080668 2.125146 3.377189 3.863581 3.396197 39 H 2.141969 1.080049 2.149792 3.398608 3.863415 40 H 3.863159 3.398522 2.149807 1.080178 2.141855 41 H 3.384333 3.863093 3.387746 2.141899 1.079801 42 H 8.305829 9.452759 9.564159 8.548776 7.265882 43 H 7.825881 9.078123 9.441945 8.634224 7.309172 31 32 33 34 35 31 C 0.000000 32 H 15.201164 0.000000 33 H 12.951887 4.152184 0.000000 34 H 11.955243 4.964255 3.560729 0.000000 35 H 13.251083 5.579641 7.024144 4.254082 0.000000 36 H 8.606782 6.629520 5.416629 4.505781 5.822569 37 H 6.582872 10.696237 7.375472 6.956315 10.033562 38 H 4.568866 12.464634 9.388455 8.837344 11.406333 39 H 2.663615 14.570589 11.724472 11.010611 13.108358 40 H 2.667043 13.135310 11.430802 10.256642 11.029517 41 H 4.586999 10.725034 8.990047 7.847407 8.914880 42 H 10.885328 4.574227 3.829846 4.517608 6.137537 43 H 10.816969 5.148439 2.784121 4.424754 7.181986 36 37 38 39 40 36 H 0.000000 37 H 5.529372 0.000000 38 H 6.592590 2.209887 0.000000 39 H 8.304803 4.652897 2.449317 0.000000 40 H 6.521681 6.307827 4.943703 4.288407 0.000000 41 H 4.095525 4.776710 4.284276 4.943135 2.476075 42 H 2.678931 7.081440 8.471543 10.381599 8.886866 43 H 3.385866 6.143144 7.773484 9.895095 9.165671 41 42 43 41 H 0.000000 42 H 6.528415 0.000000 43 H 6.793411 1.780319 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3366376 0.0584630 0.0557307 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.4824197800 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.4471737986 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-47478.chk" B after Tr= 0.000003 -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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2471. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 1217 919. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3186. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 3416 2619. Error on total polarization charges = 0.00602 SCF Done: E(RPW6B95D3) = -1756.79213802 A.U. after 4 cycles NFock= 4 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 -0.000000558 -0.000000099 -0.000000217 2 9 -0.000000969 0.000001146 0.000000403 3 9 0.000000412 -0.000000168 -0.000000018 4 8 -0.000000807 -0.000000095 -0.000000220 5 1 -0.000000936 0.000000224 -0.000000071 6 7 -0.000001321 -0.000000472 -0.000000531 7 7 -0.000000536 -0.000000553 -0.000000419 8 7 -0.000000673 -0.000000580 -0.000000451 9 7 0.000000366 0.000000023 0.000000022 10 7 0.000002023 0.000000139 0.000000524 11 6 -0.000000917 -0.000000459 -0.000000451 12 6 -0.000001211 -0.000000533 -0.000000532 13 6 -0.000000386 -0.000000602 -0.000000419 14 6 -0.000000386 -0.000000097 -0.000000185 15 6 -0.000000363 0.000000263 -0.000000006 16 6 -0.000000683 0.000000544 0.000000132 17 6 -0.000000608 0.000000875 0.000000300 18 6 -0.000000120 0.000000919 0.000000477 19 6 0.000000159 0.000000209 0.000000300 20 6 0.000000068 0.000000310 0.000000098 21 6 0.000000027 -0.000000128 -0.000000135 22 6 -0.000000058 -0.000000086 -0.000000045 23 6 -0.000000259 -0.000000083 -0.000000056 24 6 0.000000221 -0.000000056 0.000000108 25 6 0.000000609 0.000000018 0.000000136 26 6 0.000000514 -0.000000015 0.000000151 27 6 0.000000876 0.000000092 0.000000224 28 6 0.000001340 0.000000082 0.000000353 29 6 0.000001429 0.000000043 0.000000405 30 6 0.000001067 0.000000071 0.000000273 31 6 0.000001748 0.000000059 0.000000314 32 1 -0.000000905 -0.000000454 -0.000000427 33 1 -0.000001392 -0.000000550 -0.000000583 34 1 -0.000001037 0.000000531 0.000000053 35 1 -0.000000108 0.000001082 0.000000577 36 1 0.000000366 -0.000000114 0.000000016 37 1 -0.000000436 -0.000000069 -0.000000071 38 1 0.000000170 -0.000000071 0.000000005 39 1 0.000000811 0.000000014 0.000000174 40 1 0.000001808 0.000000105 0.000000437 41 1 0.000001157 0.000000062 0.000000254 42 1 -0.000000020 -0.000000692 -0.000000368 43 1 -0.000000480 -0.000000835 -0.000000529 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002023 RMS 0.000000594 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000207 RMS 0.000000033 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= 2.27D-12 DEPred=-2.11D-12 R=-1.08D+00 Trust test=-1.08D+00 RLast= 6.07D-06 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 0 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 0 0 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00118 0.00374 0.00562 0.00670 0.01092 Eigenvalues --- 0.01192 0.01448 0.01524 0.01620 0.01842 Eigenvalues --- 0.01854 0.01887 0.01987 0.02093 0.02122 Eigenvalues --- 0.02124 0.02156 0.02182 0.02189 0.02216 Eigenvalues --- 0.02229 0.02235 0.02254 0.02260 0.02309 Eigenvalues --- 0.02316 0.02379 0.02430 0.02508 0.02523 Eigenvalues --- 0.02589 0.03442 0.04340 0.05220 0.05444 Eigenvalues --- 0.05612 0.06220 0.06337 0.07063 0.07480 Eigenvalues --- 0.08066 0.08121 0.09301 0.12795 0.13340 Eigenvalues --- 0.15384 0.15740 0.15838 0.15917 0.15987 Eigenvalues --- 0.16002 0.16007 0.16011 0.16043 0.16127 Eigenvalues --- 0.16250 0.16658 0.19948 0.21680 0.22053 Eigenvalues --- 0.22840 0.23067 0.23343 0.23425 0.23656 Eigenvalues --- 0.23944 0.24360 0.24790 0.24909 0.24939 Eigenvalues --- 0.25208 0.25849 0.25875 0.26305 0.26692 Eigenvalues --- 0.27597 0.31336 0.33003 0.34352 0.34673 Eigenvalues --- 0.34937 0.35396 0.35500 0.35800 0.35862 Eigenvalues --- 0.35884 0.35951 0.35999 0.36098 0.36286 Eigenvalues --- 0.36454 0.36566 0.37041 0.38380 0.39857 Eigenvalues --- 0.40607 0.41202 0.41747 0.42306 0.43012 Eigenvalues --- 0.43751 0.44637 0.45067 0.46122 0.46270 Eigenvalues --- 0.46810 0.47257 0.47452 0.47828 0.49460 Eigenvalues --- 0.49959 0.51695 0.52344 0.52817 0.53536 Eigenvalues --- 0.53623 0.54434 0.54755 0.56347 0.57064 Eigenvalues --- 0.60987 0.67491 1.28703 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 142 141 140 139 138 137 136 135 134 133 RFO step: Lambda=-9.95916525D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.83947 0.16053 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000694 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34424 0.00000 0.00000 0.00000 0.00000 3.34424 R2 3.19374 0.00000 0.00000 0.00000 0.00000 3.19374 R3 2.53761 -0.00000 -0.00000 -0.00000 -0.00000 2.53761 R4 2.57882 -0.00000 -0.00000 -0.00000 -0.00000 2.57882 R5 1.82276 0.00000 0.00000 0.00000 0.00000 1.82276 R6 2.66387 0.00000 0.00000 0.00000 0.00000 2.66387 R7 2.56532 0.00000 0.00000 0.00000 0.00000 2.56532 R8 2.48643 0.00000 -0.00000 0.00000 0.00000 2.48643 R9 2.55376 0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48837 -0.00000 -0.00000 -0.00000 -0.00000 2.48837 R11 2.54294 -0.00000 0.00000 0.00000 0.00000 2.54294 R12 2.71707 0.00000 -0.00000 -0.00000 -0.00000 2.71707 R13 2.52435 0.00000 0.00000 0.00000 0.00000 2.52435 R14 2.53347 0.00000 0.00000 0.00000 0.00000 2.53347 R15 2.18966 0.00000 0.00000 0.00000 0.00000 2.18966 R16 2.03527 -0.00000 -0.00000 -0.00000 -0.00000 2.03527 R17 2.03345 0.00000 0.00000 0.00000 0.00000 2.03345 R18 2.91675 0.00000 0.00000 0.00000 0.00000 2.91675 R19 2.04768 0.00000 0.00000 0.00000 0.00000 2.04768 R20 2.05702 0.00000 0.00000 0.00000 0.00000 2.05702 R21 2.95420 0.00000 -0.00000 -0.00000 -0.00000 2.95420 R22 2.77511 0.00000 0.00000 0.00000 0.00000 2.77511 R23 2.63483 -0.00000 -0.00000 -0.00000 -0.00000 2.63483 R24 2.62753 -0.00000 -0.00000 -0.00000 -0.00000 2.62753 R25 2.61390 -0.00000 0.00000 0.00000 0.00000 2.61390 R26 2.03921 -0.00000 0.00000 -0.00000 -0.00000 2.03921 R27 2.63618 -0.00000 -0.00000 -0.00000 -0.00000 2.63618 R28 2.59433 -0.00000 -0.00000 -0.00000 -0.00000 2.59433 R29 2.04946 -0.00000 -0.00000 -0.00000 -0.00000 2.04946 R30 2.57046 -0.00000 -0.00000 -0.00000 -0.00000 2.57046 R31 2.61316 0.00000 0.00000 0.00000 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0.00000 3.13738 D77 -3.12421 -0.00000 0.00000 -0.00000 -0.00000 -3.12422 D78 0.00554 0.00000 0.00000 0.00000 0.00000 0.00554 D79 -3.06110 0.00000 0.00000 0.00000 0.00000 -3.06110 D80 0.08034 0.00000 0.00000 -0.00000 -0.00000 0.08034 D81 0.09293 0.00000 0.00000 -0.00000 -0.00000 0.09293 D82 -3.04882 0.00000 0.00000 -0.00000 -0.00000 -3.04882 D83 -3.13844 -0.00000 -0.00000 -0.00000 -0.00000 -3.13844 D84 0.01037 -0.00000 -0.00000 -0.00000 -0.00000 0.01037 D85 0.00330 -0.00000 0.00000 -0.00000 -0.00000 0.00330 D86 -3.13107 0.00000 0.00000 0.00000 0.00000 -3.13107 D87 3.13867 0.00000 0.00000 0.00000 0.00000 3.13867 D88 -0.00176 0.00000 0.00000 0.00000 0.00000 -0.00176 D89 -0.00307 -0.00000 -0.00000 0.00000 0.00000 -0.00307 D90 3.13969 0.00000 -0.00000 -0.00000 -0.00000 3.13969 D91 -0.00119 0.00000 -0.00000 -0.00000 -0.00000 -0.00119 D92 -3.14033 0.00000 0.00000 0.00000 0.00000 -3.14033 D93 3.13331 -0.00000 -0.00000 -0.00000 -0.00000 3.13331 D94 -0.00582 -0.00000 -0.00000 -0.00000 -0.00000 -0.00582 D95 -0.00119 -0.00000 0.00000 0.00000 0.00000 -0.00119 D96 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 D97 3.13796 -0.00000 -0.00000 -0.00000 -0.00000 3.13796 D98 -0.00250 -0.00000 0.00000 0.00000 0.00000 -0.00250 D99 0.00142 -0.00000 -0.00000 -0.00000 -0.00000 0.00142 D100 -3.14100 -0.00000 0.00000 0.00000 0.00000 -3.14100 D101 -3.14131 -0.00000 -0.00000 -0.00000 -0.00000 -3.14131 D102 -0.00054 -0.00000 -0.00000 -0.00000 -0.00000 -0.00054 D103 0.00073 0.00000 0.00000 -0.00000 -0.00000 0.00073 D104 3.14114 0.00000 0.00000 0.00000 0.00000 3.14114 D105 -3.14003 0.00000 -0.00000 -0.00000 -0.00000 -3.14003 D106 0.00038 -0.00000 0.00000 0.00000 0.00000 0.00038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000030 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-1.070698D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230427 5.330084 7.763598 2 9 0 -0.203577 7.355416 1.467812 3 9 0 3.054920 10.102382 4.835540 4 8 0 2.795749 5.892482 5.092402 5 1 0 1.848589 5.713659 5.056490 6 7 0 4.825381 6.250017 1.486285 7 7 0 4.794776 8.246452 2.543003 8 7 0 4.713263 7.233249 3.433531 9 7 0 1.924305 7.702738 8.770838 10 7 0 -0.168170 9.200037 15.905343 11 6 0 4.864256 7.603944 1.395709 12 6 0 4.719675 6.055159 2.783239 13 6 0 4.478084 7.503276 4.826040 14 6 0 2.992691 7.285282 5.184378 15 6 0 2.086291 8.055937 4.170264 16 6 0 1.291249 7.347087 3.270548 17 6 0 0.557313 8.048023 2.330699 18 6 0 0.529593 9.442633 2.312417 19 6 0 1.357705 10.111249 3.179557 20 6 0 2.140990 9.441470 4.067296 21 6 0 2.641609 7.810412 6.510101 22 6 0 2.259317 7.094469 7.629693 23 6 0 1.765553 5.490817 9.380489 24 6 0 1.654980 6.829081 9.751420 25 6 0 1.266452 7.316553 11.080809 26 6 0 1.070431 6.442314 12.152837 27 6 0 0.701210 6.922703 13.394980 28 6 0 0.523255 8.296112 13.582260 29 6 0 0.719744 9.179049 12.516719 30 6 0 1.088537 8.688660 11.278704 31 6 0 0.141670 8.795879 14.864535 32 1 0 4.952239 8.129959 0.460009 33 1 0 4.647793 5.111001 3.294411 34 1 0 1.281017 6.268615 3.235134 35 1 0 -0.185330 9.941249 1.667076 36 1 0 2.660957 8.883478 6.635185 37 1 0 1.585639 4.618593 9.986067 38 1 0 1.211355 5.378260 12.027248 39 1 0 0.551757 6.243772 14.221553 40 1 0 0.581684 10.239937 12.665853 41 1 0 1.242903 9.360580 10.447640 42 1 0 4.763418 8.531829 5.012634 43 1 0 5.075300 6.832105 5.440657 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.047217 0.000000 3 F 5.659342 5.431870 0.000000 4 O 2.787682 4.926842 4.225684 0.000000 5 H 2.760682 4.448073 4.556857 0.964561 0.000000 6 N 6.854541 5.149045 5.403033 4.153471 4.679245 7 N 6.506589 5.189750 3.424515 4.004587 4.627383 8 N 5.341909 5.296629 3.598285 2.868164 3.626224 9 N 2.595714 7.614637 4.745857 4.191340 4.214090 10 N 9.328334 14.554936 11.564734 11.689501 11.572371 11 C 7.256550 5.074436 4.620426 4.568738 5.105756 12 C 5.614808 5.259223 4.833566 3.010015 3.677965 13 C 4.289986 5.763463 2.963249 2.344325 3.189057 14 C 3.325090 4.902438 2.839298 1.409658 1.948159 15 C 4.512550 3.610743 2.359825 2.456462 2.515585 16 C 5.013767 2.341886 3.626484 2.774625 2.483607 17 C 6.301024 1.342844 4.090558 4.157398 3.813999 18 C 7.037136 2.367988 3.630247 5.046518 4.814036 19 C 6.680915 3.600317 2.371265 4.850251 4.806521 20 C 5.529390 4.075037 1.364651 3.751649 3.867891 21 C 2.809333 5.807476 2.868468 2.389997 2.671749 22 C 1.769695 6.640987 4.181844 2.858387 2.949018 23 C 1.690052 8.364487 6.601936 4.428355 4.330533 24 C 2.555302 8.505846 6.069614 4.887231 4.829495 25 C 3.984870 9.724824 7.068441 6.342535 6.261036 26 C 4.674191 10.799379 8.418855 7.288949 7.175974 27 C 6.048753 11.969261 9.429440 8.624457 8.503452 28 C 6.750451 12.172635 9.283160 9.111496 9.006350 29 C 6.299909 11.236391 8.081219 8.380441 8.302906 30 C 4.993988 9.985023 6.883287 7.000251 6.938607 31 C 8.173001 13.478364 10.524957 10.534155 10.421679 32 H 8.281907 5.310180 5.160964 5.578155 6.049693 33 H 5.085793 5.648863 5.461338 2.696953 3.362092 34 H 4.721145 2.551192 4.517277 2.425970 1.986819 35 H 8.016627 2.593563 4.534792 6.083765 5.787700 36 H 3.753036 6.102644 2.208995 3.368145 3.633177 37 H 2.421020 9.124262 7.665420 5.199531 5.056584 38 H 4.384010 10.835722 8.799814 7.132098 7.007855 39 H 6.734830 12.824359 10.452365 9.407460 9.271525 40 H 7.131418 11.590221 8.212772 9.008863 8.943973 41 H 4.942083 9.313984 5.943850 6.566400 6.536926 42 H 4.922908 6.214559 2.327438 3.293059 4.054656 43 H 3.968051 6.627510 3.891378 2.490086 3.436593 6 7 8 9 10 6 N 0.000000 7 N 2.259058 0.000000 8 N 2.184281 1.351394 0.000000 9 N 7.974419 6.879038 6.040327 0.000000 10 N 15.541796 14.286087 13.536718 7.584294 0.000000 11 C 1.357510 1.316787 2.076760 7.940127 15.440282 12 C 1.315764 2.205701 1.345666 6.810283 14.351686 13 C 3.584025 2.421747 1.437812 4.703510 12.133328 14 C 4.255164 3.338894 2.455308 3.765424 11.340037 15 C 4.238833 3.165464 2.849662 4.616955 12.004318 16 C 4.108193 3.689563 3.427784 5.548012 12.853069 17 C 4.707682 4.247415 4.376302 6.592669 13.642743 18 C 5.415634 4.435742 4.862239 6.832544 13.612985 19 C 5.459035 3.961833 4.427997 6.114277 12.849290 20 C 4.904380 3.285440 3.448839 5.019308 12.063577 21 C 5.695825 4.534769 3.753685 2.374247 9.904367 22 C 6.711128 5.799140 4.863012 1.335828 8.877640 23 C 8.500434 7.970001 6.862315 2.299885 7.750570 24 C 8.871258 7.989276 7.030801 1.340654 6.842227 25 C 10.288750 9.284822 8.388582 2.432668 5.374178 26 C 11.309817 10.463009 9.482726 3.708865 4.818763 27 C 12.620552 11.673689 10.743532 4.846350 3.499141 28 C 13.000285 11.836957 11.030981 5.046268 2.586864 29 C 12.128725 10.814371 10.111312 4.202628 3.503085 30 C 10.761155 9.499696 8.763766 2.821337 4.821474 31 C 14.401255 13.182314 12.410041 6.442506 1.158718 32 H 2.145581 2.092183 3.114969 8.855551 16.307115 33 H 2.144345 3.227579 2.127810 6.642721 14.104940 34 H 3.952383 4.091134 3.570740 5.754523 13.085395 35 H 6.226163 5.333014 5.869398 7.741119 14.257557 36 H 6.175032 4.658856 4.145577 2.549081 9.697422 37 H 9.241416 8.880266 7.717136 3.332180 7.687867 38 H 11.177346 10.536524 9.463420 4.063951 5.616822 39 H 13.433204 12.585804 11.605111 5.807130 3.477492 40 H 12.605998 11.144336 10.552056 4.838508 3.483958 41 H 10.139805 8.737298 8.109665 2.454468 5.639452 42 H 4.200672 2.486263 2.045090 4.782474 11.975732 43 H 4.004790 3.236583 2.078591 4.666571 11.941974 11 12 13 14 15 11 C 0.000000 12 C 2.084437 0.000000 13 C 3.453467 2.515639 0.000000 14 C 4.237725 3.203302 1.543477 0.000000 15 C 3.952157 3.586316 2.540896 1.563297 0.000000 16 C 4.043189 3.696032 3.549629 2.561537 1.394291 17 C 4.429580 4.636977 4.679308 3.828358 2.392036 18 C 4.796920 5.408645 5.066556 4.355362 2.792460 19 C 4.665254 5.283160 4.387391 3.831263 2.395130 20 C 4.234390 4.445843 3.129585 2.573405 1.390431 21 C 5.580305 4.613976 2.510585 1.468524 2.417334 22 C 6.775532 5.533682 3.598683 2.560042 3.594720 23 C 8.821790 7.250449 5.670169 4.725814 5.816284 24 C 8.984308 7.651592 5.716977 4.780739 5.730664 25 C 10.335761 9.075546 7.033604 6.144004 6.998176 26 C 11.465526 10.062615 8.149828 7.277712 8.207144 27 C 12.719181 11.380235 9.382355 8.532078 9.396705 28 C 12.955131 11.800452 9.640574 8.811602 9.543922 29 C 11.972251 10.977193 8.722378 7.906698 8.531831 30 C 10.635143 9.606946 7.384514 6.537284 7.205954 31 C 14.322458 13.207096 11.011208 10.203709 10.894792 32 H 1.077018 3.123505 4.436190 5.183914 4.688830 33 H 3.141129 1.076057 2.845640 3.322474 4.000132 34 H 4.243370 3.474786 3.778439 2.786214 2.171969 35 H 5.570903 6.356618 6.137605 5.433727 3.870479 36 H 5.826135 5.203383 2.912030 2.183831 2.662875 37 H 9.667260 7.985402 6.581301 5.669855 6.774183 38 H 11.459799 9.910510 8.188078 7.323576 8.346716 39 H 13.599632 12.175473 10.260510 9.418781 10.327979 40 H 12.341193 11.502235 9.172455 8.397346 8.899929 41 H 9.906434 9.041947 6.746730 5.922040 6.466750 42 H 3.735410 3.332568 1.083584 2.172291 2.846590 43 H 4.123334 2.791412 1.088527 2.146697 3.470712 16 17 18 19 20 16 C 0.000000 17 C 1.383217 0.000000 18 C 2.426819 1.395005 0.000000 19 C 2.766458 2.370251 1.372862 0.000000 20 C 2.396520 2.732306 2.382478 1.360228 0.000000 21 C 3.540176 4.676340 4.974466 4.246739 2.979643 22 C 4.472484 5.646718 6.064590 5.451383 4.267680 23 C 6.403287 7.595965 8.191587 7.743791 6.631639 24 C 6.511708 7.599856 7.964667 7.351897 6.274556 25 C 7.810360 8.809220 9.052507 8.381435 7.380343 26 C 8.930981 9.965741 10.301858 9.698627 8.690052 27 C 10.150487 11.122292 11.366737 10.721599 9.768462 28 C 10.383731 11.254348 11.328015 10.592793 9.719232 29 C 9.443219 10.249908 10.209477 9.405243 8.572138 30 C 8.122282 8.986624 9.015276 8.227539 7.326581 31 C 11.740573 12.563005 12.574754 11.821491 10.999747 32 H 4.681332 4.777192 4.971351 4.923629 4.757699 33 H 4.033242 5.127072 6.056973 5.986681 5.063040 34 H 1.079101 2.123215 3.389754 3.843801 3.391025 35 H 3.388375 2.139210 1.084526 2.167361 3.379733 36 H 3.944285 4.863323 4.851979 3.891948 2.678764 37 H 7.254622 8.451220 9.125322 8.749275 7.655091 38 H 8.975660 10.078615 10.552814 10.035151 8.985252 39 H 11.031258 12.026960 12.331291 11.727430 10.763823 40 H 9.856157 10.565061 10.384222 9.518855 8.775203 41 H 7.454338 8.250914 8.166848 7.307649 6.443749 42 H 4.061335 5.011803 5.103530 4.177754 2.932276 43 H 4.392451 5.618052 6.104441 5.448475 4.159938 21 22 23 24 25 21 C 0.000000 22 C 1.382826 0.000000 23 C 3.793036 2.425034 0.000000 24 C 3.527406 2.222022 1.393115 0.000000 25 C 4.798575 3.597958 2.544308 1.468283 0.000000 26 C 6.015044 4.722032 3.012384 2.501617 1.397126 27 C 7.207963 5.974591 4.393094 3.767489 2.414540 28 C 7.398564 6.315926 5.202679 4.255387 2.787317 29 C 6.453385 5.531617 4.953051 3.747518 2.414461 30 C 5.091456 4.150597 3.779918 2.472142 1.397675 31 C 8.775956 7.728012 6.605694 5.683515 4.215462 32 H 6.484192 7.728417 9.833361 9.944573 11.271559 33 H 4.653199 5.332319 6.744769 7.321318 8.770742 34 H 3.867009 4.577253 6.213302 6.551027 7.915364 35 H 5.998912 7.045087 9.116415 8.856012 9.880034 36 H 1.080505 2.085884 4.455175 3.865676 4.915635 37 H 4.835816 3.483720 1.076972 2.223989 2.929049 38 H 6.196765 4.835503 2.706500 2.735156 2.157721 39 H 8.141764 6.862366 5.047390 4.641312 3.394985 40 H 6.931029 6.170197 5.894855 4.613006 3.395210 41 H 4.456861 3.756220 4.048091 2.657633 2.139977 42 H 2.695353 3.896861 6.108445 5.917587 7.108334 43 H 2.832605 3.576377 5.317495 5.502843 6.823000 26 27 28 29 30 26 C 0.000000 27 C 1.382035 0.000000 28 C 2.404001 1.397495 0.000000 29 C 2.783004 2.421319 1.397700 0.000000 30 C 2.410499 2.783389 2.404165 1.381727 0.000000 31 C 3.708796 2.445703 1.428146 2.448107 3.710288 32 H 12.435385 13.669024 13.850523 12.821032 11.501500 33 H 9.645808 10.994512 11.532415 10.818019 9.445469 34 H 8.921879 10.197376 10.571091 9.743380 8.401945 35 H 11.125226 12.142541 12.049074 10.913975 9.776252 36 H 6.239673 7.306167 7.292230 6.200653 4.906396 37 H 2.878591 4.208542 5.252181 5.286940 4.299240 38 H 1.080668 2.125146 3.377189 3.863581 3.396197 39 H 2.141969 1.080049 2.149792 3.398608 3.863415 40 H 3.863159 3.398522 2.149807 1.080178 2.141855 41 H 3.384333 3.863093 3.387746 2.141899 1.079801 42 H 8.305824 9.452754 9.564154 8.548771 7.265878 43 H 7.825872 9.078113 9.441935 8.634215 7.309163 31 32 33 34 35 31 C 0.000000 32 H 15.201164 0.000000 33 H 12.951882 4.152184 0.000000 34 H 11.955255 4.964251 3.560725 0.000000 35 H 13.251102 5.579641 7.024144 4.254083 0.000000 36 H 8.606781 6.629523 5.416629 4.505783 5.822571 37 H 6.582872 10.696237 7.375467 6.956325 10.033574 38 H 4.568866 12.464634 9.388449 8.837356 11.406348 39 H 2.663615 14.570588 11.724466 11.010623 13.108376 40 H 2.667043 13.135311 11.430799 10.256653 11.029534 41 H 4.586999 10.725036 8.990044 7.847416 8.914894 42 H 10.885322 4.574227 3.829846 4.517605 6.137535 43 H 10.816959 5.148439 2.784121 4.424752 7.181986 36 37 38 39 40 36 H 0.000000 37 H 5.529373 0.000000 38 H 6.592590 2.209888 0.000000 39 H 8.304802 4.652898 2.449317 0.000000 40 H 6.521680 6.307828 4.943704 4.288407 0.000000 41 H 4.095524 4.776710 4.284276 4.943136 2.476075 42 H 2.678931 7.081436 8.471538 10.381593 8.886861 43 H 3.385865 6.143137 7.773476 9.895085 9.165663 41 42 43 41 H 0.000000 42 H 6.528411 0.000000 43 H 6.793404 1.780319 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3366378 0.0584630 0.0557307 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.4821297627 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.4468837844 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-47478.chk" B after Tr= -0.000004 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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2156. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1996 768. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2156. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3152 1081. Error on total polarization charges = 0.00602 SCF Done: E(RPW6B95D3) = -1756.79213802 A.U. after 2 cycles NFock= 2 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 -0.000000576 -0.000000056 -0.000000198 2 9 -0.000001009 0.000001108 0.000000378 3 9 0.000000525 -0.000000104 0.000000072 4 8 -0.000000891 -0.000000060 -0.000000215 5 1 -0.000000891 0.000000216 -0.000000080 6 7 -0.000001367 -0.000000514 -0.000000550 7 7 -0.000000511 -0.000000539 -0.000000408 8 7 -0.000000714 -0.000000543 -0.000000464 9 7 0.000000373 -0.000000047 -0.000000054 10 7 0.000002015 0.000000130 0.000000498 11 6 -0.000000923 -0.000000458 -0.000000407 12 6 -0.000001152 -0.000000551 -0.000000544 13 6 -0.000000401 -0.000000575 -0.000000344 14 6 -0.000000358 -0.000000132 -0.000000101 15 6 -0.000000306 0.000000167 0.000000034 16 6 -0.000000683 0.000000548 0.000000150 17 6 -0.000000594 0.000000868 0.000000335 18 6 -0.000000195 0.000000784 0.000000399 19 6 0.000000126 0.000000616 0.000000242 20 6 0.000000080 0.000000069 0.000000105 21 6 -0.000000006 -0.000000150 -0.000000062 22 6 -0.000000004 -0.000000034 -0.000000046 23 6 -0.000000241 -0.000000076 -0.000000091 24 6 0.000000241 -0.000000008 0.000000026 25 6 0.000000616 0.000000005 0.000000150 26 6 0.000000516 -0.000000029 0.000000159 27 6 0.000000870 0.000000115 0.000000219 28 6 0.000001331 0.000000082 0.000000355 29 6 0.000001424 0.000000027 0.000000427 30 6 0.000001071 0.000000099 0.000000268 31 6 0.000001762 0.000000056 0.000000311 32 1 -0.000000923 -0.000000450 -0.000000437 33 1 -0.000001398 -0.000000538 -0.000000590 34 1 -0.000001039 0.000000527 0.000000068 35 1 -0.000000131 0.000001099 0.000000573 36 1 0.000000367 -0.000000174 0.000000003 37 1 -0.000000442 -0.000000045 -0.000000090 38 1 0.000000162 -0.000000057 -0.000000002 39 1 0.000000805 0.000000016 0.000000157 40 1 0.000001812 0.000000094 0.000000429 41 1 0.000001159 0.000000047 0.000000266 42 1 -0.000000016 -0.000000717 -0.000000383 43 1 -0.000000485 -0.000000816 -0.000000558 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002015 RMS 0.000000594 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000128 RMS 0.000000031 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= -2.55D-11 DEPred=-1.07D-12 R= 2.38D+01 Trust test= 2.38D+01 RLast= 1.26D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 0 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 0 0 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00118 0.00374 0.00562 0.00670 0.01092 Eigenvalues --- 0.01192 0.01448 0.01524 0.01620 0.01842 Eigenvalues --- 0.01854 0.01887 0.01987 0.02093 0.02122 Eigenvalues --- 0.02124 0.02156 0.02182 0.02189 0.02216 Eigenvalues --- 0.02229 0.02235 0.02254 0.02260 0.02309 Eigenvalues --- 0.02316 0.02379 0.02430 0.02508 0.02523 Eigenvalues --- 0.02589 0.03442 0.04340 0.05220 0.05444 Eigenvalues --- 0.05612 0.06220 0.06337 0.07063 0.07480 Eigenvalues --- 0.08066 0.08121 0.09301 0.12795 0.13340 Eigenvalues --- 0.15384 0.15740 0.15838 0.15917 0.15987 Eigenvalues --- 0.16002 0.16007 0.16011 0.16043 0.16127 Eigenvalues --- 0.16250 0.16658 0.19948 0.21680 0.22053 Eigenvalues --- 0.22840 0.23067 0.23343 0.23425 0.23656 Eigenvalues --- 0.23944 0.24360 0.24790 0.24909 0.24939 Eigenvalues --- 0.25208 0.25849 0.25875 0.26305 0.26692 Eigenvalues --- 0.27597 0.31336 0.33003 0.34352 0.34673 Eigenvalues --- 0.34937 0.35396 0.35500 0.35800 0.35862 Eigenvalues --- 0.35884 0.35951 0.35999 0.36098 0.36286 Eigenvalues --- 0.36454 0.36566 0.37041 0.38380 0.39857 Eigenvalues --- 0.40607 0.41202 0.41747 0.42306 0.43012 Eigenvalues --- 0.43751 0.44637 0.45067 0.46122 0.46270 Eigenvalues --- 0.46810 0.47257 0.47452 0.47828 0.49460 Eigenvalues --- 0.49959 0.51695 0.52344 0.52817 0.53536 Eigenvalues --- 0.53623 0.54434 0.54755 0.56347 0.57064 Eigenvalues --- 0.60987 0.67491 1.28703 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 143 142 141 140 139 138 137 136 135 134 RFO step: Lambda=-1.46684789D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.17850229D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002114 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34424 -0.00000 0.00000 -0.00000 -0.00000 3.34424 R2 3.19374 -0.00000 0.00000 0.00000 0.00000 3.19374 R3 2.53761 0.00000 0.00000 -0.00000 -0.00000 2.53761 R4 2.57882 0.00000 0.00000 0.00000 0.00000 2.57882 R5 1.82276 -0.00000 0.00000 -0.00000 -0.00000 1.82276 R6 2.66387 -0.00000 0.00000 -0.00000 -0.00000 2.66387 R7 2.56532 0.00000 0.00000 0.00000 0.00000 2.56532 R8 2.48643 -0.00000 0.00000 -0.00000 -0.00000 2.48643 R9 2.55376 -0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48837 -0.00000 0.00000 -0.00000 -0.00000 2.48837 R11 2.54294 0.00000 0.00000 -0.00000 -0.00000 2.54294 R12 2.71707 0.00000 0.00000 0.00000 0.00000 2.71707 R13 2.52435 -0.00000 0.00000 -0.00000 -0.00000 2.52435 R14 2.53347 0.00000 0.00000 0.00000 0.00000 2.53347 R15 2.18966 -0.00000 0.00000 -0.00000 -0.00000 2.18966 R16 2.03527 0.00000 0.00000 0.00000 0.00000 2.03527 R17 2.03345 -0.00000 0.00000 0.00000 0.00000 2.03345 R18 2.91675 -0.00000 0.00000 -0.00000 -0.00000 2.91675 R19 2.04768 -0.00000 0.00000 -0.00000 -0.00000 2.04768 R20 2.05702 -0.00000 0.00000 -0.00000 -0.00000 2.05702 R21 2.95420 -0.00000 0.00000 0.00000 0.00000 2.95420 R22 2.77511 -0.00000 0.00000 -0.00000 -0.00000 2.77511 R23 2.63483 -0.00000 0.00000 0.00000 0.00000 2.63483 R24 2.62753 -0.00000 0.00000 0.00000 0.00000 2.62753 R25 2.61390 -0.00000 0.00000 -0.00000 -0.00000 2.61390 R26 2.03921 0.00000 0.00000 0.00000 0.00000 2.03921 R27 2.63618 -0.00000 0.00000 0.00000 0.00000 2.63618 R28 2.59433 0.00000 0.00000 -0.00000 -0.00000 2.59433 R29 2.04946 -0.00000 0.00000 -0.00000 -0.00000 2.04946 R30 2.57046 0.00000 0.00000 0.00000 0.00000 2.57046 R31 2.61316 -0.00000 0.00000 0.00000 0.00000 2.61316 R32 2.04186 -0.00000 0.00000 0.00000 0.00000 2.04186 R33 2.63261 0.00000 0.00000 -0.00000 -0.00000 2.63261 R34 2.03518 0.00000 0.00000 0.00000 0.00000 2.03518 R35 2.77465 0.00000 0.00000 0.00000 0.00000 2.77465 R36 2.64018 0.00000 0.00000 0.00000 0.00000 2.64018 R37 2.64122 0.00000 0.00000 0.00000 0.00000 2.64122 R38 2.61167 -0.00000 0.00000 -0.00000 -0.00000 2.61167 R39 2.04217 0.00000 0.00000 0.00000 0.00000 2.04217 R40 2.64088 -0.00000 0.00000 -0.00000 -0.00000 2.64088 R41 2.04100 -0.00000 0.00000 -0.00000 -0.00000 2.04100 R42 2.64127 -0.00000 0.00000 -0.00000 -0.00000 2.64127 R43 2.69881 -0.00000 0.00000 -0.00000 -0.00000 2.69881 R44 2.61109 -0.00000 0.00000 0.00000 0.00000 2.61109 R45 2.04124 -0.00000 0.00000 -0.00000 -0.00000 2.04124 R46 2.04053 0.00000 0.00000 0.00000 0.00000 2.04053 A1 1.55286 -0.00000 0.00000 -0.00000 -0.00000 1.55286 A2 1.89948 0.00000 0.00000 0.00000 0.00000 1.89948 A3 1.78828 -0.00000 0.00000 -0.00000 -0.00000 1.78828 A4 1.78391 -0.00000 0.00000 -0.00000 -0.00000 1.78391 A5 1.91521 0.00000 0.00000 0.00000 0.00000 1.91521 A6 2.10281 -0.00000 0.00000 0.00000 0.00000 2.10281 A7 2.25650 -0.00000 0.00000 -0.00000 -0.00000 2.25650 A8 1.95894 -0.00000 0.00000 -0.00000 -0.00000 1.95894 A9 2.01197 0.00000 0.00000 0.00000 0.00000 2.01197 A10 2.15007 -0.00000 0.00000 -0.00000 -0.00000 2.15007 A11 2.12112 -0.00000 0.00000 -0.00000 -0.00000 2.12112 A12 1.92524 -0.00000 0.00000 0.00000 0.00000 1.92524 A13 2.21875 -0.00000 0.00000 0.00000 0.00000 2.21875 A14 2.13919 0.00000 0.00000 -0.00000 -0.00000 2.13919 A15 1.93450 -0.00000 0.00000 -0.00000 -0.00000 1.93450 A16 1.87756 0.00000 0.00000 0.00000 0.00000 1.87756 A17 1.91910 0.00000 0.00000 -0.00000 -0.00000 1.91910 A18 1.92570 0.00000 0.00000 0.00000 0.00000 1.92570 A19 1.88581 0.00000 0.00000 0.00000 0.00000 1.88581 A20 1.92151 -0.00000 0.00000 -0.00000 -0.00000 1.92151 A21 1.83263 -0.00000 0.00000 0.00000 0.00000 1.83263 A22 1.94308 0.00000 0.00000 -0.00000 -0.00000 1.94308 A23 1.95931 -0.00000 0.00000 0.00000 0.00000 1.95931 A24 1.91532 0.00000 0.00000 0.00000 0.00000 1.91533 A25 1.97051 0.00000 0.00000 0.00000 0.00000 1.97052 A26 1.84495 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0.00000 0.00000 0.00000 2.09162 A64 2.09527 0.00000 0.00000 0.00000 0.00000 2.09527 A65 2.09238 -0.00000 0.00000 -0.00000 -0.00000 2.09238 A66 2.09554 -0.00000 0.00000 -0.00000 -0.00000 2.09554 A67 2.09022 0.00000 0.00000 0.00000 0.00000 2.09022 A68 2.09117 0.00000 0.00000 0.00000 0.00000 2.09117 A69 2.10179 -0.00000 0.00000 -0.00000 -0.00000 2.10179 A70 2.10512 -0.00000 0.00000 -0.00000 -0.00000 2.10512 A71 2.07568 -0.00000 0.00000 0.00000 0.00000 2.07568 A72 2.10239 0.00000 0.00000 0.00000 0.00000 2.10239 A73 3.14039 0.00000 0.00000 0.00000 0.00000 3.14039 A74 3.14133 -0.00000 0.00000 -0.00000 -0.00000 3.14133 D1 -0.00331 -0.00000 0.00000 0.00000 0.00000 -0.00331 D2 3.08612 0.00000 0.00000 0.00000 0.00000 3.08612 D3 -0.00231 0.00000 0.00000 -0.00000 -0.00000 -0.00231 D4 3.13036 -0.00000 0.00000 -0.00000 -0.00000 3.13036 D5 -2.86311 0.00000 0.00000 0.00000 0.00000 -2.86311 D6 -0.79163 0.00000 0.00000 0.00001 0.00001 -0.79162 D7 1.27286 -0.00000 0.00000 0.00000 0.00000 1.27286 D8 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0.00001 1.03635 D45 0.08882 -0.00000 0.00000 -0.00001 -0.00001 0.08881 D46 -3.02962 0.00000 0.00000 -0.00000 -0.00000 -3.02963 D47 -1.97871 -0.00000 0.00000 -0.00001 -0.00001 -1.97872 D48 1.18604 0.00000 0.00000 -0.00001 -0.00001 1.18603 D49 2.21045 -0.00000 0.00000 -0.00001 -0.00001 2.21043 D50 -0.90800 -0.00000 0.00000 -0.00001 -0.00001 -0.90801 D51 -3.07612 -0.00000 0.00000 -0.00000 -0.00000 -3.07612 D52 -0.01163 -0.00000 0.00000 -0.00000 -0.00000 -0.01163 D53 -0.02989 -0.00000 0.00000 0.00000 0.00000 -0.02989 D54 3.03459 0.00000 0.00000 -0.00000 -0.00000 3.03459 D55 0.05172 0.00000 0.00000 0.00000 0.00000 0.05173 D56 3.13505 0.00000 0.00000 0.00000 0.00000 3.13505 D57 -2.99332 0.00000 0.00000 -0.00000 -0.00000 -2.99332 D58 0.09000 0.00000 0.00000 0.00000 0.00000 0.09000 D59 3.13999 0.00000 0.00000 0.00000 0.00000 3.13999 D60 -0.06866 0.00000 0.00000 -0.00000 -0.00000 -0.06866 D61 0.07263 -0.00000 0.00000 0.00000 0.00000 0.07263 D62 -3.13603 -0.00000 0.00000 -0.00000 -0.00000 -3.13603 D63 -3.10264 -0.00000 0.00000 0.00000 0.00000 -3.10264 D64 0.10828 -0.00000 0.00000 0.00000 0.00000 0.10829 D65 0.10687 0.00000 0.00000 0.00000 0.00000 0.10687 D66 -2.96539 0.00000 0.00000 0.00000 0.00000 -2.96538 D67 -0.04617 -0.00000 0.00000 -0.00000 -0.00000 -0.04617 D68 3.02264 -0.00000 0.00000 -0.00000 -0.00000 3.02264 D69 3.03001 0.00000 0.00000 0.00000 0.00000 3.03001 D70 -0.05150 0.00000 0.00000 -0.00000 -0.00000 -0.05150 D71 0.09394 0.00000 0.00000 0.00001 0.00001 0.09394 D72 -3.10423 0.00000 0.00000 0.00001 0.00001 -3.10422 D73 -3.07043 -0.00000 0.00000 0.00000 0.00000 -3.07043 D74 0.01459 0.00000 0.00000 0.00000 0.00000 0.01459 D75 0.00762 -0.00000 0.00000 -0.00000 -0.00000 0.00762 D76 3.13738 -0.00000 0.00000 -0.00000 -0.00000 3.13737 D77 -3.12422 0.00000 0.00000 0.00000 0.00000 -3.12421 D78 0.00554 -0.00000 0.00000 0.00000 0.00000 0.00554 D79 -3.06110 -0.00000 0.00000 0.00002 0.00002 -3.06108 D80 0.08034 0.00000 0.00000 0.00002 0.00002 0.08036 D81 0.09293 0.00000 0.00000 0.00002 0.00002 0.09295 D82 -3.04882 0.00000 0.00000 0.00002 0.00002 -3.04880 D83 -3.13844 0.00000 0.00000 0.00000 0.00000 -3.13844 D84 0.01037 0.00000 0.00000 0.00000 0.00000 0.01037 D85 0.00330 0.00000 0.00000 0.00000 0.00000 0.00330 D86 -3.13107 -0.00000 0.00000 0.00000 0.00000 -3.13107 D87 3.13867 -0.00000 0.00000 -0.00000 -0.00000 3.13867 D88 -0.00176 -0.00000 0.00000 -0.00000 -0.00000 -0.00176 D89 -0.00307 -0.00000 0.00000 -0.00000 -0.00000 -0.00307 D90 3.13969 0.00000 0.00000 -0.00000 -0.00000 3.13969 D91 -0.00119 0.00000 0.00000 -0.00000 -0.00000 -0.00119 D92 -3.14033 -0.00000 0.00000 -0.00000 -0.00000 -3.14033 D93 3.13331 0.00000 0.00000 -0.00000 -0.00000 3.13331 D94 -0.00582 0.00000 0.00000 -0.00000 -0.00000 -0.00583 D95 -0.00119 -0.00000 0.00000 -0.00000 -0.00000 -0.00119 D96 3.14154 -0.00000 0.00000 -0.00000 -0.00000 3.14154 D97 3.13796 0.00000 0.00000 -0.00000 -0.00000 3.13796 D98 -0.00250 -0.00000 0.00000 -0.00000 -0.00000 -0.00250 D99 0.00142 0.00000 0.00000 0.00000 0.00000 0.00142 D100 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14100 D101 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D102 -0.00054 0.00000 0.00000 0.00000 0.00000 -0.00054 D103 0.00073 0.00000 0.00000 0.00000 0.00000 0.00073 D104 3.14114 -0.00000 0.00000 -0.00000 -0.00000 3.14114 D105 -3.14003 0.00000 0.00000 0.00000 0.00000 -3.14003 D106 0.00038 -0.00000 0.00000 0.00000 0.00000 0.00038 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 0.000021 0.000004 NO Predicted change in Energy=-4.284776D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230434 5.330082 7.763598 2 9 0 -0.203608 7.355426 1.467858 3 9 0 3.054953 10.102376 4.835536 4 8 0 2.795765 5.892478 5.092403 5 1 0 1.848605 5.713656 5.056495 6 7 0 4.825364 6.250017 1.486268 7 7 0 4.794774 8.246449 2.542991 8 7 0 4.713267 7.233244 3.433518 9 7 0 1.924324 7.702737 8.770838 10 7 0 -0.168206 9.200041 15.905326 11 6 0 4.864242 7.603944 1.395695 12 6 0 4.719670 6.055156 2.783223 13 6 0 4.478102 7.503268 4.826029 14 6 0 2.992712 7.285277 5.184379 15 6 0 2.086303 8.055936 4.170275 16 6 0 1.291244 7.347089 3.270571 17 6 0 0.557298 8.048029 2.330732 18 6 0 0.529585 9.442639 2.312451 19 6 0 1.357713 10.111252 3.179578 20 6 0 2.141008 9.441469 4.067305 21 6 0 2.641637 7.810408 6.510104 22 6 0 2.259337 7.094467 7.629694 23 6 0 1.765553 5.490817 9.380486 24 6 0 1.654988 6.829082 9.751418 25 6 0 1.266453 7.316555 11.080804 26 6 0 1.070440 6.442318 12.152835 27 6 0 0.701209 6.922708 13.394976 28 6 0 0.523237 8.296115 13.582249 29 6 0 0.719719 9.179051 12.516705 30 6 0 1.088521 8.688661 11.278693 31 6 0 0.141642 8.795882 14.864521 32 1 0 4.952217 8.129962 0.459996 33 1 0 4.647791 5.110997 3.294393 34 1 0 1.281005 6.268618 3.235158 35 1 0 -0.185347 9.941258 1.667123 36 1 0 2.660993 8.883473 6.635188 37 1 0 1.585626 4.618594 9.986062 38 1 0 1.211378 5.378265 12.027251 39 1 0 0.551762 6.243778 14.221550 40 1 0 0.581646 10.239937 12.665835 41 1 0 1.242881 9.360579 10.447628 42 1 0 4.763441 8.531819 5.012625 43 1 0 5.075321 6.832093 5.440639 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.047193 0.000000 3 F 5.659343 5.431869 0.000000 4 O 2.787682 4.926843 4.225683 0.000000 5 H 2.760676 4.448067 4.556858 0.964561 0.000000 6 N 6.854547 5.149061 5.403019 4.153471 4.679242 7 N 6.506594 5.189765 3.424500 4.004587 4.627381 8 N 5.341917 5.296641 3.598274 2.868165 3.626223 9 N 2.595714 7.614607 4.745860 4.191340 4.214086 10 N 9.328333 14.554874 11.564741 11.689500 11.572362 11 C 7.256555 5.074453 4.620410 4.568738 5.105753 12 C 5.614817 5.259235 4.833556 3.010015 3.677962 13 C 4.289995 5.763469 2.963242 2.344325 3.189056 14 C 3.325090 4.902439 2.839298 1.409658 1.948160 15 C 4.512541 3.610743 2.359825 2.456462 2.515583 16 C 5.013750 2.341885 3.626484 2.774625 2.483602 17 C 6.301004 1.342844 4.090557 4.157398 3.813994 18 C 7.037117 2.367988 3.630247 5.046518 4.814032 19 C 6.680903 3.600317 2.371265 4.850252 4.806520 20 C 5.529383 4.075037 1.364651 3.751648 3.867891 21 C 2.809333 5.807467 2.868471 2.389997 2.671750 22 C 1.769695 6.640966 4.181847 2.858387 2.949016 23 C 1.690052 8.364452 6.601939 4.428355 4.330526 24 C 2.555302 8.505809 6.069617 4.887231 4.829489 25 C 3.984870 9.724779 7.068445 6.342534 6.261029 26 C 4.674190 10.799338 8.418859 7.288949 7.175969 27 C 6.048752 11.969214 9.429444 8.624457 8.503446 28 C 6.750450 12.172579 9.283166 9.111495 9.006341 29 C 6.299908 11.236333 8.081226 8.380441 8.302896 30 C 4.993988 9.984969 6.883293 7.000251 6.938597 31 C 8.173000 13.478305 10.524963 10.534154 10.421670 32 H 8.281910 5.310199 5.160947 5.578155 6.049690 33 H 5.085804 5.648872 5.461329 2.696952 3.362089 34 H 4.721126 2.551192 4.517278 2.425971 1.986811 35 H 8.016605 2.593563 4.534792 6.083765 5.787696 36 H 3.753036 6.102637 2.208999 3.368145 3.633179 37 H 2.421021 9.124222 7.665423 5.199531 5.056576 38 H 4.384009 10.835688 8.799816 7.132098 7.007852 39 H 6.734830 12.824314 10.452369 9.407460 9.271520 40 H 7.131417 11.590157 8.212780 9.008862 8.943963 41 H 4.942083 9.313927 5.943857 6.566400 6.536915 42 H 4.922916 6.214567 2.327432 3.293059 4.054656 43 H 3.968067 6.627515 3.891374 2.490085 3.436593 6 7 8 9 10 6 N 0.000000 7 N 2.259058 0.000000 8 N 2.184281 1.351394 0.000000 9 N 7.974421 6.879039 6.040332 0.000000 10 N 15.541803 14.286095 13.536731 7.584295 0.000000 11 C 1.357510 1.316787 2.076760 7.940127 15.440287 12 C 1.315764 2.205701 1.345665 6.810288 14.351698 13 C 3.584025 2.421748 1.437812 4.703518 12.133344 14 C 4.255162 3.338893 2.455307 3.765424 11.340037 15 C 4.238831 3.165464 2.849662 4.616943 12.004300 16 C 4.108201 3.689572 3.427791 5.547991 12.853033 17 C 4.707691 4.247426 4.376310 6.592643 13.642694 18 C 5.415638 4.435748 4.862244 6.832519 13.612936 19 C 5.459032 3.961833 4.427997 6.114260 12.849257 20 C 4.904374 3.285434 3.448834 5.019299 12.063561 21 C 5.695824 4.534767 3.753685 2.374247 9.904368 22 C 6.711131 5.799142 4.863016 1.335828 8.877640 23 C 8.500442 7.970008 6.862325 2.299885 7.750568 24 C 8.871263 7.989281 7.030810 1.340654 6.842227 25 C 10.288755 9.284826 8.388591 2.432669 5.374177 26 C 11.309823 10.463013 9.482734 3.708865 4.818762 27 C 12.620558 11.673694 10.743542 4.846350 3.499141 28 C 13.000292 11.836964 11.030993 5.046268 2.586863 29 C 12.128731 10.814379 10.111324 4.202630 3.503085 30 C 10.761161 9.499702 8.763778 2.821338 4.821474 31 C 14.401262 13.182321 12.410053 6.442507 1.158718 32 H 2.145581 2.092183 3.114969 8.855549 16.307116 33 H 2.144345 3.227579 2.127810 6.642728 14.104955 34 H 3.952397 4.091147 3.570752 5.754503 13.085359 35 H 6.226170 5.333023 5.869405 7.741089 14.257494 36 H 6.175028 4.658851 4.145573 2.549082 9.697425 37 H 9.241426 8.880274 7.717148 3.332181 7.687865 38 H 11.177351 10.536526 9.463426 4.063950 5.616822 39 H 13.433210 12.585809 11.605120 5.807130 3.477491 40 H 12.606004 11.144344 10.552070 4.838509 3.483958 41 H 10.139810 8.737305 8.109677 2.454471 5.639452 42 H 4.200672 2.486264 2.045090 4.782481 11.975751 43 H 4.004790 3.236583 2.078591 4.666587 11.942003 11 12 13 14 15 11 C 0.000000 12 C 2.084437 0.000000 13 C 3.453467 2.515639 0.000000 14 C 4.237724 3.203300 1.543476 0.000000 15 C 3.952156 3.586315 2.540897 1.563297 0.000000 16 C 4.043198 3.696039 3.549634 2.561537 1.394291 17 C 4.429591 4.636985 4.679313 3.828359 2.392036 18 C 4.796926 5.408649 5.066560 4.355362 2.792459 19 C 4.665252 5.283158 4.387392 3.831264 2.395130 20 C 4.234383 4.445838 3.129583 2.573406 1.390431 21 C 5.580303 4.613976 2.510587 1.468524 2.417329 22 C 6.775533 5.533687 3.598690 2.560042 3.594711 23 C 8.821795 7.250460 5.670181 4.725814 5.816272 24 C 8.984311 7.651600 5.716988 4.780739 5.730651 25 C 10.335764 9.075555 7.033617 6.144004 6.998161 26 C 11.465530 10.062624 8.149838 7.277712 8.207131 27 C 12.719185 11.380245 9.382367 8.532077 9.396691 28 C 12.955135 11.800463 9.640589 8.811602 9.543905 29 C 11.972255 10.977204 8.722396 7.906699 8.531813 30 C 10.635146 9.606956 7.384530 6.537285 7.205937 31 C 14.322463 13.207107 11.011224 10.203709 10.894775 32 H 1.077018 3.123504 4.436190 5.183913 4.688829 33 H 3.141129 1.076057 2.845639 3.322473 4.000131 34 H 4.243384 3.474799 3.778446 2.786215 2.171970 35 H 5.570912 6.356624 6.137609 5.433727 3.870479 36 H 5.826130 5.203380 2.912028 2.183831 2.662872 37 H 9.667267 7.985415 6.581315 5.669855 6.774170 38 H 11.459802 9.910518 8.188084 7.323575 8.346705 39 H 13.599636 12.175483 10.260520 9.418780 10.327966 40 H 12.341197 11.502246 9.172474 8.397348 8.899910 41 H 9.906438 9.041957 6.746749 5.922041 6.466731 42 H 3.735411 3.332568 1.083584 2.172291 2.846592 43 H 4.123334 2.791412 1.088527 2.146697 3.470713 16 17 18 19 20 16 C 0.000000 17 C 1.383217 0.000000 18 C 2.426819 1.395005 0.000000 19 C 2.766458 2.370251 1.372861 0.000000 20 C 2.396520 2.732306 2.382478 1.360228 0.000000 21 C 3.540169 4.676332 4.974458 4.246734 2.979640 22 C 4.472469 5.646700 6.064572 5.451372 4.267673 23 C 6.403263 7.595936 8.191559 7.743773 6.631629 24 C 6.511683 7.599825 7.964637 7.351877 6.274545 25 C 7.810332 8.809184 9.052471 8.381410 7.380330 26 C 8.930956 9.965707 10.301825 9.698605 8.690041 27 C 10.150459 11.122254 11.366700 10.721575 9.768450 28 C 10.383698 11.254304 11.327970 10.592764 9.719217 29 C 9.443184 10.249860 10.209429 9.405211 8.572123 30 C 8.122249 8.986580 9.015231 8.227509 7.326566 31 C 11.740539 12.562958 12.574707 11.821460 10.999732 32 H 4.681340 4.777204 4.971357 4.923626 4.757691 33 H 4.033247 5.127078 6.056976 5.986680 5.063036 34 H 1.079101 2.123215 3.389754 3.843801 3.391026 35 H 3.388374 2.139210 1.084526 2.167361 3.379733 36 H 3.944279 4.863316 4.851972 3.891943 2.678762 37 H 7.254597 8.451187 9.125292 8.749255 7.655081 38 H 8.975639 10.078588 10.552787 10.035133 8.985242 39 H 11.031232 12.026925 12.331255 11.727407 10.763811 40 H 9.856119 10.565009 10.384169 9.518819 8.775186 41 H 7.454302 8.250867 8.166800 7.307615 6.443733 42 H 4.061341 5.011810 5.103535 4.177757 2.932277 43 H 4.392455 5.618056 6.104444 5.448476 4.159938 21 22 23 24 25 21 C 0.000000 22 C 1.382826 0.000000 23 C 3.793036 2.425034 0.000000 24 C 3.527406 2.222022 1.393115 0.000000 25 C 4.798575 3.597958 2.544308 1.468284 0.000000 26 C 6.015043 4.722031 3.012384 2.501616 1.397126 27 C 7.207963 5.974591 4.393093 3.767489 2.414540 28 C 7.398565 6.315926 5.202678 4.255386 2.787317 29 C 6.453387 5.531617 4.953050 3.747518 2.414461 30 C 5.091458 4.150598 3.779917 2.472142 1.397675 31 C 8.775957 7.728012 6.605693 5.683514 4.215462 32 H 6.484189 7.728417 9.833365 9.944573 11.271560 33 H 4.653200 5.332326 6.744782 7.321329 8.770754 34 H 3.867002 4.577238 6.213277 6.551002 7.915336 35 H 5.998902 7.045066 9.116382 8.855976 9.879989 36 H 1.080505 2.085884 4.455176 3.865677 4.915636 37 H 4.835817 3.483720 1.076972 2.223989 2.929048 38 H 6.196763 4.835502 2.706500 2.735155 2.157721 39 H 8.141764 6.862365 5.047390 4.641311 3.394984 40 H 6.931032 6.170199 5.894854 4.613006 3.395210 41 H 4.456864 3.756221 4.048090 2.657634 2.139978 42 H 2.695353 3.896866 6.108456 5.917597 7.108347 43 H 2.832609 3.576390 5.317516 5.502864 6.823023 26 27 28 29 30 26 C 0.000000 27 C 1.382035 0.000000 28 C 2.404001 1.397495 0.000000 29 C 2.783004 2.421319 1.397700 0.000000 30 C 2.410499 2.783389 2.404165 1.381727 0.000000 31 C 3.708796 2.445702 1.428146 2.448107 3.710288 32 H 12.435386 13.669025 13.850524 12.821032 11.501500 33 H 9.645820 10.994525 11.532429 10.818033 9.445482 34 H 8.921853 10.197347 10.571057 9.743345 8.401911 35 H 11.125185 12.142494 12.049018 10.913915 9.776197 36 H 6.239673 7.306167 7.292232 6.200657 4.906400 37 H 2.878591 4.208542 5.252179 5.286938 4.299238 38 H 1.080668 2.125146 3.377189 3.863581 3.396197 39 H 2.141969 1.080049 2.149792 3.398608 3.863415 40 H 3.863159 3.398522 2.149807 1.080178 2.141855 41 H 3.384334 3.863093 3.387746 2.141900 1.079801 42 H 8.305834 9.452765 9.564170 8.548790 7.265896 43 H 7.825891 9.078135 9.441962 8.634245 7.309193 31 32 33 34 35 31 C 0.000000 32 H 15.201165 0.000000 33 H 12.951896 4.152184 0.000000 34 H 11.955220 4.964264 3.560735 0.000000 35 H 13.251042 5.579652 7.024148 4.254082 0.000000 36 H 8.606783 6.629517 5.416628 4.505779 5.822563 37 H 6.582870 10.696242 7.375483 6.956298 10.033537 38 H 4.568866 12.464634 9.388460 8.837334 11.406314 39 H 2.663615 14.570590 11.724479 11.010596 13.108331 40 H 2.667043 13.135311 11.430813 10.256615 11.029468 41 H 4.586999 10.725035 8.990057 7.847381 8.914835 42 H 10.885339 4.574228 3.829846 4.517613 6.137541 43 H 10.816987 5.148439 2.784120 4.424758 7.181989 36 37 38 39 40 36 H 0.000000 37 H 5.529373 0.000000 38 H 6.592587 2.209890 0.000000 39 H 8.304802 4.652897 2.449317 0.000000 40 H 6.521686 6.307825 4.943704 4.288407 0.000000 41 H 4.095530 4.776708 4.284276 4.943136 2.476075 42 H 2.678929 7.081449 8.471543 10.381603 8.886884 43 H 3.385866 6.143161 7.773489 9.895105 9.165696 41 42 43 41 H 0.000000 42 H 6.528433 0.000000 43 H 6.793436 1.780319 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3366369 0.0584631 0.0557308 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.4827343140 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.4474883349 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-47478.chk" B after Tr= -0.000005 0.000004 -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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 182. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3330 235. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 182. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2009 749. Error on total polarization charges = 0.00602 SCF Done: E(RPW6B95D3) = -1756.79213802 A.U. after 5 cycles NFock= 5 Conv=0.27D-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 -0.000000561 -0.000000097 -0.000000149 2 9 -0.000001011 0.000001101 0.000000344 3 9 0.000000322 -0.000000230 -0.000000081 4 8 -0.000000799 -0.000000156 -0.000000230 5 1 -0.000000887 0.000000257 -0.000000053 6 7 -0.000001320 -0.000000451 -0.000000510 7 7 -0.000000538 -0.000000537 -0.000000401 8 7 -0.000000671 -0.000000612 -0.000000429 9 7 0.000000329 -0.000000088 0.000000211 10 7 0.000002024 0.000000144 0.000000552 11 6 -0.000000914 -0.000000496 -0.000000521 12 6 -0.000001207 -0.000000527 -0.000000540 13 6 -0.000000335 -0.000000620 -0.000000420 14 6 -0.000000485 -0.000000118 -0.000000230 15 6 -0.000000299 0.000000325 0.000000048 16 6 -0.000000678 0.000000489 0.000000138 17 6 -0.000000663 0.000000769 0.000000274 18 6 -0.000000195 0.000000892 0.000000366 19 6 0.000000319 0.000000385 0.000000476 20 6 0.000000168 0.000000365 0.000000173 21 6 0.000000013 -0.000000095 -0.000000014 22 6 -0.000000084 -0.000000118 -0.000000125 23 6 -0.000000285 0.000000014 -0.000000045 24 6 0.000000215 -0.000000016 0.000000056 25 6 0.000000619 -0.000000006 0.000000095 26 6 0.000000525 0.000000011 0.000000049 27 6 0.000000886 -0.000000043 0.000000184 28 6 0.000001349 0.000000076 0.000000330 29 6 0.000001464 0.000000105 0.000000284 30 6 0.000001088 -0.000000010 0.000000246 31 6 0.000001708 0.000000117 0.000000438 32 1 -0.000000900 -0.000000446 -0.000000429 33 1 -0.000001388 -0.000000535 -0.000000586 34 1 -0.000001037 0.000000526 0.000000032 35 1 -0.000000157 0.000001116 0.000000509 36 1 0.000000371 -0.000000123 0.000000010 37 1 -0.000000394 -0.000000002 -0.000000113 38 1 0.000000165 -0.000000028 0.000000019 39 1 0.000000806 0.000000013 0.000000197 40 1 0.000001812 0.000000121 0.000000455 41 1 0.000001160 0.000000048 0.000000286 42 1 -0.000000035 -0.000000687 -0.000000369 43 1 -0.000000499 -0.000000832 -0.000000526 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002024 RMS 0.000000595 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000185 RMS 0.000000040 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= 1.05D-11 DEPred=-4.28D-12 R=-2.44D+00 Trust test=-2.44D+00 RLast= 5.35D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 0 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 0 0 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00118 0.00374 0.00562 0.00670 0.01092 Eigenvalues --- 0.01192 0.01448 0.01524 0.01620 0.01842 Eigenvalues --- 0.01854 0.01887 0.01987 0.02093 0.02122 Eigenvalues --- 0.02124 0.02156 0.02182 0.02189 0.02216 Eigenvalues --- 0.02229 0.02235 0.02254 0.02260 0.02309 Eigenvalues --- 0.02316 0.02379 0.02430 0.02508 0.02523 Eigenvalues --- 0.02589 0.03442 0.04340 0.05220 0.05444 Eigenvalues --- 0.05612 0.06220 0.06337 0.07063 0.07480 Eigenvalues --- 0.08066 0.08121 0.09301 0.12795 0.13340 Eigenvalues --- 0.15384 0.15740 0.15838 0.15917 0.15987 Eigenvalues --- 0.16002 0.16007 0.16011 0.16043 0.16127 Eigenvalues --- 0.16250 0.16658 0.19948 0.21680 0.22053 Eigenvalues --- 0.22840 0.23067 0.23343 0.23425 0.23656 Eigenvalues --- 0.23944 0.24360 0.24790 0.24909 0.24939 Eigenvalues --- 0.25208 0.25849 0.25875 0.26305 0.26692 Eigenvalues --- 0.27597 0.31336 0.33003 0.34352 0.34673 Eigenvalues --- 0.34937 0.35396 0.35500 0.35800 0.35862 Eigenvalues --- 0.35884 0.35951 0.35999 0.36098 0.36286 Eigenvalues --- 0.36454 0.36566 0.37041 0.38380 0.39857 Eigenvalues --- 0.40607 0.41202 0.41747 0.42306 0.43012 Eigenvalues --- 0.43751 0.44637 0.45067 0.46122 0.46270 Eigenvalues --- 0.46810 0.47257 0.47452 0.47828 0.49460 Eigenvalues --- 0.49959 0.51695 0.52344 0.52817 0.53536 Eigenvalues --- 0.53623 0.54434 0.54755 0.56347 0.57064 Eigenvalues --- 0.60987 0.67491 1.28703 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 144 143 142 141 140 139 138 137 136 135 RFO step: Lambda=-2.38171339D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.17850228D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002479 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34424 0.00000 0.00000 0.00000 0.00000 3.34424 R2 3.19374 0.00000 0.00000 0.00000 0.00000 3.19374 R3 2.53761 0.00000 0.00000 0.00000 0.00000 2.53761 R4 2.57882 -0.00000 0.00000 -0.00000 -0.00000 2.57882 R5 1.82276 -0.00000 0.00000 0.00000 0.00000 1.82276 R6 2.66387 0.00000 0.00000 0.00000 0.00000 2.66387 R7 2.56532 -0.00000 0.00000 -0.00000 -0.00000 2.56532 R8 2.48643 0.00000 0.00000 -0.00000 -0.00000 2.48643 R9 2.55376 0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48837 0.00000 0.00000 0.00000 0.00000 2.48837 R11 2.54294 -0.00000 0.00000 0.00000 0.00000 2.54294 R12 2.71707 0.00000 0.00000 -0.00000 -0.00000 2.71707 R13 2.52435 0.00000 0.00000 0.00000 0.00000 2.52435 R14 2.53347 -0.00000 0.00000 -0.00000 -0.00000 2.53347 R15 2.18966 0.00000 0.00000 0.00000 0.00000 2.18966 R16 2.03527 -0.00000 0.00000 -0.00000 -0.00000 2.03527 R17 2.03345 -0.00000 0.00000 -0.00000 -0.00000 2.03345 R18 2.91675 0.00000 0.00000 0.00000 0.00000 2.91675 R19 2.04768 0.00000 0.00000 0.00000 0.00000 2.04768 R20 2.05702 0.00000 0.00000 0.00000 0.00000 2.05702 R21 2.95420 0.00000 0.00000 -0.00000 -0.00000 2.95420 R22 2.77511 0.00000 0.00000 0.00000 0.00000 2.77511 R23 2.63483 0.00000 0.00000 -0.00000 -0.00000 2.63483 R24 2.62753 -0.00000 0.00000 -0.00000 -0.00000 2.62753 R25 2.61390 0.00000 0.00000 0.00000 0.00000 2.61390 R26 2.03921 0.00000 0.00000 -0.00000 -0.00000 2.03921 R27 2.63618 0.00000 0.00000 -0.00000 -0.00000 2.63618 R28 2.59433 0.00000 0.00000 0.00000 0.00000 2.59433 R29 2.04946 0.00000 0.00000 0.00000 0.00000 2.04946 R30 2.57046 -0.00000 0.00000 -0.00000 -0.00000 2.57046 R31 2.61316 0.00000 0.00000 -0.00000 -0.00000 2.61316 R32 2.04186 0.00000 0.00000 -0.00000 -0.00000 2.04186 R33 2.63261 -0.00000 0.00000 0.00000 0.00000 2.63261 R34 2.03518 -0.00000 0.00000 -0.00000 -0.00000 2.03518 R35 2.77465 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1.95894 0.00000 0.00000 0.00000 0.00000 1.95894 A9 2.01197 -0.00000 0.00000 -0.00000 -0.00000 2.01197 A10 2.15007 0.00000 0.00000 0.00000 0.00000 2.15007 A11 2.12112 0.00000 0.00000 0.00000 0.00000 2.12112 A12 1.92524 0.00000 0.00000 -0.00000 -0.00000 1.92524 A13 2.21875 -0.00000 0.00000 -0.00000 -0.00000 2.21875 A14 2.13919 -0.00000 0.00000 0.00000 0.00000 2.13919 A15 1.93450 0.00000 0.00000 0.00000 0.00000 1.93450 A16 1.87756 -0.00000 0.00000 -0.00000 -0.00000 1.87756 A17 1.91910 -0.00000 0.00000 0.00000 0.00000 1.91910 A18 1.92570 -0.00000 0.00000 -0.00000 -0.00000 1.92570 A19 1.88581 -0.00000 0.00000 -0.00000 -0.00000 1.88581 A20 1.92151 0.00000 0.00000 0.00000 0.00000 1.92151 A21 1.83263 -0.00000 0.00000 -0.00000 -0.00000 1.83263 A22 1.94308 0.00000 0.00000 0.00000 0.00000 1.94308 A23 1.95931 0.00000 0.00000 -0.00000 -0.00000 1.95931 A24 1.91533 -0.00000 0.00000 -0.00000 -0.00000 1.91532 A25 1.97052 -0.00000 0.00000 -0.00000 -0.00000 1.97051 A26 1.84494 0.00000 0.00000 0.00001 0.00001 1.84495 A27 2.09276 0.00000 0.00000 -0.00000 -0.00000 2.09276 A28 2.11351 -0.00000 0.00000 0.00000 0.00000 2.11351 A29 2.07288 0.00000 0.00000 0.00000 0.00000 2.07288 A30 2.07531 0.00000 0.00000 0.00000 0.00000 2.07531 A31 2.13493 0.00000 0.00000 -0.00000 -0.00000 2.13493 A32 2.07045 -0.00000 0.00000 0.00000 0.00000 2.07045 A33 2.06678 0.00000 0.00000 0.00000 0.00000 2.06678 A34 2.08972 0.00000 0.00000 0.00000 0.00000 2.08972 A35 2.12474 -0.00000 0.00000 -0.00000 -0.00000 2.12474 A36 2.05626 -0.00000 0.00000 -0.00000 -0.00000 2.05626 A37 2.07205 0.00000 0.00000 0.00000 0.00000 2.07205 A38 2.15264 0.00000 0.00000 0.00000 0.00000 2.15264 A39 2.11737 0.00000 0.00000 0.00000 0.00000 2.11738 A40 2.05698 0.00000 0.00000 0.00000 0.00000 2.05698 A41 2.11133 0.00000 0.00000 -0.00000 -0.00000 2.11133 A42 2.11337 -0.00000 0.00000 -0.00000 -0.00000 2.11337 A43 2.22921 0.00000 0.00000 -0.00000 -0.00000 2.22921 A44 2.04357 -0.00000 0.00000 0.00000 0.00000 2.04357 A45 2.01020 -0.00000 0.00000 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2.09527 -0.00000 0.00000 -0.00000 -0.00000 2.09527 A65 2.09238 0.00000 0.00000 0.00000 0.00000 2.09238 A66 2.09554 0.00000 0.00000 0.00000 0.00000 2.09554 A67 2.09022 -0.00000 0.00000 0.00000 0.00000 2.09022 A68 2.09117 -0.00000 0.00000 -0.00000 -0.00000 2.09117 A69 2.10179 0.00000 0.00000 0.00000 0.00000 2.10179 A70 2.10512 0.00000 0.00000 0.00000 0.00000 2.10512 A71 2.07568 -0.00000 0.00000 -0.00000 -0.00000 2.07568 A72 2.10239 -0.00000 0.00000 -0.00000 -0.00000 2.10239 A73 3.14039 -0.00000 0.00000 -0.00000 -0.00000 3.14039 A74 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D1 -0.00331 -0.00000 0.00000 -0.00000 -0.00000 -0.00331 D2 3.08612 -0.00000 0.00000 -0.00000 -0.00000 3.08612 D3 -0.00231 -0.00000 0.00000 0.00000 0.00000 -0.00231 D4 3.13036 0.00000 0.00000 0.00000 0.00000 3.13036 D5 -2.86311 -0.00000 0.00000 -0.00001 -0.00001 -2.86312 D6 -0.79162 -0.00000 0.00000 -0.00001 -0.00001 -0.79163 D7 1.27286 0.00000 0.00000 -0.00000 -0.00000 1.27285 D8 0.00408 0.00000 0.00000 0.00000 0.00000 0.00409 D9 3.13865 -0.00000 0.00000 -0.00000 -0.00000 3.13865 D10 -0.01312 -0.00000 0.00000 -0.00000 -0.00000 -0.01312 D11 3.13016 0.00000 0.00000 0.00000 0.00000 3.13016 D12 -0.01427 -0.00000 0.00000 -0.00000 -0.00000 -0.01427 D13 -3.02741 -0.00000 0.00000 -0.00000 -0.00000 -3.02741 D14 0.00631 0.00000 0.00000 -0.00000 -0.00000 0.00631 D15 -3.12838 0.00000 0.00000 0.00000 0.00000 -3.12838 D16 0.01816 0.00000 0.00000 0.00000 0.00000 0.01816 D17 -3.12503 -0.00000 0.00000 -0.00000 -0.00000 -3.12503 D18 3.01664 0.00000 0.00000 0.00000 0.00000 3.01664 D19 -0.12655 0.00000 0.00000 -0.00000 -0.00000 -0.12655 D20 1.74106 0.00000 0.00000 0.00000 0.00000 1.74106 D21 -0.36561 0.00000 0.00000 0.00000 0.00000 -0.36561 D22 -2.45820 0.00000 0.00000 0.00000 0.00000 -2.45820 D23 -1.24411 -0.00000 0.00000 0.00000 0.00000 -1.24411 D24 2.93240 -0.00000 0.00000 0.00000 0.00000 2.93240 D25 0.83981 -0.00000 0.00000 0.00000 0.00000 0.83981 D26 0.00822 0.00000 0.00000 0.00000 0.00000 0.00822 D27 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1.03634 D45 0.08881 0.00000 0.00000 0.00001 0.00001 0.08882 D46 -3.02963 -0.00000 0.00000 0.00001 0.00001 -3.02962 D47 -1.97872 0.00000 0.00000 0.00002 0.00002 -1.97870 D48 1.18603 0.00000 0.00000 0.00001 0.00001 1.18604 D49 2.21043 0.00000 0.00000 0.00002 0.00002 2.21045 D50 -0.90801 0.00000 0.00000 0.00001 0.00001 -0.90800 D51 -3.07612 0.00000 0.00000 0.00000 0.00000 -3.07612 D52 -0.01163 0.00000 0.00000 0.00000 0.00000 -0.01163 D53 -0.02989 0.00000 0.00000 -0.00000 -0.00000 -0.02989 D54 3.03459 -0.00000 0.00000 -0.00000 -0.00000 3.03459 D55 0.05173 -0.00000 0.00000 -0.00000 -0.00000 0.05172 D56 3.13505 -0.00000 0.00000 -0.00000 -0.00000 3.13505 D57 -2.99332 0.00000 0.00000 -0.00000 -0.00000 -2.99332 D58 0.09000 -0.00000 0.00000 -0.00000 -0.00000 0.09000 D59 3.13999 -0.00000 0.00000 0.00000 0.00000 3.13999 D60 -0.06866 -0.00000 0.00000 0.00000 0.00000 -0.06866 D61 0.07263 0.00000 0.00000 -0.00000 -0.00000 0.07263 D62 -3.13603 0.00000 0.00000 0.00000 0.00000 -3.13602 D63 -3.10264 0.00000 0.00000 -0.00000 -0.00000 -3.10264 D64 0.10829 0.00000 0.00000 -0.00000 -0.00000 0.10828 D65 0.10687 -0.00000 0.00000 -0.00000 -0.00000 0.10687 D66 -2.96538 -0.00000 0.00000 -0.00001 -0.00001 -2.96539 D67 -0.04617 0.00000 0.00000 0.00000 0.00000 -0.04617 D68 3.02264 0.00000 0.00000 0.00000 0.00000 3.02264 D69 3.03001 -0.00000 0.00000 -0.00000 -0.00000 3.03001 D70 -0.05150 -0.00000 0.00000 0.00000 0.00000 -0.05150 D71 0.09394 -0.00000 0.00000 -0.00001 -0.00001 0.09394 D72 -3.10422 -0.00000 0.00000 -0.00001 -0.00001 -3.10423 D73 -3.07043 0.00000 0.00000 0.00000 0.00000 -3.07043 D74 0.01459 -0.00000 0.00000 -0.00000 -0.00000 0.01459 D75 0.00762 0.00000 0.00000 0.00000 0.00000 0.00762 D76 3.13737 0.00000 0.00000 0.00000 0.00000 3.13738 D77 -3.12421 -0.00000 0.00000 -0.00000 -0.00000 -3.12421 D78 0.00554 0.00000 0.00000 0.00000 0.00000 0.00554 D79 -3.06108 0.00000 0.00000 -0.00000 -0.00000 -3.06108 D80 0.08036 0.00000 0.00000 -0.00000 -0.00000 0.08036 D81 0.09295 -0.00000 0.00000 -0.00000 -0.00000 0.09294 D82 -3.04880 -0.00000 0.00000 -0.00001 -0.00001 -3.04880 D83 -3.13844 -0.00000 0.00000 -0.00000 -0.00000 -3.13844 D84 0.01037 -0.00000 0.00000 -0.00000 -0.00000 0.01037 D85 0.00330 -0.00000 0.00000 -0.00000 -0.00000 0.00330 D86 -3.13107 0.00000 0.00000 0.00000 0.00000 -3.13107 D87 3.13867 0.00000 0.00000 0.00000 0.00000 3.13867 D88 -0.00176 0.00000 0.00000 0.00000 0.00000 -0.00176 D89 -0.00307 0.00000 0.00000 0.00000 0.00000 -0.00307 D90 3.13969 -0.00000 0.00000 -0.00000 -0.00000 3.13969 D91 -0.00119 0.00000 0.00000 -0.00000 -0.00000 -0.00119 D92 -3.14033 0.00000 0.00000 0.00000 0.00000 -3.14033 D93 3.13331 -0.00000 0.00000 -0.00000 -0.00000 3.13331 D94 -0.00583 -0.00000 0.00000 -0.00000 -0.00000 -0.00583 D95 -0.00119 0.00000 0.00000 0.00000 0.00000 -0.00119 D96 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 D97 3.13796 -0.00000 0.00000 -0.00000 -0.00000 3.13796 D98 -0.00250 0.00000 0.00000 0.00000 0.00000 -0.00250 D99 0.00142 -0.00000 0.00000 -0.00000 -0.00000 0.00142 D100 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D101 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D102 -0.00054 -0.00000 0.00000 -0.00000 -0.00000 -0.00054 D103 0.00073 -0.00000 0.00000 -0.00000 -0.00000 0.00073 D104 3.14114 0.00000 0.00000 0.00000 0.00000 3.14114 D105 -3.14003 -0.00000 0.00000 -0.00000 -0.00000 -3.14003 D106 0.00038 0.00000 0.00000 0.00000 0.00000 0.00038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000110 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-5.716780D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230420 5.330084 7.763597 2 9 0 -0.203571 7.355425 1.467802 3 9 0 3.054921 10.102382 4.835541 4 8 0 2.795740 5.892483 5.092401 5 1 0 1.848580 5.713661 5.056487 6 7 0 4.825382 6.250012 1.486289 7 7 0 4.794779 8.246447 2.543006 8 7 0 4.713261 7.233245 3.433535 9 7 0 1.924300 7.702738 8.770838 10 7 0 -0.168162 9.200034 15.905347 11 6 0 4.864261 7.603939 1.395713 12 6 0 4.719672 6.055155 2.783243 13 6 0 4.478080 7.503272 4.826043 14 6 0 2.992685 7.285282 5.184377 15 6 0 2.086290 8.055940 4.170261 16 6 0 1.291249 7.347092 3.270542 17 6 0 0.557318 8.048030 2.330691 18 6 0 0.529602 9.442640 2.312409 19 6 0 1.357712 10.111253 3.179552 20 6 0 2.140992 9.441473 4.067293 21 6 0 2.641602 7.810412 6.510101 22 6 0 2.259310 7.094469 7.629692 23 6 0 1.765549 5.490817 9.380489 24 6 0 1.654977 6.829082 9.751421 25 6 0 1.266452 7.316553 11.080810 26 6 0 1.070452 6.442315 12.152842 27 6 0 0.701232 6.922704 13.394987 28 6 0 0.523258 8.296110 13.582263 29 6 0 0.719727 9.179047 12.516717 30 6 0 1.088518 8.688658 11.278701 31 6 0 0.141675 8.795877 14.864538 32 1 0 4.952247 8.129954 0.460013 33 1 0 4.647787 5.110997 3.294414 34 1 0 1.281015 6.268620 3.235128 35 1 0 -0.185317 9.941258 1.667065 36 1 0 2.660951 8.883478 6.635185 37 1 0 1.585634 4.618594 9.986067 38 1 0 1.211392 5.378263 12.027257 39 1 0 0.551796 6.243773 14.221563 40 1 0 0.581652 10.239933 12.665848 41 1 0 1.242869 9.360577 10.447634 42 1 0 4.763416 8.531825 5.012638 43 1 0 5.075293 6.832100 5.440662 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.047223 0.000000 3 F 5.659342 5.431870 0.000000 4 O 2.787682 4.926842 4.225684 0.000000 5 H 2.760684 4.448075 4.556857 0.964561 0.000000 6 N 6.854539 5.149043 5.403034 4.153471 4.679246 7 N 6.506587 5.189748 3.424517 4.004587 4.627383 8 N 5.341906 5.296628 3.598287 2.868164 3.626225 9 N 2.595714 7.614643 4.745857 4.191340 4.214091 10 N 9.328333 14.554950 11.564736 11.689501 11.572373 11 C 7.256548 5.074433 4.620428 4.568738 5.105757 12 C 5.614805 5.259221 4.833568 3.010015 3.677965 13 C 4.289983 5.763462 2.963249 2.344325 3.189057 14 C 3.325090 4.902439 2.839298 1.409658 1.948159 15 C 4.512553 3.610743 2.359825 2.456462 2.515585 16 C 5.013772 2.341886 3.626484 2.774625 2.483609 17 C 6.301030 1.342844 4.090558 4.157398 3.814001 18 C 7.037141 2.367988 3.630247 5.046519 4.814037 19 C 6.680919 3.600317 2.371265 4.850251 4.806522 20 C 5.529392 4.075037 1.364651 3.751648 3.867892 21 C 2.809333 5.807478 2.868468 2.389997 2.671749 22 C 1.769695 6.640992 4.181844 2.858387 2.949019 23 C 1.690052 8.364497 6.601936 4.428355 4.330536 24 C 2.555302 8.505855 6.069614 4.887231 4.829497 25 C 3.984870 9.724834 7.068441 6.342535 6.261038 26 C 4.674190 10.799398 8.418854 7.288949 7.175979 27 C 6.048752 11.969280 9.429439 8.624457 8.503456 28 C 6.750450 12.172647 9.283161 9.111496 9.006351 29 C 6.299909 11.236396 8.081221 8.380441 8.302905 30 C 4.993988 9.985026 6.883289 7.000251 6.938605 31 C 8.173000 13.478377 10.524958 10.534155 10.421681 32 H 8.281906 5.310178 5.160966 5.578155 6.049694 33 H 5.085790 5.648862 5.461339 2.696953 3.362092 34 H 4.721149 2.551193 4.517277 2.425970 1.986821 35 H 8.016634 2.593563 4.534792 6.083765 5.787702 36 H 3.753036 6.102645 2.208995 3.368145 3.633176 37 H 2.421021 9.124272 7.665420 5.199531 5.056587 38 H 4.384009 10.835746 8.799812 7.132098 7.007862 39 H 6.734830 12.824382 10.452364 9.407460 9.271531 40 H 7.131417 11.590220 8.212776 9.008863 8.943971 41 H 4.942083 9.313979 5.943854 6.566400 6.536921 42 H 4.922905 6.214558 2.327439 3.293059 4.054656 43 H 3.968046 6.627509 3.891378 2.490086 3.436593 6 7 8 9 10 6 N 0.000000 7 N 2.259058 0.000000 8 N 2.184281 1.351394 0.000000 9 N 7.974418 6.879037 6.040326 0.000000 10 N 15.541794 14.286087 13.536716 7.584294 0.000000 11 C 1.357510 1.316787 2.076761 7.940126 15.440282 12 C 1.315764 2.205701 1.345666 6.810281 14.351684 13 C 3.584025 2.421747 1.437812 4.703508 12.133325 14 C 4.255164 3.338895 2.455308 3.765424 11.340037 15 C 4.238833 3.165464 2.849662 4.616958 12.004323 16 C 4.108192 3.689562 3.427783 5.548017 12.853077 17 C 4.707680 4.247414 4.376301 6.592675 13.642754 18 C 5.415632 4.435740 4.862238 6.832551 13.612998 19 C 5.459034 3.961833 4.427996 6.114282 12.849299 20 C 4.904381 3.285440 3.448839 5.019311 12.063582 21 C 5.695826 4.534769 3.753685 2.374247 9.904367 22 C 6.711128 5.799140 4.863010 1.335828 8.877641 23 C 8.500432 7.970000 6.862312 2.299885 7.750569 24 C 8.871257 7.989275 7.030799 1.340654 6.842227 25 C 10.288748 9.284820 8.388579 2.432668 5.374177 26 C 11.309812 10.463004 9.482719 3.708865 4.818763 27 C 12.620548 11.673684 10.743526 4.846349 3.499141 28 C 13.000284 11.836956 11.030979 5.046268 2.586864 29 C 12.128726 10.814374 10.111313 4.202629 3.503085 30 C 10.761156 9.499699 8.763768 2.821338 4.821474 31 C 14.401253 13.182314 12.410039 6.442506 1.158718 32 H 2.145581 2.092183 3.114969 8.855551 16.307116 33 H 2.144345 3.227579 2.127810 6.642719 14.104936 34 H 3.952382 4.091133 3.570739 5.754528 13.085402 35 H 6.226161 5.333011 5.869397 7.741127 14.257573 36 H 6.175033 4.658858 4.145577 2.549081 9.697422 37 H 9.241414 8.880264 7.717133 3.332180 7.687866 38 H 11.177338 10.536515 9.463409 4.063950 5.616822 39 H 13.433198 12.585798 11.605103 5.807130 3.477492 40 H 12.606001 11.144341 10.552060 4.838509 3.483959 41 H 10.139809 8.737304 8.109671 2.454470 5.639452 42 H 4.200672 2.486263 2.045090 4.782471 11.975729 43 H 4.004790 3.236583 2.078591 4.666566 11.941967 11 12 13 14 15 11 C 0.000000 12 C 2.084437 0.000000 13 C 3.453467 2.515640 0.000000 14 C 4.237725 3.203302 1.543477 0.000000 15 C 3.952157 3.586316 2.540896 1.563297 0.000000 16 C 4.043188 3.696031 3.549629 2.561536 1.394291 17 C 4.429578 4.636976 4.679308 3.828358 2.392036 18 C 4.796918 5.408644 5.066555 4.355362 2.792460 19 C 4.665253 5.283159 4.387390 3.831263 2.395129 20 C 4.234391 4.445843 3.129584 2.573405 1.390430 21 C 5.580306 4.613976 2.510585 1.468525 2.417335 22 C 6.775531 5.533681 3.598682 2.560042 3.594722 23 C 8.821788 7.250446 5.670166 4.725814 5.816288 24 C 8.984306 7.651589 5.716974 4.780739 5.730668 25 C 10.335760 9.075543 7.033601 6.144004 6.998180 26 C 11.465522 10.062609 8.149819 7.277711 8.207151 27 C 12.719178 11.380229 9.382348 8.532077 9.396711 28 C 12.955131 11.800449 9.640571 8.811602 9.543926 29 C 11.972254 10.977193 8.722379 7.906699 8.531834 30 C 10.635145 9.606947 7.384516 6.537285 7.205956 31 C 14.322458 13.207093 11.011205 10.203709 10.894797 32 H 1.077018 3.123505 4.436190 5.183915 4.688830 33 H 3.141129 1.076057 2.845640 3.322474 4.000133 34 H 4.243368 3.474785 3.778438 2.786214 2.171969 35 H 5.570900 6.356616 6.137604 5.433727 3.870479 36 H 5.826136 5.203384 2.912030 2.183832 2.662876 37 H 9.667258 7.985399 6.581297 5.669855 6.774187 38 H 11.459792 9.910500 8.188065 7.323574 8.346724 39 H 13.599627 12.175465 10.260500 9.418780 10.327986 40 H 12.341197 11.502237 9.172459 8.397348 8.899931 41 H 9.906439 9.041951 6.746737 5.922042 6.466750 42 H 3.735410 3.332568 1.083584 2.172291 2.846589 43 H 4.123334 2.791413 1.088527 2.146697 3.470712 16 17 18 19 20 16 C 0.000000 17 C 1.383218 0.000000 18 C 2.426819 1.395005 0.000000 19 C 2.766457 2.370251 1.372862 0.000000 20 C 2.396520 2.732307 2.382478 1.360228 0.000000 21 C 3.540178 4.676342 4.974468 4.246740 2.979644 22 C 4.472488 5.646722 6.064594 5.451386 4.267682 23 C 6.403293 7.595973 8.191595 7.743796 6.631642 24 C 6.511714 7.599863 7.964676 7.351903 6.274560 25 C 7.810367 8.809229 9.052517 8.381442 7.380347 26 C 8.930993 9.965756 10.301874 9.698638 8.690058 27 C 10.150498 11.122308 11.366753 10.721611 9.768468 28 C 10.383739 11.254358 11.328026 10.592802 9.719237 29 C 9.443222 10.249912 10.209483 9.405248 8.572142 30 C 8.122285 8.986627 9.015280 8.227543 7.326584 31 C 11.740581 12.563016 12.574766 11.821500 10.999753 32 H 4.681330 4.777191 4.971349 4.923628 4.757700 33 H 4.033241 5.127072 6.056972 5.986681 5.063041 34 H 1.079101 2.123216 3.389754 3.843800 3.391025 35 H 3.388375 2.139210 1.084526 2.167361 3.379733 36 H 3.944285 4.863324 4.851980 3.891949 2.678765 37 H 7.254629 8.451228 9.125331 8.749281 7.655095 38 H 8.975674 10.078635 10.552833 10.035163 8.985258 39 H 11.031272 12.026979 12.331310 11.727443 10.763830 40 H 9.856157 10.565061 10.384223 9.518857 8.775205 41 H 7.454335 8.250911 8.166846 7.307648 6.443750 42 H 4.061334 5.011802 5.103529 4.177753 2.932276 43 H 4.392450 5.618052 6.104440 5.448474 4.159938 21 22 23 24 25 21 C 0.000000 22 C 1.382825 0.000000 23 C 3.793035 2.425034 0.000000 24 C 3.527406 2.222022 1.393115 0.000000 25 C 4.798575 3.597958 2.544308 1.468283 0.000000 26 C 6.015043 4.722031 3.012384 2.501616 1.397126 27 C 7.207962 5.974591 4.393093 3.767489 2.414540 28 C 7.398565 6.315926 5.202679 4.255386 2.787317 29 C 6.453387 5.531617 4.953051 3.747518 2.414461 30 C 5.091457 4.150598 3.779917 2.472142 1.397675 31 C 8.775956 7.728012 6.605694 5.683514 4.215462 32 H 6.484192 7.728417 9.833360 9.944572 11.271559 33 H 4.653199 5.332318 6.744765 7.321315 8.770739 34 H 3.867010 4.577256 6.213308 6.551033 7.915371 35 H 5.998914 7.045093 9.116425 8.856022 9.880046 36 H 1.080504 2.085884 4.455175 3.865676 4.915635 37 H 4.835816 3.483720 1.076972 2.223989 2.929048 38 H 6.196763 4.835502 2.706500 2.735155 2.157721 39 H 8.141763 6.862365 5.047390 4.641311 3.394985 40 H 6.931031 6.170198 5.894854 4.613006 3.395210 41 H 4.456864 3.756221 4.048090 2.657633 2.139977 42 H 2.695352 3.896859 6.108441 5.917583 7.108330 43 H 2.832604 3.576374 5.317488 5.502837 6.822993 26 27 28 29 30 26 C 0.000000 27 C 1.382035 0.000000 28 C 2.404001 1.397495 0.000000 29 C 2.783004 2.421319 1.397700 0.000000 30 C 2.410499 2.783389 2.404165 1.381727 0.000000 31 C 3.708796 2.445702 1.428146 2.448107 3.710288 32 H 12.435382 13.669021 13.850523 12.821035 11.501503 33 H 9.645801 10.994505 11.532411 10.818019 9.445469 34 H 8.921890 10.197387 10.571097 9.743383 8.401946 35 H 11.125245 12.142561 12.049088 10.913982 9.776257 36 H 6.239672 7.306166 7.292230 6.200655 4.906398 37 H 2.878591 4.208542 5.252180 5.286938 4.299239 38 H 1.080668 2.125146 3.377189 3.863581 3.396197 39 H 2.141969 1.080049 2.149792 3.398608 3.863415 40 H 3.863159 3.398522 2.149807 1.080178 2.141855 41 H 3.384333 3.863093 3.387746 2.141899 1.079801 42 H 8.305815 9.452745 9.564150 8.548773 7.265880 43 H 7.825858 9.078101 9.441929 8.634215 7.309164 31 32 33 34 35 31 C 0.000000 32 H 15.201165 0.000000 33 H 12.951878 4.152184 0.000000 34 H 11.955262 4.964249 3.560724 0.000000 35 H 13.251118 5.579638 7.024143 4.254083 0.000000 36 H 8.606781 6.629524 5.416630 4.505784 5.822573 37 H 6.582871 10.696236 7.375464 6.956332 10.033585 38 H 4.568866 12.464628 9.388439 8.837370 11.406371 39 H 2.663615 14.570584 11.724458 11.010637 13.108400 40 H 2.667043 13.135316 11.430801 10.256652 11.029537 41 H 4.586999 10.725041 8.990047 7.847413 8.914892 42 H 10.885318 4.574227 3.829846 4.517604 6.137533 43 H 10.816952 5.148439 2.784122 4.424752 7.181985 36 37 38 39 40 36 H 0.000000 37 H 5.529372 0.000000 38 H 6.592586 2.209889 0.000000 39 H 8.304801 4.652898 2.449317 0.000000 40 H 6.521683 6.307825 4.943704 4.288407 0.000000 41 H 4.095528 4.776708 4.284276 4.943136 2.476075 42 H 2.678932 7.081432 8.471524 10.381581 8.886867 43 H 3.385865 6.143130 7.773456 9.895069 9.165667 41 42 43 41 H 0.000000 42 H 6.528420 0.000000 43 H 6.793412 1.780319 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3366380 0.0584630 0.0557306 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.4819815724 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.4467355941 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-47478.chk" B after Tr= -0.000012 0.000006 -0.000005 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 3.11D-15 for 2295. Iteration 1 A*A^-1 deviation from orthogonality is 1.99D-15 for 934 567. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2295. Iteration 1 A^-1*A deviation from orthogonality is 1.77D-15 for 2144 1813. Error on total polarization charges = 0.00602 SCF Done: E(RPW6B95D3) = -1756.79213802 A.U. after 5 cycles NFock= 5 Conv=0.27D-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 -0.000000592 -0.000000089 -0.000000229 2 9 -0.000000958 0.000001156 0.000000422 3 9 0.000000467 -0.000000148 0.000000037 4 8 -0.000000886 -0.000000023 -0.000000213 5 1 -0.000000945 0.000000194 -0.000000082 6 7 -0.000001400 -0.000000462 -0.000000569 7 7 -0.000000517 -0.000000544 -0.000000387 8 7 -0.000000775 -0.000000566 -0.000000467 9 7 0.000000326 0.000000038 -0.000000064 10 7 0.000002019 0.000000125 0.000000467 11 6 -0.000000888 -0.000000503 -0.000000409 12 6 -0.000001106 -0.000000505 -0.000000521 13 6 -0.000000406 -0.000000576 -0.000000405 14 6 -0.000000272 -0.000000195 -0.000000159 15 6 -0.000000356 0.000000204 0.000000042 16 6 -0.000000704 0.000000518 0.000000113 17 6 -0.000000591 0.000000793 0.000000299 18 6 -0.000000118 0.000000928 0.000000484 19 6 0.000000106 0.000000356 0.000000239 20 6 0.000000087 0.000000260 0.000000081 21 6 0.000000015 -0.000000114 -0.000000173 22 6 0.000000020 -0.000000110 0.000000079 23 6 -0.000000214 -0.000000078 -0.000000094 24 6 0.000000264 -0.000000063 0.000000071 25 6 0.000000609 0.000000037 0.000000140 26 6 0.000000517 -0.000000023 0.000000139 27 6 0.000000879 0.000000061 0.000000223 28 6 0.000001353 0.000000059 0.000000304 29 6 0.000001443 0.000000070 0.000000375 30 6 0.000001079 0.000000067 0.000000262 31 6 0.000001727 0.000000096 0.000000443 32 1 -0.000000927 -0.000000454 -0.000000426 33 1 -0.000001404 -0.000000558 -0.000000579 34 1 -0.000001040 0.000000533 0.000000084 35 1 -0.000000134 0.000001085 0.000000584 36 1 0.000000352 -0.000000113 -0.000000000 37 1 -0.000000459 -0.000000068 -0.000000094 38 1 0.000000151 -0.000000069 0.000000006 39 1 0.000000801 0.000000014 0.000000173 40 1 0.000001803 0.000000113 0.000000442 41 1 0.000001150 0.000000060 0.000000267 42 1 -0.000000000 -0.000000678 -0.000000371 43 1 -0.000000477 -0.000000828 -0.000000538 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002019 RMS 0.000000594 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000161 RMS 0.000000030 Search for a local minimum. Step number 145 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 145 DE= -1.00D-11 DEPred=-5.72D-12 R= 1.75D+00 Trust test= 1.75D+00 RLast= 4.47D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 0 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 0 0 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 Eigenvalues --- 0.00118 0.00374 0.00562 0.00670 0.01092 Eigenvalues --- 0.01192 0.01448 0.01524 0.01620 0.01842 Eigenvalues --- 0.01854 0.01887 0.01987 0.02093 0.02122 Eigenvalues --- 0.02124 0.02156 0.02182 0.02189 0.02216 Eigenvalues --- 0.02229 0.02235 0.02254 0.02260 0.02309 Eigenvalues --- 0.02316 0.02379 0.02430 0.02508 0.02523 Eigenvalues --- 0.02589 0.03442 0.04340 0.05220 0.05444 Eigenvalues --- 0.05612 0.06220 0.06337 0.07063 0.07480 Eigenvalues --- 0.08066 0.08121 0.09301 0.12795 0.13340 Eigenvalues --- 0.15384 0.15740 0.15838 0.15917 0.15987 Eigenvalues --- 0.16002 0.16007 0.16011 0.16043 0.16127 Eigenvalues --- 0.16250 0.16658 0.19948 0.21680 0.22053 Eigenvalues --- 0.22840 0.23067 0.23343 0.23425 0.23656 Eigenvalues --- 0.23944 0.24360 0.24790 0.24909 0.24939 Eigenvalues --- 0.25208 0.25849 0.25875 0.26305 0.26692 Eigenvalues --- 0.27597 0.31336 0.33003 0.34352 0.34673 Eigenvalues --- 0.34937 0.35396 0.35500 0.35800 0.35862 Eigenvalues --- 0.35884 0.35951 0.35999 0.36098 0.36286 Eigenvalues --- 0.36454 0.36566 0.37041 0.38380 0.39857 Eigenvalues --- 0.40607 0.41202 0.41747 0.42306 0.43012 Eigenvalues --- 0.43751 0.44637 0.45067 0.46122 0.46270 Eigenvalues --- 0.46810 0.47257 0.47452 0.47828 0.49460 Eigenvalues --- 0.49959 0.51695 0.52344 0.52817 0.53536 Eigenvalues --- 0.53623 0.54434 0.54755 0.56347 0.57064 Eigenvalues --- 0.60987 0.67491 1.28703 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 145 144 143 142 141 140 139 138 137 136 RFO step: Lambda=-1.23643825D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.17850229D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001600 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34424 0.00000 0.00000 -0.00000 -0.00000 3.34424 R2 3.19374 0.00000 0.00000 0.00000 0.00000 3.19374 R3 2.53761 -0.00000 0.00000 -0.00000 -0.00000 2.53761 R4 2.57882 0.00000 0.00000 -0.00000 -0.00000 2.57882 R5 1.82276 0.00000 0.00000 0.00000 0.00000 1.82276 R6 2.66387 -0.00000 0.00000 -0.00000 -0.00000 2.66387 R7 2.56532 -0.00000 0.00000 -0.00000 -0.00000 2.56532 R8 2.48643 0.00000 0.00000 0.00000 0.00000 2.48643 R9 2.55376 -0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48837 -0.00000 0.00000 -0.00000 -0.00000 2.48837 R11 2.54294 -0.00000 0.00000 -0.00000 -0.00000 2.54294 R12 2.71707 -0.00000 0.00000 -0.00000 -0.00000 2.71707 R13 2.52435 -0.00000 0.00000 -0.00000 -0.00000 2.52435 R14 2.53347 0.00000 0.00000 0.00000 0.00000 2.53347 R15 2.18966 -0.00000 0.00000 -0.00000 -0.00000 2.18966 R16 2.03527 -0.00000 0.00000 -0.00000 -0.00000 2.03527 R17 2.03345 0.00000 0.00000 0.00000 0.00000 2.03345 R18 2.91675 -0.00000 0.00000 -0.00000 -0.00000 2.91675 R19 2.04768 0.00000 0.00000 0.00000 0.00000 2.04768 R20 2.05702 0.00000 0.00000 0.00000 0.00000 2.05702 R21 2.95420 -0.00000 0.00000 0.00000 0.00000 2.95420 R22 2.77511 -0.00000 0.00000 -0.00000 -0.00000 2.77511 R23 2.63483 -0.00000 0.00000 0.00000 0.00000 2.63483 R24 2.62753 -0.00000 0.00000 0.00000 0.00000 2.62753 R25 2.61390 -0.00000 0.00000 -0.00000 -0.00000 2.61390 R26 2.03921 -0.00000 0.00000 0.00000 0.00000 2.03921 R27 2.63618 -0.00000 0.00000 0.00000 0.00000 2.63618 R28 2.59433 -0.00000 0.00000 -0.00000 -0.00000 2.59433 R29 2.04946 -0.00000 0.00000 -0.00000 -0.00000 2.04946 R30 2.57046 -0.00000 0.00000 -0.00000 -0.00000 2.57046 R31 2.61316 0.00000 0.00000 0.00000 0.00000 2.61316 R32 2.04186 0.00000 0.00000 0.00000 0.00000 2.04186 R33 2.63261 0.00000 0.00000 -0.00000 -0.00000 2.63261 R34 2.03518 0.00000 0.00000 0.00000 0.00000 2.03518 R35 2.77465 0.00000 0.00000 0.00000 0.00000 2.77465 R36 2.64018 0.00000 0.00000 0.00000 0.00000 2.64018 R37 2.64122 0.00000 0.00000 0.00000 0.00000 2.64122 R38 2.61167 0.00000 0.00000 0.00000 0.00000 2.61167 R39 2.04217 0.00000 0.00000 0.00000 0.00000 2.04217 R40 2.64088 -0.00000 0.00000 -0.00000 -0.00000 2.64088 R41 2.04100 -0.00000 0.00000 -0.00000 -0.00000 2.04100 R42 2.64127 -0.00000 0.00000 -0.00000 -0.00000 2.64127 R43 2.69881 -0.00000 0.00000 -0.00000 -0.00000 2.69881 R44 2.61109 0.00000 0.00000 0.00000 0.00000 2.61109 R45 2.04124 0.00000 0.00000 0.00000 0.00000 2.04124 R46 2.04053 0.00000 0.00000 0.00000 0.00000 2.04053 A1 1.55286 -0.00000 0.00000 -0.00000 -0.00000 1.55286 A2 1.89948 0.00000 0.00000 0.00000 0.00000 1.89948 A3 1.78828 -0.00000 0.00000 -0.00000 -0.00000 1.78828 A4 1.78391 -0.00000 0.00000 -0.00000 -0.00000 1.78391 A5 1.91521 0.00000 0.00000 0.00000 0.00000 1.91521 A6 2.10281 -0.00000 0.00000 0.00000 0.00000 2.10281 A7 2.25650 0.00000 0.00000 -0.00000 -0.00000 2.25650 A8 1.95894 -0.00000 0.00000 -0.00000 -0.00000 1.95894 A9 2.01197 0.00000 0.00000 0.00000 0.00000 2.01197 A10 2.15007 -0.00000 0.00000 -0.00000 -0.00000 2.15007 A11 2.12112 -0.00000 0.00000 -0.00000 -0.00000 2.12112 A12 1.92524 -0.00000 0.00000 0.00000 0.00000 1.92524 A13 2.21875 0.00000 0.00000 0.00000 0.00000 2.21875 A14 2.13919 0.00000 0.00000 -0.00000 -0.00000 2.13919 A15 1.93450 -0.00000 0.00000 -0.00000 -0.00000 1.93450 A16 1.87756 0.00000 0.00000 0.00000 0.00000 1.87756 A17 1.91910 0.00000 0.00000 -0.00000 -0.00000 1.91910 A18 1.92570 0.00000 0.00000 0.00000 0.00000 1.92570 A19 1.88581 0.00000 0.00000 0.00000 0.00000 1.88581 A20 1.92151 -0.00000 0.00000 -0.00000 -0.00000 1.92151 A21 1.83263 0.00000 0.00000 0.00000 0.00000 1.83263 A22 1.94308 -0.00000 0.00000 -0.00000 -0.00000 1.94308 A23 1.95931 -0.00000 0.00000 0.00000 0.00000 1.95931 A24 1.91532 0.00000 0.00000 0.00000 0.00000 1.91532 A25 1.97051 0.00000 0.00000 0.00000 0.00000 1.97051 A26 1.84495 -0.00000 0.00000 -0.00000 -0.00000 1.84494 A27 2.09276 -0.00000 0.00000 0.00000 0.00000 2.09276 A28 2.11351 0.00000 0.00000 -0.00000 -0.00000 2.11351 A29 2.07288 0.00000 0.00000 0.00000 0.00000 2.07288 A30 2.07531 -0.00000 0.00000 -0.00000 -0.00000 2.07531 A31 2.13493 0.00000 0.00000 0.00000 0.00000 2.13493 A32 2.07045 0.00000 0.00000 -0.00000 -0.00000 2.07045 A33 2.06678 -0.00000 0.00000 0.00000 0.00000 2.06678 A34 2.08972 -0.00000 0.00000 -0.00000 -0.00000 2.08972 A35 2.12474 0.00000 0.00000 -0.00000 -0.00000 2.12474 A36 2.05626 0.00000 0.00000 0.00000 0.00000 2.05626 A37 2.07205 -0.00000 0.00000 -0.00000 -0.00000 2.07205 A38 2.15264 0.00000 0.00000 0.00000 0.00000 2.15264 A39 2.11738 0.00000 0.00000 0.00000 0.00000 2.11738 A40 2.05698 -0.00000 0.00000 -0.00000 -0.00000 2.05698 A41 2.11133 0.00000 0.00000 0.00000 0.00000 2.11133 A42 2.11337 -0.00000 0.00000 -0.00000 -0.00000 2.11337 A43 2.22921 -0.00000 0.00000 0.00000 0.00000 2.22921 A44 2.04357 0.00000 0.00000 -0.00000 -0.00000 2.04357 A45 2.01020 0.00000 0.00000 0.00000 0.00000 2.01020 A46 1.96628 0.00000 0.00000 0.00000 0.00000 1.96628 A47 2.19193 -0.00000 0.00000 -0.00000 -0.00000 2.19193 A48 2.12377 0.00000 0.00000 0.00000 0.00000 2.12377 A49 1.94758 -0.00000 0.00000 -0.00000 -0.00000 1.94758 A50 2.10236 -0.00000 0.00000 0.00000 0.00000 2.10236 A51 2.23321 0.00000 0.00000 -0.00000 -0.00000 2.23321 A52 1.99908 -0.00000 0.00000 0.00000 0.00000 1.99908 A53 2.09328 -0.00000 0.00000 -0.00000 -0.00000 2.09328 A54 2.19076 0.00000 0.00000 -0.00000 -0.00000 2.19076 A55 2.12246 0.00000 0.00000 -0.00000 -0.00000 2.12246 A56 2.08037 -0.00000 0.00000 0.00000 0.00000 2.08037 A57 2.08036 -0.00000 0.00000 0.00000 0.00000 2.08036 A58 2.10554 -0.00000 0.00000 -0.00000 -0.00000 2.10554 A59 2.10442 0.00000 0.00000 -0.00000 -0.00000 2.10442 A60 2.07321 0.00000 0.00000 0.00000 0.00000 2.07321 A61 2.08986 0.00000 0.00000 -0.00000 -0.00000 2.08986 A62 2.10170 -0.00000 0.00000 -0.00000 -0.00000 2.10170 A63 2.09162 0.00000 0.00000 0.00000 0.00000 2.09162 A64 2.09527 0.00000 0.00000 0.00000 0.00000 2.09527 A65 2.09238 -0.00000 0.00000 -0.00000 -0.00000 2.09238 A66 2.09554 -0.00000 0.00000 -0.00000 -0.00000 2.09554 A67 2.09022 0.00000 0.00000 -0.00000 -0.00000 2.09022 A68 2.09117 0.00000 0.00000 0.00000 0.00000 2.09117 A69 2.10179 -0.00000 0.00000 -0.00000 -0.00000 2.10179 A70 2.10512 -0.00000 0.00000 -0.00000 -0.00000 2.10512 A71 2.07568 0.00000 0.00000 0.00000 0.00000 2.07568 A72 2.10239 -0.00000 0.00000 0.00000 0.00000 2.10239 A73 3.14039 0.00000 0.00000 0.00000 0.00000 3.14039 A74 3.14133 -0.00000 0.00000 -0.00000 -0.00000 3.14133 D1 -0.00331 -0.00000 0.00000 -0.00000 -0.00000 -0.00331 D2 3.08612 0.00000 0.00000 0.00000 0.00000 3.08612 D3 -0.00231 0.00000 0.00000 0.00000 0.00000 -0.00231 D4 3.13036 -0.00000 0.00000 -0.00000 -0.00000 3.13036 D5 -2.86312 0.00000 0.00000 0.00000 0.00000 -2.86311 D6 -0.79163 0.00000 0.00000 0.00000 0.00000 -0.79163 D7 1.27285 -0.00000 0.00000 -0.00000 -0.00000 1.27285 D8 0.00409 -0.00000 0.00000 -0.00000 -0.00000 0.00408 D9 3.13865 0.00000 0.00000 0.00000 0.00000 3.13865 D10 -0.01312 0.00000 0.00000 0.00000 0.00000 -0.01312 D11 3.13016 -0.00000 0.00000 -0.00000 -0.00000 3.13016 D12 -0.01427 0.00000 0.00000 0.00000 0.00000 -0.01427 D13 -3.02741 0.00000 0.00000 0.00000 0.00000 -3.02741 D14 0.00631 0.00000 0.00000 0.00000 0.00000 0.00631 D15 -3.12838 -0.00000 0.00000 -0.00000 -0.00000 -3.12838 D16 0.01816 -0.00000 0.00000 -0.00000 -0.00000 0.01816 D17 -3.12503 0.00000 0.00000 0.00000 0.00000 -3.12503 D18 3.01664 -0.00000 0.00000 -0.00000 -0.00000 3.01664 D19 -0.12655 0.00000 0.00000 0.00000 0.00000 -0.12655 D20 1.74106 0.00000 0.00000 0.00000 0.00000 1.74106 D21 -0.36561 0.00000 0.00000 -0.00000 -0.00000 -0.36561 D22 -2.45820 -0.00000 0.00000 -0.00000 -0.00000 -2.45820 D23 -1.24411 0.00000 0.00000 -0.00000 -0.00000 -1.24411 D24 2.93240 0.00000 0.00000 -0.00000 -0.00000 2.93240 D25 0.83981 -0.00000 0.00000 -0.00000 -0.00000 0.83981 D26 0.00822 0.00000 0.00000 0.00000 0.00000 0.00822 D27 -3.08352 -0.00000 0.00000 -0.00000 -0.00000 -3.08352 D28 -0.01022 0.00000 0.00000 -0.00000 -0.00000 -0.01022 D29 -3.14069 0.00000 0.00000 0.00000 0.00000 -3.14069 D30 1.21083 0.00000 0.00000 0.00000 0.00000 1.21083 D31 -0.87924 -0.00000 0.00000 0.00000 0.00000 -0.87924 D32 -2.93236 0.00000 0.00000 0.00000 0.00000 -2.93236 D33 -2.99446 -0.00000 0.00000 0.00000 0.00000 -2.99446 D34 1.19865 -0.00000 0.00000 0.00000 0.00000 1.19865 D35 -0.85447 0.00000 0.00000 0.00000 0.00000 -0.85447 D36 -0.89297 0.00000 0.00000 0.00000 0.00000 -0.89297 D37 -2.98305 0.00000 0.00000 0.00000 0.00000 -2.98304 D38 1.24702 0.00000 0.00000 0.00000 0.00000 1.24702 D39 -0.07082 -0.00000 0.00000 0.00000 0.00000 -0.07081 D40 -3.11477 -0.00000 0.00000 0.00000 0.00000 -3.11477 D41 1.95042 0.00000 0.00000 0.00001 0.00001 1.95042 D42 -1.09354 0.00000 0.00000 0.00000 0.00000 -1.09354 D43 -2.20289 0.00000 0.00000 0.00001 0.00001 -2.20288 D44 1.03634 0.00000 0.00000 0.00000 0.00000 1.03634 D45 0.08882 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0.00000 0.00000 0.00000 -3.10264 D64 0.10828 0.00000 0.00000 0.00000 0.00000 0.10829 D65 0.10687 0.00000 0.00000 0.00000 0.00000 0.10687 D66 -2.96539 0.00000 0.00000 0.00000 0.00000 -2.96538 D67 -0.04617 -0.00000 0.00000 -0.00000 -0.00000 -0.04617 D68 3.02264 -0.00000 0.00000 -0.00000 -0.00000 3.02264 D69 3.03001 0.00000 0.00000 -0.00000 -0.00000 3.03001 D70 -0.05150 -0.00000 0.00000 -0.00000 -0.00000 -0.05150 D71 0.09394 0.00000 0.00000 0.00000 0.00000 0.09394 D72 -3.10423 0.00000 0.00000 0.00001 0.00001 -3.10422 D73 -3.07043 -0.00000 0.00000 -0.00000 -0.00000 -3.07043 D74 0.01459 0.00000 0.00000 0.00000 0.00000 0.01459 D75 0.00762 -0.00000 0.00000 0.00000 0.00000 0.00762 D76 3.13738 -0.00000 0.00000 -0.00000 -0.00000 3.13737 D77 -3.12421 0.00000 0.00000 0.00000 0.00000 -3.12421 D78 0.00554 -0.00000 0.00000 0.00000 0.00000 0.00554 D79 -3.06108 -0.00000 0.00000 0.00001 0.00001 -3.06107 D80 0.08036 0.00000 0.00000 0.00001 0.00001 0.08037 D81 0.09294 0.00000 0.00000 0.00001 0.00001 0.09296 D82 -3.04880 0.00000 0.00000 0.00001 0.00001 -3.04879 D83 -3.13844 0.00000 0.00000 0.00000 0.00000 -3.13844 D84 0.01037 0.00000 0.00000 0.00000 0.00000 0.01037 D85 0.00330 0.00000 0.00000 0.00000 0.00000 0.00330 D86 -3.13107 -0.00000 0.00000 0.00000 0.00000 -3.13107 D87 3.13867 -0.00000 0.00000 -0.00000 -0.00000 3.13867 D88 -0.00176 -0.00000 0.00000 -0.00000 -0.00000 -0.00176 D89 -0.00307 -0.00000 0.00000 -0.00000 -0.00000 -0.00307 D90 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D91 -0.00119 0.00000 0.00000 0.00000 0.00000 -0.00119 D92 -3.14033 -0.00000 0.00000 -0.00000 -0.00000 -3.14033 D93 3.13331 0.00000 0.00000 -0.00000 -0.00000 3.13331 D94 -0.00583 0.00000 0.00000 -0.00000 -0.00000 -0.00583 D95 -0.00119 -0.00000 0.00000 -0.00000 -0.00000 -0.00119 D96 3.14154 -0.00000 0.00000 -0.00000 -0.00000 3.14154 D97 3.13796 0.00000 0.00000 -0.00000 -0.00000 3.13796 D98 -0.00250 -0.00000 0.00000 -0.00000 -0.00000 -0.00250 D99 0.00142 0.00000 0.00000 0.00000 0.00000 0.00142 D100 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14100 D101 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D102 -0.00054 0.00000 0.00000 0.00000 0.00000 -0.00054 D103 0.00073 0.00000 0.00000 0.00000 0.00000 0.00073 D104 3.14114 -0.00000 0.00000 -0.00000 -0.00000 3.14114 D105 -3.14003 0.00000 0.00000 0.00000 0.00000 -3.14003 D106 0.00038 -0.00000 0.00000 0.00000 0.00000 0.00038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000069 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-2.684751D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230427 5.330083 7.763597 2 9 0 -0.203592 7.355431 1.467836 3 9 0 3.054945 10.102378 4.835539 4 8 0 2.795753 5.892480 5.092401 5 1 0 1.848592 5.713660 5.056492 6 7 0 4.825368 6.250013 1.486275 7 7 0 4.794777 8.246446 2.542997 8 7 0 4.713264 7.233242 3.433524 9 7 0 1.924315 7.702738 8.770838 10 7 0 -0.168191 9.200038 15.905334 11 6 0 4.864249 7.603940 1.395702 12 6 0 4.719668 6.055153 2.783230 13 6 0 4.478094 7.503267 4.826034 14 6 0 2.992702 7.285278 5.184378 15 6 0 2.086299 8.055938 4.170270 16 6 0 1.291246 7.347093 3.270560 17 6 0 0.557308 8.048033 2.330716 18 6 0 0.529595 9.442644 2.312435 19 6 0 1.357717 10.111255 3.179569 20 6 0 2.141006 9.441471 4.067301 21 6 0 2.641625 7.810409 6.510103 22 6 0 2.259327 7.094468 7.629694 23 6 0 1.765550 5.490817 9.380487 24 6 0 1.654984 6.829082 9.751419 25 6 0 1.266453 7.316554 11.080807 26 6 0 1.070456 6.442318 12.152841 27 6 0 0.701229 6.922707 13.394983 28 6 0 0.523244 8.296113 13.582254 29 6 0 0.719711 9.179048 12.516707 30 6 0 1.088509 8.688659 11.278693 31 6 0 0.141653 8.795880 14.864527 32 1 0 4.952228 8.129957 0.460002 33 1 0 4.647784 5.110995 3.294400 34 1 0 1.281008 6.268621 3.235146 35 1 0 -0.185331 9.941264 1.667101 36 1 0 2.660979 8.883475 6.635188 37 1 0 1.585626 4.618594 9.986064 38 1 0 1.211405 5.378266 12.027259 39 1 0 0.551795 6.243778 14.221561 40 1 0 0.581627 10.239934 12.665835 41 1 0 1.242857 9.360576 10.447625 42 1 0 4.763433 8.531818 5.012630 43 1 0 5.075310 6.832092 5.440647 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.047205 0.000000 3 F 5.659343 5.431869 0.000000 4 O 2.787682 4.926842 4.225684 0.000000 5 H 2.760679 4.448071 4.556858 0.964561 0.000000 6 N 6.854543 5.149051 5.403025 4.153470 4.679243 7 N 6.506591 5.189757 3.424506 4.004587 4.627382 8 N 5.341913 5.296635 3.598279 2.868164 3.626224 9 N 2.595714 7.614621 4.745859 4.191340 4.214087 10 N 9.328333 14.554903 11.564739 11.689500 11.572364 11 C 7.256552 5.074443 4.620417 4.568738 5.105755 12 C 5.614812 5.259228 4.833560 3.010015 3.677964 13 C 4.289990 5.763466 2.963245 2.344325 3.189057 14 C 3.325090 4.902439 2.839298 1.409658 1.948160 15 C 4.512545 3.610743 2.359825 2.456462 2.515584 16 C 5.013759 2.341886 3.626484 2.774625 2.483605 17 C 6.301015 1.342844 4.090558 4.157397 3.813997 18 C 7.037127 2.367988 3.630247 5.046518 4.814034 19 C 6.680909 3.600317 2.371265 4.850251 4.806521 20 C 5.529387 4.075037 1.364650 3.751648 3.867891 21 C 2.809333 5.807472 2.868470 2.389997 2.671749 22 C 1.769695 6.640976 4.181846 2.858387 2.949017 23 C 1.690052 8.364470 6.601938 4.428355 4.330529 24 C 2.555302 8.505828 6.069616 4.887231 4.829492 25 C 3.984870 9.724801 7.068443 6.342534 6.261032 26 C 4.674191 10.799366 8.418857 7.288949 7.175974 27 C 6.048752 11.969244 9.429442 8.624457 8.503450 28 C 6.750450 12.172605 9.283164 9.111495 9.006344 29 C 6.299908 11.236353 8.081225 8.380441 8.302896 30 C 4.993987 9.984986 6.883292 7.000250 6.938597 31 C 8.173000 13.478332 10.524962 10.534155 10.421673 32 H 8.281908 5.310189 5.160954 5.578155 6.049692 33 H 5.085798 5.648866 5.461333 2.696952 3.362090 34 H 4.721135 2.551192 4.517277 2.425970 1.986815 35 H 8.016617 2.593563 4.534792 6.083764 5.787698 36 H 3.753036 6.102640 2.208997 3.368145 3.633177 37 H 2.421021 9.124242 7.665422 5.199531 5.056580 38 H 4.384009 10.835720 8.799813 7.132098 7.007859 39 H 6.734830 12.824347 10.452366 9.407460 9.271526 40 H 7.131417 11.590173 8.212780 9.008862 8.943962 41 H 4.942082 9.313938 5.943858 6.566399 6.536913 42 H 4.922911 6.214563 2.327435 3.293059 4.054656 43 H 3.968058 6.627513 3.891375 2.490086 3.436593 6 7 8 9 10 6 N 0.000000 7 N 2.259058 0.000000 8 N 2.184281 1.351394 0.000000 9 N 7.974420 6.879038 6.040330 0.000000 10 N 15.541800 14.286092 13.536726 7.584295 0.000000 11 C 1.357510 1.316787 2.076760 7.940126 15.440285 12 C 1.315764 2.205701 1.345665 6.810285 14.351693 13 C 3.584025 2.421747 1.437812 4.703515 12.133338 14 C 4.255162 3.338894 2.455307 3.765424 11.340037 15 C 4.238831 3.165464 2.849661 4.616949 12.004309 16 C 4.108195 3.689568 3.427787 5.548001 12.853049 17 C 4.707684 4.247420 4.376305 6.592656 13.642717 18 C 5.415634 4.435744 4.862241 6.832532 13.612959 19 C 5.459031 3.961832 4.427996 6.114269 12.849273 20 C 4.904376 3.285436 3.448836 5.019304 12.063569 21 C 5.695824 4.534768 3.753685 2.374247 9.904368 22 C 6.711129 5.799141 4.863014 1.335828 8.877640 23 C 8.500438 7.970004 6.862320 2.299885 7.750568 24 C 8.871260 7.989278 7.030805 1.340654 6.842227 25 C 10.288752 9.284824 8.388586 2.432668 5.374177 26 C 11.309817 10.463008 9.482726 3.708864 4.818763 27 C 12.620553 11.673689 10.743534 4.846349 3.499141 28 C 13.000289 11.836961 11.030988 5.046268 2.586864 29 C 12.128730 10.814379 10.111322 4.202630 3.503085 30 C 10.761160 9.499703 8.763776 2.821338 4.821474 31 C 14.401258 13.182319 12.410048 6.442506 1.158718 32 H 2.145581 2.092183 3.114969 8.855550 16.307116 33 H 2.144345 3.227579 2.127810 6.642725 14.104948 34 H 3.952389 4.091141 3.570746 5.754513 13.085375 35 H 6.226165 5.333017 5.869401 7.741103 14.257523 36 H 6.175030 4.658854 4.145575 2.549082 9.697424 37 H 9.241421 8.880270 7.717142 3.332181 7.687865 38 H 11.177344 10.536519 9.463416 4.063949 5.616822 39 H 13.433204 12.585802 11.605111 5.807129 3.477492 40 H 12.606005 11.144346 10.552070 4.838509 3.483958 41 H 10.139812 8.737308 8.109679 2.454471 5.639452 42 H 4.200672 2.486263 2.045090 4.782478 11.975744 43 H 4.004790 3.236583 2.078591 4.666579 11.941991 11 12 13 14 15 11 C 0.000000 12 C 2.084437 0.000000 13 C 3.453467 2.515639 0.000000 14 C 4.237724 3.203301 1.543476 0.000000 15 C 3.952156 3.586315 2.540896 1.563297 0.000000 16 C 4.043193 3.696035 3.549632 2.561537 1.394291 17 C 4.429584 4.636980 4.679311 3.828358 2.392036 18 C 4.796921 5.408646 5.066558 4.355362 2.792459 19 C 4.665251 5.283157 4.387391 3.831263 2.395129 20 C 4.234385 4.445840 3.129584 2.573405 1.390431 21 C 5.580304 4.613976 2.510586 1.468524 2.417331 22 C 6.775532 5.533684 3.598687 2.560042 3.594715 23 C 8.821792 7.250455 5.670175 4.725814 5.816278 24 C 8.984309 7.651596 5.716983 4.780739 5.730658 25 C 10.335763 9.075550 7.033611 6.144004 6.998168 26 C 11.465525 10.062617 8.149828 7.277711 8.207140 27 C 12.719181 11.380238 9.382358 8.532077 9.396700 28 C 12.955134 11.800458 9.640582 8.811602 9.543913 29 C 11.972256 10.977201 8.722392 7.906699 8.531820 30 C 10.635147 9.606954 7.384528 6.537286 7.205942 31 C 14.322461 13.207102 11.011217 10.203709 10.894783 32 H 1.077018 3.123504 4.436190 5.183913 4.688829 33 H 3.141129 1.076057 2.845640 3.322473 4.000131 34 H 4.243377 3.474792 3.778443 2.786214 2.171969 35 H 5.570906 6.356619 6.137607 5.433727 3.870479 36 H 5.826132 5.203382 2.912029 2.183831 2.662873 37 H 9.667264 7.985408 6.581308 5.669855 6.774177 38 H 11.459795 9.910508 8.188072 7.323574 8.346715 39 H 13.599631 12.175474 10.260509 9.418780 10.327976 40 H 12.341200 11.502245 9.172473 8.397348 8.899916 41 H 9.906441 9.041957 6.746750 5.922042 6.466735 42 H 3.735411 3.332568 1.083584 2.172291 2.846591 43 H 4.123334 2.791412 1.088527 2.146697 3.470712 16 17 18 19 20 16 C 0.000000 17 C 1.383217 0.000000 18 C 2.426819 1.395005 0.000000 19 C 2.766458 2.370251 1.372861 0.000000 20 C 2.396520 2.732306 2.382478 1.360228 0.000000 21 C 3.540173 4.676336 4.974462 4.246736 2.979641 22 C 4.472476 5.646709 6.064581 5.451377 4.267677 23 C 6.403275 7.595951 8.191573 7.743782 6.631635 24 C 6.511695 7.599840 7.964653 7.351887 6.274551 25 C 7.810346 8.809202 9.052489 8.381423 7.380337 26 C 8.930973 9.965730 10.301848 9.698620 8.690049 27 C 10.150476 11.122278 11.366724 10.721590 9.768458 28 C 10.383714 11.254325 11.327992 10.592778 9.719225 29 C 9.443195 10.249877 10.209446 9.405222 8.572129 30 C 8.122260 8.986594 9.015246 8.227519 7.326571 31 C 11.740555 12.562980 12.574729 11.821475 10.999740 32 H 4.681335 4.777197 4.971352 4.923625 4.757694 33 H 4.033243 5.127073 6.056973 5.986679 5.063037 34 H 1.079101 2.123215 3.389754 3.843800 3.391026 35 H 3.388375 2.139210 1.084526 2.167361 3.379733 36 H 3.944281 4.863319 4.851975 3.891945 2.678763 37 H 7.254609 8.451204 9.125307 8.749265 7.655086 38 H 8.975658 10.078613 10.552811 10.035149 8.985250 39 H 11.031251 12.026951 12.331282 11.727424 10.763820 40 H 9.856129 10.565022 10.384183 9.518830 8.775191 41 H 7.454309 8.250876 8.166810 7.307623 6.443737 42 H 4.061338 5.011807 5.103533 4.177755 2.932276 43 H 4.392453 5.618054 6.104442 5.448475 4.159938 21 22 23 24 25 21 C 0.000000 22 C 1.382826 0.000000 23 C 3.793036 2.425034 0.000000 24 C 3.527406 2.222022 1.393115 0.000000 25 C 4.798575 3.597958 2.544308 1.468283 0.000000 26 C 6.015042 4.722031 3.012384 2.501616 1.397126 27 C 7.207963 5.974591 4.393093 3.767489 2.414540 28 C 7.398565 6.315926 5.202678 4.255386 2.787317 29 C 6.453388 5.531617 4.953050 3.747518 2.414461 30 C 5.091458 4.150598 3.779916 2.472142 1.397675 31 C 8.775957 7.728012 6.605693 5.683514 4.215462 32 H 6.484190 7.728417 9.833363 9.944573 11.271559 33 H 4.653199 5.332322 6.744775 7.321323 8.770748 34 H 3.867005 4.577245 6.213290 6.551014 7.915350 35 H 5.998907 7.045077 9.116399 8.855994 9.880011 36 H 1.080505 2.085884 4.455176 3.865677 4.915636 37 H 4.835817 3.483720 1.076972 2.223989 2.929048 38 H 6.196762 4.835501 2.706501 2.735155 2.157721 39 H 8.141763 6.862365 5.047390 4.641311 3.394985 40 H 6.931032 6.170199 5.894853 4.613006 3.395210 41 H 4.456865 3.756221 4.048090 2.657633 2.139977 42 H 2.695353 3.896863 6.108450 5.917592 7.108341 43 H 2.832607 3.576384 5.317505 5.502853 6.823012 26 27 28 29 30 26 C 0.000000 27 C 1.382035 0.000000 28 C 2.404001 1.397495 0.000000 29 C 2.783004 2.421319 1.397700 0.000000 30 C 2.410499 2.783389 2.404165 1.381727 0.000000 31 C 3.708796 2.445702 1.428146 2.448107 3.710288 32 H 12.435383 13.669022 13.850524 12.821034 11.501502 33 H 9.645811 10.994516 11.532422 10.818029 9.445479 34 H 8.921871 10.197365 10.571072 9.743357 8.401921 35 H 11.125212 12.142524 12.049044 10.913936 9.776215 36 H 6.239672 7.306166 7.292232 6.200658 4.906400 37 H 2.878592 4.208542 5.252179 5.286937 4.299238 38 H 1.080668 2.125146 3.377189 3.863582 3.396197 39 H 2.141969 1.080049 2.149792 3.398608 3.863415 40 H 3.863159 3.398522 2.149807 1.080178 2.141855 41 H 3.384334 3.863093 3.387746 2.141899 1.079801 42 H 8.305823 9.452755 9.564163 8.548787 7.265894 43 H 7.825875 9.078119 9.441950 8.634238 7.309186 31 32 33 34 35 31 C 0.000000 32 H 15.201165 0.000000 33 H 12.951889 4.152184 0.000000 34 H 11.955236 4.964257 3.560729 0.000000 35 H 13.251070 5.579645 7.024144 4.254082 0.000000 36 H 8.606783 6.629519 5.416628 4.505780 5.822566 37 H 6.582870 10.696239 7.375476 6.956311 10.033556 38 H 4.568866 12.464630 9.388449 8.837354 11.406344 39 H 2.663615 14.570586 11.724469 11.010616 13.108364 40 H 2.667043 13.135315 11.430811 10.256624 11.029486 41 H 4.586999 10.725039 8.990056 7.847387 8.914848 42 H 10.885332 4.574227 3.829846 4.517609 6.137538 43 H 10.816975 5.148439 2.784121 4.424755 7.181987 36 37 38 39 40 36 H 0.000000 37 H 5.529373 0.000000 38 H 6.592586 2.209892 0.000000 39 H 8.304801 4.652898 2.449317 0.000000 40 H 6.521686 6.307824 4.943704 4.288407 0.000000 41 H 4.095531 4.776707 4.284276 4.943136 2.476075 42 H 2.678931 7.081443 8.471530 10.381591 8.886884 43 H 3.385866 6.143149 7.773469 9.895087 9.165692 41 42 43 41 H 0.000000 42 H 6.528435 0.000000 43 H 6.793435 1.780319 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3366374 0.0584631 0.0557307 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.4825084852 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.4472625038 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-47478.chk" B after Tr= -0.000001 0.000001 0.000000 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 2881. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3330 235. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 2881. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2359 1506. Error on total polarization charges = 0.00602 SCF Done: E(RPW6B95D3) = -1756.79213802 A.U. after 4 cycles NFock= 4 Conv=0.76D-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 -0.000000563 -0.000000083 -0.000000103 2 9 -0.000000990 0.000001108 0.000000361 3 9 0.000000483 -0.000000107 0.000000065 4 8 -0.000000817 -0.000000096 -0.000000205 5 1 -0.000000868 0.000000255 -0.000000065 6 7 -0.000001299 -0.000000471 -0.000000522 7 7 -0.000000538 -0.000000504 -0.000000430 8 7 -0.000000655 -0.000000578 -0.000000441 9 7 0.000000359 -0.000000116 0.000000185 10 7 0.000002039 0.000000126 0.000000514 11 6 -0.000000924 -0.000000495 -0.000000477 12 6 -0.000001218 -0.000000584 -0.000000559 13 6 -0.000000375 -0.000000624 -0.000000381 14 6 -0.000000471 -0.000000171 -0.000000211 15 6 -0.000000264 0.000000185 0.000000081 16 6 -0.000000695 0.000000513 0.000000098 17 6 -0.000000650 0.000000895 0.000000308 18 6 -0.000000220 0.000000755 0.000000357 19 6 0.000000173 0.000000577 0.000000303 20 6 0.000000080 0.000000174 0.000000131 21 6 -0.000000007 -0.000000121 0.000000016 22 6 -0.000000099 -0.000000086 -0.000000126 23 6 -0.000000270 0.000000025 -0.000000044 24 6 0.000000203 -0.000000039 -0.000000009 25 6 0.000000620 -0.000000047 0.000000123 26 6 0.000000535 0.000000018 0.000000019 27 6 0.000000893 -0.000000099 0.000000160 28 6 0.000001356 0.000000049 0.000000295 29 6 0.000001466 0.000000149 0.000000264 30 6 0.000001100 -0.000000019 0.000000222 31 6 0.000001671 0.000000169 0.000000559 32 1 -0.000000900 -0.000000443 -0.000000432 33 1 -0.000001388 -0.000000529 -0.000000589 34 1 -0.000001034 0.000000532 0.000000048 35 1 -0.000000118 0.000001100 0.000000537 36 1 0.000000366 -0.000000131 0.000000008 37 1 -0.000000390 0.000000028 -0.000000134 38 1 0.000000154 -0.000000010 0.000000021 39 1 0.000000800 0.000000016 0.000000207 40 1 0.000001813 0.000000131 0.000000465 41 1 0.000001161 0.000000053 0.000000289 42 1 -0.000000030 -0.000000684 -0.000000369 43 1 -0.000000490 -0.000000825 -0.000000538 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002039 RMS 0.000000594 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000166 RMS 0.000000039 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= 2.59D-11 DEPred=-2.68D-12 R=-9.65D+00 Trust test=-9.65D+00 RLast= 3.66D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 0 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 0 0 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 Eigenvalues --- 0.00118 0.00374 0.00562 0.00670 0.01092 Eigenvalues --- 0.01192 0.01448 0.01524 0.01620 0.01842 Eigenvalues --- 0.01854 0.01887 0.01987 0.02093 0.02122 Eigenvalues --- 0.02124 0.02156 0.02182 0.02189 0.02216 Eigenvalues --- 0.02229 0.02235 0.02254 0.02260 0.02309 Eigenvalues --- 0.02316 0.02379 0.02430 0.02508 0.02523 Eigenvalues --- 0.02589 0.03442 0.04340 0.05220 0.05444 Eigenvalues --- 0.05612 0.06220 0.06337 0.07063 0.07480 Eigenvalues --- 0.08066 0.08121 0.09301 0.12795 0.13340 Eigenvalues --- 0.15384 0.15740 0.15838 0.15917 0.15987 Eigenvalues --- 0.16002 0.16007 0.16011 0.16043 0.16127 Eigenvalues --- 0.16250 0.16658 0.19948 0.21680 0.22053 Eigenvalues --- 0.22840 0.23067 0.23343 0.23425 0.23656 Eigenvalues --- 0.23944 0.24360 0.24790 0.24909 0.24939 Eigenvalues --- 0.25208 0.25849 0.25875 0.26305 0.26692 Eigenvalues --- 0.27597 0.31336 0.33003 0.34352 0.34673 Eigenvalues --- 0.34937 0.35396 0.35500 0.35800 0.35862 Eigenvalues --- 0.35884 0.35951 0.35999 0.36098 0.36286 Eigenvalues --- 0.36454 0.36566 0.37041 0.38380 0.39857 Eigenvalues --- 0.40607 0.41202 0.41747 0.42306 0.43012 Eigenvalues --- 0.43751 0.44637 0.45067 0.46122 0.46270 Eigenvalues --- 0.46810 0.47257 0.47452 0.47828 0.49460 Eigenvalues --- 0.49959 0.51695 0.52344 0.52817 0.53536 Eigenvalues --- 0.53623 0.54434 0.54755 0.56347 0.57064 Eigenvalues --- 0.60987 0.67491 1.28703 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 146 145 144 143 142 141 140 139 138 137 RFO step: Lambda=-2.53750878D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.17850229D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002738 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34424 -0.00000 0.00000 0.00000 0.00000 3.34424 R2 3.19374 -0.00000 0.00000 -0.00000 -0.00000 3.19374 R3 2.53761 0.00000 0.00000 0.00000 0.00000 2.53761 R4 2.57882 0.00000 0.00000 0.00000 0.00000 2.57882 R5 1.82276 -0.00000 0.00000 -0.00000 -0.00000 1.82276 R6 2.66387 -0.00000 0.00000 0.00000 0.00000 2.66387 R7 2.56532 0.00000 0.00000 0.00000 0.00000 2.56532 R8 2.48643 -0.00000 0.00000 -0.00000 -0.00000 2.48643 R9 2.55376 0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48837 0.00000 0.00000 0.00000 0.00000 2.48837 R11 2.54294 0.00000 0.00000 0.00000 0.00000 2.54294 R12 2.71707 0.00000 0.00000 0.00000 0.00000 2.71707 R13 2.52435 0.00000 0.00000 0.00000 0.00000 2.52435 R14 2.53347 -0.00000 0.00000 -0.00000 -0.00000 2.53347 R15 2.18966 0.00000 0.00000 0.00000 0.00000 2.18966 R16 2.03527 0.00000 0.00000 0.00000 0.00000 2.03527 R17 2.03345 -0.00000 0.00000 -0.00000 -0.00000 2.03345 R18 2.91675 0.00000 0.00000 0.00000 0.00000 2.91675 R19 2.04768 0.00000 0.00000 0.00000 0.00000 2.04768 R20 2.05702 0.00000 0.00000 -0.00000 -0.00000 2.05702 R21 2.95420 0.00000 0.00000 -0.00000 -0.00000 2.95420 R22 2.77511 0.00000 0.00000 0.00000 0.00000 2.77511 R23 2.63483 0.00000 0.00000 -0.00000 -0.00000 2.63483 R24 2.62753 0.00000 0.00000 -0.00000 -0.00000 2.62753 R25 2.61390 0.00000 0.00000 0.00000 0.00000 2.61390 R26 2.03921 -0.00000 0.00000 -0.00000 -0.00000 2.03921 R27 2.63618 -0.00000 0.00000 -0.00000 -0.00000 2.63618 R28 2.59433 0.00000 0.00000 0.00000 0.00000 2.59433 R29 2.04946 -0.00000 0.00000 -0.00000 -0.00000 2.04946 R30 2.57046 0.00000 0.00000 0.00000 0.00000 2.57046 R31 2.61316 0.00000 0.00000 -0.00000 -0.00000 2.61316 R32 2.04186 0.00000 0.00000 -0.00000 -0.00000 2.04186 R33 2.63261 -0.00000 0.00000 0.00000 0.00000 2.63261 R34 2.03518 -0.00000 0.00000 -0.00000 -0.00000 2.03518 R35 2.77465 -0.00000 0.00000 -0.00000 -0.00000 2.77465 R36 2.64018 -0.00000 0.00000 -0.00000 -0.00000 2.64018 R37 2.64122 -0.00000 0.00000 -0.00000 -0.00000 2.64122 R38 2.61167 0.00000 0.00000 0.00000 0.00000 2.61167 R39 2.04217 -0.00000 0.00000 -0.00000 -0.00000 2.04217 R40 2.64088 0.00000 0.00000 0.00000 0.00000 2.64088 R41 2.04100 0.00000 0.00000 0.00000 0.00000 2.04100 R42 2.64127 0.00000 0.00000 0.00000 0.00000 2.64127 R43 2.69881 0.00000 0.00000 0.00000 0.00000 2.69881 R44 2.61109 0.00000 0.00000 0.00000 0.00000 2.61109 R45 2.04124 0.00000 0.00000 0.00000 0.00000 2.04124 R46 2.04053 -0.00000 0.00000 -0.00000 -0.00000 2.04053 A1 1.55286 -0.00000 0.00000 0.00000 0.00000 1.55286 A2 1.89948 -0.00000 0.00000 -0.00000 -0.00000 1.89948 A3 1.78828 0.00000 0.00000 0.00000 0.00000 1.78828 A4 1.78391 0.00000 0.00000 0.00000 0.00000 1.78391 A5 1.91521 -0.00000 0.00000 -0.00000 -0.00000 1.91521 A6 2.10281 0.00000 0.00000 -0.00000 -0.00000 2.10281 A7 2.25650 -0.00000 0.00000 0.00000 0.00000 2.25650 A8 1.95894 0.00000 0.00000 0.00000 0.00000 1.95894 A9 2.01197 -0.00000 0.00000 -0.00000 -0.00000 2.01197 A10 2.15007 0.00000 0.00000 0.00000 0.00000 2.15007 A11 2.12112 -0.00000 0.00000 0.00000 0.00000 2.12112 A12 1.92524 0.00000 0.00000 -0.00000 -0.00000 1.92524 A13 2.21875 0.00000 0.00000 -0.00000 -0.00000 2.21875 A14 2.13919 -0.00000 0.00000 0.00000 0.00000 2.13919 A15 1.93450 0.00000 0.00000 0.00000 0.00000 1.93450 A16 1.87756 -0.00000 0.00000 -0.00000 -0.00000 1.87756 A17 1.91910 -0.00000 0.00000 0.00000 0.00000 1.91910 A18 1.92570 -0.00000 0.00000 -0.00000 -0.00000 1.92570 A19 1.88581 -0.00000 0.00000 -0.00000 -0.00000 1.88581 A20 1.92151 0.00000 0.00000 0.00000 0.00000 1.92151 A21 1.83263 0.00000 0.00000 -0.00000 -0.00000 1.83263 A22 1.94308 0.00000 0.00000 0.00000 0.00000 1.94308 A23 1.95931 0.00000 0.00000 -0.00000 -0.00000 1.95931 A24 1.91532 -0.00000 0.00000 -0.00000 -0.00000 1.91532 A25 1.97051 -0.00000 0.00000 -0.00000 -0.00000 1.97051 A26 1.84494 0.00000 0.00000 0.00001 0.00001 1.84495 A27 2.09276 0.00000 0.00000 -0.00000 -0.00000 2.09276 A28 2.11351 -0.00000 0.00000 0.00000 0.00000 2.11351 A29 2.07288 -0.00000 0.00000 -0.00000 -0.00000 2.07288 A30 2.07531 0.00000 0.00000 0.00000 0.00000 2.07531 A31 2.13493 -0.00000 0.00000 -0.00000 -0.00000 2.13493 A32 2.07045 -0.00000 0.00000 0.00000 0.00000 2.07045 A33 2.06678 -0.00000 0.00000 -0.00000 -0.00000 2.06678 A34 2.08972 -0.00000 0.00000 -0.00000 -0.00000 2.08972 A35 2.12474 0.00000 0.00000 0.00000 0.00000 2.12474 A36 2.05626 -0.00000 0.00000 -0.00000 -0.00000 2.05626 A37 2.07205 -0.00000 0.00000 0.00000 0.00000 2.07205 A38 2.15264 0.00000 0.00000 0.00000 0.00000 2.15264 A39 2.11738 -0.00000 0.00000 0.00000 0.00000 2.11738 A40 2.05698 0.00000 0.00000 0.00000 0.00000 2.05698 A41 2.11133 -0.00000 0.00000 -0.00000 -0.00000 2.11133 A42 2.11337 0.00000 0.00000 0.00000 0.00000 2.11337 A43 2.22921 0.00000 0.00000 -0.00000 -0.00000 2.22921 A44 2.04357 -0.00000 0.00000 0.00000 0.00000 2.04357 A45 2.01020 -0.00000 0.00000 -0.00000 -0.00000 2.01020 A46 1.96628 -0.00000 0.00000 -0.00000 -0.00000 1.96628 A47 2.19193 0.00000 0.00000 0.00000 0.00000 2.19193 A48 2.12377 0.00000 0.00000 -0.00000 -0.00000 2.12377 A49 1.94758 0.00000 0.00000 0.00000 0.00000 1.94758 A50 2.10236 -0.00000 0.00000 -0.00000 -0.00000 2.10236 A51 2.23321 -0.00000 0.00000 0.00000 0.00000 2.23321 A52 1.99908 0.00000 0.00000 -0.00000 -0.00000 1.99908 A53 2.09328 0.00000 0.00000 -0.00000 -0.00000 2.09328 A54 2.19076 -0.00000 0.00000 0.00000 0.00000 2.19076 A55 2.12246 -0.00000 0.00000 0.00000 0.00000 2.12246 A56 2.08037 0.00000 0.00000 -0.00000 -0.00000 2.08037 A57 2.08036 0.00000 0.00000 -0.00000 -0.00000 2.08036 A58 2.10554 0.00000 0.00000 0.00000 0.00000 2.10554 A59 2.10442 -0.00000 0.00000 0.00000 0.00000 2.10442 A60 2.07321 -0.00000 0.00000 -0.00000 -0.00000 2.07321 A61 2.08986 -0.00000 0.00000 0.00000 0.00000 2.08986 A62 2.10170 0.00000 0.00000 0.00000 0.00000 2.10170 A63 2.09162 -0.00000 0.00000 -0.00000 -0.00000 2.09162 A64 2.09527 -0.00000 0.00000 -0.00000 -0.00000 2.09527 A65 2.09238 0.00000 0.00000 0.00000 0.00000 2.09238 A66 2.09554 0.00000 0.00000 0.00000 0.00000 2.09554 A67 2.09022 -0.00000 0.00000 -0.00000 -0.00000 2.09022 A68 2.09117 -0.00000 0.00000 -0.00000 -0.00000 2.09117 A69 2.10179 0.00000 0.00000 0.00000 0.00000 2.10179 A70 2.10512 0.00000 0.00000 0.00000 0.00000 2.10512 A71 2.07568 0.00000 0.00000 -0.00000 -0.00000 2.07568 A72 2.10239 -0.00000 0.00000 -0.00000 -0.00000 2.10239 A73 3.14039 -0.00000 0.00000 -0.00000 -0.00000 3.14039 A74 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D1 -0.00331 0.00000 0.00000 -0.00000 -0.00000 -0.00331 D2 3.08612 -0.00000 0.00000 -0.00000 -0.00000 3.08611 D3 -0.00231 -0.00000 0.00000 0.00000 0.00000 -0.00231 D4 3.13036 0.00000 0.00000 0.00000 0.00000 3.13036 D5 -2.86311 -0.00000 0.00000 -0.00000 -0.00000 -2.86312 D6 -0.79163 -0.00000 0.00000 -0.00001 -0.00001 -0.79163 D7 1.27285 0.00000 0.00000 0.00000 0.00000 1.27286 D8 0.00408 0.00000 0.00000 0.00000 0.00000 0.00408 D9 3.13865 -0.00000 0.00000 -0.00000 -0.00000 3.13865 D10 -0.01312 -0.00000 0.00000 -0.00000 -0.00000 -0.01312 D11 3.13016 0.00000 0.00000 0.00000 0.00000 3.13016 D12 -0.01427 -0.00000 0.00000 -0.00000 -0.00000 -0.01427 D13 -3.02741 -0.00000 0.00000 -0.00000 -0.00000 -3.02741 D14 0.00631 0.00000 0.00000 0.00000 0.00000 0.00631 D15 -3.12838 0.00000 0.00000 0.00000 0.00000 -3.12838 D16 0.01816 0.00000 0.00000 0.00000 0.00000 0.01816 D17 -3.12503 -0.00000 0.00000 -0.00000 -0.00000 -3.12503 D18 3.01664 0.00000 0.00000 0.00000 0.00000 3.01664 D19 -0.12655 0.00000 0.00000 0.00000 0.00000 -0.12655 D20 1.74106 0.00000 0.00000 0.00000 0.00000 1.74106 D21 -0.36561 -0.00000 0.00000 0.00000 0.00000 -0.36561 D22 -2.45820 0.00000 0.00000 0.00000 0.00000 -2.45820 D23 -1.24411 -0.00000 0.00000 -0.00000 -0.00000 -1.24411 D24 2.93240 -0.00000 0.00000 0.00000 0.00000 2.93240 D25 0.83981 0.00000 0.00000 0.00000 0.00000 0.83981 D26 0.00822 0.00000 0.00000 0.00000 0.00000 0.00822 D27 -3.08352 0.00000 0.00000 0.00000 0.00000 -3.08352 D28 -0.01022 -0.00000 0.00000 -0.00000 -0.00000 -0.01022 D29 -3.14069 -0.00000 0.00000 -0.00000 -0.00000 -3.14070 D30 1.21083 0.00000 0.00000 -0.00000 -0.00000 1.21083 D31 -0.87924 -0.00000 0.00000 -0.00000 -0.00000 -0.87924 D32 -2.93236 -0.00000 0.00000 -0.00001 -0.00001 -2.93236 D33 -2.99446 0.00000 0.00000 -0.00000 -0.00000 -2.99446 D34 1.19865 0.00000 0.00000 -0.00000 -0.00000 1.19865 D35 -0.85447 -0.00000 0.00000 -0.00001 -0.00001 -0.85447 D36 -0.89297 0.00000 0.00000 -0.00000 -0.00000 -0.89297 D37 -2.98304 -0.00000 0.00000 -0.00000 -0.00000 -2.98305 D38 1.24702 -0.00000 0.00000 -0.00001 -0.00001 1.24702 D39 -0.07081 -0.00000 0.00000 -0.00001 -0.00001 -0.07082 D40 -3.11477 0.00000 0.00000 -0.00001 -0.00001 -3.11478 D41 1.95042 -0.00000 0.00000 -0.00001 -0.00001 1.95041 D42 -1.09354 0.00000 0.00000 -0.00001 -0.00001 -1.09354 D43 -2.20288 -0.00000 0.00000 -0.00001 -0.00001 -2.20289 D44 1.03634 -0.00000 0.00000 -0.00001 -0.00001 1.03634 D45 0.08882 0.00000 0.00000 0.00001 0.00001 0.08883 D46 -3.02963 -0.00000 0.00000 0.00001 0.00001 -3.02962 D47 -1.97871 0.00000 0.00000 0.00002 0.00002 -1.97869 D48 1.18603 -0.00000 0.00000 0.00001 0.00001 1.18604 D49 2.21044 0.00000 0.00000 0.00002 0.00002 2.21046 D50 -0.90800 0.00000 0.00000 0.00001 0.00001 -0.90799 D51 -3.07612 0.00000 0.00000 0.00000 0.00000 -3.07611 D52 -0.01163 0.00000 0.00000 0.00000 0.00000 -0.01163 D53 -0.02989 0.00000 0.00000 -0.00000 -0.00000 -0.02989 D54 3.03459 -0.00000 0.00000 0.00000 0.00000 3.03459 D55 0.05172 -0.00000 0.00000 -0.00000 -0.00000 0.05172 D56 3.13505 -0.00000 0.00000 -0.00000 -0.00000 3.13504 D57 -2.99332 -0.00000 0.00000 -0.00000 -0.00000 -2.99332 D58 0.09000 -0.00000 0.00000 -0.00000 -0.00000 0.09000 D59 3.13999 -0.00000 0.00000 -0.00000 -0.00000 3.13999 D60 -0.06866 -0.00000 0.00000 0.00000 0.00000 -0.06866 D61 0.07263 -0.00000 0.00000 -0.00000 -0.00000 0.07263 D62 -3.13603 0.00000 0.00000 0.00000 0.00000 -3.13602 D63 -3.10264 0.00000 0.00000 -0.00000 -0.00000 -3.10264 D64 0.10829 -0.00000 0.00000 -0.00000 -0.00000 0.10828 D65 0.10687 -0.00000 0.00000 -0.00000 -0.00000 0.10687 D66 -2.96538 -0.00000 0.00000 -0.00001 -0.00001 -2.96539 D67 -0.04617 0.00000 0.00000 0.00000 0.00000 -0.04616 D68 3.02264 0.00000 0.00000 0.00000 0.00000 3.02264 D69 3.03001 -0.00000 0.00000 -0.00000 -0.00000 3.03001 D70 -0.05150 0.00000 0.00000 0.00000 0.00000 -0.05150 D71 0.09394 -0.00000 0.00000 -0.00001 -0.00001 0.09393 D72 -3.10422 -0.00000 0.00000 -0.00001 -0.00001 -3.10424 D73 -3.07043 0.00000 0.00000 -0.00000 -0.00000 -3.07043 D74 0.01459 -0.00000 0.00000 -0.00000 -0.00000 0.01459 D75 0.00762 0.00000 0.00000 -0.00000 -0.00000 0.00762 D76 3.13737 0.00000 0.00000 0.00000 0.00000 3.13738 D77 -3.12421 -0.00000 0.00000 -0.00000 -0.00000 -3.12422 D78 0.00554 0.00000 0.00000 0.00000 0.00000 0.00554 D79 -3.06107 0.00000 0.00000 -0.00002 -0.00002 -3.06109 D80 0.08037 -0.00000 0.00000 -0.00002 -0.00002 0.08035 D81 0.09296 -0.00000 0.00000 -0.00002 -0.00002 0.09293 D82 -3.04879 -0.00000 0.00000 -0.00003 -0.00003 -3.04881 D83 -3.13844 -0.00000 0.00000 -0.00000 -0.00000 -3.13844 D84 0.01037 -0.00000 0.00000 -0.00000 -0.00000 0.01037 D85 0.00330 -0.00000 0.00000 -0.00000 -0.00000 0.00330 D86 -3.13107 0.00000 0.00000 -0.00000 -0.00000 -3.13107 D87 3.13867 0.00000 0.00000 0.00000 0.00000 3.13867 D88 -0.00176 0.00000 0.00000 0.00000 0.00000 -0.00176 D89 -0.00307 0.00000 0.00000 0.00000 0.00000 -0.00307 D90 3.13969 -0.00000 0.00000 -0.00000 -0.00000 3.13969 D91 -0.00119 -0.00000 0.00000 0.00000 0.00000 -0.00119 D92 -3.14033 0.00000 0.00000 0.00000 0.00000 -3.14033 D93 3.13331 -0.00000 0.00000 0.00000 0.00000 3.13331 D94 -0.00583 -0.00000 0.00000 0.00000 0.00000 -0.00583 D95 -0.00119 0.00000 0.00000 0.00000 0.00000 -0.00119 D96 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 D97 3.13796 -0.00000 0.00000 0.00000 0.00000 3.13796 D98 -0.00250 0.00000 0.00000 0.00000 0.00000 -0.00250 D99 0.00142 -0.00000 0.00000 -0.00000 -0.00000 0.00142 D100 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D101 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D102 -0.00054 -0.00000 0.00000 -0.00000 -0.00000 -0.00054 D103 0.00073 -0.00000 0.00000 -0.00000 -0.00000 0.00073 D104 3.14114 0.00000 0.00000 0.00000 0.00000 3.14114 D105 -3.14003 -0.00000 0.00000 -0.00000 -0.00000 -3.14003 D106 0.00038 0.00000 0.00000 -0.00000 -0.00000 0.00038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000117 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-7.155923D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230417 5.330086 7.763597 2 9 0 -0.203553 7.355420 1.467777 3 9 0 3.054903 10.102386 4.835543 4 8 0 2.795731 5.892486 5.092400 5 1 0 1.848571 5.713663 5.056485 6 7 0 4.825391 6.250011 1.486298 7 7 0 4.794779 8.246448 2.543012 8 7 0 4.713259 7.233247 3.433542 9 7 0 1.924290 7.702739 8.770838 10 7 0 -0.168143 9.200032 15.905357 11 6 0 4.864268 7.603938 1.395720 12 6 0 4.719675 6.055156 2.783252 13 6 0 4.478070 7.503277 4.826048 14 6 0 2.992674 7.285285 5.184377 15 6 0 2.086283 8.055940 4.170255 16 6 0 1.291252 7.347091 3.270530 17 6 0 0.557326 8.048027 2.330672 18 6 0 0.529606 9.442637 2.312390 19 6 0 1.357708 10.111252 3.179540 20 6 0 2.140983 9.441474 4.067288 21 6 0 2.641587 7.810415 6.510099 22 6 0 2.259300 7.094471 7.629691 23 6 0 1.765550 5.490817 9.380490 24 6 0 1.654973 6.829082 9.751422 25 6 0 1.266452 7.316552 11.080813 26 6 0 1.070448 6.442313 12.152843 27 6 0 0.701233 6.922701 13.394989 28 6 0 0.523268 8.296109 13.582269 29 6 0 0.719740 9.179046 12.516724 30 6 0 1.088526 8.688658 11.278707 31 6 0 0.141690 8.795874 14.864546 32 1 0 4.952258 8.129951 0.460020 33 1 0 4.647788 5.110999 3.294425 34 1 0 1.281022 6.268619 3.235116 35 1 0 -0.185307 9.941253 1.667040 36 1 0 2.660931 8.883481 6.635183 37 1 0 1.585641 4.618593 9.986070 38 1 0 1.211381 5.378260 12.027256 39 1 0 0.551793 6.243770 14.221564 40 1 0 0.581672 10.239933 12.665858 41 1 0 1.242879 9.360577 10.447641 42 1 0 4.763404 8.531830 5.012642 43 1 0 5.075282 6.832107 5.440671 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.047236 0.000000 3 F 5.659340 5.431870 0.000000 4 O 2.787681 4.926842 4.225684 0.000000 5 H 2.760687 4.448078 4.556857 0.964561 0.000000 6 N 6.854534 5.149034 5.403042 4.153470 4.679247 7 N 6.506584 5.189739 3.424526 4.004586 4.627384 8 N 5.341901 5.296621 3.598293 2.868164 3.626226 9 N 2.595714 7.614659 4.745855 4.191340 4.214092 10 N 9.328334 14.554983 11.564732 11.689501 11.572377 11 C 7.256545 5.074423 4.620437 4.568738 5.105758 12 C 5.614799 5.259214 4.833574 3.010015 3.677967 13 C 4.289977 5.763458 2.963252 2.344325 3.189057 14 C 3.325090 4.902438 2.839298 1.409659 1.948159 15 C 4.512557 3.610743 2.359825 2.456462 2.515586 16 C 5.013781 2.341886 3.626484 2.774625 2.483611 17 C 6.301040 1.342844 4.090558 4.157397 3.814003 18 C 7.037151 2.367988 3.630248 5.046518 4.814039 19 C 6.680925 3.600317 2.371265 4.850251 4.806523 20 C 5.529395 4.075037 1.364651 3.751648 3.867892 21 C 2.809333 5.807483 2.868466 2.389997 2.671748 22 C 1.769695 6.641003 4.181842 2.858386 2.949020 23 C 1.690052 8.364516 6.601934 4.428354 4.330539 24 C 2.555302 8.505875 6.069612 4.887230 4.829500 25 C 3.984870 9.724858 7.068438 6.342534 6.261041 26 C 4.674190 10.799420 8.418852 7.288948 7.175981 27 C 6.048752 11.969305 9.429437 8.624457 8.503459 28 C 6.750451 12.172677 9.283158 9.111496 9.006356 29 C 6.299909 11.236427 8.081218 8.380441 8.302909 30 C 4.993988 9.985055 6.883285 7.000251 6.938610 31 C 8.173001 13.478409 10.524955 10.534155 10.421686 32 H 8.281903 5.310167 5.160975 5.578155 6.049695 33 H 5.085783 5.648857 5.461344 2.696953 3.362094 34 H 4.721159 2.551193 4.517277 2.425969 1.986825 35 H 8.016645 2.593563 4.534793 6.083765 5.787704 36 H 3.753036 6.102649 2.208992 3.368145 3.633175 37 H 2.421020 9.124294 7.665418 5.199531 5.056591 38 H 4.384009 10.835764 8.799810 7.132097 7.007863 39 H 6.734830 12.824406 10.452362 9.407459 9.271533 40 H 7.131418 11.590255 8.212772 9.008863 8.943976 41 H 4.942083 9.314009 5.943850 6.566400 6.536926 42 H 4.922900 6.214553 2.327442 3.293059 4.054656 43 H 3.968036 6.627506 3.891380 2.490087 3.436594 6 7 8 9 10 6 N 0.000000 7 N 2.259058 0.000000 8 N 2.184281 1.351394 0.000000 9 N 7.974417 6.879037 6.040323 0.000000 10 N 15.541790 14.286083 13.536709 7.584294 0.000000 11 C 1.357510 1.316787 2.076761 7.940126 15.440280 12 C 1.315764 2.205701 1.345666 6.810278 14.351677 13 C 3.584025 2.421747 1.437812 4.703504 12.133316 14 C 4.255165 3.338895 2.455309 3.765424 11.340037 15 C 4.238834 3.165464 2.849661 4.616964 12.004333 16 C 4.108187 3.689557 3.427778 5.548028 12.853096 17 C 4.707675 4.247407 4.376296 6.592689 13.642781 18 C 5.415630 4.435736 4.862235 6.832564 13.613025 19 C 5.459036 3.961833 4.427997 6.114292 12.849317 20 C 4.904385 3.285444 3.448841 5.019316 12.063591 21 C 5.695826 4.534770 3.753685 2.374247 9.904367 22 C 6.711126 5.799139 4.863008 1.335828 8.877641 23 C 8.500427 7.969996 6.862306 2.299885 7.750570 24 C 8.871253 7.989273 7.030794 1.340654 6.842227 25 C 10.288744 9.284818 8.388574 2.432668 5.374178 26 C 11.309808 10.463001 9.482714 3.708865 4.818763 27 C 12.620543 11.673681 10.743520 4.846349 3.499142 28 C 13.000280 11.836953 11.030973 5.046267 2.586864 29 C 12.128722 10.814371 10.111307 4.202628 3.503086 30 C 10.761153 9.499696 8.763762 2.821337 4.821474 31 C 14.401250 13.182310 12.410032 6.442506 1.158718 32 H 2.145581 2.092183 3.114969 8.855552 16.307116 33 H 2.144345 3.227579 2.127810 6.642715 14.104927 34 H 3.952374 4.091125 3.570732 5.754538 13.085422 35 H 6.226157 5.333006 5.869393 7.741143 14.257608 36 H 6.175036 4.658861 4.145579 2.549081 9.697421 37 H 9.241408 8.880259 7.717125 3.332180 7.687867 38 H 11.177334 10.536514 9.463405 4.063951 5.616822 39 H 13.433193 12.585795 11.605098 5.807130 3.477492 40 H 12.605998 11.144338 10.552054 4.838508 3.483959 41 H 10.139806 8.737301 8.109664 2.454469 5.639452 42 H 4.200672 2.486263 2.045090 4.782468 11.975720 43 H 4.004791 3.236583 2.078591 4.666558 11.941952 11 12 13 14 15 11 C 0.000000 12 C 2.084437 0.000000 13 C 3.453467 2.515640 0.000000 14 C 4.237726 3.203303 1.543477 0.000000 15 C 3.952158 3.586316 2.540895 1.563297 0.000000 16 C 4.043183 3.696027 3.549626 2.561536 1.394291 17 C 4.429572 4.636972 4.679304 3.828358 2.392036 18 C 4.796915 5.408642 5.066553 4.355362 2.792460 19 C 4.665255 5.283160 4.387389 3.831263 2.395129 20 C 4.234395 4.445847 3.129585 2.573405 1.390430 21 C 5.580307 4.613976 2.510584 1.468525 2.417337 22 C 6.775531 5.533678 3.598678 2.560041 3.594727 23 C 8.821785 7.250440 5.670159 4.725814 5.816294 24 C 8.984305 7.651584 5.716968 4.780739 5.730675 25 C 10.335758 9.075537 7.033594 6.144003 6.998188 26 C 11.465520 10.062603 8.149814 7.277711 8.207157 27 C 12.719175 11.380223 9.382341 8.532077 9.396719 28 C 12.955129 11.800443 9.640562 8.811602 9.543935 29 C 11.972252 10.977187 8.722370 7.906698 8.531844 30 C 10.635143 9.606941 7.384507 6.537285 7.205966 31 C 14.322456 13.207087 11.011196 10.203709 10.894807 32 H 1.077018 3.123505 4.436190 5.183915 4.688831 33 H 3.141129 1.076057 2.845640 3.322475 4.000133 34 H 4.243361 3.474778 3.778434 2.786213 2.171969 35 H 5.570895 6.356613 6.137601 5.433727 3.870480 36 H 5.826139 5.203386 2.912032 2.183832 2.662877 37 H 9.667253 7.985390 6.581289 5.669854 6.774194 38 H 11.459790 9.910495 8.188061 7.323575 8.346729 39 H 13.599625 12.175459 10.260494 9.418780 10.327994 40 H 12.341196 11.502231 9.172449 8.397347 8.899941 41 H 9.906438 9.041945 6.746727 5.922041 6.466760 42 H 3.735410 3.332568 1.083584 2.172291 2.846588 43 H 4.123334 2.791413 1.088527 2.146698 3.470711 16 17 18 19 20 16 C 0.000000 17 C 1.383218 0.000000 18 C 2.426819 1.395005 0.000000 19 C 2.766457 2.370251 1.372862 0.000000 20 C 2.396520 2.732306 2.382479 1.360228 0.000000 21 C 3.540182 4.676346 4.974472 4.246743 2.979645 22 C 4.472496 5.646732 6.064603 5.451393 4.267685 23 C 6.403305 7.595989 8.191610 7.743806 6.631647 24 C 6.511727 7.599880 7.964692 7.351914 6.274565 25 C 7.810382 8.809249 9.052536 8.381455 7.380354 26 C 8.931006 9.965774 10.301892 9.698649 8.690064 27 C 10.150513 11.122328 11.366774 10.721624 9.768475 28 C 10.383756 11.254382 11.328051 10.592818 9.719245 29 C 9.443241 10.249938 10.209508 9.405265 8.572150 30 C 8.122302 8.986651 9.015304 8.227559 7.326592 31 C 11.740600 12.563042 12.574792 11.821518 10.999761 32 H 4.681325 4.777184 4.971345 4.923631 4.757704 33 H 4.033239 5.127069 6.056971 5.986682 5.063043 34 H 1.079101 2.123216 3.389754 3.843800 3.391025 35 H 3.388375 2.139210 1.084526 2.167361 3.379733 36 H 3.944288 4.863327 4.851983 3.891951 2.678766 37 H 7.254643 8.451246 9.125347 8.749292 7.655100 38 H 8.975685 10.078649 10.552847 10.035173 8.985263 39 H 11.031286 12.026998 12.331329 11.727456 10.763836 40 H 9.856177 10.565089 10.384252 9.518877 8.775214 41 H 7.454354 8.250936 8.166872 7.307666 6.443759 42 H 4.061330 5.011798 5.103526 4.177751 2.932275 43 H 4.392448 5.618049 6.104439 5.448473 4.159938 21 22 23 24 25 21 C 0.000000 22 C 1.382825 0.000000 23 C 3.793035 2.425034 0.000000 24 C 3.527406 2.222022 1.393115 0.000000 25 C 4.798574 3.597958 2.544308 1.468283 0.000000 26 C 6.015043 4.722031 3.012384 2.501617 1.397126 27 C 7.207962 5.974591 4.393094 3.767489 2.414540 28 C 7.398564 6.315926 5.202679 4.255386 2.787317 29 C 6.453385 5.531617 4.953051 3.747518 2.414461 30 C 5.091456 4.150597 3.779917 2.472142 1.397675 31 C 8.775955 7.728012 6.605694 5.683515 4.215462 32 H 6.484194 7.728418 9.833358 9.944572 11.271559 33 H 4.653198 5.332314 6.744757 7.321308 8.770731 34 H 3.867013 4.577265 6.213321 6.551046 7.915386 35 H 5.998919 7.045104 9.116443 8.856042 9.880070 36 H 1.080505 2.085884 4.455175 3.865676 4.915634 37 H 4.835816 3.483720 1.076972 2.223989 2.929048 38 H 6.196764 4.835502 2.706500 2.735156 2.157721 39 H 8.141763 6.862366 5.047390 4.641312 3.394985 40 H 6.931029 6.170198 5.894855 4.613006 3.395210 41 H 4.456862 3.756220 4.048091 2.657633 2.139977 42 H 2.695352 3.896856 6.108435 5.917577 7.108324 43 H 2.832602 3.576366 5.317476 5.502825 6.822981 26 27 28 29 30 26 C 0.000000 27 C 1.382035 0.000000 28 C 2.404001 1.397495 0.000000 29 C 2.783004 2.421319 1.397700 0.000000 30 C 2.410499 2.783389 2.404165 1.381727 0.000000 31 C 3.708797 2.445703 1.428147 2.448108 3.710288 32 H 12.435381 13.669020 13.850523 12.821035 11.501503 33 H 9.645794 10.994497 11.532403 10.818011 9.445461 34 H 8.921904 10.197402 10.571115 9.743401 8.401964 35 H 11.125267 12.142587 12.049119 10.914015 9.776287 36 H 6.239672 7.306166 7.292229 6.200653 4.906396 37 H 2.878591 4.208542 5.252181 5.286939 4.299240 38 H 1.080668 2.125146 3.377189 3.863581 3.396197 39 H 2.141969 1.080049 2.149792 3.398608 3.863415 40 H 3.863159 3.398522 2.149807 1.080178 2.141855 41 H 3.384333 3.863093 3.387746 2.141899 1.079801 42 H 8.305810 9.452739 9.564142 8.548763 7.265871 43 H 7.825847 9.078088 9.441914 8.634199 7.309149 31 32 33 34 35 31 C 0.000000 32 H 15.201165 0.000000 33 H 12.951870 4.152184 0.000000 34 H 11.955281 4.964242 3.560719 0.000000 35 H 13.251151 5.579632 7.024141 4.254083 0.000000 36 H 8.606780 6.629527 5.416631 4.505786 5.822577 37 H 6.582872 10.696232 7.375453 6.956346 10.033605 38 H 4.568866 12.464627 9.388432 8.837381 11.406389 39 H 2.663615 14.570583 11.724450 11.010651 13.108425 40 H 2.667043 13.135317 11.430793 10.256672 11.029573 41 H 4.586999 10.725041 8.990040 7.847431 8.914923 42 H 10.885309 4.574227 3.829847 4.517600 6.137530 43 H 10.816937 5.148439 2.784122 4.424749 7.181983 36 37 38 39 40 36 H 0.000000 37 H 5.529372 0.000000 38 H 6.592588 2.209888 0.000000 39 H 8.304801 4.652898 2.449317 0.000000 40 H 6.521681 6.307827 4.943704 4.288407 0.000000 41 H 4.095525 4.776709 4.284276 4.943136 2.476075 42 H 2.678934 7.081425 8.471521 10.381576 8.886856 43 H 3.385865 6.143116 7.773448 9.895058 9.165649 41 42 43 41 H 0.000000 42 H 6.528409 0.000000 43 H 6.793395 1.780319 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3366386 0.0584629 0.0557306 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.4817046956 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.4464587169 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-47478.chk" B after Tr= 0.000004 -0.000003 0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1779. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 1198 771. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1779. Iteration 1 A^-1*A deviation from orthogonality is 1.98D-15 for 2426 2203. Error on total polarization charges = 0.00602 SCF Done: E(RPW6B95D3) = -1756.79213802 A.U. after 5 cycles NFock= 5 Conv=0.40D-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 -0.000000599 -0.000000079 -0.000000205 2 9 -0.000000972 0.000001150 0.000000419 3 9 0.000000414 -0.000000178 -0.000000018 4 8 -0.000000863 -0.000000010 -0.000000231 5 1 -0.000000970 0.000000191 -0.000000094 6 7 -0.000001374 -0.000000475 -0.000000570 7 7 -0.000000512 -0.000000581 -0.000000330 8 7 -0.000000763 -0.000000577 -0.000000458 9 7 0.000000324 0.000000028 -0.000000085 10 7 0.000002015 0.000000125 0.000000463 11 6 -0.000000920 -0.000000499 -0.000000443 12 6 -0.000001134 -0.000000444 -0.000000497 13 6 -0.000000382 -0.000000553 -0.000000447 14 6 -0.000000234 -0.000000234 -0.000000105 15 6 -0.000000355 0.000000290 0.000000029 16 6 -0.000000711 0.000000498 0.000000120 17 6 -0.000000629 0.000000677 0.000000266 18 6 -0.000000135 0.000000937 0.000000454 19 6 0.000000184 0.000000447 0.000000329 20 6 0.000000148 0.000000261 0.000000116 21 6 0.000000006 -0.000000102 -0.000000164 22 6 0.000000036 -0.000000117 0.000000093 23 6 -0.000000212 -0.000000066 -0.000000112 24 6 0.000000283 -0.000000084 0.000000062 25 6 0.000000615 0.000000058 0.000000133 26 6 0.000000510 -0.000000024 0.000000180 27 6 0.000000877 0.000000109 0.000000237 28 6 0.000001352 0.000000062 0.000000298 29 6 0.000001434 0.000000031 0.000000400 30 6 0.000001067 0.000000088 0.000000289 31 6 0.000001742 0.000000069 0.000000386 32 1 -0.000000927 -0.000000449 -0.000000435 33 1 -0.000001406 -0.000000563 -0.000000580 34 1 -0.000001041 0.000000520 0.000000082 35 1 -0.000000167 0.000001108 0.000000563 36 1 0.000000356 -0.000000125 -0.000000005 37 1 -0.000000470 -0.000000061 -0.000000096 38 1 0.000000158 -0.000000077 0.000000005 39 1 0.000000805 0.000000019 0.000000163 40 1 0.000001796 0.000000099 0.000000435 41 1 0.000001143 0.000000054 0.000000266 42 1 -0.000000006 -0.000000698 -0.000000367 43 1 -0.000000480 -0.000000825 -0.000000545 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002015 RMS 0.000000595 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000181 RMS 0.000000041 Search for a local minimum. Step number 147 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 147 DE= -4.37D-11 DEPred=-7.16D-12 R= 6.10D+00 Trust test= 6.10D+00 RLast= 6.57D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 0 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 0 0 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00118 0.00374 0.00562 0.00670 0.01092 Eigenvalues --- 0.01192 0.01448 0.01524 0.01620 0.01842 Eigenvalues --- 0.01854 0.01887 0.01987 0.02093 0.02122 Eigenvalues --- 0.02124 0.02156 0.02182 0.02189 0.02216 Eigenvalues --- 0.02229 0.02235 0.02254 0.02260 0.02309 Eigenvalues --- 0.02316 0.02379 0.02430 0.02508 0.02523 Eigenvalues --- 0.02589 0.03442 0.04340 0.05220 0.05444 Eigenvalues --- 0.05612 0.06220 0.06337 0.07063 0.07480 Eigenvalues --- 0.08066 0.08121 0.09301 0.12795 0.13340 Eigenvalues --- 0.15384 0.15740 0.15838 0.15917 0.15987 Eigenvalues --- 0.16002 0.16007 0.16011 0.16043 0.16127 Eigenvalues --- 0.16250 0.16658 0.19948 0.21680 0.22053 Eigenvalues --- 0.22840 0.23067 0.23343 0.23425 0.23656 Eigenvalues --- 0.23944 0.24360 0.24790 0.24909 0.24939 Eigenvalues --- 0.25208 0.25849 0.25875 0.26305 0.26692 Eigenvalues --- 0.27597 0.31336 0.33003 0.34352 0.34673 Eigenvalues --- 0.34937 0.35396 0.35500 0.35800 0.35862 Eigenvalues --- 0.35884 0.35951 0.35999 0.36098 0.36286 Eigenvalues --- 0.36454 0.36566 0.37041 0.38380 0.39857 Eigenvalues --- 0.40607 0.41202 0.41747 0.42306 0.43012 Eigenvalues --- 0.43751 0.44637 0.45067 0.46122 0.46270 Eigenvalues --- 0.46810 0.47257 0.47452 0.47828 0.49460 Eigenvalues --- 0.49959 0.51695 0.52344 0.52817 0.53536 Eigenvalues --- 0.53623 0.54434 0.54755 0.56347 0.57064 Eigenvalues --- 0.60987 0.67491 1.28703 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 147 146 145 144 143 142 141 140 139 138 RFO step: Lambda=-3.24615735D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.17850229D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003425 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34424 -0.00000 0.00000 -0.00000 -0.00000 3.34424 R2 3.19374 0.00000 0.00000 0.00000 0.00000 3.19374 R3 2.53761 -0.00000 0.00000 -0.00000 -0.00000 2.53761 R4 2.57882 -0.00000 0.00000 -0.00000 -0.00000 2.57882 R5 1.82276 0.00000 0.00000 0.00000 0.00000 1.82276 R6 2.66387 -0.00000 0.00000 -0.00000 -0.00000 2.66387 R7 2.56532 -0.00000 0.00000 -0.00000 -0.00000 2.56532 R8 2.48643 0.00000 0.00000 0.00000 0.00000 2.48643 R9 2.55376 -0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48837 0.00000 0.00000 0.00000 0.00000 2.48837 R11 2.54294 -0.00000 0.00000 -0.00000 -0.00000 2.54294 R12 2.71707 -0.00000 0.00000 -0.00000 -0.00000 2.71707 R13 2.52435 -0.00000 0.00000 -0.00000 -0.00000 2.52435 R14 2.53347 0.00000 0.00000 0.00000 0.00000 2.53347 R15 2.18966 -0.00000 0.00000 -0.00000 -0.00000 2.18966 R16 2.03527 0.00000 0.00000 -0.00000 -0.00000 2.03527 R17 2.03345 0.00000 0.00000 0.00000 0.00000 2.03345 R18 2.91675 -0.00000 0.00000 -0.00000 -0.00000 2.91675 R19 2.04768 0.00000 0.00000 -0.00000 -0.00000 2.04768 R20 2.05702 0.00000 0.00000 0.00000 0.00000 2.05702 R21 2.95420 -0.00000 0.00000 0.00000 0.00000 2.95420 R22 2.77511 -0.00000 0.00000 -0.00000 -0.00000 2.77511 R23 2.63483 0.00000 0.00000 0.00000 0.00000 2.63483 R24 2.62753 -0.00000 0.00000 0.00000 0.00000 2.62753 R25 2.61390 -0.00000 0.00000 -0.00000 -0.00000 2.61390 R26 2.03921 0.00000 0.00000 0.00000 0.00000 2.03921 R27 2.63618 0.00000 0.00000 0.00000 0.00000 2.63618 R28 2.59433 -0.00000 0.00000 -0.00000 -0.00000 2.59433 R29 2.04946 0.00000 0.00000 0.00000 0.00000 2.04946 R30 2.57046 -0.00000 0.00000 -0.00000 -0.00000 2.57046 R31 2.61316 0.00000 0.00000 0.00000 0.00000 2.61316 R32 2.04186 0.00000 0.00000 0.00000 0.00000 2.04186 R33 2.63261 0.00000 0.00000 -0.00000 -0.00000 2.63261 R34 2.03518 0.00000 0.00000 0.00000 0.00000 2.03518 R35 2.77465 0.00000 0.00000 0.00000 0.00000 2.77465 R36 2.64018 0.00000 0.00000 0.00000 0.00000 2.64018 R37 2.64122 0.00000 0.00000 -0.00000 -0.00000 2.64122 R38 2.61167 -0.00000 0.00000 -0.00000 -0.00000 2.61167 R39 2.04217 0.00000 0.00000 0.00000 0.00000 2.04217 R40 2.64088 -0.00000 0.00000 -0.00000 -0.00000 2.64088 R41 2.04100 -0.00000 0.00000 -0.00000 -0.00000 2.04100 R42 2.64127 -0.00000 0.00000 -0.00000 -0.00000 2.64127 R43 2.69881 -0.00000 0.00000 -0.00000 -0.00000 2.69881 R44 2.61109 -0.00000 0.00000 -0.00000 -0.00000 2.61109 R45 2.04124 -0.00000 0.00000 -0.00000 -0.00000 2.04124 R46 2.04053 0.00000 0.00000 0.00000 0.00000 2.04053 A1 1.55286 -0.00000 0.00000 -0.00000 -0.00000 1.55286 A2 1.89948 0.00000 0.00000 0.00000 0.00000 1.89948 A3 1.78828 -0.00000 0.00000 -0.00000 -0.00000 1.78828 A4 1.78391 -0.00000 0.00000 -0.00000 -0.00000 1.78391 A5 1.91521 0.00000 0.00000 0.00000 0.00000 1.91521 A6 2.10281 -0.00000 0.00000 0.00000 0.00000 2.10281 A7 2.25650 0.00000 0.00000 -0.00000 -0.00000 2.25650 A8 1.95894 -0.00000 0.00000 -0.00000 -0.00000 1.95894 A9 2.01197 0.00000 0.00000 0.00000 0.00000 2.01197 A10 2.15007 -0.00000 0.00000 -0.00000 -0.00000 2.15007 A11 2.12112 0.00000 0.00000 -0.00000 -0.00000 2.12112 A12 1.92524 0.00000 0.00000 0.00000 0.00000 1.92524 A13 2.21875 -0.00000 0.00000 0.00000 0.00000 2.21875 A14 2.13919 -0.00000 0.00000 -0.00000 -0.00000 2.13919 A15 1.93450 -0.00000 0.00000 -0.00000 -0.00000 1.93450 A16 1.87756 0.00000 0.00000 0.00000 0.00000 1.87756 A17 1.91910 0.00000 0.00000 -0.00000 -0.00000 1.91910 A18 1.92570 0.00000 0.00000 0.00000 0.00000 1.92570 A19 1.88581 0.00000 0.00000 0.00000 0.00000 1.88581 A20 1.92151 -0.00000 0.00000 -0.00000 -0.00000 1.92151 A21 1.83263 0.00000 0.00000 0.00000 0.00000 1.83263 A22 1.94308 -0.00000 0.00000 -0.00000 -0.00000 1.94308 A23 1.95931 -0.00000 0.00000 0.00000 0.00000 1.95931 A24 1.91532 0.00000 0.00000 0.00000 0.00000 1.91532 A25 1.97051 0.00000 0.00000 0.00000 0.00000 1.97051 A26 1.84495 -0.00000 0.00000 -0.00001 -0.00001 1.84494 A27 2.09276 -0.00000 0.00000 0.00000 0.00000 2.09276 A28 2.11351 0.00000 0.00000 -0.00000 -0.00000 2.11351 A29 2.07288 0.00000 0.00000 0.00000 0.00000 2.07288 A30 2.07531 -0.00000 0.00000 -0.00000 -0.00000 2.07531 A31 2.13493 -0.00000 0.00000 0.00000 0.00000 2.13493 A32 2.07045 0.00000 0.00000 -0.00000 -0.00000 2.07045 A33 2.06678 0.00000 0.00000 0.00000 0.00000 2.06678 A34 2.08972 0.00000 0.00000 0.00000 0.00000 2.08972 A35 2.12474 -0.00000 0.00000 -0.00000 -0.00000 2.12474 A36 2.05626 0.00000 0.00000 0.00000 0.00000 2.05626 A37 2.07205 -0.00000 0.00000 -0.00000 -0.00000 2.07205 A38 2.15264 -0.00000 0.00000 -0.00000 -0.00000 2.15264 A39 2.11738 0.00000 0.00000 -0.00000 -0.00000 2.11738 A40 2.05698 0.00000 0.00000 -0.00000 -0.00000 2.05698 A41 2.11133 0.00000 0.00000 0.00000 0.00000 2.11133 A42 2.11337 -0.00000 0.00000 -0.00000 -0.00000 2.11337 A43 2.22921 -0.00000 0.00000 0.00000 0.00000 2.22921 A44 2.04357 0.00000 0.00000 -0.00000 -0.00000 2.04357 A45 2.01020 0.00000 0.00000 0.00000 0.00000 2.01020 A46 1.96628 0.00000 0.00000 0.00000 0.00000 1.96628 A47 2.19193 -0.00000 0.00000 -0.00000 -0.00000 2.19193 A48 2.12377 -0.00000 0.00000 0.00000 0.00000 2.12377 A49 1.94758 -0.00000 0.00000 -0.00000 -0.00000 1.94758 A50 2.10236 0.00000 0.00000 0.00000 0.00000 2.10236 A51 2.23321 0.00000 0.00000 -0.00000 -0.00000 2.23321 A52 1.99908 -0.00000 0.00000 0.00000 0.00000 1.99908 A53 2.09328 -0.00000 0.00000 0.00000 0.00000 2.09328 A54 2.19076 0.00000 0.00000 -0.00000 -0.00000 2.19076 A55 2.12246 0.00000 0.00000 -0.00000 -0.00000 2.12246 A56 2.08037 -0.00000 0.00000 0.00000 0.00000 2.08037 A57 2.08036 -0.00000 0.00000 0.00000 0.00000 2.08036 A58 2.10554 -0.00000 0.00000 -0.00000 -0.00000 2.10554 A59 2.10442 0.00000 0.00000 -0.00000 -0.00000 2.10442 A60 2.07321 0.00000 0.00000 0.00000 0.00000 2.07321 A61 2.08986 0.00000 0.00000 -0.00000 -0.00000 2.08986 A62 2.10170 -0.00000 0.00000 0.00000 0.00000 2.10170 A63 2.09162 0.00000 0.00000 0.00000 0.00000 2.09162 A64 2.09527 0.00000 0.00000 0.00000 0.00000 2.09527 A65 2.09238 -0.00000 0.00000 -0.00000 -0.00000 2.09238 A66 2.09554 -0.00000 0.00000 -0.00000 -0.00000 2.09554 A67 2.09022 0.00000 0.00000 -0.00000 -0.00000 2.09022 A68 2.09117 0.00000 0.00000 0.00000 0.00000 2.09117 A69 2.10179 -0.00000 0.00000 -0.00000 -0.00000 2.10179 A70 2.10512 -0.00000 0.00000 -0.00000 -0.00000 2.10512 A71 2.07568 0.00000 0.00000 0.00000 0.00000 2.07568 A72 2.10239 0.00000 0.00000 0.00000 0.00000 2.10239 A73 3.14039 0.00000 0.00000 0.00000 0.00000 3.14039 A74 3.14133 -0.00000 0.00000 -0.00000 -0.00000 3.14133 D1 -0.00331 -0.00000 0.00000 0.00000 0.00000 -0.00331 D2 3.08611 0.00000 0.00000 0.00000 0.00000 3.08612 D3 -0.00231 0.00000 0.00000 -0.00000 -0.00000 -0.00231 D4 3.13036 -0.00000 0.00000 -0.00001 -0.00001 3.13036 D5 -2.86312 0.00000 0.00000 0.00001 0.00001 -2.86311 D6 -0.79163 0.00000 0.00000 0.00001 0.00001 -0.79163 D7 1.27286 -0.00000 0.00000 -0.00000 -0.00000 1.27285 D8 0.00408 -0.00000 0.00000 -0.00000 -0.00000 0.00408 D9 3.13865 0.00000 0.00000 0.00000 0.00000 3.13865 D10 -0.01312 0.00000 0.00000 0.00000 0.00000 -0.01312 D11 3.13016 -0.00000 0.00000 -0.00000 -0.00000 3.13016 D12 -0.01427 0.00000 0.00000 0.00000 0.00000 -0.01427 D13 -3.02741 0.00000 0.00000 0.00000 0.00000 -3.02741 D14 0.00631 -0.00000 0.00000 -0.00000 -0.00000 0.00631 D15 -3.12838 -0.00000 0.00000 -0.00000 -0.00000 -3.12838 D16 0.01816 -0.00000 0.00000 -0.00000 -0.00000 0.01816 D17 -3.12503 0.00000 0.00000 0.00000 0.00000 -3.12503 D18 3.01664 -0.00000 0.00000 -0.00000 -0.00000 3.01664 D19 -0.12655 -0.00000 0.00000 -0.00000 -0.00000 -0.12655 D20 1.74106 -0.00000 0.00000 -0.00000 -0.00000 1.74106 D21 -0.36561 0.00000 0.00000 -0.00000 -0.00000 -0.36561 D22 -2.45820 -0.00000 0.00000 -0.00000 -0.00000 -2.45820 D23 -1.24411 0.00000 0.00000 0.00000 0.00000 -1.24411 D24 2.93240 0.00000 0.00000 -0.00000 -0.00000 2.93240 D25 0.83981 -0.00000 0.00000 -0.00000 -0.00000 0.83981 D26 0.00822 0.00000 0.00000 0.00000 0.00000 0.00822 D27 -3.08352 -0.00000 0.00000 -0.00000 -0.00000 -3.08352 D28 -0.01022 0.00000 0.00000 -0.00000 -0.00000 -0.01022 D29 -3.14070 0.00000 0.00000 0.00000 0.00000 -3.14069 D30 1.21083 -0.00000 0.00000 0.00000 0.00000 1.21083 D31 -0.87924 -0.00000 0.00000 0.00000 0.00000 -0.87924 D32 -2.93236 0.00000 0.00000 0.00001 0.00001 -2.93236 D33 -2.99446 -0.00000 0.00000 0.00000 0.00000 -2.99446 D34 1.19865 -0.00000 0.00000 0.00000 0.00000 1.19865 D35 -0.85447 0.00000 0.00000 0.00001 0.00001 -0.85446 D36 -0.89297 -0.00000 0.00000 0.00000 0.00000 -0.89297 D37 -2.98305 0.00000 0.00000 0.00000 0.00000 -2.98304 D38 1.24702 0.00000 0.00000 0.00001 0.00001 1.24702 D39 -0.07082 0.00000 0.00000 0.00001 0.00001 -0.07081 D40 -3.11478 -0.00000 0.00000 0.00001 0.00001 -3.11477 D41 1.95041 0.00000 0.00000 0.00001 0.00001 1.95042 D42 -1.09354 -0.00000 0.00000 0.00001 0.00001 -1.09354 D43 -2.20289 0.00000 0.00000 0.00001 0.00001 -2.20288 D44 1.03634 0.00000 0.00000 0.00001 0.00001 1.03634 D45 0.08883 0.00000 0.00000 -0.00001 -0.00001 0.08881 D46 -3.02962 0.00000 0.00000 -0.00001 -0.00001 -3.02963 D47 -1.97869 -0.00000 0.00000 -0.00002 -0.00002 -1.97871 D48 1.18604 0.00000 0.00000 -0.00001 -0.00001 1.18603 D49 2.21046 -0.00000 0.00000 -0.00002 -0.00002 2.21044 D50 -0.90799 -0.00000 0.00000 -0.00001 -0.00001 -0.90800 D51 -3.07611 -0.00000 0.00000 -0.00000 -0.00000 -3.07612 D52 -0.01163 -0.00000 0.00000 -0.00000 -0.00000 -0.01163 D53 -0.02989 -0.00000 0.00000 0.00000 0.00000 -0.02989 D54 3.03459 0.00000 0.00000 -0.00000 -0.00000 3.03459 D55 0.05172 0.00000 0.00000 0.00000 0.00000 0.05172 D56 3.13504 0.00000 0.00000 0.00000 0.00000 3.13505 D57 -2.99332 0.00000 0.00000 0.00000 0.00000 -2.99332 D58 0.09000 0.00000 0.00000 0.00000 0.00000 0.09000 D59 3.13999 0.00000 0.00000 -0.00000 -0.00000 3.13999 D60 -0.06866 0.00000 0.00000 -0.00000 -0.00000 -0.06866 D61 0.07263 -0.00000 0.00000 0.00000 0.00000 0.07263 D62 -3.13602 -0.00000 0.00000 -0.00000 -0.00000 -3.13603 D63 -3.10264 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0.09297 D82 -3.04881 0.00000 0.00000 0.00004 0.00004 -3.04877 D83 -3.13844 0.00000 0.00000 0.00000 0.00000 -3.13844 D84 0.01037 0.00000 0.00000 0.00001 0.00001 0.01037 D85 0.00330 0.00000 0.00000 0.00000 0.00000 0.00331 D86 -3.13107 -0.00000 0.00000 0.00000 0.00000 -3.13107 D87 3.13867 -0.00000 0.00000 -0.00000 -0.00000 3.13867 D88 -0.00176 -0.00000 0.00000 -0.00000 -0.00000 -0.00176 D89 -0.00307 -0.00000 0.00000 -0.00000 -0.00000 -0.00307 D90 3.13969 0.00000 0.00000 -0.00000 -0.00000 3.13969 D91 -0.00119 0.00000 0.00000 -0.00000 -0.00000 -0.00119 D92 -3.14033 -0.00000 0.00000 0.00000 0.00000 -3.14033 D93 3.13331 0.00000 0.00000 -0.00000 -0.00000 3.13331 D94 -0.00583 0.00000 0.00000 -0.00000 -0.00000 -0.00583 D95 -0.00119 -0.00000 0.00000 -0.00000 -0.00000 -0.00119 D96 3.14154 -0.00000 0.00000 -0.00000 -0.00000 3.14154 D97 3.13796 0.00000 0.00000 -0.00000 -0.00000 3.13796 D98 -0.00250 -0.00000 0.00000 -0.00000 -0.00000 -0.00250 D99 0.00142 0.00000 0.00000 0.00000 0.00000 0.00142 D100 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14100 D101 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D102 -0.00054 0.00000 0.00000 -0.00000 -0.00000 -0.00054 D103 0.00073 0.00000 0.00000 0.00000 0.00000 0.00073 D104 3.14114 -0.00000 0.00000 -0.00000 -0.00000 3.14114 D105 -3.14003 0.00000 0.00000 0.00000 0.00000 -3.14003 D106 0.00038 -0.00000 0.00000 0.00000 0.00000 0.00038 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 0.000034 0.000004 NO Predicted change in Energy=-1.102384D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230424 5.330082 7.763597 2 9 0 -0.203596 7.355440 1.467841 3 9 0 3.054955 10.102376 4.835540 4 8 0 2.795752 5.892479 5.092401 5 1 0 1.848591 5.713661 5.056492 6 7 0 4.825363 6.250010 1.486272 7 7 0 4.794778 8.246442 2.542996 8 7 0 4.713264 7.233237 3.433522 9 7 0 1.924318 7.702737 8.770838 10 7 0 -0.168197 9.200039 15.905332 11 6 0 4.864247 7.603937 1.395700 12 6 0 4.719664 6.055150 2.783227 13 6 0 4.478097 7.503262 4.826033 14 6 0 2.992704 7.285277 5.184378 15 6 0 2.086302 8.055940 4.170272 16 6 0 1.291246 7.347097 3.270563 17 6 0 0.557307 8.048039 2.330721 18 6 0 0.529598 9.442650 2.312441 19 6 0 1.357724 10.111258 3.179573 20 6 0 2.141012 9.441473 4.067304 21 6 0 2.641630 7.810408 6.510104 22 6 0 2.259330 7.094467 7.629694 23 6 0 1.765547 5.490817 9.380486 24 6 0 1.654984 6.829082 9.751419 25 6 0 1.266452 7.316554 11.080806 26 6 0 1.070472 6.442320 12.152844 27 6 0 0.701244 6.922709 13.394986 28 6 0 0.523241 8.296113 13.582253 29 6 0 0.719691 9.179047 12.516701 30 6 0 1.088491 8.688658 11.278688 31 6 0 0.141649 8.795880 14.864525 32 1 0 4.952226 8.129955 0.460001 33 1 0 4.647779 5.110991 3.294396 34 1 0 1.281004 6.268625 3.235149 35 1 0 -0.185328 9.941272 1.667109 36 1 0 2.660987 8.883473 6.635188 37 1 0 1.585617 4.618594 9.986062 38 1 0 1.211436 5.378270 12.027266 39 1 0 0.551823 6.243781 14.221567 40 1 0 0.581594 10.239931 12.665825 41 1 0 1.242826 9.360574 10.447616 42 1 0 4.763439 8.531812 5.012629 43 1 0 5.075312 6.832085 5.440644 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.047203 0.000000 3 F 5.659343 5.431869 0.000000 4 O 2.787683 4.926842 4.225684 0.000000 5 H 2.760679 4.448069 4.556858 0.964561 0.000000 6 N 6.854545 5.149052 5.403023 4.153470 4.679242 7 N 6.506592 5.189758 3.424504 4.004587 4.627381 8 N 5.341914 5.296636 3.598278 2.868164 3.626223 9 N 2.595714 7.614617 4.745859 4.191341 4.214087 10 N 9.328333 14.554893 11.564740 11.689500 11.572363 11 C 7.256553 5.074445 4.620415 4.568737 5.105754 12 C 5.614813 5.259229 4.833559 3.010014 3.677963 13 C 4.289991 5.763467 2.963244 2.344325 3.189057 14 C 3.325090 4.902439 2.839298 1.409658 1.948160 15 C 4.512545 3.610743 2.359825 2.456462 2.515584 16 C 5.013757 2.341886 3.626484 2.774625 2.483603 17 C 6.301012 1.342844 4.090558 4.157397 3.813996 18 C 7.037125 2.367988 3.630247 5.046518 4.814033 19 C 6.680908 3.600317 2.371265 4.850251 4.806520 20 C 5.529386 4.075037 1.364650 3.751648 3.867891 21 C 2.809333 5.807470 2.868470 2.389997 2.671750 22 C 1.769695 6.640974 4.181846 2.858388 2.949017 23 C 1.690052 8.364466 6.601939 4.428355 4.330529 24 C 2.555302 8.505823 6.069616 4.887231 4.829492 25 C 3.984870 9.724795 7.068444 6.342534 6.261031 26 C 4.674190 10.799367 8.418856 7.288949 7.175976 27 C 6.048752 11.969243 9.429441 8.624457 8.503452 28 C 6.750450 12.172597 9.283165 9.111495 9.006343 29 C 6.299908 11.236338 8.081227 8.380441 8.302893 30 C 4.993987 9.984972 6.883294 7.000250 6.938594 31 C 8.173000 13.478323 10.524963 10.534155 10.421672 32 H 8.281909 5.310190 5.160952 5.578155 6.049690 33 H 5.085800 5.648867 5.461331 2.696952 3.362089 34 H 4.721133 2.551192 4.517278 2.425970 1.986814 35 H 8.016614 2.593563 4.534792 6.083764 5.787697 36 H 3.753036 6.102639 2.208998 3.368145 3.633178 37 H 2.421021 9.124237 7.665422 5.199532 5.056579 38 H 4.384009 10.835727 8.799811 7.132098 7.007864 39 H 6.734830 12.824351 10.452366 9.407461 9.271529 40 H 7.131417 11.590153 8.212783 9.008862 8.943957 41 H 4.942082 9.313917 5.943861 6.566399 6.536907 42 H 4.922912 6.214564 2.327434 3.293059 4.054656 43 H 3.968061 6.627513 3.891375 2.490086 3.436593 6 7 8 9 10 6 N 0.000000 7 N 2.259058 0.000000 8 N 2.184281 1.351394 0.000000 9 N 7.974420 6.879039 6.040331 0.000000 10 N 15.541801 14.286094 13.536728 7.584295 0.000000 11 C 1.357510 1.316787 2.076760 7.940127 15.440287 12 C 1.315764 2.205701 1.345665 6.810286 14.351695 13 C 3.584025 2.421747 1.437812 4.703516 12.133341 14 C 4.255162 3.338894 2.455307 3.765424 11.340037 15 C 4.238831 3.165463 2.849661 4.616947 12.004306 16 C 4.108196 3.689568 3.427788 5.547999 12.853044 17 C 4.707685 4.247421 4.376306 6.592652 13.642709 18 C 5.415634 4.435744 4.862241 6.832528 13.612952 19 C 5.459031 3.961831 4.427995 6.114266 12.849268 20 C 4.904375 3.285435 3.448835 5.019302 12.063567 21 C 5.695824 4.534767 3.753685 2.374247 9.904368 22 C 6.711130 5.799141 4.863015 1.335828 8.877640 23 C 8.500439 7.970005 6.862321 2.299885 7.750568 24 C 8.871261 7.989279 7.030806 1.340654 6.842227 25 C 10.288753 9.284825 8.388588 2.432668 5.374177 26 C 11.309817 10.463006 9.482725 3.708864 4.818763 27 C 12.620553 11.673687 10.743533 4.846349 3.499142 28 C 13.000290 11.836962 11.030990 5.046268 2.586864 29 C 12.128732 10.814382 10.111327 4.202630 3.503085 30 C 10.761162 9.499707 8.763781 2.821339 4.821474 31 C 14.401260 13.182320 12.410051 6.442507 1.158718 32 H 2.145581 2.092183 3.114969 8.855550 16.307117 33 H 2.144345 3.227579 2.127810 6.642726 14.104950 34 H 3.952391 4.091142 3.570747 5.754510 13.085369 35 H 6.226166 5.333018 5.869402 7.741099 14.257514 36 H 6.175029 4.658853 4.145575 2.549082 9.697425 37 H 9.241423 8.880272 7.717144 3.332180 7.687864 38 H 11.177341 10.536514 9.463411 4.063948 5.616822 39 H 13.433202 12.585799 11.605108 5.807129 3.477492 40 H 12.606008 11.144352 10.552077 4.838510 3.483958 41 H 10.139815 8.737315 8.109687 2.454473 5.639452 42 H 4.200673 2.486263 2.045090 4.782479 11.975747 43 H 4.004790 3.236583 2.078591 4.666582 11.941996 11 12 13 14 15 11 C 0.000000 12 C 2.084437 0.000000 13 C 3.453467 2.515639 0.000000 14 C 4.237724 3.203300 1.543476 0.000000 15 C 3.952155 3.586314 2.540897 1.563298 0.000000 16 C 4.043194 3.696035 3.549632 2.561537 1.394291 17 C 4.429585 4.636981 4.679311 3.828359 2.392036 18 C 4.796922 5.408646 5.066558 4.355362 2.792459 19 C 4.665250 5.283157 4.387391 3.831263 2.395129 20 C 4.234384 4.445839 3.129584 2.573406 1.390431 21 C 5.580303 4.613976 2.510586 1.468524 2.417331 22 C 6.775532 5.533685 3.598688 2.560042 3.594714 23 C 8.821793 7.250456 5.670177 4.725814 5.816277 24 C 8.984309 7.651597 5.716984 4.780739 5.730656 25 C 10.335763 9.075552 7.033612 6.144004 6.998166 26 C 11.465524 10.062616 8.149826 7.277711 8.207140 27 C 12.719180 11.380237 9.382357 8.532076 9.396699 28 C 12.955134 11.800460 9.640585 8.811602 9.543911 29 C 11.972258 10.977205 8.722399 7.906700 8.531815 30 C 10.635149 9.606958 7.384534 6.537286 7.205938 31 C 14.322462 13.207104 11.011220 10.203709 10.894781 32 H 1.077018 3.123504 4.436190 5.183913 4.688828 33 H 3.141129 1.076057 2.845639 3.322472 4.000131 34 H 4.243378 3.474793 3.778444 2.786215 2.171969 35 H 5.570907 6.356620 6.137607 5.433727 3.870479 36 H 5.826131 5.203381 2.912029 2.183831 2.662872 37 H 9.667265 7.985411 6.581311 5.669855 6.774175 38 H 11.459792 9.910505 8.188066 7.323572 8.346716 39 H 13.599629 12.175472 10.260506 9.418779 10.327976 40 H 12.341204 11.502251 9.172482 8.397350 8.899910 41 H 9.906445 9.041963 6.746761 5.922044 6.466728 42 H 3.735411 3.332568 1.083584 2.172291 2.846591 43 H 4.123334 2.791412 1.088527 2.146697 3.470713 16 17 18 19 20 16 C 0.000000 17 C 1.383217 0.000000 18 C 2.426819 1.395006 0.000000 19 C 2.766458 2.370251 1.372861 0.000000 20 C 2.396520 2.732307 2.382478 1.360228 0.000000 21 C 3.540172 4.676335 4.974461 4.246735 2.979641 22 C 4.472474 5.646707 6.064579 5.451376 4.267676 23 C 6.403272 7.595948 8.191570 7.743780 6.631634 24 C 6.511692 7.599836 7.964649 7.351884 6.274550 25 C 7.810342 8.809197 9.052484 8.381419 7.380335 26 C 8.930973 9.965731 10.301848 9.698620 8.690048 27 C 10.150475 11.122277 11.366722 10.721590 9.768458 28 C 10.383709 11.254318 11.327985 10.592774 9.719222 29 C 9.443187 10.249865 10.209434 9.405214 8.572125 30 C 8.122251 8.986582 9.015234 8.227511 7.326568 31 C 11.740550 12.562973 12.574722 11.821471 10.999738 32 H 4.681336 4.777198 4.971352 4.923625 4.757692 33 H 4.033243 5.127074 6.056973 5.986679 5.063037 34 H 1.079101 2.123215 3.389754 3.843801 3.391026 35 H 3.388375 2.139210 1.084526 2.167361 3.379733 36 H 3.944280 4.863318 4.851973 3.891944 2.678763 37 H 7.254606 8.451199 9.125303 8.749262 7.655085 38 H 8.975662 10.078618 10.552816 10.035151 8.985251 39 H 11.031253 12.026954 12.331284 11.727425 10.763820 40 H 9.856117 10.565006 10.384167 9.518819 8.775186 41 H 7.454296 8.250859 8.166793 7.307611 6.443731 42 H 4.061338 5.011807 5.103533 4.177755 2.932276 43 H 4.392453 5.618054 6.104443 5.448475 4.159938 21 22 23 24 25 21 C 0.000000 22 C 1.382826 0.000000 23 C 3.793036 2.425034 0.000000 24 C 3.527406 2.222022 1.393115 0.000000 25 C 4.798575 3.597958 2.544307 1.468283 0.000000 26 C 6.015042 4.722030 3.012384 2.501616 1.397126 27 C 7.207962 5.974590 4.393093 3.767489 2.414540 28 C 7.398566 6.315926 5.202678 4.255386 2.787317 29 C 6.453389 5.531618 4.953049 3.747518 2.414461 30 C 5.091459 4.150598 3.779915 2.472142 1.397675 31 C 8.775957 7.728012 6.605693 5.683514 4.215462 32 H 6.484189 7.728417 9.833363 9.944573 11.271559 33 H 4.653199 5.332323 6.744777 7.321325 8.770750 34 H 3.867004 4.577243 6.213287 6.551011 7.915346 35 H 5.998906 7.045074 9.116395 8.855989 9.880005 36 H 1.080505 2.085884 4.455176 3.865677 4.915636 37 H 4.835817 3.483720 1.076972 2.223988 2.929047 38 H 6.196760 4.835500 2.706502 2.735155 2.157721 39 H 8.141762 6.862364 5.047390 4.641311 3.394985 40 H 6.931034 6.170200 5.894852 4.613006 3.395210 41 H 4.456868 3.756222 4.048089 2.657634 2.139978 42 H 2.695353 3.896864 6.108452 5.917593 7.108343 43 H 2.832608 3.576386 5.317509 5.502856 6.823016 26 27 28 29 30 26 C 0.000000 27 C 1.382035 0.000000 28 C 2.404001 1.397495 0.000000 29 C 2.783004 2.421319 1.397700 0.000000 30 C 2.410499 2.783389 2.404165 1.381727 0.000000 31 C 3.708796 2.445703 1.428146 2.448107 3.710288 32 H 12.435382 13.669021 13.850524 12.821036 11.501504 33 H 9.645811 10.994516 11.532424 10.818034 9.445483 34 H 8.921871 10.197364 10.571067 9.743348 8.401912 35 H 11.125212 12.142522 12.049036 10.913922 9.776201 36 H 6.239671 7.306166 7.292232 6.200660 4.906402 37 H 2.878592 4.208542 5.252178 5.286935 4.299236 38 H 1.080668 2.125146 3.377189 3.863582 3.396197 39 H 2.141969 1.080049 2.149792 3.398608 3.863415 40 H 3.863159 3.398522 2.149807 1.080178 2.141855 41 H 3.384334 3.863093 3.387746 2.141899 1.079801 42 H 8.305821 9.452754 9.564166 8.548795 7.265902 43 H 7.825873 9.078119 9.441955 8.634248 7.309197 31 32 33 34 35 31 C 0.000000 32 H 15.201166 0.000000 33 H 12.951892 4.152184 0.000000 34 H 11.955230 4.964259 3.560730 0.000000 35 H 13.251062 5.579646 7.024145 4.254082 0.000000 36 H 8.606784 6.629518 5.416628 4.505780 5.822565 37 H 6.582869 10.696240 7.375478 6.956308 10.033550 38 H 4.568867 12.464626 9.388445 8.837358 11.406349 39 H 2.663615 14.570584 11.724468 11.010618 13.108366 40 H 2.667043 13.135318 11.430817 10.256612 11.029466 41 H 4.586999 10.725042 8.990062 7.847374 8.914827 42 H 10.885336 4.574227 3.829846 4.517610 6.137538 43 H 10.816980 5.148439 2.784121 4.424756 7.181988 36 37 38 39 40 36 H 0.000000 37 H 5.529373 0.000000 38 H 6.592583 2.209894 0.000000 39 H 8.304799 4.652899 2.449318 0.000000 40 H 6.521689 6.307822 4.943704 4.288407 0.000000 41 H 4.095535 4.776705 4.284276 4.943136 2.476075 42 H 2.678930 7.081445 8.471522 10.381587 8.886895 43 H 3.385867 6.143153 7.773461 9.895083 9.165705 41 42 43 41 H 0.000000 42 H 6.528449 0.000000 43 H 6.793450 1.780319 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3366373 0.0584631 0.0557307 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.4825845932 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.4473386116 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-47478.chk" B after Tr= -0.000017 0.000011 -0.000004 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 5.22D-15 for 2284. Iteration 1 A*A^-1 deviation from orthogonality is 2.61D-15 for 1691 217. Iteration 1 A^-1*A deviation from unit magnitude is 4.77D-15 for 2284. Iteration 1 A^-1*A deviation from orthogonality is 2.56D-15 for 3364 2669. Error on total polarization charges = 0.00602 SCF Done: E(RPW6B95D3) = -1756.79213802 A.U. after 5 cycles NFock= 5 Conv=0.46D-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 -0.000000566 -0.000000064 -0.000000084 2 9 -0.000001010 0.000001093 0.000000350 3 9 0.000000502 -0.000000110 0.000000055 4 8 -0.000000814 -0.000000137 -0.000000190 5 1 -0.000000848 0.000000260 -0.000000042 6 7 -0.000001333 -0.000000502 -0.000000529 7 7 -0.000000540 -0.000000521 -0.000000427 8 7 -0.000000639 -0.000000570 -0.000000477 9 7 0.000000394 -0.000000126 0.000000182 10 7 0.000002031 0.000000135 0.000000544 11 6 -0.000000906 -0.000000440 -0.000000485 12 6 -0.000001200 -0.000000598 -0.000000519 13 6 -0.000000372 -0.000000631 -0.000000355 14 6 -0.000000525 -0.000000061 -0.000000250 15 6 -0.000000262 0.000000120 0.000000084 16 6 -0.000000656 0.000000571 0.000000141 17 6 -0.000000631 0.000000957 0.000000327 18 6 -0.000000257 0.000000697 0.000000342 19 6 0.000000160 0.000000648 0.000000267 20 6 0.000000078 0.000000090 0.000000162 21 6 -0.000000015 -0.000000141 0.000000044 22 6 -0.000000118 -0.000000057 -0.000000197 23 6 -0.000000277 0.000000005 -0.000000063 24 6 0.000000180 -0.000000034 -0.000000004 25 6 0.000000619 -0.000000062 0.000000128 26 6 0.000000529 0.000000005 0.000000038 27 6 0.000000870 -0.000000023 0.000000176 28 6 0.000001335 0.000000069 0.000000349 29 6 0.000001451 0.000000113 0.000000342 30 6 0.000001098 0.000000008 0.000000233 31 6 0.000001718 0.000000115 0.000000406 32 1 -0.000000900 -0.000000441 -0.000000442 33 1 -0.000001380 -0.000000518 -0.000000599 34 1 -0.000001036 0.000000533 0.000000037 35 1 -0.000000105 0.000001093 0.000000550 36 1 0.000000373 -0.000000153 0.000000016 37 1 -0.000000375 0.000000030 -0.000000126 38 1 0.000000161 -0.000000008 0.000000015 39 1 0.000000804 0.000000017 0.000000188 40 1 0.000001822 0.000000112 0.000000452 41 1 0.000001173 0.000000053 0.000000280 42 1 -0.000000041 -0.000000706 -0.000000379 43 1 -0.000000492 -0.000000821 -0.000000536 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002031 RMS 0.000000595 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000184 RMS 0.000000037 Search for a local minimum. Step number 148 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 148 DE= 4.23D-11 DEPred=-1.10D-11 R=-3.84D+00 Trust test=-3.84D+00 RLast= 9.69D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 0 0 0 0 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 0 0 0 0 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 -1 Eigenvalues --- 0.00118 0.00374 0.00562 0.00670 0.01092 Eigenvalues --- 0.01192 0.01448 0.01524 0.01620 0.01842 Eigenvalues --- 0.01854 0.01887 0.01987 0.02093 0.02122 Eigenvalues --- 0.02124 0.02156 0.02182 0.02189 0.02216 Eigenvalues --- 0.02229 0.02235 0.02254 0.02260 0.02309 Eigenvalues --- 0.02316 0.02379 0.02430 0.02508 0.02523 Eigenvalues --- 0.02589 0.03442 0.04340 0.05220 0.05444 Eigenvalues --- 0.05612 0.06220 0.06337 0.07063 0.07480 Eigenvalues --- 0.08066 0.08121 0.09301 0.12795 0.13340 Eigenvalues --- 0.15384 0.15740 0.15838 0.15917 0.15987 Eigenvalues --- 0.16002 0.16007 0.16011 0.16043 0.16127 Eigenvalues --- 0.16250 0.16658 0.19948 0.21680 0.22053 Eigenvalues --- 0.22840 0.23067 0.23343 0.23425 0.23656 Eigenvalues --- 0.23944 0.24360 0.24790 0.24909 0.24939 Eigenvalues --- 0.25208 0.25849 0.25875 0.26305 0.26692 Eigenvalues --- 0.27597 0.31336 0.33003 0.34352 0.34673 Eigenvalues --- 0.34937 0.35396 0.35500 0.35800 0.35862 Eigenvalues --- 0.35884 0.35951 0.35999 0.36098 0.36286 Eigenvalues --- 0.36454 0.36566 0.37041 0.38380 0.39857 Eigenvalues --- 0.40607 0.41202 0.41747 0.42306 0.43012 Eigenvalues --- 0.43751 0.44637 0.45067 0.46122 0.46270 Eigenvalues --- 0.46810 0.47257 0.47452 0.47828 0.49460 Eigenvalues --- 0.49959 0.51695 0.52344 0.52817 0.53536 Eigenvalues --- 0.53623 0.54434 0.54755 0.56347 0.57064 Eigenvalues --- 0.60987 0.67491 1.28703 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 148 147 146 145 144 143 142 141 140 139 RFO step: Lambda=-2.14395952D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.17850229D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002604 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34424 -0.00000 0.00000 0.00000 0.00000 3.34424 R2 3.19374 -0.00000 0.00000 -0.00000 -0.00000 3.19374 R3 2.53761 0.00000 0.00000 0.00000 0.00000 2.53761 R4 2.57882 0.00000 0.00000 0.00000 0.00000 2.57882 R5 1.82276 -0.00000 0.00000 -0.00000 -0.00000 1.82276 R6 2.66387 0.00000 0.00000 0.00000 0.00000 2.66387 R7 2.56532 0.00000 0.00000 0.00000 0.00000 2.56532 R8 2.48643 0.00000 0.00000 0.00000 0.00000 2.48643 R9 2.55376 0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48837 0.00000 0.00000 0.00000 0.00000 2.48837 R11 2.54294 0.00000 0.00000 0.00000 0.00000 2.54294 R12 2.71707 0.00000 0.00000 0.00000 0.00000 2.71707 R13 2.52435 0.00000 0.00000 0.00000 0.00000 2.52435 R14 2.53347 -0.00000 0.00000 -0.00000 -0.00000 2.53347 R15 2.18966 0.00000 0.00000 0.00000 0.00000 2.18966 R16 2.03527 0.00000 0.00000 0.00000 0.00000 2.03527 R17 2.03345 -0.00000 0.00000 -0.00000 -0.00000 2.03345 R18 2.91675 0.00000 0.00000 0.00000 0.00000 2.91675 R19 2.04768 -0.00000 0.00000 -0.00000 -0.00000 2.04768 R20 2.05702 -0.00000 0.00000 -0.00000 -0.00000 2.05702 R21 2.95420 -0.00000 0.00000 -0.00000 -0.00000 2.95420 R22 2.77511 0.00000 0.00000 0.00000 0.00000 2.77511 R23 2.63483 -0.00000 0.00000 -0.00000 -0.00000 2.63483 R24 2.62753 0.00000 0.00000 -0.00000 -0.00000 2.62753 R25 2.61390 0.00000 0.00000 0.00000 0.00000 2.61390 R26 2.03921 -0.00000 0.00000 -0.00000 -0.00000 2.03921 R27 2.63618 -0.00000 0.00000 -0.00000 -0.00000 2.63618 R28 2.59433 0.00000 0.00000 0.00000 0.00000 2.59433 R29 2.04946 -0.00000 0.00000 -0.00000 -0.00000 2.04946 R30 2.57046 0.00000 0.00000 0.00000 0.00000 2.57046 R31 2.61316 -0.00000 0.00000 -0.00000 -0.00000 2.61316 R32 2.04186 -0.00000 0.00000 -0.00000 -0.00000 2.04186 R33 2.63261 -0.00000 0.00000 0.00000 0.00000 2.63261 R34 2.03518 -0.00000 0.00000 -0.00000 -0.00000 2.03518 R35 2.77465 -0.00000 0.00000 -0.00000 -0.00000 2.77465 R36 2.64018 -0.00000 0.00000 -0.00000 -0.00000 2.64018 R37 2.64122 -0.00000 0.00000 0.00000 0.00000 2.64122 R38 2.61167 0.00000 0.00000 0.00000 0.00000 2.61167 R39 2.04217 -0.00000 0.00000 -0.00000 -0.00000 2.04217 R40 2.64088 0.00000 0.00000 0.00000 0.00000 2.64088 R41 2.04100 0.00000 0.00000 0.00000 0.00000 2.04100 R42 2.64127 0.00000 0.00000 0.00000 0.00000 2.64127 R43 2.69881 0.00000 0.00000 0.00000 0.00000 2.69881 R44 2.61109 0.00000 0.00000 0.00000 0.00000 2.61109 R45 2.04124 0.00000 0.00000 -0.00000 -0.00000 2.04124 R46 2.04053 -0.00000 0.00000 -0.00000 -0.00000 2.04053 A1 1.55286 0.00000 0.00000 0.00000 0.00000 1.55286 A2 1.89948 -0.00000 0.00000 -0.00000 -0.00000 1.89948 A3 1.78828 0.00000 0.00000 0.00000 0.00000 1.78828 A4 1.78391 0.00000 0.00000 0.00000 0.00000 1.78391 A5 1.91521 -0.00000 0.00000 -0.00000 -0.00000 1.91521 A6 2.10281 0.00000 0.00000 -0.00000 -0.00000 2.10281 A7 2.25650 -0.00000 0.00000 0.00000 0.00000 2.25650 A8 1.95894 0.00000 0.00000 0.00000 0.00000 1.95894 A9 2.01197 -0.00000 0.00000 -0.00000 -0.00000 2.01197 A10 2.15007 0.00000 0.00000 0.00000 0.00000 2.15007 A11 2.12112 0.00000 0.00000 0.00000 0.00000 2.12112 A12 1.92524 -0.00000 0.00000 -0.00000 -0.00000 1.92524 A13 2.21875 0.00000 0.00000 -0.00000 -0.00000 2.21875 A14 2.13919 0.00000 0.00000 0.00000 0.00000 2.13919 A15 1.93450 0.00000 0.00000 0.00000 0.00000 1.93450 A16 1.87756 -0.00000 0.00000 -0.00000 -0.00000 1.87756 A17 1.91910 -0.00000 0.00000 0.00000 0.00000 1.91910 A18 1.92570 -0.00000 0.00000 -0.00000 -0.00000 1.92570 A19 1.88581 -0.00000 0.00000 -0.00000 -0.00000 1.88581 A20 1.92151 0.00000 0.00000 0.00000 0.00000 1.92151 A21 1.83263 -0.00000 0.00000 -0.00000 -0.00000 1.83263 A22 1.94308 0.00000 0.00000 0.00000 0.00000 1.94308 A23 1.95931 -0.00000 0.00000 -0.00000 -0.00000 1.95931 A24 1.91532 -0.00000 0.00000 -0.00000 -0.00000 1.91532 A25 1.97051 -0.00000 0.00000 -0.00000 -0.00000 1.97051 A26 1.84494 0.00000 0.00000 0.00000 0.00000 1.84495 A27 2.09276 0.00000 0.00000 0.00000 0.00000 2.09276 A28 2.11351 -0.00000 0.00000 0.00000 0.00000 2.11351 A29 2.07288 -0.00000 0.00000 -0.00000 -0.00000 2.07288 A30 2.07531 0.00000 0.00000 0.00000 0.00000 2.07531 A31 2.13493 -0.00000 0.00000 -0.00000 -0.00000 2.13493 A32 2.07045 -0.00000 0.00000 0.00000 0.00000 2.07045 A33 2.06678 -0.00000 0.00000 -0.00000 -0.00000 2.06678 A34 2.08972 -0.00000 0.00000 -0.00000 -0.00000 2.08972 A35 2.12474 0.00000 0.00000 0.00000 0.00000 2.12474 A36 2.05626 -0.00000 0.00000 -0.00000 -0.00000 2.05626 A37 2.07205 0.00000 0.00000 0.00000 0.00000 2.07205 A38 2.15264 0.00000 0.00000 0.00000 0.00000 2.15264 A39 2.11738 -0.00000 0.00000 -0.00000 -0.00000 2.11738 A40 2.05698 -0.00000 0.00000 0.00000 0.00000 2.05698 A41 2.11133 -0.00000 0.00000 -0.00000 -0.00000 2.11133 A42 2.11337 0.00000 0.00000 0.00000 0.00000 2.11337 A43 2.22921 0.00000 0.00000 -0.00000 -0.00000 2.22921 A44 2.04357 0.00000 0.00000 0.00000 0.00000 2.04357 A45 2.01020 -0.00000 0.00000 -0.00000 -0.00000 2.01020 A46 1.96628 -0.00000 0.00000 -0.00000 -0.00000 1.96628 A47 2.19193 0.00000 0.00000 0.00000 0.00000 2.19193 A48 2.12377 0.00000 0.00000 -0.00000 -0.00000 2.12377 A49 1.94758 0.00000 0.00000 0.00000 0.00000 1.94758 A50 2.10236 -0.00000 0.00000 -0.00000 -0.00000 2.10236 A51 2.23321 -0.00000 0.00000 0.00000 0.00000 2.23321 A52 1.99908 0.00000 0.00000 -0.00000 -0.00000 1.99908 A53 2.09328 0.00000 0.00000 -0.00000 -0.00000 2.09328 A54 2.19076 -0.00000 0.00000 0.00000 0.00000 2.19076 A55 2.12246 -0.00000 0.00000 0.00000 0.00000 2.12246 A56 2.08037 0.00000 0.00000 -0.00000 -0.00000 2.08037 A57 2.08036 0.00000 0.00000 -0.00000 -0.00000 2.08036 A58 2.10554 0.00000 0.00000 0.00000 0.00000 2.10554 A59 2.10442 -0.00000 0.00000 0.00000 0.00000 2.10442 A60 2.07321 -0.00000 0.00000 -0.00000 -0.00000 2.07321 A61 2.08986 -0.00000 0.00000 0.00000 0.00000 2.08986 A62 2.10170 0.00000 0.00000 -0.00000 -0.00000 2.10170 A63 2.09162 -0.00000 0.00000 -0.00000 -0.00000 2.09162 A64 2.09527 -0.00000 0.00000 -0.00000 -0.00000 2.09527 A65 2.09238 0.00000 0.00000 0.00000 0.00000 2.09238 A66 2.09554 0.00000 0.00000 0.00000 0.00000 2.09554 A67 2.09022 -0.00000 0.00000 0.00000 0.00000 2.09022 A68 2.09117 0.00000 0.00000 -0.00000 -0.00000 2.09117 A69 2.10179 0.00000 0.00000 0.00000 0.00000 2.10179 A70 2.10512 0.00000 0.00000 0.00000 0.00000 2.10512 A71 2.07568 -0.00000 0.00000 -0.00000 -0.00000 2.07568 A72 2.10239 -0.00000 0.00000 -0.00000 -0.00000 2.10239 A73 3.14039 -0.00000 0.00000 -0.00000 -0.00000 3.14039 A74 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D1 -0.00331 0.00000 0.00000 0.00000 0.00000 -0.00331 D2 3.08612 -0.00000 0.00000 -0.00000 -0.00000 3.08612 D3 -0.00231 -0.00000 0.00000 0.00000 0.00000 -0.00231 D4 3.13036 0.00000 0.00000 0.00001 0.00001 3.13036 D5 -2.86311 -0.00000 0.00000 -0.00000 -0.00000 -2.86312 D6 -0.79163 -0.00000 0.00000 -0.00001 -0.00001 -0.79163 D7 1.27285 0.00000 0.00000 -0.00000 -0.00000 1.27285 D8 0.00408 -0.00000 0.00000 -0.00000 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-3.08352 0.00000 0.00000 0.00000 0.00000 -3.08352 D28 -0.01022 -0.00000 0.00000 0.00000 0.00000 -0.01022 D29 -3.14069 -0.00000 0.00000 -0.00000 -0.00000 -3.14069 D30 1.21083 0.00000 0.00000 -0.00000 -0.00000 1.21083 D31 -0.87924 -0.00000 0.00000 -0.00000 -0.00000 -0.87924 D32 -2.93236 -0.00000 0.00000 -0.00000 -0.00000 -2.93236 D33 -2.99446 0.00000 0.00000 -0.00000 -0.00000 -2.99446 D34 1.19865 0.00000 0.00000 -0.00000 -0.00000 1.19865 D35 -0.85446 -0.00000 0.00000 -0.00000 -0.00000 -0.85447 D36 -0.89297 0.00000 0.00000 -0.00000 -0.00000 -0.89297 D37 -2.98304 -0.00000 0.00000 -0.00000 -0.00000 -2.98305 D38 1.24702 -0.00000 0.00000 -0.00001 -0.00001 1.24702 D39 -0.07081 -0.00000 0.00000 -0.00001 -0.00001 -0.07082 D40 -3.11477 0.00000 0.00000 -0.00000 -0.00000 -3.11477 D41 1.95042 -0.00000 0.00000 -0.00001 -0.00001 1.95042 D42 -1.09354 0.00000 0.00000 -0.00000 -0.00000 -1.09354 D43 -2.20288 -0.00000 0.00000 -0.00001 -0.00001 -2.20289 D44 1.03634 -0.00000 0.00000 -0.00001 -0.00001 1.03634 D45 0.08881 -0.00000 0.00000 0.00001 0.00001 0.08882 D46 -3.02963 -0.00000 0.00000 0.00000 0.00000 -3.02962 D47 -1.97871 0.00000 0.00000 0.00001 0.00001 -1.97870 D48 1.18603 -0.00000 0.00000 0.00001 0.00001 1.18604 D49 2.21044 0.00000 0.00000 0.00001 0.00001 2.21045 D50 -0.90800 -0.00000 0.00000 0.00001 0.00001 -0.90800 D51 -3.07612 0.00000 0.00000 0.00000 0.00000 -3.07612 D52 -0.01163 0.00000 0.00000 0.00000 0.00000 -0.01163 D53 -0.02989 0.00000 0.00000 -0.00000 -0.00000 -0.02989 D54 3.03459 -0.00000 0.00000 0.00000 0.00000 3.03459 D55 0.05172 -0.00000 0.00000 -0.00000 -0.00000 0.05172 D56 3.13505 -0.00000 0.00000 -0.00000 -0.00000 3.13505 D57 -2.99332 0.00000 0.00000 -0.00000 -0.00000 -2.99332 D58 0.09000 -0.00000 0.00000 -0.00000 -0.00000 0.09000 D59 3.13999 -0.00000 0.00000 0.00000 0.00000 3.13999 D60 -0.06866 0.00000 0.00000 0.00000 0.00000 -0.06866 D61 0.07263 0.00000 0.00000 -0.00000 -0.00000 0.07263 D62 -3.13603 0.00000 0.00000 0.00000 0.00000 -3.13603 D63 -3.10264 0.00000 0.00000 -0.00000 -0.00000 -3.10264 D64 0.10829 -0.00000 0.00000 -0.00000 -0.00000 0.10828 D65 0.10687 -0.00000 0.00000 -0.00000 -0.00000 0.10687 D66 -2.96538 -0.00000 0.00000 -0.00000 -0.00000 -2.96539 D67 -0.04617 0.00000 0.00000 0.00000 0.00000 -0.04617 D68 3.02264 0.00000 0.00000 0.00000 0.00000 3.02264 D69 3.03001 -0.00000 0.00000 -0.00000 -0.00000 3.03001 D70 -0.05150 0.00000 0.00000 0.00000 0.00000 -0.05150 D71 0.09394 -0.00000 0.00000 -0.00001 -0.00001 0.09394 D72 -3.10422 -0.00000 0.00000 -0.00001 -0.00001 -3.10423 D73 -3.07043 0.00000 0.00000 0.00000 0.00000 -3.07043 D74 0.01459 -0.00000 0.00000 -0.00000 -0.00000 0.01459 D75 0.00762 0.00000 0.00000 -0.00000 -0.00000 0.00762 D76 3.13737 0.00000 0.00000 0.00000 0.00000 3.13738 D77 -3.12421 -0.00000 0.00000 -0.00001 -0.00001 -3.12421 D78 0.00554 0.00000 0.00000 -0.00000 -0.00000 0.00554 D79 -3.06105 0.00000 0.00000 -0.00003 -0.00003 -3.06108 D80 0.08039 -0.00000 0.00000 -0.00003 -0.00003 0.08036 D81 0.09297 -0.00000 0.00000 -0.00004 -0.00004 0.09294 D82 -3.04877 -0.00000 0.00000 -0.00004 -0.00004 -3.04881 D83 -3.13844 -0.00000 0.00000 -0.00000 -0.00000 -3.13844 D84 0.01037 -0.00000 0.00000 -0.00000 -0.00000 0.01037 D85 0.00331 0.00000 0.00000 -0.00000 -0.00000 0.00330 D86 -3.13107 0.00000 0.00000 -0.00000 -0.00000 -3.13107 D87 3.13867 0.00000 0.00000 0.00000 0.00000 3.13867 D88 -0.00176 0.00000 0.00000 0.00000 0.00000 -0.00176 D89 -0.00307 0.00000 0.00000 0.00000 0.00000 -0.00307 D90 3.13969 -0.00000 0.00000 0.00000 0.00000 3.13969 D91 -0.00119 -0.00000 0.00000 0.00000 0.00000 -0.00119 D92 -3.14033 0.00000 0.00000 -0.00000 -0.00000 -3.14033 D93 3.13331 -0.00000 0.00000 0.00000 0.00000 3.13331 D94 -0.00583 -0.00000 0.00000 0.00000 0.00000 -0.00583 D95 -0.00119 0.00000 0.00000 0.00000 0.00000 -0.00119 D96 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 D97 3.13796 -0.00000 0.00000 0.00000 0.00000 3.13796 D98 -0.00250 0.00000 0.00000 0.00000 0.00000 -0.00250 D99 0.00142 0.00000 0.00000 -0.00000 -0.00000 0.00142 D100 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D101 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D102 -0.00054 -0.00000 0.00000 -0.00000 -0.00000 -0.00054 D103 0.00073 -0.00000 0.00000 -0.00000 -0.00000 0.00073 D104 3.14114 0.00000 0.00000 0.00000 0.00000 3.14114 D105 -3.14003 -0.00000 0.00000 -0.00000 -0.00000 -3.14003 D106 0.00038 0.00000 0.00000 -0.00000 -0.00000 0.00038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000128 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-6.611095D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230420 5.330085 7.763597 2 9 0 -0.203569 7.355422 1.467800 3 9 0 3.054918 10.102383 4.835541 4 8 0 2.795739 5.892483 5.092401 5 1 0 1.848580 5.713661 5.056488 6 7 0 4.825385 6.250013 1.486290 7 7 0 4.794779 8.246448 2.543007 8 7 0 4.713261 7.233246 3.433535 9 7 0 1.924298 7.702738 8.770838 10 7 0 -0.168158 9.200034 15.905349 11 6 0 4.864263 7.603940 1.395713 12 6 0 4.719674 6.055156 2.783244 13 6 0 4.478079 7.503274 4.826043 14 6 0 2.992684 7.285283 5.184377 15 6 0 2.086289 8.055939 4.170260 16 6 0 1.291249 7.347091 3.270541 17 6 0 0.557318 8.048028 2.330689 18 6 0 0.529600 9.442638 2.312407 19 6 0 1.357710 10.111252 3.179550 20 6 0 2.140990 9.441472 4.067292 21 6 0 2.641600 7.810413 6.510100 22 6 0 2.259309 7.094470 7.629692 23 6 0 1.765550 5.490817 9.380488 24 6 0 1.654976 6.829082 9.751420 25 6 0 1.266451 7.316552 11.080810 26 6 0 1.070447 6.442315 12.152841 27 6 0 0.701229 6.922703 13.394986 28 6 0 0.523260 8.296110 13.582263 29 6 0 0.719733 9.179047 12.516719 30 6 0 1.088522 8.688659 11.278702 31 6 0 0.141678 8.795876 14.864540 32 1 0 4.952250 8.129954 0.460014 33 1 0 4.647789 5.110998 3.294416 34 1 0 1.281016 6.268619 3.235128 35 1 0 -0.185318 9.941255 1.667062 36 1 0 2.660948 8.883479 6.635184 37 1 0 1.585636 4.618594 9.986067 38 1 0 1.211383 5.378262 12.027255 39 1 0 0.551789 6.243772 14.221562 40 1 0 0.581662 10.239934 12.665851 41 1 0 1.242876 9.360578 10.447636 42 1 0 4.763414 8.531827 5.012638 43 1 0 5.075292 6.832103 5.440663 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.047224 0.000000 3 F 5.659341 5.431870 0.000000 4 O 2.787681 4.926843 4.225684 0.000000 5 H 2.760683 4.448076 4.556857 0.964561 0.000000 6 N 6.854538 5.149044 5.403035 4.153471 4.679247 7 N 6.506587 5.189748 3.424518 4.004587 4.627384 8 N 5.341906 5.296628 3.598287 2.868165 3.626226 9 N 2.595714 7.614645 4.745857 4.191340 4.214090 10 N 9.328334 14.554954 11.564736 11.689501 11.572373 11 C 7.256548 5.074434 4.620429 4.568739 5.105759 12 C 5.614805 5.259222 4.833568 3.010015 3.677967 13 C 4.289982 5.763461 2.963249 2.344325 3.189057 14 C 3.325090 4.902438 2.839298 1.409658 1.948159 15 C 4.512553 3.610743 2.359825 2.456462 2.515586 16 C 5.013772 2.341886 3.626484 2.774625 2.483609 17 C 6.301030 1.342844 4.090558 4.157398 3.814002 18 C 7.037142 2.367988 3.630247 5.046519 4.814038 19 C 6.680919 3.600317 2.371265 4.850251 4.806522 20 C 5.529392 4.075037 1.364651 3.751649 3.867892 21 C 2.809333 5.807478 2.868468 2.389997 2.671748 22 C 1.769695 6.640992 4.181844 2.858386 2.949018 23 C 1.690052 8.364498 6.601936 4.428354 4.330535 24 C 2.555302 8.505857 6.069614 4.887230 4.829496 25 C 3.984870 9.724836 7.068441 6.342534 6.261037 26 C 4.674190 10.799398 8.418855 7.288948 7.175977 27 C 6.048752 11.969281 9.429439 8.624456 8.503455 28 C 6.750450 12.172650 9.283161 9.111495 9.006351 29 C 6.299909 11.236401 8.081221 8.380441 8.302905 30 C 4.993988 9.985030 6.883289 7.000251 6.938605 31 C 8.173000 13.478381 10.524958 10.534155 10.421681 32 H 8.281906 5.310179 5.160967 5.578156 6.049696 33 H 5.085789 5.648862 5.461339 2.696953 3.362094 34 H 4.721150 2.551193 4.517277 2.425970 1.986822 35 H 8.016634 2.593563 4.534793 6.083765 5.787702 36 H 3.753036 6.102645 2.208995 3.368145 3.633176 37 H 2.421020 9.124274 7.665420 5.199530 5.056586 38 H 4.384009 10.835744 8.799812 7.132097 7.007860 39 H 6.734830 12.824382 10.452364 9.407459 9.271529 40 H 7.131417 11.590227 8.212775 9.008863 8.943972 41 H 4.942083 9.313985 5.943853 6.566400 6.536922 42 H 4.922904 6.214558 2.327438 3.293059 4.054656 43 H 3.968045 6.627509 3.891377 2.490086 3.436593 6 7 8 9 10 6 N 0.000000 7 N 2.259058 0.000000 8 N 2.184281 1.351394 0.000000 9 N 7.974419 6.879038 6.040326 0.000000 10 N 15.541794 14.286086 13.536715 7.584294 0.000000 11 C 1.357510 1.316787 2.076761 7.940127 15.440282 12 C 1.315764 2.205701 1.345666 6.810281 14.351683 13 C 3.584025 2.421747 1.437812 4.703508 12.133323 14 C 4.255164 3.338895 2.455309 3.765424 11.340037 15 C 4.238834 3.165465 2.849662 4.616959 12.004324 16 C 4.108193 3.689562 3.427783 5.548018 12.853079 17 C 4.707682 4.247414 4.376301 6.592676 13.642758 18 C 5.415634 4.435741 4.862238 6.832552 13.613002 19 C 5.459036 3.961833 4.427997 6.114283 12.849302 20 C 4.904382 3.285441 3.448839 5.019312 12.063583 21 C 5.695826 4.534770 3.753685 2.374247 9.904367 22 C 6.711128 5.799140 4.863010 1.335828 8.877641 23 C 8.500432 7.969999 6.862311 2.299885 7.750569 24 C 8.871257 7.989275 7.030798 1.340654 6.842227 25 C 10.288748 9.284820 8.388578 2.432668 5.374178 26 C 11.309812 10.463004 9.482719 3.708865 4.818763 27 C 12.620548 11.673684 10.743526 4.846349 3.499142 28 C 13.000283 11.836956 11.030978 5.046268 2.586864 29 C 12.128725 10.814373 10.111312 4.202629 3.503085 30 C 10.761156 9.499698 8.763766 2.821337 4.821474 31 C 14.401253 13.182313 12.410038 6.442506 1.158718 32 H 2.145581 2.092183 3.114969 8.855552 16.307116 33 H 2.144345 3.227579 2.127810 6.642719 14.104935 34 H 3.952383 4.091133 3.570739 5.754528 13.085405 35 H 6.226162 5.333012 5.869397 7.741128 14.257577 36 H 6.175034 4.658858 4.145578 2.549081 9.697422 37 H 9.241413 8.880263 7.717132 3.332180 7.687866 38 H 11.177339 10.536516 9.463410 4.063950 5.616822 39 H 13.433198 12.585798 11.605103 5.807130 3.477492 40 H 12.606000 11.144340 10.552059 4.838508 3.483959 41 H 10.139808 8.737303 8.109669 2.454469 5.639452 42 H 4.200672 2.486263 2.045090 4.782471 11.975728 43 H 4.004791 3.236583 2.078591 4.666565 11.941965 11 12 13 14 15 11 C 0.000000 12 C 2.084437 0.000000 13 C 3.453467 2.515640 0.000000 14 C 4.237726 3.203302 1.543477 0.000000 15 C 3.952158 3.586317 2.540896 1.563297 0.000000 16 C 4.043189 3.696032 3.549628 2.561536 1.394291 17 C 4.429579 4.636977 4.679307 3.828358 2.392036 18 C 4.796920 5.408645 5.066555 4.355362 2.792460 19 C 4.665255 5.283160 4.387390 3.831263 2.395130 20 C 4.234392 4.445844 3.129584 2.573405 1.390431 21 C 5.580306 4.613976 2.510585 1.468525 2.417335 22 C 6.775532 5.533681 3.598681 2.560042 3.594722 23 C 8.821788 7.250446 5.670165 4.725814 5.816288 24 C 8.984307 7.651589 5.716973 4.780739 5.730669 25 C 10.335760 9.075542 7.033600 6.144004 6.998180 26 C 11.465523 10.062609 8.149819 7.277711 8.207151 27 C 12.719178 11.380229 9.382348 8.532077 9.396712 28 C 12.955131 11.800449 9.640569 8.811602 9.543927 29 C 11.972253 10.977192 8.722377 7.906699 8.531836 30 C 10.635145 9.606946 7.384514 6.537285 7.205958 31 C 14.322458 13.207093 11.011203 10.203709 10.894798 32 H 1.077018 3.123505 4.436190 5.183915 4.688831 33 H 3.141129 1.076057 2.845640 3.322475 4.000133 34 H 4.243369 3.474786 3.778438 2.786214 2.171969 35 H 5.570902 6.356617 6.137604 5.433727 3.870479 36 H 5.826137 5.203384 2.912031 2.183832 2.662876 37 H 9.667258 7.985397 6.581296 5.669854 6.774187 38 H 11.459793 9.910501 8.188066 7.323574 8.346723 39 H 13.599628 12.175465 10.260500 9.418780 10.327986 40 H 12.341197 11.502236 9.172457 8.397348 8.899933 41 H 9.906439 9.041949 6.746734 5.922042 6.466752 42 H 3.735410 3.332568 1.083584 2.172291 2.846589 43 H 4.123334 2.791413 1.088527 2.146697 3.470712 16 17 18 19 20 16 C 0.000000 17 C 1.383218 0.000000 18 C 2.426819 1.395005 0.000000 19 C 2.766458 2.370251 1.372862 0.000000 20 C 2.396520 2.732306 2.382478 1.360228 0.000000 21 C 3.540178 4.676342 4.974468 4.246740 2.979643 22 C 4.472488 5.646723 6.064594 5.451387 4.267682 23 C 6.403294 7.595974 8.191596 7.743797 6.631643 24 C 6.511715 7.599865 7.964677 7.351904 6.274560 25 C 7.810368 8.809231 9.052518 8.381443 7.380348 26 C 8.930993 9.965756 10.301874 9.698638 8.690058 27 C 10.150499 11.122308 11.366754 10.721611 9.768469 28 C 10.383741 11.254361 11.328029 10.592804 9.719238 29 C 9.443225 10.249916 10.209486 9.405251 8.572143 30 C 8.122287 8.986631 9.015284 8.227546 7.326585 31 C 11.740583 12.563019 12.574769 11.821503 10.999754 32 H 4.681332 4.777192 4.971351 4.923630 4.757701 33 H 4.033242 5.127072 6.056973 5.986682 5.063041 34 H 1.079101 2.123216 3.389754 3.843800 3.391025 35 H 3.388375 2.139210 1.084526 2.167361 3.379733 36 H 3.944285 4.863324 4.851980 3.891949 2.678765 37 H 7.254630 8.451229 9.125332 8.749282 7.655095 38 H 8.975673 10.078633 10.552832 10.035163 8.985258 39 H 11.031272 12.026979 12.331310 11.727444 10.763830 40 H 9.856161 10.565066 10.384229 9.518861 8.775207 41 H 7.454339 8.250916 8.166851 7.307652 6.443752 42 H 4.061333 5.011802 5.103528 4.177752 2.932275 43 H 4.392450 5.618052 6.104440 5.448474 4.159938 21 22 23 24 25 21 C 0.000000 22 C 1.382826 0.000000 23 C 3.793035 2.425034 0.000000 24 C 3.527406 2.222022 1.393115 0.000000 25 C 4.798575 3.597958 2.544308 1.468283 0.000000 26 C 6.015043 4.722031 3.012384 2.501616 1.397126 27 C 7.207962 5.974591 4.393093 3.767489 2.414540 28 C 7.398565 6.315926 5.202679 4.255386 2.787317 29 C 6.453386 5.531617 4.953051 3.747518 2.414461 30 C 5.091457 4.150597 3.779917 2.472142 1.397675 31 C 8.775956 7.728012 6.605694 5.683515 4.215462 32 H 6.484193 7.728418 9.833360 9.944573 11.271559 33 H 4.653199 5.332318 6.744764 7.321314 8.770738 34 H 3.867010 4.577257 6.213309 6.551033 7.915372 35 H 5.998914 7.045093 9.116426 8.856024 9.880048 36 H 1.080505 2.085884 4.455175 3.865676 4.915635 37 H 4.835816 3.483720 1.076972 2.223989 2.929048 38 H 6.196763 4.835502 2.706500 2.735155 2.157721 39 H 8.141763 6.862365 5.047390 4.641311 3.394985 40 H 6.931030 6.170198 5.894854 4.613006 3.395210 41 H 4.456863 3.756220 4.048091 2.657633 2.139977 42 H 2.695352 3.896859 6.108441 5.917582 7.108330 43 H 2.832604 3.576373 5.317487 5.502835 6.822992 26 27 28 29 30 26 C 0.000000 27 C 1.382035 0.000000 28 C 2.404001 1.397495 0.000000 29 C 2.783004 2.421319 1.397700 0.000000 30 C 2.410499 2.783389 2.404165 1.381727 0.000000 31 C 3.708797 2.445703 1.428147 2.448108 3.710288 32 H 12.435382 13.669022 13.850524 12.821035 11.501503 33 H 9.645801 10.994504 11.532410 10.818018 9.445468 34 H 8.921890 10.197387 10.571099 9.743385 8.401949 35 H 11.125246 12.142562 12.049091 10.913987 9.776262 36 H 6.239672 7.306166 7.292230 6.200655 4.906397 37 H 2.878591 4.208542 5.252180 5.286939 4.299239 38 H 1.080668 2.125146 3.377189 3.863581 3.396197 39 H 2.141969 1.080049 2.149792 3.398608 3.863415 40 H 3.863159 3.398522 2.149807 1.080178 2.141855 41 H 3.384333 3.863093 3.387746 2.141899 1.079801 42 H 8.305815 9.452745 9.564149 8.548770 7.265878 43 H 7.825858 9.078100 9.441926 8.634211 7.309161 31 32 33 34 35 31 C 0.000000 32 H 15.201165 0.000000 33 H 12.951877 4.152184 0.000000 34 H 11.955264 4.964251 3.560725 0.000000 35 H 13.251122 5.579640 7.024143 4.254083 0.000000 36 H 8.606781 6.629525 5.416630 4.505784 5.822573 37 H 6.582871 10.696235 7.375462 6.956333 10.033586 38 H 4.568866 12.464629 9.388439 8.837369 11.406370 39 H 2.663615 14.570585 11.724457 11.010637 13.108400 40 H 2.667043 13.135316 11.430799 10.256656 11.029543 41 H 4.586999 10.725041 8.990045 7.847416 8.914898 42 H 10.885317 4.574227 3.829846 4.517604 6.137533 43 H 10.816950 5.148439 2.784122 4.424752 7.181985 36 37 38 39 40 36 H 0.000000 37 H 5.529372 0.000000 38 H 6.592587 2.209889 0.000000 39 H 8.304801 4.652898 2.449317 0.000000 40 H 6.521683 6.307826 4.943704 4.288407 0.000000 41 H 4.095527 4.776708 4.284276 4.943136 2.476075 42 H 2.678933 7.081431 8.471525 10.381582 8.886864 43 H 3.385865 6.143128 7.773457 9.895069 9.165663 41 42 43 41 H 0.000000 42 H 6.528416 0.000000 43 H 6.793407 1.780319 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3366380 0.0584630 0.0557306 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.4819217886 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.4466758123 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-47478.chk" B after Tr= 0.000017 -0.000011 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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2482. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 1765 237. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 565. Iteration 1 A^-1*A deviation from orthogonality is 1.79D-15 for 2470 2412. Error on total polarization charges = 0.00602 SCF Done: E(RPW6B95D3) = -1756.79213802 A.U. after 5 cycles NFock= 5 Conv=0.35D-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 -0.000000583 -0.000000090 -0.000000220 2 9 -0.000000974 0.000001141 0.000000410 3 9 0.000000389 -0.000000170 -0.000000016 4 8 -0.000000867 -0.000000044 -0.000000268 5 1 -0.000000952 0.000000201 -0.000000102 6 7 -0.000001337 -0.000000444 -0.000000541 7 7 -0.000000505 -0.000000542 -0.000000383 8 7 -0.000000751 -0.000000567 -0.000000423 9 7 0.000000289 0.000000002 -0.000000037 10 7 0.000002016 0.000000126 0.000000471 11 6 -0.000000947 -0.000000530 -0.000000427 12 6 -0.000001169 -0.000000486 -0.000000556 13 6 -0.000000372 -0.000000567 -0.000000419 14 6 -0.000000293 -0.000000207 -0.000000094 15 6 -0.000000336 0.000000254 0.000000026 16 6 -0.000000730 0.000000485 0.000000117 17 6 -0.000000619 0.000000693 0.000000279 18 6 -0.000000140 0.000000914 0.000000427 19 6 0.000000196 0.000000444 0.000000360 20 6 0.000000162 0.000000304 0.000000115 21 6 0.000000020 -0.000000097 -0.000000132 22 6 0.000000051 -0.000000109 0.000000045 23 6 -0.000000237 -0.000000072 -0.000000096 24 6 0.000000298 -0.000000012 0.000000063 25 6 0.000000613 0.000000054 0.000000136 26 6 0.000000511 -0.000000010 0.000000155 27 6 0.000000895 0.000000048 0.000000216 28 6 0.000001356 0.000000064 0.000000311 29 6 0.000001446 0.000000051 0.000000340 30 6 0.000001069 0.000000063 0.000000270 31 6 0.000001723 0.000000095 0.000000437 32 1 -0.000000924 -0.000000453 -0.000000419 33 1 -0.000001407 -0.000000569 -0.000000573 34 1 -0.000001035 0.000000526 0.000000076 35 1 -0.000000165 0.000001116 0.000000554 36 1 0.000000359 -0.000000131 -0.000000004 37 1 -0.000000463 -0.000000068 -0.000000087 38 1 0.000000161 -0.000000071 0.000000009 39 1 0.000000805 0.000000015 0.000000176 40 1 0.000001795 0.000000113 0.000000442 41 1 0.000001141 0.000000049 0.000000275 42 1 0.000000001 -0.000000686 -0.000000371 43 1 -0.000000490 -0.000000830 -0.000000543 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002016 RMS 0.000000594 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000179 RMS 0.000000031 Search for a local minimum. Step number 149 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 149 DE= -2.73D-12 DEPred=-6.61D-12 R= 4.13D-01 Trust test= 4.13D-01 RLast= 7.88D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 0 0 0 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 0 0 0 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00118 0.00374 0.00562 0.00670 0.01092 Eigenvalues --- 0.01192 0.01448 0.01524 0.01620 0.01842 Eigenvalues --- 0.01854 0.01887 0.01987 0.02093 0.02122 Eigenvalues --- 0.02124 0.02156 0.02182 0.02189 0.02216 Eigenvalues --- 0.02229 0.02235 0.02254 0.02260 0.02309 Eigenvalues --- 0.02316 0.02379 0.02430 0.02508 0.02523 Eigenvalues --- 0.02589 0.03442 0.04340 0.05220 0.05444 Eigenvalues --- 0.05612 0.06220 0.06337 0.07063 0.07480 Eigenvalues --- 0.08066 0.08121 0.09301 0.12795 0.13340 Eigenvalues --- 0.15384 0.15740 0.15838 0.15917 0.15987 Eigenvalues --- 0.16002 0.16007 0.16011 0.16043 0.16127 Eigenvalues --- 0.16250 0.16658 0.19948 0.21680 0.22053 Eigenvalues --- 0.22840 0.23067 0.23343 0.23425 0.23656 Eigenvalues --- 0.23944 0.24360 0.24790 0.24909 0.24939 Eigenvalues --- 0.25208 0.25849 0.25875 0.26305 0.26692 Eigenvalues --- 0.27597 0.31336 0.33003 0.34352 0.34673 Eigenvalues --- 0.34937 0.35396 0.35500 0.35800 0.35862 Eigenvalues --- 0.35884 0.35951 0.35999 0.36098 0.36286 Eigenvalues --- 0.36454 0.36566 0.37041 0.38380 0.39857 Eigenvalues --- 0.40607 0.41202 0.41747 0.42306 0.43012 Eigenvalues --- 0.43751 0.44637 0.45067 0.46122 0.46270 Eigenvalues --- 0.46810 0.47257 0.47452 0.47828 0.49460 Eigenvalues --- 0.49959 0.51695 0.52344 0.52817 0.53536 Eigenvalues --- 0.53623 0.54434 0.54755 0.56347 0.57064 Eigenvalues --- 0.60987 0.67491 1.28703 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 149 148 147 146 145 144 143 142 141 140 RFO step: Lambda=-1.64249223D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.17850229D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002798 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34424 0.00000 0.00000 0.00000 0.00000 3.34424 R2 3.19374 0.00000 0.00000 0.00000 0.00000 3.19374 R3 2.53761 -0.00000 0.00000 -0.00000 -0.00000 2.53761 R4 2.57882 -0.00000 0.00000 -0.00000 -0.00000 2.57882 R5 1.82276 0.00000 0.00000 0.00000 0.00000 1.82276 R6 2.66387 0.00000 0.00000 -0.00000 -0.00000 2.66387 R7 2.56532 -0.00000 0.00000 -0.00000 -0.00000 2.56532 R8 2.48643 -0.00000 0.00000 -0.00000 -0.00000 2.48643 R9 2.55376 -0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48837 -0.00000 0.00000 -0.00000 -0.00000 2.48837 R11 2.54294 -0.00000 0.00000 -0.00000 -0.00000 2.54294 R12 2.71707 -0.00000 0.00000 -0.00000 -0.00000 2.71707 R13 2.52435 -0.00000 0.00000 -0.00000 -0.00000 2.52435 R14 2.53347 0.00000 0.00000 0.00000 0.00000 2.53347 R15 2.18966 -0.00000 0.00000 -0.00000 -0.00000 2.18966 R16 2.03527 -0.00000 0.00000 -0.00000 -0.00000 2.03527 R17 2.03345 0.00000 0.00000 0.00000 0.00000 2.03345 R18 2.91675 -0.00000 0.00000 -0.00000 -0.00000 2.91675 R19 2.04768 0.00000 0.00000 0.00000 0.00000 2.04768 R20 2.05702 0.00000 0.00000 0.00000 0.00000 2.05702 R21 2.95420 -0.00000 0.00000 0.00000 0.00000 2.95420 R22 2.77511 -0.00000 0.00000 -0.00000 -0.00000 2.77511 R23 2.63483 0.00000 0.00000 0.00000 0.00000 2.63483 R24 2.62753 0.00000 0.00000 0.00000 0.00000 2.62753 R25 2.61390 -0.00000 0.00000 -0.00000 -0.00000 2.61390 R26 2.03921 0.00000 0.00000 0.00000 0.00000 2.03921 R27 2.63618 0.00000 0.00000 0.00000 0.00000 2.63618 R28 2.59433 -0.00000 0.00000 -0.00000 -0.00000 2.59433 R29 2.04946 0.00000 0.00000 0.00000 0.00000 2.04946 R30 2.57046 -0.00000 0.00000 -0.00000 -0.00000 2.57046 R31 2.61316 0.00000 0.00000 0.00000 0.00000 2.61316 R32 2.04186 0.00000 0.00000 0.00000 0.00000 2.04186 R33 2.63261 0.00000 0.00000 -0.00000 -0.00000 2.63261 R34 2.03518 0.00000 0.00000 0.00000 0.00000 2.03518 R35 2.77465 0.00000 0.00000 -0.00000 -0.00000 2.77465 R36 2.64018 0.00000 0.00000 0.00000 0.00000 2.64018 R37 2.64122 0.00000 0.00000 -0.00000 -0.00000 2.64122 R38 2.61167 -0.00000 0.00000 -0.00000 -0.00000 2.61167 R39 2.04217 0.00000 0.00000 0.00000 0.00000 2.04217 R40 2.64088 -0.00000 0.00000 -0.00000 -0.00000 2.64088 R41 2.04100 -0.00000 0.00000 -0.00000 -0.00000 2.04100 R42 2.64127 -0.00000 0.00000 0.00000 0.00000 2.64127 R43 2.69881 -0.00000 0.00000 -0.00000 -0.00000 2.69881 R44 2.61109 -0.00000 0.00000 -0.00000 -0.00000 2.61109 R45 2.04124 0.00000 0.00000 0.00000 0.00000 2.04124 R46 2.04053 -0.00000 0.00000 0.00000 0.00000 2.04053 A1 1.55286 -0.00000 0.00000 -0.00000 -0.00000 1.55286 A2 1.89948 0.00000 0.00000 0.00000 0.00000 1.89948 A3 1.78828 -0.00000 0.00000 -0.00000 -0.00000 1.78828 A4 1.78391 -0.00000 0.00000 -0.00000 -0.00000 1.78391 A5 1.91521 0.00000 0.00000 0.00000 0.00000 1.91521 A6 2.10281 -0.00000 0.00000 0.00000 0.00000 2.10281 A7 2.25650 -0.00000 0.00000 -0.00000 -0.00000 2.25650 A8 1.95894 -0.00000 0.00000 -0.00000 -0.00000 1.95894 A9 2.01197 0.00000 0.00000 0.00000 0.00000 2.01197 A10 2.15007 -0.00000 0.00000 -0.00000 -0.00000 2.15007 A11 2.12112 -0.00000 0.00000 -0.00000 -0.00000 2.12112 A12 1.92524 -0.00000 0.00000 0.00000 0.00000 1.92524 A13 2.21875 0.00000 0.00000 0.00000 0.00000 2.21875 A14 2.13919 0.00000 0.00000 -0.00000 -0.00000 2.13919 A15 1.93450 -0.00000 0.00000 -0.00000 -0.00000 1.93450 A16 1.87756 0.00000 0.00000 0.00000 0.00000 1.87756 A17 1.91910 0.00000 0.00000 -0.00000 -0.00000 1.91910 A18 1.92570 0.00000 0.00000 0.00000 0.00000 1.92570 A19 1.88581 0.00000 0.00000 -0.00000 -0.00000 1.88581 A20 1.92151 -0.00000 0.00000 0.00000 0.00000 1.92151 A21 1.83263 -0.00000 0.00000 0.00000 0.00000 1.83263 A22 1.94308 -0.00000 0.00000 -0.00000 -0.00000 1.94308 A23 1.95931 0.00000 0.00000 0.00000 0.00000 1.95931 A24 1.91532 0.00000 0.00000 0.00000 0.00000 1.91532 A25 1.97051 0.00000 0.00000 0.00000 0.00000 1.97051 A26 1.84495 -0.00000 0.00000 -0.00000 -0.00000 1.84494 A27 2.09276 -0.00000 0.00000 -0.00000 -0.00000 2.09276 A28 2.11351 0.00000 0.00000 0.00000 0.00000 2.11351 A29 2.07288 0.00000 0.00000 0.00000 0.00000 2.07288 A30 2.07531 -0.00000 0.00000 -0.00000 -0.00000 2.07531 A31 2.13493 -0.00000 0.00000 0.00000 0.00000 2.13493 A32 2.07045 0.00000 0.00000 -0.00000 -0.00000 2.07045 A33 2.06678 0.00000 0.00000 0.00000 0.00000 2.06678 A34 2.08972 0.00000 0.00000 0.00000 0.00000 2.08972 A35 2.12474 -0.00000 0.00000 -0.00000 -0.00000 2.12474 A36 2.05626 0.00000 0.00000 0.00000 0.00000 2.05626 A37 2.07205 -0.00000 0.00000 -0.00000 -0.00000 2.07205 A38 2.15264 -0.00000 0.00000 -0.00000 -0.00000 2.15264 A39 2.11738 0.00000 0.00000 0.00000 0.00000 2.11738 A40 2.05698 0.00000 0.00000 0.00000 0.00000 2.05698 A41 2.11133 0.00000 0.00000 0.00000 0.00000 2.11133 A42 2.11337 -0.00000 0.00000 -0.00000 -0.00000 2.11337 A43 2.22921 -0.00000 0.00000 0.00000 0.00000 2.22921 A44 2.04357 -0.00000 0.00000 -0.00000 -0.00000 2.04357 A45 2.01020 0.00000 0.00000 0.00000 0.00000 2.01020 A46 1.96628 0.00000 0.00000 0.00000 0.00000 1.96628 A47 2.19193 -0.00000 0.00000 -0.00000 -0.00000 2.19193 A48 2.12377 -0.00000 0.00000 0.00000 0.00000 2.12377 A49 1.94758 -0.00000 0.00000 -0.00000 -0.00000 1.94758 A50 2.10236 0.00000 0.00000 0.00000 0.00000 2.10236 A51 2.23321 0.00000 0.00000 -0.00000 -0.00000 2.23321 A52 1.99908 -0.00000 0.00000 0.00000 0.00000 1.99908 A53 2.09328 -0.00000 0.00000 0.00000 0.00000 2.09328 A54 2.19076 0.00000 0.00000 -0.00000 -0.00000 2.19076 A55 2.12246 0.00000 0.00000 -0.00000 -0.00000 2.12246 A56 2.08037 -0.00000 0.00000 0.00000 0.00000 2.08037 A57 2.08036 -0.00000 0.00000 0.00000 0.00000 2.08036 A58 2.10554 -0.00000 0.00000 -0.00000 -0.00000 2.10554 A59 2.10442 0.00000 0.00000 -0.00000 -0.00000 2.10442 A60 2.07321 0.00000 0.00000 0.00000 0.00000 2.07321 A61 2.08986 -0.00000 0.00000 -0.00000 -0.00000 2.08986 A62 2.10170 -0.00000 0.00000 0.00000 0.00000 2.10170 A63 2.09162 0.00000 0.00000 0.00000 0.00000 2.09162 A64 2.09527 0.00000 0.00000 0.00000 0.00000 2.09527 A65 2.09238 -0.00000 0.00000 -0.00000 -0.00000 2.09238 A66 2.09554 -0.00000 0.00000 -0.00000 -0.00000 2.09554 A67 2.09022 0.00000 0.00000 -0.00000 -0.00000 2.09022 A68 2.09117 -0.00000 0.00000 -0.00000 -0.00000 2.09117 A69 2.10179 -0.00000 0.00000 0.00000 0.00000 2.10179 A70 2.10512 -0.00000 0.00000 -0.00000 -0.00000 2.10512 A71 2.07568 0.00000 0.00000 0.00000 0.00000 2.07568 A72 2.10239 -0.00000 0.00000 0.00000 0.00000 2.10239 A73 3.14039 0.00000 0.00000 0.00000 0.00000 3.14039 A74 3.14133 -0.00000 0.00000 -0.00000 -0.00000 3.14133 D1 -0.00331 -0.00000 0.00000 -0.00000 -0.00000 -0.00331 D2 3.08612 0.00000 0.00000 0.00000 0.00000 3.08612 D3 -0.00231 0.00000 0.00000 -0.00000 -0.00000 -0.00231 D4 3.13036 -0.00000 0.00000 -0.00001 -0.00001 3.13036 D5 -2.86312 0.00000 0.00000 0.00000 0.00000 -2.86311 D6 -0.79163 0.00000 0.00000 0.00000 0.00000 -0.79163 D7 1.27285 -0.00000 0.00000 0.00000 0.00000 1.27285 D8 0.00408 0.00000 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-3.04881 0.00000 0.00000 0.00005 0.00005 -3.04876 D83 -3.13844 0.00000 0.00000 0.00000 0.00000 -3.13844 D84 0.01037 0.00000 0.00000 0.00000 0.00000 0.01038 D85 0.00330 -0.00000 0.00000 0.00000 0.00000 0.00331 D86 -3.13107 -0.00000 0.00000 0.00000 0.00000 -3.13107 D87 3.13867 -0.00000 0.00000 -0.00000 -0.00000 3.13867 D88 -0.00176 -0.00000 0.00000 -0.00000 -0.00000 -0.00176 D89 -0.00307 -0.00000 0.00000 -0.00000 -0.00000 -0.00307 D90 3.13969 0.00000 0.00000 -0.00000 -0.00000 3.13969 D91 -0.00119 0.00000 0.00000 -0.00000 -0.00000 -0.00119 D92 -3.14033 -0.00000 0.00000 0.00000 0.00000 -3.14033 D93 3.13331 0.00000 0.00000 -0.00000 -0.00000 3.13330 D94 -0.00583 -0.00000 0.00000 -0.00000 -0.00000 -0.00583 D95 -0.00119 -0.00000 0.00000 -0.00000 -0.00000 -0.00119 D96 3.14154 -0.00000 0.00000 -0.00000 -0.00000 3.14154 D97 3.13796 0.00000 0.00000 -0.00000 -0.00000 3.13796 D98 -0.00250 -0.00000 0.00000 -0.00000 -0.00000 -0.00250 D99 0.00142 -0.00000 0.00000 0.00000 0.00000 0.00142 D100 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14100 D101 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D102 -0.00054 0.00000 0.00000 -0.00000 -0.00000 -0.00054 D103 0.00073 0.00000 0.00000 0.00000 0.00000 0.00073 D104 3.14114 -0.00000 0.00000 -0.00000 -0.00000 3.14114 D105 -3.14003 0.00000 0.00000 0.00000 0.00000 -3.14003 D106 0.00038 -0.00000 0.00000 0.00000 0.00000 0.00038 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 0.000028 0.000004 NO Predicted change in Energy=-7.075827D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230419 5.330082 7.763596 2 9 0 -0.203589 7.355445 1.467830 3 9 0 3.054952 10.102377 4.835542 4 8 0 2.795745 5.892480 5.092400 5 1 0 1.848584 5.713663 5.056489 6 7 0 4.825365 6.250007 1.486276 7 7 0 4.794780 8.246439 2.542999 8 7 0 4.713263 7.233235 3.433526 9 7 0 1.924314 7.702738 8.770838 10 7 0 -0.168189 9.200036 15.905336 11 6 0 4.864251 7.603934 1.395703 12 6 0 4.719663 6.055147 2.783231 13 6 0 4.478092 7.503261 4.826036 14 6 0 2.992699 7.285277 5.184378 15 6 0 2.086301 8.055942 4.170269 16 6 0 1.291247 7.347100 3.270557 17 6 0 0.557312 8.048043 2.330713 18 6 0 0.529604 9.442654 2.312433 19 6 0 1.357728 10.111261 3.179568 20 6 0 2.141012 9.441475 4.067302 21 6 0 2.641623 7.810409 6.510103 22 6 0 2.259324 7.094467 7.629693 23 6 0 1.765544 5.490817 9.380486 24 6 0 1.654982 6.829082 9.751419 25 6 0 1.266452 7.316554 11.080807 26 6 0 1.070485 6.442320 12.152848 27 6 0 0.701259 6.922709 13.394991 28 6 0 0.523245 8.296112 13.582255 29 6 0 0.719682 9.179045 12.516700 30 6 0 1.088480 8.688656 11.278687 31 6 0 0.141655 8.795878 14.864529 32 1 0 4.952233 8.129951 0.460004 33 1 0 4.647775 5.110988 3.294401 34 1 0 1.281005 6.268628 3.235143 35 1 0 -0.185318 9.941277 1.667098 36 1 0 2.660981 8.883474 6.635188 37 1 0 1.585615 4.618595 9.986063 38 1 0 1.211459 5.378271 12.027272 39 1 0 0.551848 6.243781 14.221575 40 1 0 0.581576 10.239928 12.665823 41 1 0 1.242805 9.360572 10.447613 42 1 0 4.763435 8.531811 5.012632 43 1 0 5.075305 6.832083 5.440649 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.047209 0.000000 3 F 5.659343 5.431870 0.000000 4 O 2.787683 4.926842 4.225684 0.000000 5 H 2.760682 4.448070 4.556858 0.964561 0.000000 6 N 6.854542 5.149049 5.403027 4.153469 4.679242 7 N 6.506591 5.189755 3.424508 4.004586 4.627381 8 N 5.341912 5.296633 3.598280 2.868164 3.626223 9 N 2.595714 7.614625 4.745859 4.191341 4.214089 10 N 9.328333 14.554908 11.564740 11.689501 11.572366 11 C 7.256551 5.074441 4.620419 4.568737 5.105753 12 C 5.614810 5.259226 4.833561 3.010014 3.677962 13 C 4.289989 5.763465 2.963246 2.344325 3.189057 14 C 3.325090 4.902439 2.839298 1.409658 1.948160 15 C 4.512547 3.610743 2.359825 2.456462 2.515584 16 C 5.013761 2.341886 3.626484 2.774625 2.483604 17 C 6.301018 1.342844 4.090558 4.157397 3.813996 18 C 7.037130 2.367988 3.630247 5.046518 4.814034 19 C 6.680911 3.600317 2.371265 4.850251 4.806520 20 C 5.529388 4.075037 1.364650 3.751648 3.867891 21 C 2.809333 5.807472 2.868470 2.389997 2.671750 22 C 1.769695 6.640979 4.181845 2.858388 2.949018 23 C 1.690052 8.364475 6.601938 4.428355 4.330532 24 C 2.555302 8.505832 6.069615 4.887231 4.829494 25 C 3.984870 9.724806 7.068443 6.342535 6.261034 26 C 4.674190 10.799383 8.418854 7.288949 7.175981 27 C 6.048752 11.969259 9.429440 8.624457 8.503456 28 C 6.750449 12.172610 9.283164 9.111496 9.006346 29 C 6.299908 11.236346 8.081227 8.380441 8.302894 30 C 4.993987 9.984979 6.883294 7.000250 6.938594 31 C 8.172999 13.478337 10.524962 10.534155 10.421675 32 H 8.281907 5.310186 5.160956 5.578154 6.049690 33 H 5.085796 5.648865 5.461334 2.696951 3.362089 34 H 4.721138 2.551192 4.517278 2.425969 1.986815 35 H 8.016620 2.593563 4.534792 6.083764 5.787698 36 H 3.753036 6.102640 2.208997 3.368145 3.633178 37 H 2.421021 9.124247 7.665422 5.199532 5.056582 38 H 4.384009 10.835746 8.799809 7.132098 7.007870 39 H 6.734830 12.824370 10.452364 9.407461 9.271534 40 H 7.131416 11.590159 8.212784 9.008862 8.943956 41 H 4.942082 9.313919 5.943862 6.566399 6.536905 42 H 4.922910 6.214563 2.327436 3.293059 4.054656 43 H 3.968056 6.627512 3.891376 2.490086 3.436593 6 7 8 9 10 6 N 0.000000 7 N 2.259058 0.000000 8 N 2.184281 1.351394 0.000000 9 N 7.974419 6.879038 6.040329 0.000000 10 N 15.541799 14.286093 13.536726 7.584295 0.000000 11 C 1.357510 1.316787 2.076760 7.940126 15.440286 12 C 1.315764 2.205701 1.345666 6.810285 14.351692 13 C 3.584025 2.421747 1.437812 4.703514 12.133337 14 C 4.255162 3.338894 2.455307 3.765424 11.340038 15 C 4.238831 3.165463 2.849661 4.616950 12.004311 16 C 4.108194 3.689566 3.427786 5.548004 12.853053 17 C 4.707683 4.247419 4.376304 6.592659 13.642721 18 C 5.415633 4.435743 4.862240 6.832534 13.612964 19 C 5.459032 3.961832 4.427996 6.114271 12.849277 20 C 4.904376 3.285437 3.448836 5.019305 12.063571 21 C 5.695824 4.534768 3.753685 2.374247 9.904368 22 C 6.711129 5.799141 4.863013 1.335828 8.877641 23 C 8.500436 7.970003 6.862318 2.299885 7.750568 24 C 8.871259 7.989277 7.030804 1.340654 6.842227 25 C 10.288751 9.284823 8.388585 2.432668 5.374177 26 C 11.309813 10.463002 9.482719 3.708863 4.818763 27 C 12.620549 11.673684 10.743528 4.846349 3.499142 28 C 13.000288 11.836961 11.030987 5.046268 2.586864 29 C 12.128732 10.814384 10.111327 4.202631 3.503085 30 C 10.761163 9.499708 8.763781 2.821340 4.821474 31 C 14.401258 13.182319 12.410048 6.442507 1.158718 32 H 2.145581 2.092183 3.114969 8.855550 16.307117 33 H 2.144345 3.227579 2.127810 6.642724 14.104946 34 H 3.952387 4.091139 3.570745 5.754515 13.085378 35 H 6.226164 5.333016 5.869400 7.741107 14.257530 36 H 6.175030 4.658854 4.145575 2.549082 9.697425 37 H 9.241420 8.880270 7.717141 3.332180 7.687863 38 H 11.177335 10.536508 9.463403 4.063947 5.616822 39 H 13.433198 12.585795 11.605102 5.807128 3.477492 40 H 12.606010 11.144355 10.552079 4.838511 3.483958 41 H 10.139817 8.737318 8.109689 2.454474 5.639452 42 H 4.200672 2.486263 2.045090 4.782477 11.975744 43 H 4.004790 3.236583 2.078591 4.666578 11.941989 11 12 13 14 15 11 C 0.000000 12 C 2.084437 0.000000 13 C 3.453467 2.515639 0.000000 14 C 4.237724 3.203300 1.543476 0.000000 15 C 3.952155 3.586314 2.540896 1.563297 0.000000 16 C 4.043191 3.696034 3.549631 2.561537 1.394291 17 C 4.429582 4.636979 4.679310 3.828358 2.392036 18 C 4.796920 5.408645 5.066557 4.355362 2.792459 19 C 4.665251 5.283158 4.387391 3.831263 2.395129 20 C 4.234386 4.445840 3.129584 2.573406 1.390431 21 C 5.580304 4.613975 2.510586 1.468524 2.417332 22 C 6.775532 5.533683 3.598686 2.560042 3.594716 23 C 8.821791 7.250453 5.670174 4.725814 5.816280 24 C 8.984308 7.651594 5.716981 4.780739 5.730660 25 C 10.335762 9.075549 7.033609 6.144004 6.998170 26 C 11.465521 10.062611 8.149820 7.277710 8.207145 27 C 12.719177 11.380232 9.382351 8.532076 9.396704 28 C 12.955134 11.800457 9.640582 8.811602 9.543915 29 C 11.972260 10.977204 8.722398 7.906701 8.531818 30 C 10.635151 9.606958 7.384534 6.537287 7.205941 31 C 14.322461 13.207101 11.011217 10.203709 10.894785 32 H 1.077018 3.123504 4.436190 5.183913 4.688828 33 H 3.141129 1.076057 2.845640 3.322473 4.000131 34 H 4.243374 3.474790 3.778442 2.786214 2.171969 35 H 5.570905 6.356619 6.137606 5.433727 3.870479 36 H 5.826133 5.203382 2.912030 2.183831 2.662873 37 H 9.667263 7.985407 6.581307 5.669855 6.774179 38 H 11.459787 9.910497 8.188057 7.323571 8.346722 39 H 13.599625 12.175466 10.260499 9.418778 10.327982 40 H 12.341206 11.502252 9.172484 8.397351 8.899912 41 H 9.906448 9.041965 6.746763 5.922045 6.466730 42 H 3.735411 3.332568 1.083584 2.172291 2.846591 43 H 4.123334 2.791412 1.088527 2.146697 3.470712 16 17 18 19 20 16 C 0.000000 17 C 1.383217 0.000000 18 C 2.426819 1.395005 0.000000 19 C 2.766458 2.370251 1.372861 0.000000 20 C 2.396520 2.732307 2.382478 1.360228 0.000000 21 C 3.540173 4.676337 4.974463 4.246737 2.979642 22 C 4.472478 5.646711 6.064583 5.451379 4.267678 23 C 6.403278 7.595955 8.191577 7.743785 6.631636 24 C 6.511698 7.599844 7.964656 7.351890 6.274553 25 C 7.810349 8.809206 9.052493 8.381425 7.380339 26 C 8.930983 9.965743 10.301861 9.698628 8.690053 27 C 10.150485 11.122291 11.366736 10.721599 9.768462 28 C 10.383717 11.254329 11.327996 10.592782 9.719227 29 C 9.443192 10.249872 10.209442 9.405220 8.572128 30 C 8.122255 8.986588 9.015241 8.227516 7.326570 31 C 11.740558 12.562984 12.574734 11.821479 10.999742 32 H 4.681333 4.777195 4.971351 4.923626 4.757694 33 H 4.033242 5.127073 6.056973 5.986679 5.063038 34 H 1.079101 2.123215 3.389754 3.843801 3.391026 35 H 3.388375 2.139210 1.084526 2.167361 3.379733 36 H 3.944282 4.863319 4.851975 3.891945 2.678763 37 H 7.254613 8.451207 9.125311 8.749267 7.655088 38 H 8.975673 10.078634 10.552831 10.035161 8.985255 39 H 11.031265 12.026969 12.331299 11.727435 10.763825 40 H 9.856121 10.565011 10.384173 9.518823 8.775189 41 H 7.454297 8.250861 8.166796 7.307613 6.443733 42 H 4.061337 5.011806 5.103532 4.177754 2.932276 43 H 4.392452 5.618054 6.104442 5.448475 4.159938 21 22 23 24 25 21 C 0.000000 22 C 1.382826 0.000000 23 C 3.793036 2.425034 0.000000 24 C 3.527406 2.222022 1.393115 0.000000 25 C 4.798575 3.597958 2.544307 1.468283 0.000000 26 C 6.015041 4.722030 3.012384 2.501616 1.397126 27 C 7.207961 5.974590 4.393093 3.767488 2.414540 28 C 7.398566 6.315926 5.202677 4.255386 2.787317 29 C 6.453389 5.531618 4.953049 3.747518 2.414461 30 C 5.091460 4.150599 3.779915 2.472142 1.397675 31 C 8.775957 7.728012 6.605692 5.683514 4.215462 32 H 6.484190 7.728417 9.833362 9.944572 11.271559 33 H 4.653199 5.332321 6.744773 7.321321 8.770746 34 H 3.867006 4.577247 6.213293 6.551017 7.915353 35 H 5.998908 7.045079 9.116404 8.855999 9.880017 36 H 1.080505 2.085884 4.455176 3.865677 4.915636 37 H 4.835817 3.483720 1.076972 2.223988 2.929047 38 H 6.196758 4.835499 2.706502 2.735155 2.157721 39 H 8.141761 6.862364 5.047390 4.641311 3.394985 40 H 6.931035 6.170200 5.894852 4.613006 3.395210 41 H 4.456869 3.756223 4.048088 2.657634 2.139977 42 H 2.695353 3.896863 6.108449 5.917590 7.108339 43 H 2.832607 3.576382 5.317502 5.502850 6.823009 26 27 28 29 30 26 C 0.000000 27 C 1.382035 0.000000 28 C 2.404001 1.397495 0.000000 29 C 2.783004 2.421319 1.397700 0.000000 30 C 2.410499 2.783389 2.404165 1.381727 0.000000 31 C 3.708796 2.445703 1.428147 2.448107 3.710288 32 H 12.435380 13.669019 13.850524 12.821038 11.501506 33 H 9.645805 10.994510 11.532420 10.818032 9.445481 34 H 8.921881 10.197374 10.571075 9.743353 8.401917 35 H 11.125228 12.142539 12.049050 10.913931 9.776209 36 H 6.239670 7.306165 7.292232 6.200660 4.906403 37 H 2.878592 4.208541 5.252177 5.286934 4.299235 38 H 1.080668 2.125146 3.377189 3.863582 3.396197 39 H 2.141969 1.080049 2.149792 3.398608 3.863415 40 H 3.863159 3.398522 2.149807 1.080178 2.141855 41 H 3.384334 3.863093 3.387746 2.141900 1.079801 42 H 8.305814 9.452747 9.564163 8.548795 7.265903 43 H 7.825862 9.078108 9.441948 8.634245 7.309195 31 32 33 34 35 31 C 0.000000 32 H 15.201166 0.000000 33 H 12.951888 4.152184 0.000000 34 H 11.955239 4.964255 3.560728 0.000000 35 H 13.251077 5.579643 7.024144 4.254082 0.000000 36 H 8.606784 6.629520 5.416628 4.505781 5.822567 37 H 6.582868 10.696239 7.375474 6.956315 10.033560 38 H 4.568867 12.464622 9.388437 8.837370 11.406367 39 H 2.663615 14.570581 11.724460 11.010630 13.108386 40 H 2.667043 13.135321 11.430816 10.256615 11.029473 41 H 4.586999 10.725046 8.990063 7.847375 8.914830 42 H 10.885332 4.574227 3.829846 4.517608 6.137537 43 H 10.816973 5.148439 2.784121 4.424754 7.181987 36 37 38 39 40 36 H 0.000000 37 H 5.529373 0.000000 38 H 6.592581 2.209895 0.000000 39 H 8.304798 4.652899 2.449318 0.000000 40 H 6.521691 6.307821 4.943704 4.288407 0.000000 41 H 4.095537 4.776703 4.284276 4.943136 2.476075 42 H 2.678931 7.081442 8.471512 10.381578 8.886897 43 H 3.385866 6.143147 7.773447 9.895070 9.165705 41 42 43 41 H 0.000000 42 H 6.528453 0.000000 43 H 6.793453 1.780319 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3366376 0.0584631 0.0557307 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.4824420088 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.4471960270 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-47478.chk" B after Tr= -0.000028 0.000017 -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= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 946. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 1691 217. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 373. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2045 1739. Error on total polarization charges = 0.00602 SCF Done: E(RPW6B95D3) = -1756.79213802 A.U. after 5 cycles NFock= 5 Conv=0.63D-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 -0.000000564 -0.000000071 -0.000000145 2 9 -0.000001002 0.000001101 0.000000356 3 9 0.000000516 -0.000000121 0.000000054 4 8 -0.000000833 -0.000000112 -0.000000164 5 1 -0.000000865 0.000000244 -0.000000038 6 7 -0.000001370 -0.000000497 -0.000000534 7 7 -0.000000547 -0.000000523 -0.000000438 8 7 -0.000000652 -0.000000582 -0.000000472 9 7 0.000000417 -0.000000096 0.000000089 10 7 0.000002030 0.000000134 0.000000526 11 6 -0.000000878 -0.000000442 -0.000000466 12 6 -0.000001166 -0.000000590 -0.000000532 13 6 -0.000000403 -0.000000618 -0.000000351 14 6 -0.000000470 -0.000000061 -0.000000225 15 6 -0.000000289 0.000000146 0.000000081 16 6 -0.000000648 0.000000575 0.000000140 17 6 -0.000000620 0.000000955 0.000000329 18 6 -0.000000215 0.000000755 0.000000393 19 6 0.000000137 0.000000555 0.000000237 20 6 0.000000044 0.000000098 0.000000134 21 6 -0.000000018 -0.000000158 -0.000000023 22 6 -0.000000116 -0.000000034 -0.000000117 23 6 -0.000000254 -0.000000024 -0.000000061 24 6 0.000000176 -0.000000030 0.000000025 25 6 0.000000613 -0.000000042 0.000000134 26 6 0.000000527 -0.000000007 0.000000054 27 6 0.000000861 0.000000008 0.000000192 28 6 0.000001338 0.000000073 0.000000334 29 6 0.000001449 0.000000104 0.000000366 30 6 0.000001099 0.000000024 0.000000239 31 6 0.000001721 0.000000106 0.000000411 32 1 -0.000000906 -0.000000442 -0.000000444 33 1 -0.000001379 -0.000000517 -0.000000596 34 1 -0.000001041 0.000000533 0.000000045 35 1 -0.000000107 0.000001083 0.000000564 36 1 0.000000368 -0.000000153 0.000000012 37 1 -0.000000394 -0.000000006 -0.000000111 38 1 0.000000156 -0.000000029 0.000000011 39 1 0.000000800 0.000000013 0.000000186 40 1 0.000001823 0.000000110 0.000000450 41 1 0.000001173 0.000000058 0.000000274 42 1 -0.000000035 -0.000000699 -0.000000378 43 1 -0.000000479 -0.000000820 -0.000000541 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002030 RMS 0.000000594 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000168 RMS 0.000000030 Search for a local minimum. Step number 150 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 150 DE= -2.96D-11 DEPred=-7.08D-12 R= 4.18D+00 Trust test= 4.18D+00 RLast= 9.36D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 0 0 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 Eigenvalues --- 0.00118 0.00374 0.00562 0.00670 0.01092 Eigenvalues --- 0.01192 0.01448 0.01524 0.01620 0.01842 Eigenvalues --- 0.01854 0.01887 0.01987 0.02093 0.02122 Eigenvalues --- 0.02124 0.02156 0.02182 0.02189 0.02216 Eigenvalues --- 0.02229 0.02235 0.02254 0.02260 0.02309 Eigenvalues --- 0.02316 0.02379 0.02430 0.02508 0.02523 Eigenvalues --- 0.02589 0.03442 0.04340 0.05220 0.05444 Eigenvalues --- 0.05612 0.06220 0.06337 0.07063 0.07480 Eigenvalues --- 0.08066 0.08121 0.09301 0.12795 0.13340 Eigenvalues --- 0.15384 0.15740 0.15838 0.15917 0.15987 Eigenvalues --- 0.16002 0.16007 0.16011 0.16043 0.16127 Eigenvalues --- 0.16250 0.16658 0.19948 0.21680 0.22053 Eigenvalues --- 0.22840 0.23067 0.23343 0.23425 0.23656 Eigenvalues --- 0.23944 0.24360 0.24790 0.24909 0.24939 Eigenvalues --- 0.25208 0.25849 0.25875 0.26305 0.26692 Eigenvalues --- 0.27597 0.31336 0.33003 0.34352 0.34673 Eigenvalues --- 0.34937 0.35396 0.35500 0.35800 0.35862 Eigenvalues --- 0.35884 0.35951 0.35999 0.36098 0.36286 Eigenvalues --- 0.36454 0.36566 0.37041 0.38380 0.39857 Eigenvalues --- 0.40607 0.41202 0.41747 0.42306 0.43012 Eigenvalues --- 0.43751 0.44637 0.45067 0.46122 0.46270 Eigenvalues --- 0.46810 0.47257 0.47452 0.47828 0.49460 Eigenvalues --- 0.49959 0.51695 0.52344 0.52817 0.53536 Eigenvalues --- 0.53623 0.54434 0.54755 0.56347 0.57064 Eigenvalues --- 0.60987 0.67491 1.28703 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 150 149 148 147 146 145 144 143 142 141 RFO step: Lambda=-1.34501003D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.17850229D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002727 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34424 -0.00000 0.00000 -0.00000 -0.00000 3.34424 R2 3.19374 -0.00000 0.00000 -0.00000 -0.00000 3.19374 R3 2.53761 0.00000 0.00000 0.00000 0.00000 2.53761 R4 2.57882 0.00000 0.00000 0.00000 0.00000 2.57882 R5 1.82276 -0.00000 0.00000 -0.00000 -0.00000 1.82276 R6 2.66387 0.00000 0.00000 0.00000 0.00000 2.66387 R7 2.56532 0.00000 0.00000 0.00000 0.00000 2.56532 R8 2.48643 0.00000 0.00000 0.00000 0.00000 2.48643 R9 2.55376 0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48837 0.00000 0.00000 -0.00000 -0.00000 2.48837 R11 2.54294 0.00000 0.00000 0.00000 0.00000 2.54294 R12 2.71707 0.00000 0.00000 0.00000 0.00000 2.71707 R13 2.52435 0.00000 0.00000 0.00000 0.00000 2.52435 R14 2.53347 -0.00000 0.00000 -0.00000 -0.00000 2.53347 R15 2.18966 0.00000 0.00000 0.00000 0.00000 2.18966 R16 2.03527 0.00000 0.00000 0.00000 0.00000 2.03527 R17 2.03345 -0.00000 0.00000 -0.00000 -0.00000 2.03345 R18 2.91675 0.00000 0.00000 0.00000 0.00000 2.91675 R19 2.04768 -0.00000 0.00000 -0.00000 -0.00000 2.04768 R20 2.05702 0.00000 0.00000 -0.00000 -0.00000 2.05702 R21 2.95420 -0.00000 0.00000 -0.00000 -0.00000 2.95420 R22 2.77511 0.00000 0.00000 0.00000 0.00000 2.77511 R23 2.63483 -0.00000 0.00000 -0.00000 -0.00000 2.63483 R24 2.62753 -0.00000 0.00000 -0.00000 -0.00000 2.62753 R25 2.61390 0.00000 0.00000 0.00000 0.00000 2.61390 R26 2.03921 -0.00000 0.00000 -0.00000 -0.00000 2.03921 R27 2.63618 -0.00000 0.00000 -0.00000 -0.00000 2.63618 R28 2.59433 -0.00000 0.00000 0.00000 0.00000 2.59433 R29 2.04946 -0.00000 0.00000 -0.00000 -0.00000 2.04946 R30 2.57046 0.00000 0.00000 0.00000 0.00000 2.57046 R31 2.61316 -0.00000 0.00000 -0.00000 -0.00000 2.61316 R32 2.04186 -0.00000 0.00000 -0.00000 -0.00000 2.04186 R33 2.63261 -0.00000 0.00000 0.00000 0.00000 2.63261 R34 2.03518 -0.00000 0.00000 -0.00000 -0.00000 2.03518 R35 2.77465 -0.00000 0.00000 0.00000 0.00000 2.77465 R36 2.64018 -0.00000 0.00000 -0.00000 -0.00000 2.64018 R37 2.64122 0.00000 0.00000 0.00000 0.00000 2.64122 R38 2.61167 0.00000 0.00000 0.00000 0.00000 2.61167 R39 2.04217 -0.00000 0.00000 -0.00000 -0.00000 2.04217 R40 2.64088 0.00000 0.00000 0.00000 0.00000 2.64088 R41 2.04100 0.00000 0.00000 0.00000 0.00000 2.04100 R42 2.64127 0.00000 0.00000 -0.00000 -0.00000 2.64127 R43 2.69881 0.00000 0.00000 0.00000 0.00000 2.69881 R44 2.61109 0.00000 0.00000 0.00000 0.00000 2.61109 R45 2.04124 -0.00000 0.00000 -0.00000 -0.00000 2.04124 R46 2.04053 0.00000 0.00000 -0.00000 -0.00000 2.04053 A1 1.55286 0.00000 0.00000 0.00000 0.00000 1.55286 A2 1.89948 -0.00000 0.00000 -0.00000 -0.00000 1.89948 A3 1.78828 0.00000 0.00000 0.00000 0.00000 1.78828 A4 1.78391 0.00000 0.00000 0.00000 0.00000 1.78391 A5 1.91521 -0.00000 0.00000 -0.00000 -0.00000 1.91521 A6 2.10281 0.00000 0.00000 -0.00000 -0.00000 2.10281 A7 2.25650 0.00000 0.00000 0.00000 0.00000 2.25650 A8 1.95894 0.00000 0.00000 0.00000 0.00000 1.95894 A9 2.01197 -0.00000 0.00000 -0.00000 -0.00000 2.01197 A10 2.15007 0.00000 0.00000 0.00000 0.00000 2.15007 A11 2.12112 0.00000 0.00000 0.00000 0.00000 2.12112 A12 1.92524 -0.00000 0.00000 -0.00000 -0.00000 1.92524 A13 2.21875 0.00000 0.00000 0.00000 0.00000 2.21875 A14 2.13919 -0.00000 0.00000 -0.00000 -0.00000 2.13919 A15 1.93450 0.00000 0.00000 0.00000 0.00000 1.93450 A16 1.87756 -0.00000 0.00000 -0.00000 -0.00000 1.87756 A17 1.91910 -0.00000 0.00000 0.00000 0.00000 1.91910 A18 1.92570 -0.00000 0.00000 -0.00000 -0.00000 1.92570 A19 1.88581 -0.00000 0.00000 0.00000 0.00000 1.88581 A20 1.92151 0.00000 0.00000 -0.00000 -0.00000 1.92151 A21 1.83263 0.00000 0.00000 -0.00000 -0.00000 1.83263 A22 1.94308 0.00000 0.00000 0.00000 0.00000 1.94308 A23 1.95931 -0.00000 0.00000 -0.00000 -0.00000 1.95931 A24 1.91532 -0.00000 0.00000 -0.00000 -0.00000 1.91532 A25 1.97051 -0.00000 0.00000 -0.00000 -0.00000 1.97051 A26 1.84494 0.00000 0.00000 0.00000 0.00000 1.84495 A27 2.09276 0.00000 0.00000 0.00000 0.00000 2.09276 A28 2.11351 -0.00000 0.00000 -0.00000 -0.00000 2.11351 A29 2.07288 -0.00000 0.00000 -0.00000 -0.00000 2.07288 A30 2.07531 0.00000 0.00000 0.00000 0.00000 2.07531 A31 2.13493 0.00000 0.00000 -0.00000 -0.00000 2.13493 A32 2.07045 -0.00000 0.00000 0.00000 0.00000 2.07045 A33 2.06678 -0.00000 0.00000 -0.00000 -0.00000 2.06678 A34 2.08972 -0.00000 0.00000 -0.00000 -0.00000 2.08972 A35 2.12474 0.00000 0.00000 0.00000 0.00000 2.12474 A36 2.05626 -0.00000 0.00000 -0.00000 -0.00000 2.05626 A37 2.07205 0.00000 0.00000 0.00000 0.00000 2.07205 A38 2.15264 0.00000 0.00000 0.00000 0.00000 2.15264 A39 2.11738 -0.00000 0.00000 -0.00000 -0.00000 2.11738 A40 2.05698 -0.00000 0.00000 -0.00000 -0.00000 2.05698 A41 2.11133 0.00000 0.00000 -0.00000 -0.00000 2.11133 A42 2.11337 0.00000 0.00000 0.00000 0.00000 2.11337 A43 2.22921 -0.00000 0.00000 -0.00000 -0.00000 2.22921 A44 2.04357 0.00000 0.00000 0.00000 0.00000 2.04357 A45 2.01020 0.00000 0.00000 -0.00000 -0.00000 2.01020 A46 1.96628 -0.00000 0.00000 -0.00000 -0.00000 1.96628 A47 2.19193 -0.00000 0.00000 0.00000 0.00000 2.19193 A48 2.12377 0.00000 0.00000 0.00000 0.00000 2.12377 A49 1.94758 0.00000 0.00000 0.00000 0.00000 1.94758 A50 2.10236 -0.00000 0.00000 -0.00000 -0.00000 2.10236 A51 2.23321 -0.00000 0.00000 0.00000 0.00000 2.23321 A52 1.99908 0.00000 0.00000 -0.00000 -0.00000 1.99908 A53 2.09328 0.00000 0.00000 -0.00000 -0.00000 2.09328 A54 2.19076 -0.00000 0.00000 0.00000 0.00000 2.19076 A55 2.12246 -0.00000 0.00000 0.00000 0.00000 2.12246 A56 2.08037 0.00000 0.00000 -0.00000 -0.00000 2.08037 A57 2.08036 0.00000 0.00000 -0.00000 -0.00000 2.08036 A58 2.10554 0.00000 0.00000 0.00000 0.00000 2.10554 A59 2.10442 -0.00000 0.00000 0.00000 0.00000 2.10442 A60 2.07321 -0.00000 0.00000 -0.00000 -0.00000 2.07321 A61 2.08986 0.00000 0.00000 0.00000 0.00000 2.08986 A62 2.10170 0.00000 0.00000 -0.00000 -0.00000 2.10170 A63 2.09162 -0.00000 0.00000 -0.00000 -0.00000 2.09162 A64 2.09527 -0.00000 0.00000 -0.00000 -0.00000 2.09527 A65 2.09238 0.00000 0.00000 0.00000 0.00000 2.09238 A66 2.09554 0.00000 0.00000 0.00000 0.00000 2.09554 A67 2.09022 -0.00000 0.00000 0.00000 0.00000 2.09022 A68 2.09117 0.00000 0.00000 0.00000 0.00000 2.09117 A69 2.10179 0.00000 0.00000 -0.00000 -0.00000 2.10179 A70 2.10512 0.00000 0.00000 0.00000 0.00000 2.10512 A71 2.07568 -0.00000 0.00000 -0.00000 -0.00000 2.07568 A72 2.10239 -0.00000 0.00000 -0.00000 -0.00000 2.10239 A73 3.14039 -0.00000 0.00000 -0.00000 -0.00000 3.14039 A74 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D1 -0.00331 0.00000 0.00000 0.00000 0.00000 -0.00331 D2 3.08612 -0.00000 0.00000 -0.00000 -0.00000 3.08612 D3 -0.00231 -0.00000 0.00000 0.00000 0.00000 -0.00231 D4 3.13036 0.00000 0.00000 0.00001 0.00001 3.13036 D5 -2.86311 -0.00000 0.00000 -0.00000 -0.00000 -2.86312 D6 -0.79163 -0.00000 0.00000 -0.00000 -0.00000 -0.79163 D7 1.27285 0.00000 0.00000 -0.00000 -0.00000 1.27285 D8 0.00409 -0.00000 0.00000 -0.00000 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D27 -3.08352 0.00000 0.00000 0.00000 0.00000 -3.08352 D28 -0.01022 0.00000 0.00000 0.00000 0.00000 -0.01022 D29 -3.14069 -0.00000 0.00000 -0.00000 -0.00000 -3.14069 D30 1.21083 0.00000 0.00000 -0.00000 -0.00000 1.21083 D31 -0.87924 -0.00000 0.00000 -0.00000 -0.00000 -0.87924 D32 -2.93236 -0.00000 0.00000 -0.00000 -0.00000 -2.93236 D33 -2.99446 0.00000 0.00000 -0.00000 -0.00000 -2.99446 D34 1.19865 0.00000 0.00000 -0.00000 -0.00000 1.19865 D35 -0.85447 -0.00000 0.00000 -0.00000 -0.00000 -0.85447 D36 -0.89297 0.00000 0.00000 -0.00000 -0.00000 -0.89297 D37 -2.98304 -0.00000 0.00000 -0.00000 -0.00000 -2.98305 D38 1.24702 -0.00000 0.00000 -0.00000 -0.00000 1.24702 D39 -0.07081 -0.00000 0.00000 -0.00000 -0.00000 -0.07082 D40 -3.11477 -0.00000 0.00000 -0.00000 -0.00000 -3.11477 D41 1.95042 0.00000 0.00000 -0.00000 -0.00000 1.95042 D42 -1.09354 0.00000 0.00000 -0.00000 -0.00000 -1.09354 D43 -2.20288 -0.00000 0.00000 -0.00000 -0.00000 -2.20289 D44 1.03634 -0.00000 0.00000 -0.00000 -0.00000 1.03634 D45 0.08882 -0.00000 0.00000 0.00000 0.00000 0.08882 D46 -3.02962 -0.00000 0.00000 0.00000 0.00000 -3.02962 D47 -1.97871 -0.00000 0.00000 0.00001 0.00001 -1.97870 D48 1.18603 -0.00000 0.00000 0.00000 0.00000 1.18604 D49 2.21044 0.00000 0.00000 0.00001 0.00001 2.21045 D50 -0.90800 -0.00000 0.00000 0.00000 0.00000 -0.90800 D51 -3.07612 0.00000 0.00000 0.00000 0.00000 -3.07612 D52 -0.01163 0.00000 0.00000 0.00000 0.00000 -0.01163 D53 -0.02989 -0.00000 0.00000 -0.00000 -0.00000 -0.02989 D54 3.03459 -0.00000 0.00000 0.00000 0.00000 3.03459 D55 0.05172 0.00000 0.00000 -0.00000 -0.00000 0.05172 D56 3.13505 -0.00000 0.00000 -0.00000 -0.00000 3.13505 D57 -2.99332 0.00000 0.00000 0.00000 0.00000 -2.99332 D58 0.09000 -0.00000 0.00000 -0.00000 -0.00000 0.09000 D59 3.13999 -0.00000 0.00000 -0.00000 -0.00000 3.13999 D60 -0.06866 0.00000 0.00000 0.00000 0.00000 -0.06866 D61 0.07263 -0.00000 0.00000 -0.00000 -0.00000 0.07263 D62 -3.13603 0.00000 0.00000 0.00000 0.00000 -3.13603 D63 -3.10264 0.00000 0.00000 0.00000 0.00000 -3.10264 D64 0.10829 -0.00000 0.00000 -0.00000 -0.00000 0.10828 D65 0.10687 0.00000 0.00000 -0.00000 -0.00000 0.10687 D66 -2.96539 -0.00000 0.00000 -0.00000 -0.00000 -2.96539 D67 -0.04617 -0.00000 0.00000 -0.00000 -0.00000 -0.04617 D68 3.02264 0.00000 0.00000 0.00000 0.00000 3.02264 D69 3.03001 -0.00000 0.00000 -0.00000 -0.00000 3.03001 D70 -0.05150 0.00000 0.00000 0.00000 0.00000 -0.05150 D71 0.09394 -0.00000 0.00000 -0.00000 -0.00000 0.09394 D72 -3.10422 -0.00000 0.00000 -0.00001 -0.00001 -3.10423 D73 -3.07043 -0.00000 0.00000 -0.00000 -0.00000 -3.07043 D74 0.01459 -0.00000 0.00000 -0.00000 -0.00000 0.01459 D75 0.00763 0.00000 0.00000 -0.00000 -0.00000 0.00762 D76 3.13737 0.00000 0.00000 0.00000 0.00000 3.13738 D77 -3.12421 -0.00000 0.00000 -0.00001 -0.00001 -3.12421 D78 0.00554 0.00000 0.00000 -0.00000 -0.00000 0.00554 D79 -3.06104 -0.00000 0.00000 -0.00004 -0.00004 -3.06109 D80 0.08040 -0.00000 0.00000 -0.00004 -0.00004 0.08036 D81 0.09298 -0.00000 0.00000 -0.00005 -0.00005 0.09294 D82 -3.04876 -0.00000 0.00000 -0.00005 -0.00005 -3.04881 D83 -3.13844 -0.00000 0.00000 -0.00000 -0.00000 -3.13844 D84 0.01038 -0.00000 0.00000 -0.00000 -0.00000 0.01037 D85 0.00331 0.00000 0.00000 -0.00000 -0.00000 0.00330 D86 -3.13107 0.00000 0.00000 -0.00000 -0.00000 -3.13107 D87 3.13867 0.00000 0.00000 0.00000 0.00000 3.13867 D88 -0.00176 0.00000 0.00000 0.00000 0.00000 -0.00176 D89 -0.00307 0.00000 0.00000 0.00000 0.00000 -0.00307 D90 3.13969 -0.00000 0.00000 0.00000 0.00000 3.13969 D91 -0.00119 -0.00000 0.00000 0.00000 0.00000 -0.00119 D92 -3.14033 0.00000 0.00000 -0.00000 -0.00000 -3.14033 D93 3.13330 -0.00000 0.00000 0.00000 0.00000 3.13331 D94 -0.00583 0.00000 0.00000 0.00000 0.00000 -0.00583 D95 -0.00119 0.00000 0.00000 0.00000 0.00000 -0.00119 D96 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 D97 3.13796 -0.00000 0.00000 0.00000 0.00000 3.13796 D98 -0.00250 0.00000 0.00000 0.00000 0.00000 -0.00250 D99 0.00142 0.00000 0.00000 -0.00000 -0.00000 0.00142 D100 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D101 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D102 -0.00054 -0.00000 0.00000 0.00000 0.00000 -0.00054 D103 0.00073 -0.00000 0.00000 -0.00000 -0.00000 0.00073 D104 3.14114 0.00000 0.00000 0.00000 0.00000 3.14114 D105 -3.14003 -0.00000 0.00000 -0.00000 -0.00000 -3.14003 D106 0.00038 0.00000 0.00000 -0.00000 -0.00000 0.00038 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=-6.530830D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230423 5.330084 7.763597 2 9 0 -0.203576 7.355422 1.467809 3 9 0 3.054923 10.102382 4.835539 4 8 0 2.795744 5.892483 5.092402 5 1 0 1.848584 5.713660 5.056490 6 7 0 4.825382 6.250014 1.486286 7 7 0 4.794778 8.246449 2.543004 8 7 0 4.713262 7.233246 3.433533 9 7 0 1.924302 7.702738 8.770838 10 7 0 -0.168166 9.200035 15.905346 11 6 0 4.864260 7.603941 1.395710 12 6 0 4.719674 6.055156 2.783241 13 6 0 4.478082 7.503274 4.826041 14 6 0 2.992688 7.285282 5.184377 15 6 0 2.086291 8.055938 4.170262 16 6 0 1.291248 7.347090 3.270546 17 6 0 0.557314 8.048027 2.330696 18 6 0 0.529597 9.442637 2.312414 19 6 0 1.357710 10.111252 3.179554 20 6 0 2.140993 9.441472 4.067294 21 6 0 2.641606 7.810413 6.510101 22 6 0 2.259313 7.094469 7.629692 23 6 0 1.765551 5.490817 9.380488 24 6 0 1.654978 6.829082 9.751420 25 6 0 1.266452 7.316553 11.080809 26 6 0 1.070444 6.442315 12.152840 27 6 0 0.701223 6.922704 13.394984 28 6 0 0.523256 8.296111 13.582261 29 6 0 0.719733 9.179048 12.516717 30 6 0 1.088524 8.688659 11.278701 31 6 0 0.141672 8.795877 14.864537 32 1 0 4.952245 8.129956 0.460011 33 1 0 4.647790 5.110998 3.294412 34 1 0 1.281014 6.268618 3.235133 35 1 0 -0.185323 9.941255 1.667072 36 1 0 2.660954 8.883478 6.635185 37 1 0 1.585636 4.618594 9.986067 38 1 0 1.211378 5.378262 12.027253 39 1 0 0.551781 6.243773 14.221559 40 1 0 0.581663 10.239935 12.665850 41 1 0 1.242881 9.360578 10.447636 42 1 0 4.763418 8.531826 5.012636 43 1 0 5.075297 6.832102 5.440659 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.047219 0.000000 3 F 5.659342 5.431870 0.000000 4 O 2.787681 4.926843 4.225684 0.000000 5 H 2.760681 4.448075 4.556857 0.964561 0.000000 6 N 6.854540 5.149047 5.403032 4.153472 4.679247 7 N 6.506588 5.189751 3.424514 4.004588 4.627385 8 N 5.341907 5.296630 3.598285 2.868165 3.626226 9 N 2.595714 7.614639 4.745858 4.191340 4.214088 10 N 9.328334 14.554941 11.564737 11.689500 11.572370 11 C 7.256549 5.074438 4.620425 4.568739 5.105759 12 C 5.614806 5.259224 4.833566 3.010016 3.677967 13 C 4.289984 5.763463 2.963248 2.344325 3.189057 14 C 3.325090 4.902439 2.839298 1.409658 1.948159 15 C 4.512550 3.610743 2.359825 2.456462 2.515586 16 C 5.013768 2.341886 3.626484 2.774626 2.483609 17 C 6.301026 1.342844 4.090558 4.157398 3.814001 18 C 7.037138 2.367988 3.630247 5.046519 4.814037 19 C 6.680916 3.600317 2.371265 4.850251 4.806522 20 C 5.529391 4.075037 1.364651 3.751649 3.867892 21 C 2.809333 5.807476 2.868468 2.389997 2.671748 22 C 1.769695 6.640988 4.181844 2.858386 2.949017 23 C 1.690052 8.364490 6.601937 4.428354 4.330532 24 C 2.555302 8.505849 6.069615 4.887230 4.829494 25 C 3.984870 9.724827 7.068442 6.342534 6.261035 26 C 4.674190 10.799387 8.418856 7.288948 7.175975 27 C 6.048752 11.969269 9.429441 8.624456 8.503452 28 C 6.750450 12.172639 9.283162 9.111495 9.006349 29 C 6.299909 11.236391 8.081222 8.380441 8.302903 30 C 4.993988 9.985022 6.883290 7.000250 6.938604 31 C 8.173000 13.478369 10.524960 10.534155 10.421678 32 H 8.281906 5.310183 5.160963 5.578156 6.049696 33 H 5.085791 5.648864 5.461337 2.696953 3.362093 34 H 4.721145 2.551193 4.517277 2.425970 1.986821 35 H 8.016629 2.593563 4.534792 6.083765 5.787702 36 H 3.753036 6.102644 2.208996 3.368145 3.633176 37 H 2.421020 9.124266 7.665420 5.199530 5.056583 38 H 4.384009 10.835734 8.799813 7.132097 7.007857 39 H 6.734830 12.824370 10.452366 9.407459 9.271526 40 H 7.131417 11.590217 8.212777 9.008863 8.943970 41 H 4.942083 9.313978 5.943854 6.566400 6.536921 42 H 4.922906 6.214559 2.327437 3.293059 4.054656 43 H 3.968048 6.627510 3.891376 2.490086 3.436593 6 7 8 9 10 6 N 0.000000 7 N 2.259058 0.000000 8 N 2.184281 1.351394 0.000000 9 N 7.974419 6.879038 6.040327 0.000000 10 N 15.541796 14.286088 13.536717 7.584294 0.000000 11 C 1.357510 1.316787 2.076760 7.940127 15.440283 12 C 1.315764 2.205701 1.345666 6.810283 14.351685 13 C 3.584025 2.421748 1.437812 4.703510 12.133327 14 C 4.255164 3.338895 2.455308 3.765424 11.340037 15 C 4.238834 3.165465 2.849662 4.616956 12.004320 16 C 4.108194 3.689564 3.427784 5.548013 12.853072 17 C 4.707683 4.247416 4.376302 6.592671 13.642747 18 C 5.415634 4.435742 4.862239 6.832546 13.612991 19 C 5.459035 3.961833 4.427996 6.114280 12.849295 20 C 4.904381 3.285440 3.448838 5.019310 12.063580 21 C 5.695826 4.534769 3.753685 2.374247 9.904367 22 C 6.711129 5.799140 4.863011 1.335828 8.877641 23 C 8.500433 7.970000 6.862313 2.299885 7.750569 24 C 8.871258 7.989276 7.030800 1.340654 6.842227 25 C 10.288749 9.284821 8.388580 2.432668 5.374178 26 C 11.309814 10.463006 9.482722 3.708865 4.818763 27 C 12.620550 11.673686 10.743529 4.846350 3.499142 28 C 13.000285 11.836957 11.030980 5.046268 2.586864 29 C 12.128726 10.814374 10.111314 4.202629 3.503085 30 C 10.761156 9.499698 8.763768 2.821337 4.821474 31 C 14.401255 13.182315 12.410040 6.442506 1.158718 32 H 2.145581 2.092183 3.114969 8.855552 16.307116 33 H 2.144345 3.227579 2.127810 6.642720 14.104938 34 H 3.952385 4.091136 3.570741 5.754524 13.085397 35 H 6.226163 5.333014 5.869398 7.741121 14.257564 36 H 6.175033 4.658857 4.145577 2.549082 9.697423 37 H 9.241415 8.880265 7.717134 3.332180 7.687866 38 H 11.177341 10.536519 9.463413 4.063950 5.616822 39 H 13.433200 12.585800 11.605106 5.807130 3.477492 40 H 12.606001 11.144340 10.552060 4.838508 3.483959 41 H 10.139808 8.737303 8.109669 2.454469 5.639452 42 H 4.200672 2.486263 2.045090 4.782473 11.975731 43 H 4.004791 3.236583 2.078591 4.666569 11.941971 11 12 13 14 15 11 C 0.000000 12 C 2.084437 0.000000 13 C 3.453467 2.515640 0.000000 14 C 4.237726 3.203302 1.543477 0.000000 15 C 3.952158 3.586316 2.540896 1.563297 0.000000 16 C 4.043191 3.696033 3.549629 2.561537 1.394291 17 C 4.429581 4.636978 4.679308 3.828358 2.392036 18 C 4.796921 5.408646 5.066556 4.355362 2.792460 19 C 4.665254 5.283160 4.387390 3.831263 2.395130 20 C 4.234391 4.445843 3.129584 2.573405 1.390431 21 C 5.580306 4.613977 2.510585 1.468525 2.417334 22 C 6.775532 5.533682 3.598683 2.560042 3.594720 23 C 8.821789 7.250448 5.670167 4.725814 5.816285 24 C 8.984307 7.651591 5.716976 4.780739 5.730666 25 C 10.335761 9.075544 7.033602 6.144004 6.998177 26 C 11.465524 10.062612 8.149823 7.277711 8.207147 27 C 12.719179 11.380232 9.382351 8.532077 9.396708 28 C 12.955132 11.800451 9.640572 8.811602 9.543924 29 C 11.972254 10.977194 8.722380 7.906698 8.531832 30 C 10.635145 9.606947 7.384516 6.537285 7.205954 31 C 14.322459 13.207095 11.011207 10.203709 10.894795 32 H 1.077018 3.123505 4.436190 5.183915 4.688831 33 H 3.141129 1.076057 2.845640 3.322475 4.000133 34 H 4.243372 3.474788 3.778440 2.786214 2.171969 35 H 5.570904 6.356618 6.137605 5.433727 3.870479 36 H 5.826136 5.203384 2.912030 2.183832 2.662875 37 H 9.667259 7.985400 6.581299 5.669854 6.774184 38 H 11.459795 9.910504 8.188070 7.323574 8.346720 39 H 13.599629 12.175468 10.260504 9.418780 10.327983 40 H 12.341197 11.502237 9.172459 8.397347 8.899930 41 H 9.906438 9.041950 6.746736 5.922041 6.466749 42 H 3.735410 3.332568 1.083584 2.172291 2.846589 43 H 4.123334 2.791413 1.088527 2.146697 3.470712 16 17 18 19 20 16 C 0.000000 17 C 1.383217 0.000000 18 C 2.426819 1.395005 0.000000 19 C 2.766458 2.370251 1.372862 0.000000 20 C 2.396520 2.732306 2.382478 1.360228 0.000000 21 C 3.540176 4.676340 4.974466 4.246739 2.979643 22 C 4.472485 5.646719 6.064591 5.451384 4.267681 23 C 6.403289 7.595968 8.191590 7.743793 6.631641 24 C 6.511710 7.599858 7.964670 7.351900 6.274558 25 C 7.810362 8.809223 9.052511 8.381438 7.380345 26 C 8.930986 9.965748 10.301866 9.698632 8.690055 27 C 10.150492 11.122299 11.366745 10.721605 9.768466 28 C 10.383734 11.254352 11.328020 10.592798 9.719235 29 C 9.443219 10.249908 10.209478 9.405245 8.572140 30 C 8.122282 8.986623 9.015276 8.227540 7.326582 31 C 11.740576 12.563009 12.574759 11.821496 10.999751 32 H 4.681333 4.777195 4.971352 4.923630 4.757700 33 H 4.033243 5.127073 6.056973 5.986681 5.063040 34 H 1.079101 2.123216 3.389754 3.843801 3.391025 35 H 3.388375 2.139210 1.084526 2.167361 3.379733 36 H 3.944284 4.863322 4.851978 3.891948 2.678764 37 H 7.254624 8.451223 9.125326 8.749277 7.655092 38 H 8.975666 10.078625 10.552823 10.035157 8.985255 39 H 11.031265 12.026969 12.331300 11.727437 10.763827 40 H 9.856155 10.565058 10.384220 9.518856 8.775204 41 H 7.454334 8.250910 8.166845 7.307647 6.443750 42 H 4.061334 5.011803 5.103529 4.177753 2.932275 43 H 4.392451 5.618052 6.104441 5.448474 4.159938 21 22 23 24 25 21 C 0.000000 22 C 1.382826 0.000000 23 C 3.793035 2.425034 0.000000 24 C 3.527406 2.222022 1.393115 0.000000 25 C 4.798575 3.597958 2.544308 1.468283 0.000000 26 C 6.015043 4.722031 3.012384 2.501616 1.397126 27 C 7.207963 5.974591 4.393093 3.767489 2.414540 28 C 7.398565 6.315926 5.202679 4.255386 2.787317 29 C 6.453386 5.531617 4.953051 3.747518 2.414461 30 C 5.091457 4.150597 3.779917 2.472142 1.397675 31 C 8.775956 7.728012 6.605694 5.683515 4.215462 32 H 6.484193 7.728418 9.833361 9.944573 11.271560 33 H 4.653199 5.332319 6.744767 7.321317 8.770741 34 H 3.867008 4.577254 6.213304 6.551028 7.915366 35 H 5.998912 7.045089 9.116419 8.856016 9.880038 36 H 1.080505 2.085884 4.455175 3.865677 4.915635 37 H 4.835816 3.483720 1.076972 2.223989 2.929048 38 H 6.196763 4.835502 2.706500 2.735156 2.157721 39 H 8.141763 6.862365 5.047390 4.641311 3.394985 40 H 6.931030 6.170198 5.894854 4.613006 3.395210 41 H 4.456863 3.756220 4.048091 2.657633 2.139977 42 H 2.695353 3.896860 6.108443 5.917585 7.108332 43 H 2.832605 3.576376 5.317491 5.502840 6.822997 26 27 28 29 30 26 C 0.000000 27 C 1.382035 0.000000 28 C 2.404001 1.397495 0.000000 29 C 2.783004 2.421319 1.397700 0.000000 30 C 2.410499 2.783389 2.404165 1.381727 0.000000 31 C 3.708797 2.445703 1.428147 2.448108 3.710288 32 H 12.435383 13.669022 13.850524 12.821034 11.501502 33 H 9.645804 10.994508 11.532413 10.818020 9.445470 34 H 8.921883 10.197380 10.571092 9.743379 8.401943 35 H 11.125235 12.142551 12.049079 10.913976 9.776252 36 H 6.239673 7.306166 7.292230 6.200655 4.906398 37 H 2.878591 4.208542 5.252180 5.286939 4.299239 38 H 1.080668 2.125146 3.377189 3.863581 3.396197 39 H 2.141969 1.080049 2.149792 3.398608 3.863415 40 H 3.863159 3.398522 2.149807 1.080178 2.141855 41 H 3.384333 3.863093 3.387746 2.141899 1.079801 42 H 8.305819 9.452749 9.564152 8.548773 7.265880 43 H 7.825864 9.078106 9.441932 8.634216 7.309165 31 32 33 34 35 31 C 0.000000 32 H 15.201165 0.000000 33 H 12.951880 4.152184 0.000000 34 H 11.955257 4.964253 3.560727 0.000000 35 H 13.251109 5.579642 7.024144 4.254083 0.000000 36 H 8.606781 6.629524 5.416630 4.505783 5.822571 37 H 6.582871 10.696236 7.375465 6.956327 10.033578 38 H 4.568866 12.464630 9.388443 8.837362 11.406359 39 H 2.663615 14.570586 11.724461 11.010629 13.108388 40 H 2.667043 13.135315 11.430801 10.256650 11.029532 41 H 4.586999 10.725040 8.990047 7.847412 8.914889 42 H 10.885321 4.574227 3.829846 4.517605 6.137534 43 H 10.816956 5.148439 2.784122 4.424753 7.181985 36 37 38 39 40 36 H 0.000000 37 H 5.529373 0.000000 38 H 6.592588 2.209889 0.000000 39 H 8.304802 4.652898 2.449317 0.000000 40 H 6.521683 6.307826 4.943704 4.288407 0.000000 41 H 4.095527 4.776708 4.284276 4.943136 2.476075 42 H 2.678932 7.081434 8.471529 10.381587 8.886866 43 H 3.385866 6.143133 7.773464 9.895076 9.165667 41 42 43 41 H 0.000000 42 H 6.528418 0.000000 43 H 6.793410 1.780319 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3366379 0.0584630 0.0557306 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.4820623079 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.4468163310 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-47478.chk" B after Tr= 0.000031 -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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 3393. Iteration 1 A*A^-1 deviation from orthogonality is 1.92D-15 for 2589 2459. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3393. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2142 420. Error on total polarization charges = 0.00602 SCF Done: E(RPW6B95D3) = -1756.79213802 A.U. after 5 cycles NFock= 5 Conv=0.43D-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 -0.000000576 -0.000000088 -0.000000184 2 9 -0.000000983 0.000001134 0.000000401 3 9 0.000000374 -0.000000164 -0.000000016 4 8 -0.000000848 -0.000000052 -0.000000285 5 1 -0.000000938 0.000000215 -0.000000109 6 7 -0.000001293 -0.000000459 -0.000000535 7 7 -0.000000505 -0.000000549 -0.000000364 8 7 -0.000000726 -0.000000568 -0.000000426 9 7 0.000000284 -0.000000022 0.000000022 10 7 0.000002020 0.000000125 0.000000481 11 6 -0.000000976 -0.000000523 -0.000000446 12 6 -0.000001212 -0.000000480 -0.000000544 13 6 -0.000000348 -0.000000572 -0.000000432 14 6 -0.000000326 -0.000000222 -0.000000104 15 6 -0.000000332 0.000000277 0.000000007 16 6 -0.000000731 0.000000474 0.000000122 17 6 -0.000000627 0.000000695 0.000000280 18 6 -0.000000163 0.000000896 0.000000396 19 6 0.000000221 0.000000466 0.000000392 20 6 0.000000176 0.000000303 0.000000126 21 6 0.000000021 -0.000000089 -0.000000082 22 6 0.000000039 -0.000000112 -0.000000008 23 6 -0.000000257 -0.000000059 -0.000000074 24 6 0.000000294 -0.000000017 0.000000036 25 6 0.000000619 0.000000040 0.000000131 26 6 0.000000509 -0.000000009 0.000000157 27 6 0.000000899 0.000000032 0.000000207 28 6 0.000001356 0.000000063 0.000000313 29 6 0.000001446 0.000000053 0.000000329 30 6 0.000001067 0.000000065 0.000000272 31 6 0.000001718 0.000000102 0.000000434 32 1 -0.000000918 -0.000000451 -0.000000422 33 1 -0.000001407 -0.000000565 -0.000000577 34 1 -0.000001032 0.000000527 0.000000069 35 1 -0.000000163 0.000001120 0.000000542 36 1 0.000000364 -0.000000132 -0.000000003 37 1 -0.000000450 -0.000000043 -0.000000096 38 1 0.000000165 -0.000000059 0.000000010 39 1 0.000000808 0.000000018 0.000000175 40 1 0.000001797 0.000000112 0.000000443 41 1 0.000001141 0.000000045 0.000000278 42 1 -0.000000008 -0.000000700 -0.000000369 43 1 -0.000000499 -0.000000828 -0.000000544 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002020 RMS 0.000000594 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000150 RMS 0.000000028 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= -1.00D-11 DEPred=-6.53D-12 R= 1.53D+00 Trust test= 1.53D+00 RLast= 9.37D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 0 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 Eigenvalues --- 0.00118 0.00374 0.00562 0.00670 0.01092 Eigenvalues --- 0.01192 0.01448 0.01524 0.01620 0.01842 Eigenvalues --- 0.01854 0.01887 0.01987 0.02093 0.02122 Eigenvalues --- 0.02124 0.02156 0.02182 0.02189 0.02216 Eigenvalues --- 0.02229 0.02235 0.02254 0.02260 0.02309 Eigenvalues --- 0.02316 0.02379 0.02430 0.02508 0.02523 Eigenvalues --- 0.02589 0.03442 0.04340 0.05220 0.05444 Eigenvalues --- 0.05612 0.06220 0.06337 0.07063 0.07480 Eigenvalues --- 0.08066 0.08121 0.09301 0.12795 0.13340 Eigenvalues --- 0.15384 0.15740 0.15838 0.15917 0.15987 Eigenvalues --- 0.16002 0.16007 0.16011 0.16043 0.16127 Eigenvalues --- 0.16250 0.16658 0.19948 0.21680 0.22053 Eigenvalues --- 0.22840 0.23067 0.23343 0.23425 0.23656 Eigenvalues --- 0.23944 0.24360 0.24790 0.24909 0.24939 Eigenvalues --- 0.25208 0.25849 0.25875 0.26305 0.26692 Eigenvalues --- 0.27597 0.31336 0.33003 0.34352 0.34673 Eigenvalues --- 0.34937 0.35396 0.35500 0.35800 0.35862 Eigenvalues --- 0.35884 0.35951 0.35999 0.36098 0.36286 Eigenvalues --- 0.36454 0.36566 0.37041 0.38380 0.39857 Eigenvalues --- 0.40607 0.41202 0.41747 0.42306 0.43012 Eigenvalues --- 0.43751 0.44637 0.45067 0.46122 0.46270 Eigenvalues --- 0.46810 0.47257 0.47452 0.47828 0.49460 Eigenvalues --- 0.49959 0.51695 0.52344 0.52817 0.53536 Eigenvalues --- 0.53623 0.54434 0.54755 0.56347 0.57064 Eigenvalues --- 0.60987 0.67491 1.28703 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 151 150 149 148 147 146 145 144 143 142 RFO step: Lambda=-1.19524588D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.17850229D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002858 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34424 0.00000 0.00000 0.00000 0.00000 3.34424 R2 3.19374 0.00000 0.00000 0.00000 0.00000 3.19374 R3 2.53761 -0.00000 0.00000 -0.00000 -0.00000 2.53761 R4 2.57882 -0.00000 0.00000 -0.00000 -0.00000 2.57882 R5 1.82276 0.00000 0.00000 0.00000 0.00000 1.82276 R6 2.66387 -0.00000 0.00000 -0.00000 -0.00000 2.66387 R7 2.56532 -0.00000 0.00000 -0.00000 -0.00000 2.56532 R8 2.48643 -0.00000 0.00000 -0.00000 -0.00000 2.48643 R9 2.55376 -0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48837 0.00000 0.00000 0.00000 0.00000 2.48837 R11 2.54294 -0.00000 0.00000 -0.00000 -0.00000 2.54294 R12 2.71707 -0.00000 0.00000 -0.00000 -0.00000 2.71707 R13 2.52435 0.00000 0.00000 0.00000 0.00000 2.52435 R14 2.53347 0.00000 0.00000 0.00000 0.00000 2.53347 R15 2.18966 -0.00000 0.00000 -0.00000 -0.00000 2.18966 R16 2.03527 -0.00000 0.00000 -0.00000 -0.00000 2.03527 R17 2.03345 0.00000 0.00000 0.00000 0.00000 2.03345 R18 2.91675 -0.00000 0.00000 -0.00000 -0.00000 2.91675 R19 2.04768 -0.00000 0.00000 0.00000 0.00000 2.04768 R20 2.05702 -0.00000 0.00000 -0.00000 -0.00000 2.05702 R21 2.95420 0.00000 0.00000 0.00000 0.00000 2.95420 R22 2.77511 0.00000 0.00000 -0.00000 -0.00000 2.77511 R23 2.63483 0.00000 0.00000 0.00000 0.00000 2.63483 R24 2.62753 0.00000 0.00000 0.00000 0.00000 2.62753 R25 2.61390 -0.00000 0.00000 -0.00000 -0.00000 2.61390 R26 2.03921 0.00000 0.00000 0.00000 0.00000 2.03921 R27 2.63618 0.00000 0.00000 0.00000 0.00000 2.63618 R28 2.59433 0.00000 0.00000 -0.00000 -0.00000 2.59433 R29 2.04946 0.00000 0.00000 0.00000 0.00000 2.04946 R30 2.57046 -0.00000 0.00000 -0.00000 -0.00000 2.57046 R31 2.61316 0.00000 0.00000 0.00000 0.00000 2.61316 R32 2.04186 0.00000 0.00000 0.00000 0.00000 2.04186 R33 2.63261 0.00000 0.00000 -0.00000 -0.00000 2.63261 R34 2.03518 0.00000 0.00000 0.00000 0.00000 2.03518 R35 2.77465 0.00000 0.00000 -0.00000 -0.00000 2.77465 R36 2.64018 0.00000 0.00000 0.00000 0.00000 2.64018 R37 2.64122 -0.00000 0.00000 -0.00000 -0.00000 2.64122 R38 2.61167 -0.00000 0.00000 -0.00000 -0.00000 2.61167 R39 2.04217 0.00000 0.00000 0.00000 0.00000 2.04217 R40 2.64088 -0.00000 0.00000 0.00000 0.00000 2.64088 R41 2.04100 -0.00000 0.00000 -0.00000 -0.00000 2.04100 R42 2.64127 -0.00000 0.00000 0.00000 0.00000 2.64127 R43 2.69881 -0.00000 0.00000 0.00000 0.00000 2.69881 R44 2.61109 -0.00000 0.00000 -0.00000 -0.00000 2.61109 R45 2.04124 0.00000 0.00000 0.00000 0.00000 2.04124 R46 2.04053 -0.00000 0.00000 0.00000 0.00000 2.04053 A1 1.55286 -0.00000 0.00000 -0.00000 -0.00000 1.55286 A2 1.89948 0.00000 0.00000 0.00000 0.00000 1.89948 A3 1.78828 -0.00000 0.00000 -0.00000 -0.00000 1.78828 A4 1.78391 -0.00000 0.00000 -0.00000 -0.00000 1.78391 A5 1.91521 0.00000 0.00000 0.00000 0.00000 1.91521 A6 2.10281 -0.00000 0.00000 0.00000 0.00000 2.10281 A7 2.25650 -0.00000 0.00000 -0.00000 -0.00000 2.25650 A8 1.95894 0.00000 0.00000 -0.00000 -0.00000 1.95894 A9 2.01197 0.00000 0.00000 0.00000 0.00000 2.01197 A10 2.15007 -0.00000 0.00000 0.00000 0.00000 2.15007 A11 2.12112 -0.00000 0.00000 -0.00000 -0.00000 2.12112 A12 1.92524 0.00000 0.00000 0.00000 0.00000 1.92524 A13 2.21875 -0.00000 0.00000 -0.00000 -0.00000 2.21875 A14 2.13919 0.00000 0.00000 0.00000 0.00000 2.13919 A15 1.93450 -0.00000 0.00000 -0.00000 -0.00000 1.93450 A16 1.87756 0.00000 0.00000 0.00000 0.00000 1.87756 A17 1.91910 0.00000 0.00000 -0.00000 -0.00000 1.91910 A18 1.92570 0.00000 0.00000 0.00000 0.00000 1.92570 A19 1.88581 0.00000 0.00000 -0.00000 -0.00000 1.88581 A20 1.92151 -0.00000 0.00000 0.00000 0.00000 1.92151 A21 1.83263 -0.00000 0.00000 0.00000 0.00000 1.83263 A22 1.94308 -0.00000 0.00000 -0.00000 -0.00000 1.94308 A23 1.95931 0.00000 0.00000 0.00000 0.00000 1.95931 A24 1.91532 0.00000 0.00000 0.00000 0.00000 1.91532 A25 1.97051 0.00000 0.00000 0.00000 0.00000 1.97051 A26 1.84495 -0.00000 0.00000 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2.09162 A64 2.09527 0.00000 0.00000 0.00000 0.00000 2.09527 A65 2.09238 -0.00000 0.00000 -0.00000 -0.00000 2.09238 A66 2.09554 -0.00000 0.00000 -0.00000 -0.00000 2.09554 A67 2.09022 0.00000 0.00000 -0.00000 -0.00000 2.09022 A68 2.09117 -0.00000 0.00000 -0.00000 -0.00000 2.09117 A69 2.10179 -0.00000 0.00000 0.00000 0.00000 2.10179 A70 2.10512 -0.00000 0.00000 -0.00000 -0.00000 2.10512 A71 2.07568 0.00000 0.00000 0.00000 0.00000 2.07568 A72 2.10239 0.00000 0.00000 0.00000 0.00000 2.10239 A73 3.14039 0.00000 0.00000 0.00000 0.00000 3.14039 A74 3.14133 -0.00000 0.00000 -0.00000 -0.00000 3.14133 D1 -0.00331 -0.00000 0.00000 -0.00000 -0.00000 -0.00331 D2 3.08612 -0.00000 0.00000 0.00000 0.00000 3.08612 D3 -0.00231 0.00000 0.00000 -0.00000 -0.00000 -0.00231 D4 3.13036 -0.00000 0.00000 -0.00001 -0.00001 3.13036 D5 -2.86312 0.00000 0.00000 0.00000 0.00000 -2.86311 D6 -0.79163 0.00000 0.00000 0.00000 0.00000 -0.79163 D7 1.27285 -0.00000 0.00000 0.00000 0.00000 1.27286 D8 0.00408 0.00000 0.00000 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0.00822 D27 -3.08352 0.00000 0.00000 0.00000 0.00000 -3.08352 D28 -0.01022 -0.00000 0.00000 -0.00000 -0.00000 -0.01022 D29 -3.14069 0.00000 0.00000 0.00000 0.00000 -3.14069 D30 1.21083 -0.00000 0.00000 -0.00000 -0.00000 1.21083 D31 -0.87924 0.00000 0.00000 0.00000 0.00000 -0.87924 D32 -2.93236 0.00000 0.00000 0.00000 0.00000 -2.93236 D33 -2.99446 -0.00000 0.00000 0.00000 0.00000 -2.99446 D34 1.19865 0.00000 0.00000 0.00000 0.00000 1.19865 D35 -0.85447 0.00000 0.00000 0.00000 0.00000 -0.85447 D36 -0.89297 -0.00000 0.00000 0.00000 0.00000 -0.89297 D37 -2.98305 0.00000 0.00000 0.00000 0.00000 -2.98304 D38 1.24702 0.00000 0.00000 0.00000 0.00000 1.24702 D39 -0.07082 0.00000 0.00000 0.00000 0.00000 -0.07081 D40 -3.11477 0.00000 0.00000 0.00000 0.00000 -3.11477 D41 1.95042 -0.00000 0.00000 0.00000 0.00000 1.95042 D42 -1.09354 -0.00000 0.00000 0.00000 0.00000 -1.09354 D43 -2.20289 0.00000 0.00000 0.00000 0.00000 -2.20288 D44 1.03634 -0.00000 0.00000 0.00000 0.00000 1.03634 D45 0.08882 0.00000 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0.00000 0.00005 0.00005 -3.04876 D83 -3.13844 0.00000 0.00000 0.00000 0.00000 -3.13844 D84 0.01037 0.00000 0.00000 0.00000 0.00000 0.01038 D85 0.00330 -0.00000 0.00000 0.00000 0.00000 0.00331 D86 -3.13107 -0.00000 0.00000 0.00000 0.00000 -3.13106 D87 3.13867 -0.00000 0.00000 -0.00000 -0.00000 3.13867 D88 -0.00176 -0.00000 0.00000 -0.00000 -0.00000 -0.00176 D89 -0.00307 -0.00000 0.00000 -0.00000 -0.00000 -0.00307 D90 3.13969 0.00000 0.00000 -0.00000 -0.00000 3.13968 D91 -0.00119 0.00000 0.00000 -0.00000 -0.00000 -0.00119 D92 -3.14033 0.00000 0.00000 0.00000 0.00000 -3.14033 D93 3.13331 0.00000 0.00000 -0.00000 -0.00000 3.13330 D94 -0.00583 -0.00000 0.00000 -0.00000 -0.00000 -0.00583 D95 -0.00119 -0.00000 0.00000 -0.00000 -0.00000 -0.00119 D96 3.14154 -0.00000 0.00000 -0.00000 -0.00000 3.14154 D97 3.13796 0.00000 0.00000 -0.00000 -0.00000 3.13796 D98 -0.00250 -0.00000 0.00000 -0.00000 -0.00000 -0.00250 D99 0.00142 -0.00000 0.00000 0.00000 0.00000 0.00142 D100 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14100 D101 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D102 -0.00054 0.00000 0.00000 -0.00000 -0.00000 -0.00054 D103 0.00073 0.00000 0.00000 0.00000 0.00000 0.00073 D104 3.14114 -0.00000 0.00000 -0.00000 -0.00000 3.14114 D105 -3.14003 0.00000 0.00000 0.00000 0.00000 -3.14003 D106 0.00038 -0.00000 0.00000 0.00000 0.00000 0.00038 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=-6.860219D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230415 5.330082 7.763596 2 9 0 -0.203583 7.355446 1.467822 3 9 0 3.054948 10.102378 4.835543 4 8 0 2.795740 5.892480 5.092399 5 1 0 1.848579 5.713665 5.056487 6 7 0 4.825367 6.250005 1.486280 7 7 0 4.794782 8.246438 2.543002 8 7 0 4.713262 7.233234 3.433528 9 7 0 1.924310 7.702738 8.770838 10 7 0 -0.168182 9.200035 15.905339 11 6 0 4.864254 7.603932 1.395706 12 6 0 4.719663 6.055146 2.783234 13 6 0 4.478089 7.503260 4.826038 14 6 0 2.992695 7.285278 5.184378 15 6 0 2.086299 8.055943 4.170267 16 6 0 1.291248 7.347101 3.270553 17 6 0 0.557315 8.048045 2.330706 18 6 0 0.529608 9.442655 2.312426 19 6 0 1.357729 10.111262 3.179565 20 6 0 2.141011 9.441476 4.067300 21 6 0 2.641618 7.810409 6.510102 22 6 0 2.259319 7.094467 7.629693 23 6 0 1.765542 5.490817 9.380486 24 6 0 1.654980 6.829082 9.751419 25 6 0 1.266452 7.316554 11.080808 26 6 0 1.070490 6.442320 12.152850 27 6 0 0.701266 6.922709 13.394994 28 6 0 0.523249 8.296111 13.582258 29 6 0 0.719680 9.179044 12.516701 30 6 0 1.088476 8.688656 11.278687 31 6 0 0.141660 8.795877 14.864532 32 1 0 4.952238 8.129948 0.460007 33 1 0 4.647774 5.110987 3.294404 34 1 0 1.281006 6.268630 3.235138 35 1 0 -0.185312 9.941279 1.667089 36 1 0 2.660975 8.883474 6.635188 37 1 0 1.585614 4.618595 9.986063 38 1 0 1.211468 5.378272 12.027275 39 1 0 0.551860 6.243781 14.221578 40 1 0 0.581571 10.239927 12.665824 41 1 0 1.242797 9.360571 10.447612 42 1 0 4.763432 8.531811 5.012634 43 1 0 5.075300 6.832083 5.440653 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.047214 0.000000 3 F 5.659343 5.431870 0.000000 4 O 2.787683 4.926842 4.225684 0.000000 5 H 2.760683 4.448071 4.556858 0.964561 0.000000 6 N 6.854541 5.149046 5.403029 4.153469 4.679242 7 N 6.506590 5.189752 3.424511 4.004586 4.627381 8 N 5.341910 5.296632 3.598283 2.868164 3.626223 9 N 2.595714 7.614630 4.745858 4.191341 4.214090 10 N 9.328333 14.554919 11.564739 11.689501 11.572368 11 C 7.256550 5.074438 4.620422 4.568736 5.105754 12 C 5.614808 5.259224 4.833563 3.010014 3.677963 13 C 4.289987 5.763464 2.963247 2.344325 3.189057 14 C 3.325090 4.902439 2.839298 1.409658 1.948159 15 C 4.512549 3.610743 2.359825 2.456462 2.515584 16 C 5.013765 2.341886 3.626484 2.774625 2.483605 17 C 6.301022 1.342844 4.090558 4.157397 3.813997 18 C 7.037134 2.367988 3.630247 5.046518 4.814034 19 C 6.680914 3.600317 2.371265 4.850251 4.806521 20 C 5.529390 4.075037 1.364650 3.751648 3.867891 21 C 2.809333 5.807474 2.868469 2.389997 2.671750 22 C 1.769695 6.640983 4.181845 2.858387 2.949019 23 C 1.690052 8.364482 6.601937 4.428356 4.330534 24 C 2.555302 8.505840 6.069615 4.887231 4.829496 25 C 3.984870 9.724815 7.068442 6.342535 6.261036 26 C 4.674190 10.799394 8.418853 7.288949 7.175983 27 C 6.048752 11.969271 9.429439 8.624458 8.503459 28 C 6.750449 12.172621 9.283163 9.111496 9.006348 29 C 6.299908 11.236355 8.081227 8.380441 8.302895 30 C 4.993987 9.984986 6.883294 7.000250 6.938595 31 C 8.172999 13.478348 10.524961 10.534155 10.421677 32 H 8.281907 5.310182 5.160959 5.578154 6.049690 33 H 5.085794 5.648864 5.461335 2.696951 3.362089 34 H 4.721142 2.551192 4.517278 2.425969 1.986816 35 H 8.016625 2.593563 4.534792 6.083765 5.787699 36 H 3.753036 6.102642 2.208996 3.368145 3.633177 37 H 2.421021 9.124255 7.665421 5.199532 5.056585 38 H 4.384009 10.835757 8.799807 7.132098 7.007873 39 H 6.734829 12.824383 10.452363 9.407461 9.271537 40 H 7.131416 11.590166 8.212784 9.008862 8.943957 41 H 4.942082 9.313924 5.943862 6.566399 6.536905 42 H 4.922908 6.214561 2.327437 3.293059 4.054656 43 H 3.968053 6.627511 3.891377 2.490086 3.436593 6 7 8 9 10 6 N 0.000000 7 N 2.259058 0.000000 8 N 2.184281 1.351394 0.000000 9 N 7.974419 6.879038 6.040328 0.000000 10 N 15.541798 14.286092 13.536723 7.584295 0.000000 11 C 1.357510 1.316787 2.076760 7.940126 15.440285 12 C 1.315764 2.205701 1.345666 6.810283 14.351690 13 C 3.584025 2.421747 1.437812 4.703512 12.133334 14 C 4.255162 3.338894 2.455307 3.765424 11.340038 15 C 4.238831 3.165463 2.849661 4.616953 12.004314 16 C 4.108193 3.689565 3.427785 5.548008 12.853059 17 C 4.707682 4.247417 4.376303 6.592664 13.642730 18 C 5.415633 4.435742 4.862240 6.832539 13.612974 19 C 5.459032 3.961832 4.427996 6.114274 12.849283 20 C 4.904378 3.285438 3.448837 5.019306 12.063575 21 C 5.695824 4.534768 3.753685 2.374247 9.904368 22 C 6.711128 5.799140 4.863012 1.335828 8.877641 23 C 8.500435 7.970002 6.862316 2.299885 7.750567 24 C 8.871258 7.989276 7.030802 1.340654 6.842227 25 C 10.288750 9.284822 8.388583 2.432668 5.374177 26 C 11.309810 10.463000 9.482716 3.708863 4.818763 27 C 12.620547 11.673682 10.743525 4.846349 3.499142 28 C 13.000287 11.836960 11.030985 5.046268 2.586864 29 C 12.128732 10.814384 10.111326 4.202631 3.503085 30 C 10.761162 9.499708 8.763780 2.821340 4.821474 31 C 14.401257 13.182318 12.410046 6.442507 1.158718 32 H 2.145581 2.092183 3.114969 8.855550 16.307117 33 H 2.144345 3.227579 2.127810 6.642722 14.104943 34 H 3.952385 4.091136 3.570743 5.754519 13.085385 35 H 6.226163 5.333015 5.869399 7.741113 14.257542 36 H 6.175031 4.658855 4.145576 2.549081 9.697425 37 H 9.241419 8.880268 7.717139 3.332180 7.687862 38 H 11.177332 10.536505 9.463399 4.063947 5.616823 39 H 13.433195 12.585792 11.605098 5.807128 3.477492 40 H 12.606010 11.144356 10.552078 4.838511 3.483958 41 H 10.139818 8.737320 8.109690 2.454474 5.639452 42 H 4.200672 2.486263 2.045090 4.782475 11.975741 43 H 4.004790 3.236583 2.078591 4.666574 11.941984 11 12 13 14 15 11 C 0.000000 12 C 2.084437 0.000000 13 C 3.453467 2.515639 0.000000 14 C 4.237724 3.203301 1.543477 0.000000 15 C 3.952155 3.586315 2.540896 1.563297 0.000000 16 C 4.043190 3.696032 3.549630 2.561537 1.394291 17 C 4.429580 4.636978 4.679309 3.828358 2.392036 18 C 4.796919 5.408645 5.066557 4.355362 2.792459 19 C 4.665252 5.283158 4.387391 3.831263 2.395129 20 C 4.234387 4.445841 3.129584 2.573406 1.390431 21 C 5.580304 4.613975 2.510586 1.468524 2.417333 22 C 6.775531 5.533682 3.598685 2.560042 3.594718 23 C 8.821790 7.250451 5.670171 4.725814 5.816283 24 C 8.984307 7.651592 5.716979 4.780739 5.730662 25 C 10.335761 9.075547 7.033607 6.144004 6.998173 26 C 11.465519 10.062608 8.149816 7.277710 8.207149 27 C 12.719176 11.380229 9.382347 8.532076 9.396708 28 C 12.955133 11.800455 9.640579 8.811602 9.543918 29 C 11.972260 10.977203 8.722396 7.906701 8.531821 30 C 10.635151 9.606957 7.384533 6.537287 7.205943 31 C 14.322461 13.207099 11.011214 10.203710 10.894789 32 H 1.077018 3.123504 4.436190 5.183913 4.688828 33 H 3.141129 1.076057 2.845640 3.322473 4.000131 34 H 4.243372 3.474788 3.778441 2.786214 2.171969 35 H 5.570903 6.356618 6.137606 5.433727 3.870479 36 H 5.826134 5.203382 2.912030 2.183831 2.662874 37 H 9.667262 7.985405 6.581304 5.669855 6.774181 38 H 11.459784 9.910493 8.188052 7.323570 8.346725 39 H 13.599623 12.175462 10.260494 9.418778 10.327986 40 H 12.341207 11.502251 9.172483 8.397351 8.899915 41 H 9.906449 9.041965 6.746763 5.922045 6.466732 42 H 3.735411 3.332568 1.083584 2.172291 2.846590 43 H 4.123334 2.791412 1.088527 2.146697 3.470712 16 17 18 19 20 16 C 0.000000 17 C 1.383217 0.000000 18 C 2.426819 1.395005 0.000000 19 C 2.766458 2.370251 1.372861 0.000000 20 C 2.396520 2.732307 2.382478 1.360228 0.000000 21 C 3.540175 4.676338 4.974465 4.246738 2.979642 22 C 4.472481 5.646714 6.064586 5.451381 4.267679 23 C 6.403283 7.595961 8.191583 7.743788 6.631638 24 C 6.511703 7.599850 7.964662 7.351894 6.274555 25 C 7.810354 8.809213 9.052500 8.381430 7.380341 26 C 8.930990 9.965752 10.301869 9.698634 8.690056 27 C 10.150492 11.122300 11.366745 10.721605 9.768465 28 C 10.383723 11.254337 11.328005 10.592788 9.719230 29 C 9.443197 10.249879 10.209449 9.405225 8.572131 30 C 8.122260 8.986594 9.015247 8.227520 7.326573 31 C 11.740564 12.562993 12.574743 11.821485 10.999746 32 H 4.681332 4.777193 4.971349 4.923626 4.757696 33 H 4.033242 5.127072 6.056972 5.986680 5.063038 34 H 1.079101 2.123215 3.389754 3.843800 3.391026 35 H 3.388375 2.139210 1.084526 2.167361 3.379733 36 H 3.944283 4.863321 4.851976 3.891946 2.678764 37 H 7.254618 8.451214 9.125317 8.749272 7.655090 38 H 8.975680 10.078643 10.552840 10.035166 8.985258 39 H 11.031272 12.026979 12.331309 11.727442 10.763829 40 H 9.856125 10.565017 10.384179 9.518828 8.775191 41 H 7.454300 8.250865 8.166800 7.307617 6.443735 42 H 4.061336 5.011805 5.103531 4.177754 2.932276 43 H 4.392452 5.618053 6.104442 5.448475 4.159938 21 22 23 24 25 21 C 0.000000 22 C 1.382826 0.000000 23 C 3.793036 2.425034 0.000000 24 C 3.527406 2.222022 1.393115 0.000000 25 C 4.798575 3.597958 2.544307 1.468283 0.000000 26 C 6.015040 4.722030 3.012384 2.501616 1.397126 27 C 7.207961 5.974590 4.393093 3.767488 2.414540 28 C 7.398566 6.315926 5.202677 4.255386 2.787317 29 C 6.453390 5.531618 4.953049 3.747518 2.414461 30 C 5.091460 4.150599 3.779915 2.472142 1.397675 31 C 8.775957 7.728012 6.605692 5.683514 4.215462 32 H 6.484190 7.728417 9.833361 9.944572 11.271559 33 H 4.653198 5.332320 6.744770 7.321319 8.770744 34 H 3.867007 4.577250 6.213298 6.551022 7.915358 35 H 5.998910 7.045083 9.116411 8.856006 9.880025 36 H 1.080505 2.085884 4.455175 3.865676 4.915636 37 H 4.835817 3.483720 1.076972 2.223988 2.929046 38 H 6.196758 4.835499 2.706502 2.735154 2.157721 39 H 8.141761 6.862364 5.047390 4.641311 3.394985 40 H 6.931036 6.170200 5.894852 4.613006 3.395210 41 H 4.456869 3.756223 4.048088 2.657633 2.139977 42 H 2.695353 3.896862 6.108446 5.917588 7.108337 43 H 2.832606 3.576380 5.317498 5.502846 6.823005 26 27 28 29 30 26 C 0.000000 27 C 1.382035 0.000000 28 C 2.404001 1.397495 0.000000 29 C 2.783004 2.421319 1.397700 0.000000 30 C 2.410499 2.783389 2.404165 1.381727 0.000000 31 C 3.708796 2.445703 1.428147 2.448107 3.710288 32 H 12.435378 13.669018 13.850524 12.821038 11.501506 33 H 9.645801 10.994506 11.532417 10.818030 9.445480 34 H 8.921888 10.197382 10.571082 9.743358 8.401921 35 H 11.125239 12.142551 12.049061 10.913941 9.776217 36 H 6.239669 7.306164 7.292232 6.200660 4.906403 37 H 2.878592 4.208541 5.252177 5.286934 4.299235 38 H 1.080668 2.125146 3.377189 3.863582 3.396197 39 H 2.141969 1.080049 2.149792 3.398608 3.863415 40 H 3.863159 3.398522 2.149807 1.080178 2.141855 41 H 3.384334 3.863093 3.387746 2.141900 1.079801 42 H 8.305810 9.452743 9.564160 8.548793 7.265901 43 H 7.825856 9.078102 9.441943 8.634241 7.309191 31 32 33 34 35 31 C 0.000000 32 H 15.201166 0.000000 33 H 12.951885 4.152184 0.000000 34 H 11.955245 4.964252 3.560726 0.000000 35 H 13.251088 5.579641 7.024143 4.254083 0.000000 36 H 8.606783 6.629521 5.416628 4.505781 5.822569 37 H 6.582868 10.696238 7.375471 6.956320 10.033567 38 H 4.568867 12.464620 9.388433 8.837378 11.406379 39 H 2.663615 14.570580 11.724456 11.010638 13.108398 40 H 2.667043 13.135323 11.430815 10.256620 11.029482 41 H 4.586999 10.725047 8.990062 7.847379 8.914836 42 H 10.885329 4.574227 3.829846 4.517607 6.137536 43 H 10.816968 5.148439 2.784121 4.424754 7.181986 36 37 38 39 40 36 H 0.000000 37 H 5.529373 0.000000 38 H 6.592580 2.209896 0.000000 39 H 8.304798 4.652899 2.449318 0.000000 40 H 6.521691 6.307820 4.943704 4.288407 0.000000 41 H 4.095538 4.776703 4.284276 4.943136 2.476075 42 H 2.678932 7.081439 8.471507 10.381573 8.886897 43 H 3.385866 6.143142 7.773439 9.895063 9.165703 41 42 43 41 H 0.000000 42 H 6.528453 0.000000 43 H 6.793451 1.780319 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3366377 0.0584630 0.0557306 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.4823175717 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.4470715903 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-47478.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= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1741. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 2854 2708. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1741. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 1966 728. Error on total polarization charges = 0.00602 SCF Done: E(RPW6B95D3) = -1756.79213802 A.U. after 6 cycles NFock= 6 Conv=0.12D-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 -0.000000569 -0.000000057 -0.000000176 2 9 -0.000000995 0.000001112 0.000000365 3 9 0.000000473 -0.000000168 0.000000013 4 8 -0.000000857 -0.000000109 -0.000000156 5 1 -0.000000876 0.000000233 -0.000000038 6 7 -0.000001400 -0.000000481 -0.000000562 7 7 -0.000000547 -0.000000557 -0.000000405 8 7 -0.000000683 -0.000000579 -0.000000485 9 7 0.000000418 -0.000000059 0.000000033 10 7 0.000002024 0.000000135 0.000000519 11 6 -0.000000859 -0.000000452 -0.000000469 12 6 -0.000001135 -0.000000545 -0.000000498 13 6 -0.000000390 -0.000000613 -0.000000384 14 6 -0.000000434 -0.000000071 -0.000000183 15 6 -0.000000304 0.000000195 0.000000080 16 6 -0.000000649 0.000000561 0.000000134 17 6 -0.000000634 0.000000859 0.000000310 18 6 -0.000000200 0.000000804 0.000000406 19 6 0.000000178 0.000000536 0.000000282 20 6 0.000000081 0.000000150 0.000000150 21 6 -0.000000023 -0.000000152 -0.000000055 22 6 -0.000000095 -0.000000059 -0.000000081 23 6 -0.000000232 -0.000000051 -0.000000102 24 6 0.000000184 -0.000000019 0.000000058 25 6 0.000000608 -0.000000002 0.000000130 26 6 0.000000523 -0.000000018 0.000000097 27 6 0.000000853 0.000000080 0.000000221 28 6 0.000001337 0.000000072 0.000000338 29 6 0.000001440 0.000000064 0.000000405 30 6 0.000001089 0.000000047 0.000000256 31 6 0.000001746 0.000000074 0.000000348 32 1 -0.000000912 -0.000000445 -0.000000443 33 1 -0.000001382 -0.000000527 -0.000000594 34 1 -0.000001044 0.000000534 0.000000051 35 1 -0.000000131 0.000001092 0.000000552 36 1 0.000000364 -0.000000157 0.000000006 37 1 -0.000000410 -0.000000035 -0.000000094 38 1 0.000000160 -0.000000050 0.000000005 39 1 0.000000806 0.000000014 0.000000170 40 1 0.000001819 0.000000100 0.000000441 41 1 0.000001169 0.000000055 0.000000269 42 1 -0.000000032 -0.000000692 -0.000000376 43 1 -0.000000480 -0.000000816 -0.000000539 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002024 RMS 0.000000593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000123 RMS 0.000000025 Search for a local minimum. Step number 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= 1.41D-11 DEPred=-6.86D-12 R=-2.05D+00 Trust test=-2.05D+00 RLast= 9.88D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 Eigenvalues --- 0.00118 0.00374 0.00562 0.00670 0.01092 Eigenvalues --- 0.01192 0.01448 0.01524 0.01620 0.01842 Eigenvalues --- 0.01854 0.01887 0.01987 0.02093 0.02122 Eigenvalues --- 0.02124 0.02156 0.02182 0.02189 0.02216 Eigenvalues --- 0.02229 0.02235 0.02254 0.02260 0.02309 Eigenvalues --- 0.02316 0.02379 0.02430 0.02508 0.02523 Eigenvalues --- 0.02589 0.03442 0.04340 0.05220 0.05444 Eigenvalues --- 0.05612 0.06220 0.06337 0.07063 0.07480 Eigenvalues --- 0.08066 0.08121 0.09301 0.12795 0.13340 Eigenvalues --- 0.15384 0.15740 0.15838 0.15917 0.15987 Eigenvalues --- 0.16002 0.16007 0.16011 0.16043 0.16127 Eigenvalues --- 0.16250 0.16658 0.19948 0.21680 0.22053 Eigenvalues --- 0.22840 0.23067 0.23343 0.23425 0.23656 Eigenvalues --- 0.23944 0.24360 0.24790 0.24909 0.24939 Eigenvalues --- 0.25208 0.25849 0.25875 0.26305 0.26692 Eigenvalues --- 0.27597 0.31336 0.33003 0.34352 0.34673 Eigenvalues --- 0.34937 0.35396 0.35500 0.35800 0.35862 Eigenvalues --- 0.35884 0.35951 0.35999 0.36098 0.36286 Eigenvalues --- 0.36454 0.36566 0.37041 0.38380 0.39857 Eigenvalues --- 0.40607 0.41202 0.41747 0.42306 0.43012 Eigenvalues --- 0.43751 0.44637 0.45067 0.46122 0.46270 Eigenvalues --- 0.46810 0.47257 0.47452 0.47828 0.49460 Eigenvalues --- 0.49959 0.51695 0.52344 0.52817 0.53536 Eigenvalues --- 0.53623 0.54434 0.54755 0.56347 0.57064 Eigenvalues --- 0.60987 0.67491 1.28703 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 152 151 150 149 148 147 146 145 144 143 RFO step: Lambda=-6.42796524D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.17850229D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001613 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34424 -0.00000 0.00000 -0.00000 -0.00000 3.34424 R2 3.19374 -0.00000 0.00000 -0.00000 -0.00000 3.19374 R3 2.53761 0.00000 0.00000 0.00000 0.00000 2.53761 R4 2.57882 -0.00000 0.00000 0.00000 0.00000 2.57882 R5 1.82276 -0.00000 0.00000 -0.00000 -0.00000 1.82276 R6 2.66387 0.00000 0.00000 0.00000 0.00000 2.66387 R7 2.56532 0.00000 0.00000 0.00000 0.00000 2.56532 R8 2.48643 0.00000 0.00000 0.00000 0.00000 2.48643 R9 2.55376 0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48837 0.00000 0.00000 -0.00000 -0.00000 2.48837 R11 2.54294 -0.00000 0.00000 -0.00000 -0.00000 2.54294 R12 2.71707 0.00000 0.00000 0.00000 0.00000 2.71707 R13 2.52435 -0.00000 0.00000 -0.00000 -0.00000 2.52435 R14 2.53347 0.00000 0.00000 0.00000 0.00000 2.53347 R15 2.18966 0.00000 0.00000 0.00000 0.00000 2.18966 R16 2.03527 0.00000 0.00000 0.00000 0.00000 2.03527 R17 2.03345 -0.00000 0.00000 -0.00000 -0.00000 2.03345 R18 2.91675 0.00000 0.00000 0.00000 0.00000 2.91675 R19 2.04768 0.00000 0.00000 -0.00000 -0.00000 2.04768 R20 2.05702 0.00000 0.00000 -0.00000 -0.00000 2.05702 R21 2.95420 -0.00000 0.00000 -0.00000 -0.00000 2.95420 R22 2.77511 -0.00000 0.00000 0.00000 0.00000 2.77511 R23 2.63483 -0.00000 0.00000 -0.00000 -0.00000 2.63483 R24 2.62753 -0.00000 0.00000 -0.00000 -0.00000 2.62753 R25 2.61390 0.00000 0.00000 0.00000 0.00000 2.61390 R26 2.03921 -0.00000 0.00000 -0.00000 -0.00000 2.03921 R27 2.63618 -0.00000 0.00000 -0.00000 -0.00000 2.63618 R28 2.59433 0.00000 0.00000 0.00000 0.00000 2.59433 R29 2.04946 -0.00000 0.00000 0.00000 0.00000 2.04946 R30 2.57046 0.00000 0.00000 0.00000 0.00000 2.57046 R31 2.61316 -0.00000 0.00000 -0.00000 -0.00000 2.61316 R32 2.04186 -0.00000 0.00000 -0.00000 -0.00000 2.04186 R33 2.63261 0.00000 0.00000 0.00000 0.00000 2.63261 R34 2.03518 0.00000 0.00000 0.00000 0.00000 2.03518 R35 2.77465 -0.00000 0.00000 0.00000 0.00000 2.77465 R36 2.64018 -0.00000 0.00000 0.00000 0.00000 2.64018 R37 2.64122 -0.00000 0.00000 0.00000 0.00000 2.64122 R38 2.61167 0.00000 0.00000 0.00000 0.00000 2.61167 R39 2.04217 0.00000 0.00000 -0.00000 -0.00000 2.04217 R40 2.64088 -0.00000 0.00000 -0.00000 -0.00000 2.64088 R41 2.04100 -0.00000 0.00000 -0.00000 -0.00000 2.04100 R42 2.64127 -0.00000 0.00000 -0.00000 -0.00000 2.64127 R43 2.69881 -0.00000 0.00000 -0.00000 -0.00000 2.69881 R44 2.61109 0.00000 0.00000 0.00000 0.00000 2.61109 R45 2.04124 -0.00000 0.00000 -0.00000 -0.00000 2.04124 R46 2.04053 0.00000 0.00000 -0.00000 -0.00000 2.04053 A1 1.55286 0.00000 0.00000 0.00000 0.00000 1.55286 A2 1.89948 -0.00000 0.00000 -0.00000 -0.00000 1.89948 A3 1.78828 0.00000 0.00000 0.00000 0.00000 1.78828 A4 1.78391 0.00000 0.00000 0.00000 0.00000 1.78391 A5 1.91521 -0.00000 0.00000 -0.00000 -0.00000 1.91521 A6 2.10281 -0.00000 0.00000 -0.00000 -0.00000 2.10281 A7 2.25650 0.00000 0.00000 0.00000 0.00000 2.25650 A8 1.95894 -0.00000 0.00000 0.00000 0.00000 1.95894 A9 2.01197 -0.00000 0.00000 -0.00000 -0.00000 2.01197 A10 2.15007 0.00000 0.00000 -0.00000 -0.00000 2.15007 A11 2.12112 0.00000 0.00000 0.00000 0.00000 2.12112 A12 1.92524 0.00000 0.00000 0.00000 0.00000 1.92524 A13 2.21875 -0.00000 0.00000 0.00000 0.00000 2.21875 A14 2.13919 -0.00000 0.00000 -0.00000 -0.00000 2.13919 A15 1.93450 0.00000 0.00000 0.00000 0.00000 1.93450 A16 1.87756 -0.00000 0.00000 -0.00000 -0.00000 1.87756 A17 1.91910 -0.00000 0.00000 0.00000 0.00000 1.91910 A18 1.92570 -0.00000 0.00000 -0.00000 -0.00000 1.92570 A19 1.88581 -0.00000 0.00000 0.00000 0.00000 1.88581 A20 1.92151 0.00000 0.00000 -0.00000 -0.00000 1.92151 A21 1.83263 0.00000 0.00000 -0.00000 -0.00000 1.83263 A22 1.94308 0.00000 0.00000 0.00000 0.00000 1.94308 A23 1.95931 -0.00000 0.00000 -0.00000 -0.00000 1.95931 A24 1.91532 -0.00000 0.00000 -0.00000 -0.00000 1.91532 A25 1.97051 0.00000 0.00000 -0.00000 -0.00000 1.97051 A26 1.84494 0.00000 0.00000 0.00000 0.00000 1.84494 A27 2.09276 0.00000 0.00000 0.00000 0.00000 2.09276 A28 2.11351 -0.00000 0.00000 -0.00000 -0.00000 2.11351 A29 2.07288 -0.00000 0.00000 -0.00000 -0.00000 2.07288 A30 2.07531 0.00000 0.00000 0.00000 0.00000 2.07531 A31 2.13493 0.00000 0.00000 -0.00000 -0.00000 2.13493 A32 2.07045 -0.00000 0.00000 0.00000 0.00000 2.07045 A33 2.06678 0.00000 0.00000 0.00000 0.00000 2.06678 A34 2.08972 -0.00000 0.00000 -0.00000 -0.00000 2.08972 A35 2.12474 0.00000 0.00000 0.00000 0.00000 2.12474 A36 2.05626 -0.00000 0.00000 0.00000 0.00000 2.05626 A37 2.07205 -0.00000 0.00000 -0.00000 -0.00000 2.07205 A38 2.15264 0.00000 0.00000 0.00000 0.00000 2.15264 A39 2.11738 -0.00000 0.00000 -0.00000 -0.00000 2.11738 A40 2.05698 -0.00000 0.00000 -0.00000 -0.00000 2.05698 A41 2.11133 0.00000 0.00000 -0.00000 -0.00000 2.11133 A42 2.11337 0.00000 0.00000 0.00000 0.00000 2.11337 A43 2.22921 -0.00000 0.00000 -0.00000 -0.00000 2.22921 A44 2.04357 0.00000 0.00000 0.00000 0.00000 2.04357 A45 2.01020 0.00000 0.00000 0.00000 0.00000 2.01020 A46 1.96628 0.00000 0.00000 -0.00000 -0.00000 1.96628 A47 2.19193 -0.00000 0.00000 -0.00000 -0.00000 2.19193 A48 2.12377 0.00000 0.00000 0.00000 0.00000 2.12377 A49 1.94758 0.00000 0.00000 0.00000 0.00000 1.94758 A50 2.10236 -0.00000 0.00000 -0.00000 -0.00000 2.10236 A51 2.23321 0.00000 0.00000 0.00000 0.00000 2.23321 A52 1.99908 -0.00000 0.00000 -0.00000 -0.00000 1.99908 A53 2.09328 0.00000 0.00000 -0.00000 -0.00000 2.09328 A54 2.19076 -0.00000 0.00000 0.00000 0.00000 2.19076 A55 2.12246 -0.00000 0.00000 0.00000 0.00000 2.12246 A56 2.08037 0.00000 0.00000 -0.00000 -0.00000 2.08037 A57 2.08036 -0.00000 0.00000 -0.00000 -0.00000 2.08036 A58 2.10554 -0.00000 0.00000 0.00000 0.00000 2.10554 A59 2.10442 -0.00000 0.00000 0.00000 0.00000 2.10442 A60 2.07321 0.00000 0.00000 -0.00000 -0.00000 2.07321 A61 2.08986 0.00000 0.00000 0.00000 0.00000 2.08986 A62 2.10170 -0.00000 0.00000 -0.00000 -0.00000 2.10170 A63 2.09162 0.00000 0.00000 0.00000 0.00000 2.09162 A64 2.09527 0.00000 0.00000 -0.00000 -0.00000 2.09527 A65 2.09238 -0.00000 0.00000 -0.00000 -0.00000 2.09238 A66 2.09554 -0.00000 0.00000 0.00000 0.00000 2.09554 A67 2.09022 0.00000 0.00000 0.00000 0.00000 2.09022 A68 2.09117 0.00000 0.00000 0.00000 0.00000 2.09117 A69 2.10179 -0.00000 0.00000 -0.00000 -0.00000 2.10179 A70 2.10512 -0.00000 0.00000 0.00000 0.00000 2.10512 A71 2.07568 -0.00000 0.00000 -0.00000 -0.00000 2.07568 A72 2.10239 0.00000 0.00000 -0.00000 -0.00000 2.10239 A73 3.14039 -0.00000 0.00000 -0.00000 -0.00000 3.14039 A74 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D1 -0.00331 0.00000 0.00000 0.00000 0.00000 -0.00331 D2 3.08612 -0.00000 0.00000 -0.00000 -0.00000 3.08612 D3 -0.00231 -0.00000 0.00000 0.00000 0.00000 -0.00231 D4 3.13036 0.00000 0.00000 0.00000 0.00000 3.13036 D5 -2.86311 -0.00000 0.00000 -0.00000 -0.00000 -2.86312 D6 -0.79163 -0.00000 0.00000 -0.00000 -0.00000 -0.79163 D7 1.27286 -0.00000 0.00000 -0.00000 -0.00000 1.27285 D8 0.00409 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0.00000 -0.00000 -0.00000 0.00822 D27 -3.08352 0.00000 0.00000 -0.00000 -0.00000 -3.08352 D28 -0.01022 0.00000 0.00000 0.00000 0.00000 -0.01022 D29 -3.14069 -0.00000 0.00000 -0.00000 -0.00000 -3.14069 D30 1.21083 0.00000 0.00000 0.00000 0.00000 1.21083 D31 -0.87924 -0.00000 0.00000 0.00000 0.00000 -0.87924 D32 -2.93236 -0.00000 0.00000 -0.00000 -0.00000 -2.93236 D33 -2.99446 0.00000 0.00000 0.00000 0.00000 -2.99446 D34 1.19865 -0.00000 0.00000 0.00000 0.00000 1.19865 D35 -0.85447 -0.00000 0.00000 -0.00000 -0.00000 -0.85447 D36 -0.89297 0.00000 0.00000 0.00000 0.00000 -0.89297 D37 -2.98304 -0.00000 0.00000 -0.00000 -0.00000 -2.98304 D38 1.24702 -0.00000 0.00000 -0.00000 -0.00000 1.24702 D39 -0.07081 -0.00000 0.00000 -0.00000 -0.00000 -0.07081 D40 -3.11477 -0.00000 0.00000 -0.00000 -0.00000 -3.11477 D41 1.95042 0.00000 0.00000 -0.00000 -0.00000 1.95042 D42 -1.09354 0.00000 0.00000 -0.00000 -0.00000 -1.09354 D43 -2.20288 0.00000 0.00000 -0.00000 -0.00000 -2.20289 D44 1.03634 0.00000 0.00000 -0.00000 -0.00000 1.03634 D45 0.08882 -0.00000 0.00000 0.00000 0.00000 0.08882 D46 -3.02962 -0.00000 0.00000 0.00000 0.00000 -3.02962 D47 -1.97871 -0.00000 0.00000 0.00000 0.00000 -1.97871 D48 1.18604 -0.00000 0.00000 0.00000 0.00000 1.18604 D49 2.21044 0.00000 0.00000 0.00000 0.00000 2.21045 D50 -0.90800 -0.00000 0.00000 0.00000 0.00000 -0.90800 D51 -3.07612 0.00000 0.00000 0.00000 0.00000 -3.07612 D52 -0.01163 0.00000 0.00000 0.00000 0.00000 -0.01163 D53 -0.02989 -0.00000 0.00000 -0.00000 -0.00000 -0.02989 D54 3.03459 -0.00000 0.00000 0.00000 0.00000 3.03459 D55 0.05172 0.00000 0.00000 0.00000 0.00000 0.05172 D56 3.13505 -0.00000 0.00000 -0.00000 -0.00000 3.13505 D57 -2.99332 0.00000 0.00000 0.00000 0.00000 -2.99332 D58 0.09000 0.00000 0.00000 -0.00000 -0.00000 0.09000 D59 3.13999 -0.00000 0.00000 -0.00000 -0.00000 3.13999 D60 -0.06866 0.00000 0.00000 0.00000 0.00000 -0.06866 D61 0.07263 -0.00000 0.00000 -0.00000 -0.00000 0.07263 D62 -3.13603 0.00000 0.00000 -0.00000 -0.00000 -3.13603 D63 -3.10264 0.00000 0.00000 0.00000 0.00000 -3.10264 D64 0.10828 -0.00000 0.00000 -0.00000 -0.00000 0.10828 D65 0.10687 0.00000 0.00000 -0.00000 -0.00000 0.10687 D66 -2.96539 -0.00000 0.00000 -0.00000 -0.00000 -2.96539 D67 -0.04617 -0.00000 0.00000 -0.00000 -0.00000 -0.04617 D68 3.02264 -0.00000 0.00000 0.00000 0.00000 3.02264 D69 3.03001 -0.00000 0.00000 -0.00000 -0.00000 3.03001 D70 -0.05150 0.00000 0.00000 0.00000 0.00000 -0.05150 D71 0.09394 -0.00000 0.00000 -0.00000 -0.00000 0.09394 D72 -3.10423 -0.00000 0.00000 -0.00000 -0.00000 -3.10423 D73 -3.07043 -0.00000 0.00000 0.00000 0.00000 -3.07043 D74 0.01459 -0.00000 0.00000 -0.00000 -0.00000 0.01459 D75 0.00763 -0.00000 0.00000 -0.00000 -0.00000 0.00762 D76 3.13737 0.00000 0.00000 0.00000 0.00000 3.13738 D77 -3.12421 -0.00000 0.00000 -0.00000 -0.00000 -3.12421 D78 0.00554 -0.00000 0.00000 -0.00000 -0.00000 0.00554 D79 -3.06104 -0.00000 0.00000 -0.00003 -0.00003 -3.06107 D80 0.08040 -0.00000 0.00000 -0.00003 -0.00003 0.08038 D81 0.09299 -0.00000 0.00000 -0.00003 -0.00003 0.09296 D82 -3.04876 -0.00000 0.00000 -0.00003 -0.00003 -3.04879 D83 -3.13844 -0.00000 0.00000 -0.00000 -0.00000 -3.13844 D84 0.01038 -0.00000 0.00000 -0.00000 -0.00000 0.01037 D85 0.00331 0.00000 0.00000 -0.00000 -0.00000 0.00330 D86 -3.13106 0.00000 0.00000 -0.00000 -0.00000 -3.13107 D87 3.13867 0.00000 0.00000 0.00000 0.00000 3.13867 D88 -0.00176 0.00000 0.00000 0.00000 0.00000 -0.00176 D89 -0.00307 0.00000 0.00000 0.00000 0.00000 -0.00307 D90 3.13968 -0.00000 0.00000 0.00000 0.00000 3.13969 D91 -0.00119 -0.00000 0.00000 0.00000 0.00000 -0.00119 D92 -3.14033 -0.00000 0.00000 -0.00000 -0.00000 -3.14033 D93 3.13330 -0.00000 0.00000 0.00000 0.00000 3.13331 D94 -0.00583 0.00000 0.00000 0.00000 0.00000 -0.00583 D95 -0.00119 0.00000 0.00000 0.00000 0.00000 -0.00119 D96 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 D97 3.13796 -0.00000 0.00000 0.00000 0.00000 3.13796 D98 -0.00250 0.00000 0.00000 0.00000 0.00000 -0.00250 D99 0.00142 0.00000 0.00000 -0.00000 -0.00000 0.00142 D100 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D101 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D102 -0.00054 -0.00000 0.00000 0.00000 0.00000 -0.00054 D103 0.00073 -0.00000 0.00000 -0.00000 -0.00000 0.00073 D104 3.14114 0.00000 0.00000 0.00000 0.00000 3.14114 D105 -3.14003 -0.00000 0.00000 -0.00000 -0.00000 -3.14003 D106 0.00038 0.00000 0.00000 -0.00000 -0.00000 0.00038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000098 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-2.403100D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230420 5.330084 7.763597 2 9 0 -0.203580 7.355432 1.467815 3 9 0 3.054935 10.102380 4.835540 4 8 0 2.795742 5.892481 5.092401 5 1 0 1.848582 5.713662 5.056490 6 7 0 4.825375 6.250011 1.486283 7 7 0 4.794780 8.246444 2.543004 8 7 0 4.713262 7.233241 3.433531 9 7 0 1.924306 7.702738 8.770838 10 7 0 -0.168173 9.200035 15.905343 11 6 0 4.864258 7.603938 1.395709 12 6 0 4.719669 6.055152 2.783237 13 6 0 4.478085 7.503268 4.826039 14 6 0 2.992691 7.285280 5.184378 15 6 0 2.086294 8.055940 4.170264 16 6 0 1.291248 7.347094 3.270549 17 6 0 0.557314 8.048035 2.330701 18 6 0 0.529602 9.442645 2.312419 19 6 0 1.357719 10.111256 3.179558 20 6 0 2.141001 9.441473 4.067296 21 6 0 2.641611 7.810411 6.510101 22 6 0 2.259316 7.094469 7.629692 23 6 0 1.765547 5.490817 9.380487 24 6 0 1.654979 6.829082 9.751420 25 6 0 1.266452 7.316553 11.080809 26 6 0 1.070464 6.442317 12.152844 27 6 0 0.701242 6.922706 13.394988 28 6 0 0.523253 8.296111 13.582260 29 6 0 0.719709 9.179046 12.516710 30 6 0 1.088503 8.688658 11.278695 31 6 0 0.141667 8.795877 14.864534 32 1 0 4.952243 8.129954 0.460009 33 1 0 4.647782 5.110994 3.294408 34 1 0 1.281010 6.268623 3.235136 35 1 0 -0.185319 9.941265 1.667080 36 1 0 2.660963 8.883477 6.635186 37 1 0 1.585627 4.618594 9.986065 38 1 0 1.211417 5.378266 12.027263 39 1 0 0.551815 6.243776 14.221567 40 1 0 0.581623 10.239931 12.665838 41 1 0 1.242844 9.360575 10.447626 42 1 0 4.763424 8.531819 5.012635 43 1 0 5.075298 6.832093 5.440656 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.047216 0.000000 3 F 5.659342 5.431870 0.000000 4 O 2.787681 4.926843 4.225683 0.000000 5 H 2.760681 4.448074 4.556857 0.964561 0.000000 6 N 6.854541 5.149047 5.403029 4.153472 4.679247 7 N 6.506589 5.189753 3.424511 4.004588 4.627384 8 N 5.341908 5.296631 3.598282 2.868165 3.626225 9 N 2.595714 7.614634 4.745859 4.191340 4.214088 10 N 9.328333 14.554931 11.564739 11.689500 11.572368 11 C 7.256550 5.074439 4.620422 4.568739 5.105758 12 C 5.614808 5.259224 4.833563 3.010016 3.677966 13 C 4.289985 5.763464 2.963246 2.344325 3.189057 14 C 3.325090 4.902439 2.839298 1.409658 1.948159 15 C 4.512549 3.610743 2.359825 2.456462 2.515585 16 C 5.013766 2.341886 3.626484 2.774625 2.483608 17 C 6.301024 1.342844 4.090558 4.157398 3.814000 18 C 7.037136 2.367988 3.630247 5.046519 4.814037 19 C 6.680915 3.600317 2.371265 4.850251 4.806522 20 C 5.529390 4.075037 1.364651 3.751648 3.867892 21 C 2.809333 5.807475 2.868469 2.389997 2.671748 22 C 1.769695 6.640985 4.181845 2.858386 2.949017 23 C 1.690052 8.364486 6.601937 4.428354 4.330532 24 C 2.555302 8.505844 6.069615 4.887230 4.829494 25 C 3.984870 9.724821 7.068443 6.342534 6.261034 26 C 4.674190 10.799389 8.418855 7.288948 7.175977 27 C 6.048752 11.969269 9.429441 8.624456 8.503454 28 C 6.750450 12.172630 9.283164 9.111495 9.006347 29 C 6.299908 11.236374 8.081225 8.380441 8.302898 30 C 4.993987 9.985005 6.883293 7.000250 6.938599 31 C 8.173000 13.478359 10.524961 10.534154 10.421676 32 H 8.281907 5.310185 5.160960 5.578156 6.049695 33 H 5.085793 5.648864 5.461335 2.696953 3.362093 34 H 4.721143 2.551192 4.517277 2.425970 1.986819 35 H 8.016627 2.593563 4.534792 6.083765 5.787701 36 H 3.753036 6.102642 2.208996 3.368145 3.633176 37 H 2.421021 9.124260 7.665421 5.199530 5.056583 38 H 4.384009 10.835743 8.799811 7.132097 7.007862 39 H 6.734830 12.824375 10.452365 9.407459 9.271530 40 H 7.131417 11.590194 8.212781 9.008862 8.943963 41 H 4.942082 9.313954 5.943859 6.566399 6.536913 42 H 4.922906 6.214560 2.327436 3.293059 4.054656 43 H 3.968050 6.627511 3.891376 2.490086 3.436593 6 7 8 9 10 6 N 0.000000 7 N 2.259058 0.000000 8 N 2.184281 1.351394 0.000000 9 N 7.974419 6.879038 6.040328 0.000000 10 N 15.541797 14.286089 13.536720 7.584295 0.000000 11 C 1.357510 1.316787 2.076760 7.940127 15.440284 12 C 1.315764 2.205701 1.345666 6.810283 14.351688 13 C 3.584025 2.421747 1.437812 4.703511 12.133330 14 C 4.255164 3.338895 2.455308 3.765424 11.340037 15 C 4.238833 3.165464 2.849662 4.616954 12.004318 16 C 4.108194 3.689565 3.427785 5.548010 12.853066 17 C 4.707683 4.247417 4.376303 6.592667 13.642739 18 C 5.415633 4.435742 4.862239 6.832543 13.612983 19 C 5.459033 3.961832 4.427995 6.114277 12.849290 20 C 4.904378 3.285438 3.448837 5.019308 12.063578 21 C 5.695826 4.534769 3.753685 2.374247 9.904368 22 C 6.711129 5.799140 4.863012 1.335828 8.877641 23 C 8.500434 7.970001 6.862314 2.299885 7.750568 24 C 8.871258 7.989276 7.030801 1.340654 6.842227 25 C 10.288750 9.284822 8.388582 2.432668 5.374177 26 C 11.309813 10.463003 9.482720 3.708864 4.818763 27 C 12.620549 11.673684 10.743527 4.846349 3.499141 28 C 13.000286 11.836958 11.030982 5.046268 2.586864 29 C 12.128729 10.814378 10.111319 4.202630 3.503085 30 C 10.761159 9.499703 8.763773 2.821339 4.821474 31 C 14.401256 13.182316 12.410043 6.442506 1.158718 32 H 2.145581 2.092183 3.114969 8.855551 16.307117 33 H 2.144345 3.227579 2.127810 6.642722 14.104941 34 H 3.952387 4.091138 3.570743 5.754521 13.085391 35 H 6.226163 5.333014 5.869398 7.741117 14.257554 36 H 6.175032 4.658856 4.145577 2.549082 9.697424 37 H 9.241417 8.880266 7.717136 3.332180 7.687865 38 H 11.177338 10.536513 9.463407 4.063949 5.616822 39 H 13.433198 12.585797 11.605103 5.807129 3.477492 40 H 12.606005 11.144347 10.552068 4.838510 3.483958 41 H 10.139813 8.737310 8.109678 2.454471 5.639452 42 H 4.200672 2.486263 2.045090 4.782474 11.975735 43 H 4.004791 3.236583 2.078591 4.666572 11.941977 11 12 13 14 15 11 C 0.000000 12 C 2.084437 0.000000 13 C 3.453467 2.515640 0.000000 14 C 4.237725 3.203302 1.543477 0.000000 15 C 3.952157 3.586316 2.540896 1.563297 0.000000 16 C 4.043192 3.696033 3.549630 2.561537 1.394291 17 C 4.429582 4.636978 4.679309 3.828358 2.392036 18 C 4.796920 5.408645 5.066556 4.355362 2.792459 19 C 4.665252 5.283158 4.387390 3.831263 2.395129 20 C 4.234388 4.445841 3.129584 2.573405 1.390431 21 C 5.580305 4.613976 2.510586 1.468524 2.417333 22 C 6.775532 5.533683 3.598684 2.560042 3.594719 23 C 8.821790 7.250449 5.670169 4.725814 5.816284 24 C 8.984307 7.651592 5.716977 4.780739 5.730664 25 C 10.335761 9.075546 7.033604 6.144004 6.998175 26 C 11.465522 10.062610 8.149820 7.277711 8.207148 27 C 12.719178 11.380231 9.382349 8.532076 9.396708 28 C 12.955132 11.800453 9.640575 8.811602 9.543921 29 C 11.972256 10.977198 8.722387 7.906700 8.531827 30 C 10.635148 9.606952 7.384523 6.537286 7.205949 31 C 14.322460 13.207097 11.011210 10.203709 10.894792 32 H 1.077018 3.123504 4.436190 5.183915 4.688830 33 H 3.141129 1.076057 2.845640 3.322474 4.000132 34 H 4.243374 3.474789 3.778441 2.786214 2.171969 35 H 5.570903 6.356617 6.137605 5.433727 3.870479 36 H 5.826135 5.203383 2.912030 2.183832 2.662874 37 H 9.667260 7.985402 6.581301 5.669854 6.774183 38 H 11.459790 9.910500 8.188062 7.323572 8.346722 39 H 13.599627 12.175466 10.260500 9.418779 10.327984 40 H 12.341201 11.502244 9.172469 8.397349 8.899923 41 H 9.906443 9.041957 6.746748 5.922043 6.466742 42 H 3.735410 3.332568 1.083584 2.172291 2.846590 43 H 4.123334 2.791413 1.088527 2.146697 3.470712 16 17 18 19 20 16 C 0.000000 17 C 1.383217 0.000000 18 C 2.426819 1.395005 0.000000 19 C 2.766458 2.370251 1.372862 0.000000 20 C 2.396520 2.732306 2.382478 1.360228 0.000000 21 C 3.540175 4.676339 4.974465 4.246738 2.979642 22 C 4.472483 5.646716 6.064588 5.451383 4.267680 23 C 6.403286 7.595965 8.191587 7.743791 6.631640 24 C 6.511706 7.599854 7.964667 7.351897 6.274557 25 C 7.810358 8.809218 9.052506 8.381435 7.380344 26 C 8.930987 9.965749 10.301867 9.698633 8.690056 27 C 10.150491 11.122299 11.366745 10.721605 9.768466 28 C 10.383728 11.254345 11.328013 10.592794 9.719233 29 C 9.443209 10.249895 10.209465 9.405237 8.572137 30 C 8.122272 8.986610 9.015263 8.227532 7.326579 31 C 11.740570 12.563002 12.574752 11.821492 10.999749 32 H 4.681334 4.777195 4.971351 4.923627 4.757697 33 H 4.033242 5.127072 6.056972 5.986679 5.063039 34 H 1.079101 2.123215 3.389754 3.843801 3.391025 35 H 3.388375 2.139210 1.084526 2.167361 3.379733 36 H 3.944283 4.863321 4.851977 3.891947 2.678764 37 H 7.254621 8.451218 9.125322 8.749275 7.655091 38 H 8.975672 10.078632 10.552830 10.035162 8.985256 39 H 11.031267 12.026973 12.331304 11.727440 10.763828 40 H 9.856142 10.565040 10.384202 9.518844 8.775199 41 H 7.454319 8.250890 8.166825 7.307634 6.443744 42 H 4.061335 5.011804 5.103530 4.177753 2.932275 43 H 4.392451 5.618053 6.104441 5.448474 4.159937 21 22 23 24 25 21 C 0.000000 22 C 1.382826 0.000000 23 C 3.793035 2.425034 0.000000 24 C 3.527406 2.222022 1.393115 0.000000 25 C 4.798575 3.597958 2.544308 1.468283 0.000000 26 C 6.015042 4.722031 3.012384 2.501616 1.397126 27 C 7.207962 5.974591 4.393093 3.767489 2.414540 28 C 7.398565 6.315926 5.202678 4.255386 2.787317 29 C 6.453388 5.531618 4.953050 3.747518 2.414461 30 C 5.091458 4.150598 3.779916 2.472142 1.397675 31 C 8.775956 7.728012 6.605693 5.683514 4.215462 32 H 6.484192 7.728418 9.833361 9.944573 11.271559 33 H 4.653199 5.332320 6.744769 7.321318 8.770743 34 H 3.867007 4.577251 6.213300 6.551025 7.915362 35 H 5.998911 7.045086 9.116415 8.856011 9.880032 36 H 1.080505 2.085884 4.455175 3.865677 4.915636 37 H 4.835817 3.483720 1.076972 2.223989 2.929047 38 H 6.196761 4.835501 2.706501 2.735155 2.157721 39 H 8.141762 6.862365 5.047390 4.641311 3.394985 40 H 6.931033 6.170199 5.894853 4.613006 3.395210 41 H 4.456866 3.756222 4.048090 2.657633 2.139977 42 H 2.695353 3.896860 6.108444 5.917586 7.108334 43 H 2.832606 3.576378 5.317494 5.502843 6.823000 26 27 28 29 30 26 C 0.000000 27 C 1.382035 0.000000 28 C 2.404001 1.397495 0.000000 29 C 2.783004 2.421319 1.397700 0.000000 30 C 2.410499 2.783389 2.404165 1.381727 0.000000 31 C 3.708796 2.445702 1.428146 2.448107 3.710288 32 H 12.435381 13.669021 13.850524 12.821036 11.501504 33 H 9.645803 10.994508 11.532416 10.818025 9.445475 34 H 8.921884 10.197380 10.571087 9.743369 8.401933 35 H 11.125236 12.142550 12.049071 10.913961 9.776236 36 H 6.239671 7.306166 7.292231 6.200658 4.906400 37 H 2.878592 4.208542 5.252179 5.286937 4.299237 38 H 1.080668 2.125146 3.377189 3.863581 3.396197 39 H 2.141969 1.080049 2.149792 3.398608 3.863415 40 H 3.863159 3.398522 2.149807 1.080178 2.141855 41 H 3.384334 3.863093 3.387746 2.141899 1.079801 42 H 8.305815 9.452746 9.564156 8.548782 7.265889 43 H 7.825861 9.078104 9.441937 8.634228 7.309177 31 32 33 34 35 31 C 0.000000 32 H 15.201165 0.000000 33 H 12.951883 4.152184 0.000000 34 H 11.955251 4.964255 3.560727 0.000000 35 H 13.251100 5.579642 7.024143 4.254083 0.000000 36 H 8.606782 6.629522 5.416630 4.505782 5.822569 37 H 6.582870 10.696237 7.375468 6.956323 10.033573 38 H 4.568866 12.464626 9.388439 8.837368 11.406367 39 H 2.663615 14.570583 11.724460 11.010632 13.108392 40 H 2.667043 13.135318 11.430808 10.256636 11.029510 41 H 4.586999 10.725043 8.990054 7.847397 8.914866 42 H 10.885324 4.574227 3.829846 4.517607 6.137535 43 H 10.816961 5.148439 2.784122 4.424753 7.181986 36 37 38 39 40 36 H 0.000000 37 H 5.529373 0.000000 38 H 6.592585 2.209892 0.000000 39 H 8.304800 4.652898 2.449317 0.000000 40 H 6.521687 6.307824 4.943704 4.288407 0.000000 41 H 4.095532 4.776706 4.284276 4.943136 2.476075 42 H 2.678932 7.081435 8.471519 10.381581 8.886880 43 H 3.385866 6.143137 7.773453 9.895070 9.165683 41 42 43 41 H 0.000000 42 H 6.528433 0.000000 43 H 6.793429 1.780319 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3366378 0.0584630 0.0557306 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.4822020225 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.4469560434 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-47478.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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2668. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 2414 2019. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1278. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3165 986. Error on total polarization charges = 0.00602 SCF Done: E(RPW6B95D3) = -1756.79213802 A.U. after 5 cycles NFock= 5 Conv=0.22D-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 -0.000000577 -0.000000088 -0.000000173 2 9 -0.000000993 0.000001121 0.000000389 3 9 0.000000437 -0.000000116 0.000000034 4 8 -0.000000840 -0.000000060 -0.000000267 5 1 -0.000000917 0.000000220 -0.000000095 6 7 -0.000001310 -0.000000484 -0.000000526 7 7 -0.000000508 -0.000000528 -0.000000400 8 7 -0.000000713 -0.000000568 -0.000000442 9 7 0.000000298 -0.000000035 0.000000030 10 7 0.000002023 0.000000129 0.000000500 11 6 -0.000000959 -0.000000485 -0.000000437 12 6 -0.000001197 -0.000000535 -0.000000544 13 6 -0.000000376 -0.000000582 -0.000000386 14 6 -0.000000364 -0.000000166 -0.000000151 15 6 -0.000000335 0.000000204 0.000000008 16 6 -0.000000699 0.000000516 0.000000147 17 6 -0.000000594 0.000000832 0.000000308 18 6 -0.000000171 0.000000849 0.000000410 19 6 0.000000151 0.000000464 0.000000301 20 6 0.000000114 0.000000212 0.000000103 21 6 0.000000022 -0.000000105 -0.000000075 22 6 0.000000017 -0.000000085 -0.000000037 23 6 -0.000000264 -0.000000054 -0.000000050 24 6 0.000000276 -0.000000033 0.000000036 25 6 0.000000619 0.000000002 0.000000137 26 6 0.000000512 -0.000000016 0.000000130 27 6 0.000000892 0.000000018 0.000000194 28 6 0.000001346 0.000000079 0.000000339 29 6 0.000001446 0.000000071 0.000000346 30 6 0.000001076 0.000000063 0.000000258 31 6 0.000001722 0.000000098 0.000000413 32 1 -0.000000914 -0.000000450 -0.000000427 33 1 -0.000001401 -0.000000548 -0.000000584 34 1 -0.000001035 0.000000529 0.000000063 35 1 -0.000000130 0.000001098 0.000000565 36 1 0.000000364 -0.000000140 0.000000006 37 1 -0.000000435 -0.000000029 -0.000000102 38 1 0.000000161 -0.000000044 0.000000009 39 1 0.000000804 0.000000013 0.000000179 40 1 0.000001806 0.000000113 0.000000442 41 1 0.000001152 0.000000050 0.000000272 42 1 -0.000000011 -0.000000708 -0.000000375 43 1 -0.000000493 -0.000000828 -0.000000547 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002023 RMS 0.000000593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000079 RMS 0.000000017 Search for a local minimum. Step number 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= 2.96D-11 DEPred=-2.40D-12 R=-1.23D+01 Trust test=-1.23D+01 RLast= 5.62D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 0 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 Eigenvalues --- 0.00118 0.00374 0.00562 0.00670 0.01092 Eigenvalues --- 0.01192 0.01448 0.01524 0.01620 0.01842 Eigenvalues --- 0.01854 0.01887 0.01987 0.02093 0.02122 Eigenvalues --- 0.02124 0.02156 0.02182 0.02189 0.02216 Eigenvalues --- 0.02229 0.02235 0.02254 0.02260 0.02309 Eigenvalues --- 0.02316 0.02379 0.02430 0.02508 0.02523 Eigenvalues --- 0.02589 0.03442 0.04340 0.05220 0.05444 Eigenvalues --- 0.05612 0.06220 0.06337 0.07063 0.07480 Eigenvalues --- 0.08066 0.08121 0.09301 0.12795 0.13340 Eigenvalues --- 0.15384 0.15740 0.15838 0.15917 0.15987 Eigenvalues --- 0.16002 0.16007 0.16011 0.16043 0.16127 Eigenvalues --- 0.16250 0.16658 0.19948 0.21680 0.22053 Eigenvalues --- 0.22840 0.23067 0.23343 0.23425 0.23656 Eigenvalues --- 0.23944 0.24360 0.24790 0.24909 0.24939 Eigenvalues --- 0.25208 0.25849 0.25875 0.26305 0.26692 Eigenvalues --- 0.27597 0.31336 0.33003 0.34352 0.34673 Eigenvalues --- 0.34937 0.35396 0.35500 0.35800 0.35862 Eigenvalues --- 0.35884 0.35951 0.35999 0.36098 0.36286 Eigenvalues --- 0.36454 0.36566 0.37041 0.38380 0.39857 Eigenvalues --- 0.40607 0.41202 0.41747 0.42306 0.43012 Eigenvalues --- 0.43751 0.44637 0.45067 0.46122 0.46270 Eigenvalues --- 0.46810 0.47257 0.47452 0.47828 0.49460 Eigenvalues --- 0.49959 0.51695 0.52344 0.52817 0.53536 Eigenvalues --- 0.53623 0.54434 0.54755 0.56347 0.57064 Eigenvalues --- 0.60987 0.67491 1.28703 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 153 152 151 150 149 148 147 146 145 144 RFO step: Lambda=-2.82146344D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.17850229D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001019 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34424 0.00000 0.00000 0.00000 0.00000 3.34424 R2 3.19374 0.00000 0.00000 0.00000 0.00000 3.19374 R3 2.53761 -0.00000 0.00000 -0.00000 -0.00000 2.53761 R4 2.57882 0.00000 0.00000 -0.00000 -0.00000 2.57882 R5 1.82276 0.00000 0.00000 0.00000 0.00000 1.82276 R6 2.66387 -0.00000 0.00000 -0.00000 -0.00000 2.66387 R7 2.56532 0.00000 0.00000 -0.00000 -0.00000 2.56532 R8 2.48643 -0.00000 0.00000 -0.00000 -0.00000 2.48643 R9 2.55376 -0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48837 -0.00000 0.00000 -0.00000 -0.00000 2.48837 R11 2.54294 0.00000 0.00000 0.00000 0.00000 2.54294 R12 2.71707 -0.00000 0.00000 -0.00000 -0.00000 2.71707 R13 2.52435 0.00000 0.00000 0.00000 0.00000 2.52435 R14 2.53347 0.00000 0.00000 -0.00000 -0.00000 2.53347 R15 2.18966 -0.00000 0.00000 -0.00000 -0.00000 2.18966 R16 2.03527 -0.00000 0.00000 -0.00000 -0.00000 2.03527 R17 2.03345 0.00000 0.00000 0.00000 0.00000 2.03345 R18 2.91675 -0.00000 0.00000 -0.00000 -0.00000 2.91675 R19 2.04768 -0.00000 0.00000 -0.00000 -0.00000 2.04768 R20 2.05702 -0.00000 0.00000 -0.00000 -0.00000 2.05702 R21 2.95420 0.00000 0.00000 0.00000 0.00000 2.95420 R22 2.77511 0.00000 0.00000 -0.00000 -0.00000 2.77511 R23 2.63483 -0.00000 0.00000 -0.00000 -0.00000 2.63483 R24 2.62753 0.00000 0.00000 0.00000 0.00000 2.62753 R25 2.61390 -0.00000 0.00000 -0.00000 -0.00000 2.61390 R26 2.03921 -0.00000 0.00000 -0.00000 -0.00000 2.03921 R27 2.63618 -0.00000 0.00000 -0.00000 -0.00000 2.63618 R28 2.59433 -0.00000 0.00000 -0.00000 -0.00000 2.59433 R29 2.04946 -0.00000 0.00000 -0.00000 -0.00000 2.04946 R30 2.57046 -0.00000 0.00000 -0.00000 -0.00000 2.57046 R31 2.61316 0.00000 0.00000 0.00000 0.00000 2.61316 R32 2.04186 -0.00000 0.00000 -0.00000 -0.00000 2.04186 R33 2.63261 0.00000 0.00000 -0.00000 -0.00000 2.63261 R34 2.03518 0.00000 0.00000 0.00000 0.00000 2.03518 R35 2.77465 0.00000 0.00000 0.00000 0.00000 2.77465 R36 2.64018 0.00000 0.00000 0.00000 0.00000 2.64018 R37 2.64122 0.00000 0.00000 -0.00000 -0.00000 2.64122 R38 2.61167 -0.00000 0.00000 -0.00000 -0.00000 2.61167 R39 2.04217 -0.00000 0.00000 0.00000 0.00000 2.04217 R40 2.64088 0.00000 0.00000 0.00000 0.00000 2.64088 R41 2.04100 0.00000 0.00000 0.00000 0.00000 2.04100 R42 2.64127 0.00000 0.00000 0.00000 0.00000 2.64127 R43 2.69881 -0.00000 0.00000 -0.00000 -0.00000 2.69881 R44 2.61109 -0.00000 0.00000 -0.00000 -0.00000 2.61109 R45 2.04124 0.00000 0.00000 0.00000 0.00000 2.04124 R46 2.04053 -0.00000 0.00000 0.00000 0.00000 2.04053 A1 1.55286 0.00000 0.00000 0.00000 0.00000 1.55286 A2 1.89948 0.00000 0.00000 0.00000 0.00000 1.89948 A3 1.78828 -0.00000 0.00000 -0.00000 -0.00000 1.78828 A4 1.78391 -0.00000 0.00000 -0.00000 -0.00000 1.78391 A5 1.91521 0.00000 0.00000 0.00000 0.00000 1.91521 A6 2.10281 0.00000 0.00000 0.00000 0.00000 2.10281 A7 2.25650 -0.00000 0.00000 -0.00000 -0.00000 2.25650 A8 1.95894 0.00000 0.00000 -0.00000 -0.00000 1.95894 A9 2.01197 0.00000 0.00000 0.00000 0.00000 2.01197 A10 2.15007 -0.00000 0.00000 -0.00000 -0.00000 2.15007 A11 2.12112 -0.00000 0.00000 -0.00000 -0.00000 2.12112 A12 1.92524 -0.00000 0.00000 -0.00000 -0.00000 1.92524 A13 2.21875 0.00000 0.00000 -0.00000 -0.00000 2.21875 A14 2.13919 0.00000 0.00000 0.00000 0.00000 2.13919 A15 1.93450 -0.00000 0.00000 -0.00000 -0.00000 1.93450 A16 1.87756 0.00000 0.00000 0.00000 0.00000 1.87756 A17 1.91910 0.00000 0.00000 -0.00000 -0.00000 1.91910 A18 1.92570 0.00000 0.00000 0.00000 0.00000 1.92570 A19 1.88581 0.00000 0.00000 -0.00000 -0.00000 1.88581 A20 1.92151 -0.00000 0.00000 0.00000 0.00000 1.92151 A21 1.83263 -0.00000 0.00000 -0.00000 -0.00000 1.83263 A22 1.94308 -0.00000 0.00000 -0.00000 -0.00000 1.94308 A23 1.95931 0.00000 0.00000 0.00000 0.00000 1.95931 A24 1.91532 0.00000 0.00000 0.00000 0.00000 1.91532 A25 1.97051 -0.00000 0.00000 0.00000 0.00000 1.97051 A26 1.84494 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2.04357 A45 2.01020 -0.00000 0.00000 -0.00000 -0.00000 2.01020 A46 1.96628 -0.00000 0.00000 0.00000 0.00000 1.96628 A47 2.19193 0.00000 0.00000 0.00000 0.00000 2.19193 A48 2.12377 -0.00000 0.00000 -0.00000 -0.00000 2.12377 A49 1.94758 -0.00000 0.00000 -0.00000 -0.00000 1.94758 A50 2.10236 0.00000 0.00000 0.00000 0.00000 2.10236 A51 2.23321 0.00000 0.00000 -0.00000 -0.00000 2.23321 A52 1.99908 0.00000 0.00000 0.00000 0.00000 1.99908 A53 2.09328 -0.00000 0.00000 0.00000 0.00000 2.09328 A54 2.19076 0.00000 0.00000 -0.00000 -0.00000 2.19076 A55 2.12246 0.00000 0.00000 -0.00000 -0.00000 2.12246 A56 2.08037 -0.00000 0.00000 0.00000 0.00000 2.08037 A57 2.08036 -0.00000 0.00000 0.00000 0.00000 2.08036 A58 2.10554 -0.00000 0.00000 -0.00000 -0.00000 2.10554 A59 2.10442 -0.00000 0.00000 -0.00000 -0.00000 2.10442 A60 2.07321 0.00000 0.00000 0.00000 0.00000 2.07321 A61 2.08986 0.00000 0.00000 -0.00000 -0.00000 2.08986 A62 2.10170 -0.00000 0.00000 0.00000 0.00000 2.10170 A63 2.09162 0.00000 0.00000 0.00000 0.00000 2.09162 A64 2.09527 -0.00000 0.00000 0.00000 0.00000 2.09527 A65 2.09238 0.00000 0.00000 -0.00000 -0.00000 2.09238 A66 2.09554 -0.00000 0.00000 -0.00000 -0.00000 2.09554 A67 2.09022 0.00000 0.00000 -0.00000 -0.00000 2.09022 A68 2.09117 0.00000 0.00000 0.00000 0.00000 2.09117 A69 2.10179 -0.00000 0.00000 -0.00000 -0.00000 2.10179 A70 2.10512 -0.00000 0.00000 -0.00000 -0.00000 2.10512 A71 2.07568 -0.00000 0.00000 0.00000 0.00000 2.07568 A72 2.10239 0.00000 0.00000 0.00000 0.00000 2.10239 A73 3.14039 0.00000 0.00000 0.00000 0.00000 3.14039 A74 3.14133 -0.00000 0.00000 -0.00000 -0.00000 3.14133 D1 -0.00331 -0.00000 0.00000 -0.00000 -0.00000 -0.00331 D2 3.08612 -0.00000 0.00000 0.00000 0.00000 3.08612 D3 -0.00231 0.00000 0.00000 -0.00000 -0.00000 -0.00231 D4 3.13036 -0.00000 0.00000 -0.00000 -0.00000 3.13036 D5 -2.86312 0.00000 0.00000 0.00000 0.00000 -2.86311 D6 -0.79163 0.00000 0.00000 0.00000 0.00000 -0.79163 D7 1.27285 0.00000 0.00000 0.00000 0.00000 1.27285 D8 0.00408 0.00000 0.00000 0.00000 0.00000 0.00408 D9 3.13865 0.00000 0.00000 0.00000 0.00000 3.13865 D10 -0.01312 -0.00000 0.00000 -0.00000 -0.00000 -0.01312 D11 3.13016 -0.00000 0.00000 -0.00000 -0.00000 3.13016 D12 -0.01427 0.00000 0.00000 0.00000 0.00000 -0.01427 D13 -3.02741 0.00000 0.00000 0.00000 0.00000 -3.02741 D14 0.00631 -0.00000 0.00000 -0.00000 -0.00000 0.00631 D15 -3.12838 0.00000 0.00000 0.00000 0.00000 -3.12838 D16 0.01816 0.00000 0.00000 0.00000 0.00000 0.01816 D17 -3.12503 0.00000 0.00000 0.00000 0.00000 -3.12503 D18 3.01664 0.00000 0.00000 -0.00000 -0.00000 3.01664 D19 -0.12655 -0.00000 0.00000 -0.00000 -0.00000 -0.12655 D20 1.74106 0.00000 0.00000 -0.00000 -0.00000 1.74106 D21 -0.36561 -0.00000 0.00000 -0.00000 -0.00000 -0.36561 D22 -2.45820 -0.00000 0.00000 -0.00000 -0.00000 -2.45820 D23 -1.24411 0.00000 0.00000 0.00000 0.00000 -1.24411 D24 2.93240 0.00000 0.00000 0.00000 0.00000 2.93240 D25 0.83981 -0.00000 0.00000 0.00000 0.00000 0.83981 D26 0.00822 0.00000 0.00000 0.00000 0.00000 0.00822 D27 -3.08352 0.00000 0.00000 0.00000 0.00000 -3.08352 D28 -0.01022 -0.00000 0.00000 -0.00000 -0.00000 -0.01022 D29 -3.14069 -0.00000 0.00000 0.00000 0.00000 -3.14069 D30 1.21083 -0.00000 0.00000 -0.00000 -0.00000 1.21083 D31 -0.87924 0.00000 0.00000 -0.00000 -0.00000 -0.87924 D32 -2.93236 0.00000 0.00000 -0.00000 -0.00000 -2.93236 D33 -2.99446 -0.00000 0.00000 -0.00000 -0.00000 -2.99446 D34 1.19865 0.00000 0.00000 -0.00000 -0.00000 1.19865 D35 -0.85447 0.00000 0.00000 -0.00000 -0.00000 -0.85447 D36 -0.89297 -0.00000 0.00000 -0.00000 -0.00000 -0.89297 D37 -2.98304 0.00000 0.00000 -0.00000 -0.00000 -2.98304 D38 1.24702 0.00000 0.00000 -0.00000 -0.00000 1.24702 D39 -0.07081 0.00000 0.00000 0.00000 0.00000 -0.07081 D40 -3.11477 0.00000 0.00000 -0.00000 -0.00000 -3.11477 D41 1.95042 -0.00000 0.00000 -0.00000 -0.00000 1.95042 D42 -1.09354 -0.00000 0.00000 -0.00000 -0.00000 -1.09354 D43 -2.20289 -0.00000 0.00000 -0.00000 -0.00000 -2.20289 D44 1.03634 -0.00000 0.00000 -0.00000 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D63 -3.10264 -0.00000 0.00000 -0.00000 -0.00000 -3.10264 D64 0.10828 -0.00000 0.00000 -0.00000 -0.00000 0.10828 D65 0.10687 0.00000 0.00000 0.00000 0.00000 0.10687 D66 -2.96539 0.00000 0.00000 0.00000 0.00000 -2.96539 D67 -0.04617 0.00000 0.00000 0.00000 0.00000 -0.04617 D68 3.02264 -0.00000 0.00000 -0.00000 -0.00000 3.02264 D69 3.03001 0.00000 0.00000 0.00000 0.00000 3.03001 D70 -0.05150 -0.00000 0.00000 -0.00000 -0.00000 -0.05150 D71 0.09394 0.00000 0.00000 0.00000 0.00000 0.09394 D72 -3.10423 0.00000 0.00000 0.00000 0.00000 -3.10423 D73 -3.07043 0.00000 0.00000 -0.00000 -0.00000 -3.07043 D74 0.01459 0.00000 0.00000 0.00000 0.00000 0.01459 D75 0.00762 0.00000 0.00000 0.00000 0.00000 0.00763 D76 3.13738 -0.00000 0.00000 -0.00000 -0.00000 3.13737 D77 -3.12421 0.00000 0.00000 0.00000 0.00000 -3.12421 D78 0.00554 0.00000 0.00000 0.00000 0.00000 0.00554 D79 -3.06107 0.00000 0.00000 0.00002 0.00002 -3.06105 D80 0.08038 0.00000 0.00000 0.00002 0.00002 0.08039 D81 0.09296 0.00000 0.00000 0.00002 0.00002 0.09298 D82 -3.04879 0.00000 0.00000 0.00002 0.00002 -3.04877 D83 -3.13844 0.00000 0.00000 0.00000 0.00000 -3.13844 D84 0.01037 0.00000 0.00000 0.00000 0.00000 0.01037 D85 0.00330 -0.00000 0.00000 0.00000 0.00000 0.00331 D86 -3.13107 -0.00000 0.00000 0.00000 0.00000 -3.13107 D87 3.13867 -0.00000 0.00000 -0.00000 -0.00000 3.13867 D88 -0.00176 0.00000 0.00000 -0.00000 -0.00000 -0.00176 D89 -0.00307 -0.00000 0.00000 -0.00000 -0.00000 -0.00307 D90 3.13969 0.00000 0.00000 -0.00000 -0.00000 3.13968 D91 -0.00119 0.00000 0.00000 -0.00000 -0.00000 -0.00119 D92 -3.14033 0.00000 0.00000 0.00000 0.00000 -3.14033 D93 3.13331 0.00000 0.00000 -0.00000 -0.00000 3.13330 D94 -0.00583 -0.00000 0.00000 -0.00000 -0.00000 -0.00583 D95 -0.00119 -0.00000 0.00000 -0.00000 -0.00000 -0.00119 D96 3.14154 -0.00000 0.00000 -0.00000 -0.00000 3.14154 D97 3.13796 0.00000 0.00000 -0.00000 -0.00000 3.13796 D98 -0.00250 -0.00000 0.00000 -0.00000 -0.00000 -0.00250 D99 0.00142 -0.00000 0.00000 0.00000 0.00000 0.00142 D100 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14100 D101 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D102 -0.00054 0.00000 0.00000 -0.00000 -0.00000 -0.00054 D103 0.00073 0.00000 0.00000 0.00000 0.00000 0.00073 D104 3.14114 -0.00000 0.00000 -0.00000 -0.00000 3.14114 D105 -3.14003 0.00000 0.00000 0.00000 0.00000 -3.14003 D106 0.00038 -0.00000 0.00000 0.00000 0.00000 0.00038 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=-9.739507D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230417 5.330083 7.763596 2 9 0 -0.203580 7.355441 1.467817 3 9 0 3.054942 10.102379 4.835542 4 8 0 2.795740 5.892481 5.092400 5 1 0 1.848579 5.713664 5.056488 6 7 0 4.825371 6.250007 1.486282 7 7 0 4.794781 8.246440 2.543003 8 7 0 4.713262 7.233236 3.433530 9 7 0 1.924307 7.702738 8.770838 10 7 0 -0.168177 9.200035 15.905341 11 6 0 4.864256 7.603934 1.395708 12 6 0 4.719665 6.055148 2.783236 13 6 0 4.478087 7.503263 4.826039 14 6 0 2.992692 7.285279 5.184378 15 6 0 2.086297 8.055942 4.170265 16 6 0 1.291248 7.347099 3.270550 17 6 0 0.557316 8.048041 2.330702 18 6 0 0.529606 9.442652 2.312422 19 6 0 1.357725 10.111260 3.179561 20 6 0 2.141006 9.441475 4.067299 21 6 0 2.641614 7.810410 6.510102 22 6 0 2.259317 7.094468 7.629692 23 6 0 1.765544 5.490817 9.380487 24 6 0 1.654979 6.829082 9.751420 25 6 0 1.266452 7.316553 11.080808 26 6 0 1.070481 6.442319 12.152848 27 6 0 0.701258 6.922707 13.394992 28 6 0 0.523251 8.296111 13.582259 29 6 0 0.719691 9.179044 12.516705 30 6 0 1.088486 8.688656 11.278690 31 6 0 0.141664 8.795877 14.864533 32 1 0 4.952241 8.129950 0.460009 33 1 0 4.647777 5.110990 3.294407 34 1 0 1.281008 6.268627 3.235136 35 1 0 -0.185314 9.941274 1.667083 36 1 0 2.660969 8.883475 6.635187 37 1 0 1.585620 4.618594 9.986064 38 1 0 1.211450 5.378270 12.027270 39 1 0 0.551845 6.243779 14.221575 40 1 0 0.581590 10.239928 12.665830 41 1 0 1.242814 9.360572 10.447617 42 1 0 4.763428 8.531814 5.012635 43 1 0 5.075298 6.832087 5.440655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.047216 0.000000 3 F 5.659342 5.431870 0.000000 4 O 2.787682 4.926842 4.225684 0.000000 5 H 2.760683 4.448073 4.556858 0.964561 0.000000 6 N 6.854540 5.149046 5.403030 4.153470 4.679244 7 N 6.506589 5.189751 3.424513 4.004586 4.627382 8 N 5.341909 5.296631 3.598284 2.868164 3.626224 9 N 2.595714 7.614633 4.745858 4.191340 4.214089 10 N 9.328333 14.554927 11.564738 11.689501 11.572368 11 C 7.256549 5.074437 4.620423 4.568737 5.105755 12 C 5.614807 5.259224 4.833564 3.010014 3.677964 13 C 4.289986 5.763463 2.963247 2.344325 3.189057 14 C 3.325090 4.902439 2.839298 1.409658 1.948159 15 C 4.512550 3.610743 2.359825 2.456462 2.515585 16 C 5.013766 2.341886 3.626484 2.774625 2.483606 17 C 6.301024 1.342844 4.090558 4.157397 3.813999 18 C 7.037136 2.367988 3.630247 5.046518 4.814035 19 C 6.680915 3.600317 2.371265 4.850251 4.806521 20 C 5.529390 4.075037 1.364650 3.751648 3.867892 21 C 2.809333 5.807475 2.868469 2.389997 2.671749 22 C 1.769695 6.640985 4.181845 2.858387 2.949018 23 C 1.690052 8.364486 6.601937 4.428355 4.330534 24 C 2.555302 8.505843 6.069615 4.887231 4.829495 25 C 3.984870 9.724819 7.068442 6.342534 6.261036 26 C 4.674190 10.799395 8.418854 7.288949 7.175981 27 C 6.048752 11.969273 9.429439 8.624457 8.503457 28 C 6.750450 12.172627 9.283163 9.111496 9.006348 29 C 6.299908 11.236364 8.081226 8.380441 8.302897 30 C 4.993987 9.984995 6.883293 7.000250 6.938597 31 C 8.173000 13.478355 10.524961 10.534155 10.421677 32 H 8.281906 5.310182 5.160961 5.578155 6.049692 33 H 5.085793 5.648863 5.461336 2.696952 3.362090 34 H 4.721144 2.551192 4.517277 2.425969 1.986818 35 H 8.016627 2.593563 4.534792 6.083765 5.787700 36 H 3.753036 6.102642 2.208996 3.368145 3.633177 37 H 2.421021 9.124259 7.665421 5.199532 5.056585 38 H 4.384009 10.835755 8.799809 7.132098 7.007869 39 H 6.734830 12.824383 10.452363 9.407460 9.271535 40 H 7.131417 11.590179 8.212782 9.008862 8.943960 41 H 4.942082 9.313937 5.943860 6.566399 6.536908 42 H 4.922907 6.214560 2.327437 3.293059 4.054656 43 H 3.968051 6.627511 3.891377 2.490086 3.436593 6 7 8 9 10 6 N 0.000000 7 N 2.259058 0.000000 8 N 2.184281 1.351394 0.000000 9 N 7.974419 6.879038 6.040328 0.000000 10 N 15.541797 14.286091 13.536721 7.584295 0.000000 11 C 1.357510 1.316787 2.076760 7.940126 15.440284 12 C 1.315764 2.205701 1.345666 6.810283 14.351688 13 C 3.584025 2.421747 1.437812 4.703511 12.133332 14 C 4.255163 3.338894 2.455308 3.765424 11.340037 15 C 4.238832 3.165464 2.849661 4.616954 12.004316 16 C 4.108193 3.689564 3.427784 5.548010 12.853063 17 C 4.707682 4.247416 4.376302 6.592666 13.642736 18 C 5.415633 4.435742 4.862239 6.832542 13.612980 19 C 5.459033 3.961832 4.427996 6.114276 12.849287 20 C 4.904379 3.285439 3.448837 5.019308 12.063576 21 C 5.695825 4.534769 3.753685 2.374247 9.904368 22 C 6.711128 5.799140 4.863012 1.335828 8.877641 23 C 8.500434 7.970001 6.862315 2.299885 7.750568 24 C 8.871258 7.989276 7.030801 1.340654 6.842227 25 C 10.288749 9.284822 8.388582 2.432668 5.374177 26 C 11.309811 10.463001 9.482717 3.708864 4.818763 27 C 12.620547 11.673683 10.743525 4.846349 3.499141 28 C 13.000286 11.836959 11.030983 5.046268 2.586864 29 C 12.128730 10.814381 10.111323 4.202630 3.503085 30 C 10.761161 9.499706 8.763777 2.821339 4.821474 31 C 14.401256 13.182317 12.410044 6.442507 1.158718 32 H 2.145581 2.092183 3.114969 8.855551 16.307117 33 H 2.144345 3.227579 2.127810 6.642721 14.104941 34 H 3.952384 4.091136 3.570742 5.754521 13.085389 35 H 6.226162 5.333014 5.869399 7.741116 14.257549 36 H 6.175032 4.658856 4.145577 2.549081 9.697424 37 H 9.241417 8.880267 7.717137 3.332180 7.687863 38 H 11.177334 10.536508 9.463402 4.063948 5.616822 39 H 13.433196 12.585793 11.605099 5.807129 3.477492 40 H 12.606008 11.144353 10.552074 4.838510 3.483958 41 H 10.139816 8.737316 8.109685 2.454473 5.639452 42 H 4.200672 2.486263 2.045090 4.782475 11.975738 43 H 4.004790 3.236583 2.078591 4.666572 11.941980 11 12 13 14 15 11 C 0.000000 12 C 2.084437 0.000000 13 C 3.453467 2.515639 0.000000 14 C 4.237724 3.203301 1.543477 0.000000 15 C 3.952156 3.586315 2.540896 1.563297 0.000000 16 C 4.043190 3.696032 3.549630 2.561537 1.394291 17 C 4.429580 4.636978 4.679309 3.828358 2.392036 18 C 4.796919 5.408645 5.066556 4.355362 2.792459 19 C 4.665252 5.283158 4.387390 3.831263 2.395129 20 C 4.234388 4.445842 3.129584 2.573405 1.390431 21 C 5.580304 4.613976 2.510586 1.468524 2.417333 22 C 6.775531 5.533682 3.598684 2.560042 3.594719 23 C 8.821790 7.250449 5.670170 4.725814 5.816284 24 C 8.984307 7.651592 5.716978 4.780739 5.730664 25 C 10.335761 9.075546 7.033605 6.144004 6.998175 26 C 11.465520 10.062608 8.149817 7.277710 8.207149 27 C 12.719176 11.380229 9.382347 8.532076 9.396709 28 C 12.955132 11.800453 9.640577 8.811602 9.543920 29 C 11.972258 10.977201 8.722392 7.906700 8.531824 30 C 10.635150 9.606954 7.384529 6.537287 7.205946 31 C 14.322460 13.207098 11.011212 10.203709 10.894791 32 H 1.077018 3.123504 4.436190 5.183914 4.688829 33 H 3.141129 1.076057 2.845640 3.322473 4.000132 34 H 4.243372 3.474787 3.778440 2.786214 2.171969 35 H 5.570903 6.356618 6.137605 5.433727 3.870479 36 H 5.826135 5.203383 2.912030 2.183831 2.662874 37 H 9.667261 7.985403 6.581302 5.669855 6.774183 38 H 11.459786 9.910495 8.188055 7.323571 8.346725 39 H 13.599624 12.175463 10.260495 9.418779 10.327986 40 H 12.341205 11.502248 9.172477 8.397350 8.899919 41 H 9.906447 9.041961 6.746757 5.922044 6.466736 42 H 3.735410 3.332568 1.083584 2.172291 2.846590 43 H 4.123334 2.791412 1.088527 2.146697 3.470712 16 17 18 19 20 16 C 0.000000 17 C 1.383217 0.000000 18 C 2.426819 1.395005 0.000000 19 C 2.766458 2.370251 1.372861 0.000000 20 C 2.396520 2.732306 2.382478 1.360228 0.000000 21 C 3.540175 4.676339 4.974465 4.246738 2.979643 22 C 4.472483 5.646716 6.064588 5.451382 4.267680 23 C 6.403286 7.595964 8.191586 7.743790 6.631639 24 C 6.511706 7.599853 7.964665 7.351896 6.274556 25 C 7.810357 8.809217 9.052504 8.381433 7.380343 26 C 8.930990 9.965753 10.301870 9.698635 8.690056 27 C 10.150494 11.122302 11.366747 10.721606 9.768466 28 C 10.383727 11.254342 11.328010 10.592791 9.719231 29 C 9.443203 10.249887 10.209457 9.405231 8.572134 30 C 8.122266 8.986602 9.015255 8.227526 7.326575 31 C 11.740568 12.562999 12.574749 11.821489 10.999747 32 H 4.681332 4.777193 4.971350 4.923627 4.757697 33 H 4.033242 5.127072 6.056973 5.986680 5.063039 34 H 1.079101 2.123215 3.389754 3.843800 3.391025 35 H 3.388375 2.139210 1.084526 2.167361 3.379733 36 H 3.944283 4.863321 4.851977 3.891947 2.678764 37 H 7.254621 8.451218 9.125321 8.749274 7.655091 38 H 8.975679 10.078641 10.552838 10.035166 8.985258 39 H 11.031272 12.026979 12.331309 11.727443 10.763829 40 H 9.856133 10.565028 10.384190 9.518835 8.775195 41 H 7.454309 8.250876 8.166811 7.307624 6.443738 42 H 4.061335 5.011804 5.103530 4.177754 2.932276 43 H 4.392451 5.618053 6.104441 5.448474 4.159938 21 22 23 24 25 21 C 0.000000 22 C 1.382826 0.000000 23 C 3.793036 2.425034 0.000000 24 C 3.527406 2.222022 1.393115 0.000000 25 C 4.798575 3.597958 2.544307 1.468283 0.000000 26 C 6.015041 4.722030 3.012384 2.501616 1.397126 27 C 7.207961 5.974590 4.393093 3.767488 2.414540 28 C 7.398565 6.315926 5.202678 4.255386 2.787317 29 C 6.453389 5.531618 4.953049 3.747518 2.414461 30 C 5.091459 4.150598 3.779915 2.472142 1.397675 31 C 8.775957 7.728012 6.605692 5.683514 4.215462 32 H 6.484191 7.728417 9.833361 9.944572 11.271559 33 H 4.653199 5.332319 6.744769 7.321318 8.770742 34 H 3.867007 4.577251 6.213301 6.551024 7.915361 35 H 5.998911 7.045085 9.116414 8.856010 9.880030 36 H 1.080505 2.085884 4.455175 3.865676 4.915635 37 H 4.835817 3.483720 1.076972 2.223988 2.929047 38 H 6.196759 4.835499 2.706502 2.735155 2.157721 39 H 8.141761 6.862364 5.047390 4.641311 3.394984 40 H 6.931034 6.170200 5.894852 4.613006 3.395210 41 H 4.456868 3.756223 4.048089 2.657633 2.139977 42 H 2.695353 3.896861 6.108445 5.917587 7.108335 43 H 2.832605 3.576378 5.317495 5.502844 6.823002 26 27 28 29 30 26 C 0.000000 27 C 1.382035 0.000000 28 C 2.404001 1.397495 0.000000 29 C 2.783004 2.421319 1.397700 0.000000 30 C 2.410499 2.783389 2.404165 1.381727 0.000000 31 C 3.708796 2.445702 1.428146 2.448107 3.710288 32 H 12.435379 13.669019 13.850524 12.821038 11.501506 33 H 9.645801 10.994506 11.532416 10.818027 9.445477 34 H 8.921888 10.197383 10.571085 9.743364 8.401927 35 H 11.125240 12.142553 12.049067 10.913950 9.776226 36 H 6.239670 7.306165 7.292232 6.200659 4.906402 37 H 2.878592 4.208542 5.252178 5.286935 4.299236 38 H 1.080668 2.125146 3.377189 3.863582 3.396197 39 H 2.141969 1.080049 2.149792 3.398608 3.863415 40 H 3.863159 3.398522 2.149807 1.080178 2.141855 41 H 3.384334 3.863093 3.387746 2.141900 1.079801 42 H 8.305811 9.452743 9.564158 8.548788 7.265896 43 H 7.825856 9.078101 9.441939 8.634235 7.309185 31 32 33 34 35 31 C 0.000000 32 H 15.201166 0.000000 33 H 12.951883 4.152184 0.000000 34 H 11.955249 4.964252 3.560726 0.000000 35 H 13.251095 5.579641 7.024143 4.254083 0.000000 36 H 8.606783 6.629522 5.416629 4.505782 5.822569 37 H 6.582868 10.696237 7.375469 6.956323 10.033572 38 H 4.568866 12.464622 9.388434 8.837376 11.406377 39 H 2.663615 14.570581 11.724456 11.010637 13.108399 40 H 2.667043 13.135321 11.430812 10.256627 11.029495 41 H 4.586999 10.725046 8.990058 7.847386 8.914849 42 H 10.885326 4.574227 3.829846 4.517606 6.137535 43 H 10.816964 5.148439 2.784121 4.424753 7.181986 36 37 38 39 40 36 H 0.000000 37 H 5.529373 0.000000 38 H 6.592582 2.209894 0.000000 39 H 8.304798 4.652899 2.449318 0.000000 40 H 6.521689 6.307822 4.943704 4.288407 0.000000 41 H 4.095535 4.776704 4.284276 4.943136 2.476075 42 H 2.678932 7.081437 8.471511 10.381575 8.886890 43 H 3.385866 6.143139 7.773443 9.895064 9.165694 41 42 43 41 H 0.000000 42 H 6.528445 0.000000 43 H 6.793442 1.780319 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3366378 0.0584630 0.0557306 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.4822456966 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.4469997161 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-47478.chk" B after Tr= -0.000013 0.000008 -0.000004 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1750. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2640 615. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1750. Iteration 1 A^-1*A deviation from orthogonality is 2.50D-15 for 1929 1813. Error on total polarization charges = 0.00602 SCF Done: E(RPW6B95D3) = -1756.79213802 A.U. after 4 cycles NFock= 4 Conv=0.87D-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 -0.000000562 -0.000000104 -0.000000169 2 9 -0.000000970 0.000001133 0.000000398 3 9 0.000000500 -0.000000131 0.000000044 4 8 -0.000000822 -0.000000083 -0.000000192 5 1 -0.000000927 0.000000224 -0.000000058 6 7 -0.000001349 -0.000000465 -0.000000542 7 7 -0.000000544 -0.000000524 -0.000000427 8 7 -0.000000681 -0.000000566 -0.000000448 9 7 0.000000371 -0.000000036 0.000000108 10 7 0.000002028 0.000000128 0.000000499 11 6 -0.000000899 -0.000000489 -0.000000449 12 6 -0.000001173 -0.000000550 -0.000000562 13 6 -0.000000403 -0.000000606 -0.000000394 14 6 -0.000000374 -0.000000142 -0.000000227 15 6 -0.000000285 0.000000182 0.000000087 16 6 -0.000000709 0.000000518 0.000000090 17 6 -0.000000637 0.000000886 0.000000297 18 6 -0.000000155 0.000000868 0.000000443 19 6 0.000000131 0.000000365 0.000000252 20 6 0.000000044 0.000000264 0.000000096 21 6 0.000000007 -0.000000133 -0.000000101 22 6 -0.000000095 -0.000000105 -0.000000008 23 6 -0.000000249 -0.000000008 -0.000000057 24 6 0.000000210 -0.000000065 0.000000024 25 6 0.000000614 -0.000000018 0.000000126 26 6 0.000000529 -0.000000000 0.000000049 27 6 0.000000879 -0.000000049 0.000000180 28 6 0.000001352 0.000000056 0.000000299 29 6 0.000001465 0.000000128 0.000000305 30 6 0.000001103 0.000000007 0.000000229 31 6 0.000001688 0.000000147 0.000000536 32 1 -0.000000913 -0.000000449 -0.000000428 33 1 -0.000001390 -0.000000545 -0.000000581 34 1 -0.000001037 0.000000523 0.000000060 35 1 -0.000000117 0.000001080 0.000000571 36 1 0.000000360 -0.000000093 0.000000010 37 1 -0.000000414 -0.000000011 -0.000000119 38 1 0.000000149 -0.000000037 0.000000014 39 1 0.000000790 0.000000009 0.000000200 40 1 0.000001814 0.000000132 0.000000460 41 1 0.000001167 0.000000060 0.000000278 42 1 -0.000000021 -0.000000666 -0.000000367 43 1 -0.000000476 -0.000000832 -0.000000525 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002028 RMS 0.000000594 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000123 RMS 0.000000024 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 Trust test= 0.00D+00 RLast= 3.50D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 0 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 Eigenvalues --- 0.00118 0.00374 0.00562 0.00670 0.01092 Eigenvalues --- 0.01192 0.01448 0.01524 0.01620 0.01842 Eigenvalues --- 0.01854 0.01887 0.01987 0.02093 0.02122 Eigenvalues --- 0.02124 0.02156 0.02182 0.02189 0.02216 Eigenvalues --- 0.02229 0.02235 0.02254 0.02260 0.02309 Eigenvalues --- 0.02316 0.02379 0.02430 0.02508 0.02523 Eigenvalues --- 0.02589 0.03442 0.04340 0.05220 0.05444 Eigenvalues --- 0.05612 0.06220 0.06337 0.07063 0.07480 Eigenvalues --- 0.08066 0.08121 0.09301 0.12795 0.13340 Eigenvalues --- 0.15384 0.15740 0.15838 0.15917 0.15987 Eigenvalues --- 0.16002 0.16007 0.16011 0.16043 0.16127 Eigenvalues --- 0.16250 0.16658 0.19948 0.21680 0.22053 Eigenvalues --- 0.22840 0.23067 0.23343 0.23425 0.23656 Eigenvalues --- 0.23944 0.24360 0.24790 0.24909 0.24939 Eigenvalues --- 0.25208 0.25849 0.25875 0.26305 0.26692 Eigenvalues --- 0.27597 0.31336 0.33003 0.34352 0.34673 Eigenvalues --- 0.34937 0.35396 0.35500 0.35800 0.35862 Eigenvalues --- 0.35884 0.35951 0.35999 0.36098 0.36286 Eigenvalues --- 0.36454 0.36566 0.37041 0.38380 0.39857 Eigenvalues --- 0.40607 0.41202 0.41747 0.42306 0.43012 Eigenvalues --- 0.43751 0.44637 0.45067 0.46122 0.46270 Eigenvalues --- 0.46810 0.47257 0.47452 0.47828 0.49460 Eigenvalues --- 0.49959 0.51695 0.52344 0.52817 0.53536 Eigenvalues --- 0.53623 0.54434 0.54755 0.56347 0.57064 Eigenvalues --- 0.60987 0.67491 1.28703 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 154 153 152 151 150 149 148 147 146 145 RFO step: Lambda=-7.51596880D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.17850229D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002539 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34424 0.00000 0.00000 -0.00000 -0.00000 3.34424 R2 3.19374 -0.00000 0.00000 -0.00000 -0.00000 3.19374 R3 2.53761 -0.00000 0.00000 -0.00000 -0.00000 2.53761 R4 2.57882 0.00000 0.00000 0.00000 0.00000 2.57882 R5 1.82276 0.00000 0.00000 0.00000 0.00000 1.82276 R6 2.66387 0.00000 0.00000 0.00000 0.00000 2.66387 R7 2.56532 -0.00000 0.00000 0.00000 0.00000 2.56532 R8 2.48643 0.00000 0.00000 0.00000 0.00000 2.48643 R9 2.55376 0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48837 -0.00000 0.00000 -0.00000 -0.00000 2.48837 R11 2.54294 0.00000 0.00000 0.00000 0.00000 2.54294 R12 2.71707 0.00000 0.00000 0.00000 0.00000 2.71707 R13 2.52435 0.00000 0.00000 -0.00000 -0.00000 2.52435 R14 2.53347 -0.00000 0.00000 0.00000 0.00000 2.53347 R15 2.18966 -0.00000 0.00000 -0.00000 -0.00000 2.18966 R16 2.03527 -0.00000 0.00000 -0.00000 -0.00000 2.03527 R17 2.03345 0.00000 0.00000 0.00000 0.00000 2.03345 R18 2.91675 0.00000 0.00000 -0.00000 -0.00000 2.91675 R19 2.04768 0.00000 0.00000 0.00000 0.00000 2.04768 R20 2.05702 0.00000 0.00000 0.00000 0.00000 2.05702 R21 2.95420 -0.00000 0.00000 -0.00000 -0.00000 2.95420 R22 2.77511 0.00000 0.00000 0.00000 0.00000 2.77511 R23 2.63483 0.00000 0.00000 0.00000 0.00000 2.63483 R24 2.62753 0.00000 0.00000 0.00000 0.00000 2.62753 R25 2.61390 -0.00000 0.00000 -0.00000 -0.00000 2.61390 R26 2.03921 0.00000 0.00000 0.00000 0.00000 2.03921 R27 2.63618 -0.00000 0.00000 -0.00000 -0.00000 2.63618 R28 2.59433 -0.00000 0.00000 -0.00000 -0.00000 2.59433 R29 2.04946 -0.00000 0.00000 -0.00000 -0.00000 2.04946 R30 2.57046 -0.00000 0.00000 -0.00000 -0.00000 2.57046 R31 2.61316 0.00000 0.00000 0.00000 0.00000 2.61316 R32 2.04186 0.00000 0.00000 0.00000 0.00000 2.04186 R33 2.63261 -0.00000 0.00000 -0.00000 -0.00000 2.63261 R34 2.03518 -0.00000 0.00000 -0.00000 -0.00000 2.03518 R35 2.77465 -0.00000 0.00000 0.00000 0.00000 2.77465 R36 2.64018 -0.00000 0.00000 -0.00000 -0.00000 2.64018 R37 2.64122 -0.00000 0.00000 0.00000 0.00000 2.64122 R38 2.61167 0.00000 0.00000 0.00000 0.00000 2.61167 R39 2.04217 -0.00000 0.00000 -0.00000 -0.00000 2.04217 R40 2.64088 0.00000 0.00000 0.00000 0.00000 2.64088 R41 2.04100 0.00000 0.00000 0.00000 0.00000 2.04100 R42 2.64127 0.00000 0.00000 0.00000 0.00000 2.64127 R43 2.69881 0.00000 0.00000 0.00000 0.00000 2.69881 R44 2.61109 0.00000 0.00000 0.00000 0.00000 2.61109 R45 2.04124 0.00000 0.00000 0.00000 0.00000 2.04124 R46 2.04053 0.00000 0.00000 -0.00000 -0.00000 2.04053 A1 1.55286 -0.00000 0.00000 -0.00000 -0.00000 1.55286 A2 1.89948 -0.00000 0.00000 -0.00000 -0.00000 1.89948 A3 1.78828 0.00000 0.00000 -0.00000 -0.00000 1.78828 A4 1.78391 0.00000 0.00000 0.00000 0.00000 1.78391 A5 1.91521 -0.00000 0.00000 -0.00000 -0.00000 1.91521 A6 2.10281 -0.00000 0.00000 -0.00000 -0.00000 2.10281 A7 2.25650 0.00000 0.00000 0.00000 0.00000 2.25650 A8 1.95894 -0.00000 0.00000 0.00000 0.00000 1.95894 A9 2.01197 0.00000 0.00000 -0.00000 -0.00000 2.01197 A10 2.15007 -0.00000 0.00000 -0.00000 -0.00000 2.15007 A11 2.12112 -0.00000 0.00000 0.00000 0.00000 2.12112 A12 1.92524 -0.00000 0.00000 0.00000 0.00000 1.92524 A13 2.21875 0.00000 0.00000 0.00000 0.00000 2.21875 A14 2.13919 -0.00000 0.00000 -0.00000 -0.00000 2.13919 A15 1.93450 0.00000 0.00000 0.00000 0.00000 1.93450 A16 1.87756 -0.00000 0.00000 -0.00000 -0.00000 1.87756 A17 1.91910 -0.00000 0.00000 0.00000 0.00000 1.91910 A18 1.92570 -0.00000 0.00000 -0.00000 -0.00000 1.92570 A19 1.88581 -0.00000 0.00000 0.00000 0.00000 1.88581 A20 1.92151 0.00000 0.00000 -0.00000 -0.00000 1.92151 A21 1.83263 0.00000 0.00000 0.00000 0.00000 1.83263 A22 1.94308 0.00000 0.00000 0.00000 0.00000 1.94308 A23 1.95931 -0.00000 0.00000 -0.00000 -0.00000 1.95931 A24 1.91532 -0.00000 0.00000 0.00000 0.00000 1.91532 A25 1.97051 -0.00000 0.00000 0.00000 0.00000 1.97051 A26 1.84494 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 2.01020 A46 1.96628 0.00000 0.00000 -0.00000 -0.00000 1.96628 A47 2.19193 -0.00000 0.00000 -0.00000 -0.00000 2.19193 A48 2.12377 0.00000 0.00000 0.00000 0.00000 2.12377 A49 1.94758 0.00000 0.00000 0.00000 0.00000 1.94758 A50 2.10236 -0.00000 0.00000 -0.00000 -0.00000 2.10236 A51 2.23321 -0.00000 0.00000 0.00000 0.00000 2.23321 A52 1.99908 0.00000 0.00000 -0.00000 -0.00000 1.99908 A53 2.09328 -0.00000 0.00000 -0.00000 -0.00000 2.09328 A54 2.19076 -0.00000 0.00000 0.00000 0.00000 2.19076 A55 2.12246 -0.00000 0.00000 0.00000 0.00000 2.12246 A56 2.08037 -0.00000 0.00000 -0.00000 -0.00000 2.08037 A57 2.08036 0.00000 0.00000 -0.00000 -0.00000 2.08036 A58 2.10554 0.00000 0.00000 0.00000 0.00000 2.10554 A59 2.10442 -0.00000 0.00000 0.00000 0.00000 2.10442 A60 2.07321 -0.00000 0.00000 -0.00000 -0.00000 2.07321 A61 2.08986 -0.00000 0.00000 0.00000 0.00000 2.08986 A62 2.10170 0.00000 0.00000 -0.00000 -0.00000 2.10170 A63 2.09162 -0.00000 0.00000 -0.00000 -0.00000 2.09162 A64 2.09527 -0.00000 0.00000 -0.00000 -0.00000 2.09527 A65 2.09238 0.00000 0.00000 0.00000 0.00000 2.09238 A66 2.09554 0.00000 0.00000 0.00000 0.00000 2.09554 A67 2.09022 -0.00000 0.00000 -0.00000 -0.00000 2.09022 A68 2.09117 -0.00000 0.00000 -0.00000 -0.00000 2.09117 A69 2.10179 0.00000 0.00000 0.00000 0.00000 2.10179 A70 2.10512 0.00000 0.00000 0.00000 0.00000 2.10512 A71 2.07568 -0.00000 0.00000 -0.00000 -0.00000 2.07568 A72 2.10239 -0.00000 0.00000 -0.00000 -0.00000 2.10239 A73 3.14039 -0.00000 0.00000 0.00000 0.00000 3.14039 A74 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D1 -0.00331 0.00000 0.00000 0.00000 0.00000 -0.00331 D2 3.08612 0.00000 0.00000 0.00000 0.00000 3.08612 D3 -0.00231 -0.00000 0.00000 0.00000 0.00000 -0.00231 D4 3.13036 -0.00000 0.00000 0.00000 0.00000 3.13036 D5 -2.86311 -0.00000 0.00000 -0.00000 -0.00000 -2.86312 D6 -0.79163 -0.00000 0.00000 -0.00000 -0.00000 -0.79163 D7 1.27285 -0.00000 0.00000 -0.00000 -0.00000 1.27285 D8 0.00408 -0.00000 0.00000 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0.00822 D27 -3.08352 -0.00000 0.00000 -0.00000 -0.00000 -3.08352 D28 -0.01022 0.00000 0.00000 0.00000 0.00000 -0.01022 D29 -3.14069 0.00000 0.00000 -0.00000 -0.00000 -3.14069 D30 1.21083 0.00000 0.00000 0.00000 0.00000 1.21083 D31 -0.87924 0.00000 0.00000 0.00000 0.00000 -0.87924 D32 -2.93236 -0.00000 0.00000 0.00000 0.00000 -2.93236 D33 -2.99446 0.00000 0.00000 0.00000 0.00000 -2.99446 D34 1.19865 0.00000 0.00000 0.00000 0.00000 1.19865 D35 -0.85447 -0.00000 0.00000 0.00000 0.00000 -0.85447 D36 -0.89297 0.00000 0.00000 0.00000 0.00000 -0.89297 D37 -2.98304 -0.00000 0.00000 0.00000 0.00000 -2.98304 D38 1.24702 -0.00000 0.00000 0.00000 0.00000 1.24702 D39 -0.07081 -0.00000 0.00000 0.00000 0.00000 -0.07081 D40 -3.11477 -0.00000 0.00000 0.00000 0.00000 -3.11477 D41 1.95042 0.00000 0.00000 0.00000 0.00000 1.95042 D42 -1.09354 0.00000 0.00000 0.00000 0.00000 -1.09354 D43 -2.20289 0.00000 0.00000 0.00000 0.00000 -2.20289 D44 1.03634 0.00000 0.00000 0.00000 0.00000 1.03634 D45 0.08882 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0.00000 0.00000 0.00000 0.00000 -3.10264 D64 0.10828 0.00000 0.00000 0.00000 0.00000 0.10828 D65 0.10687 0.00000 0.00000 0.00000 0.00000 0.10687 D66 -2.96539 -0.00000 0.00000 0.00000 0.00000 -2.96539 D67 -0.04617 -0.00000 0.00000 -0.00000 -0.00000 -0.04617 D68 3.02264 -0.00000 0.00000 -0.00000 -0.00000 3.02264 D69 3.03001 -0.00000 0.00000 -0.00000 -0.00000 3.03001 D70 -0.05150 0.00000 0.00000 0.00000 0.00000 -0.05150 D71 0.09394 -0.00000 0.00000 -0.00000 -0.00000 0.09394 D72 -3.10423 -0.00000 0.00000 -0.00000 -0.00000 -3.10423 D73 -3.07043 -0.00000 0.00000 -0.00000 -0.00000 -3.07043 D74 0.01459 -0.00000 0.00000 -0.00000 -0.00000 0.01459 D75 0.00763 0.00000 0.00000 -0.00000 -0.00000 0.00762 D76 3.13737 0.00000 0.00000 0.00000 0.00000 3.13738 D77 -3.12421 -0.00000 0.00000 -0.00001 -0.00001 -3.12421 D78 0.00554 -0.00000 0.00000 -0.00000 -0.00000 0.00554 D79 -3.06105 -0.00000 0.00000 -0.00004 -0.00004 -3.06109 D80 0.08039 -0.00000 0.00000 -0.00004 -0.00004 0.08035 D81 0.09298 -0.00000 0.00000 -0.00004 -0.00004 0.09293 D82 -3.04877 -0.00000 0.00000 -0.00004 -0.00004 -3.04881 D83 -3.13844 -0.00000 0.00000 -0.00000 -0.00000 -3.13844 D84 0.01037 -0.00000 0.00000 -0.00000 -0.00000 0.01037 D85 0.00331 0.00000 0.00000 -0.00000 -0.00000 0.00330 D86 -3.13107 -0.00000 0.00000 -0.00000 -0.00000 -3.13107 D87 3.13867 0.00000 0.00000 0.00000 0.00000 3.13867 D88 -0.00176 -0.00000 0.00000 0.00000 0.00000 -0.00176 D89 -0.00307 0.00000 0.00000 0.00000 0.00000 -0.00307 D90 3.13968 -0.00000 0.00000 0.00000 0.00000 3.13969 D91 -0.00119 -0.00000 0.00000 0.00000 0.00000 -0.00119 D92 -3.14033 -0.00000 0.00000 -0.00000 -0.00000 -3.14033 D93 3.13330 -0.00000 0.00000 0.00000 0.00000 3.13331 D94 -0.00583 0.00000 0.00000 0.00000 0.00000 -0.00583 D95 -0.00119 0.00000 0.00000 0.00000 0.00000 -0.00119 D96 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 D97 3.13796 0.00000 0.00000 0.00000 0.00000 3.13796 D98 -0.00250 0.00000 0.00000 0.00000 0.00000 -0.00250 D99 0.00142 0.00000 0.00000 -0.00000 -0.00000 0.00142 D100 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D101 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D102 -0.00054 0.00000 0.00000 0.00000 0.00000 -0.00054 D103 0.00073 -0.00000 0.00000 -0.00000 -0.00000 0.00073 D104 3.14114 0.00000 0.00000 -0.00000 -0.00000 3.14114 D105 -3.14003 -0.00000 0.00000 -0.00000 -0.00000 -3.14003 D106 0.00038 0.00000 0.00000 -0.00000 -0.00000 0.00038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000156 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-5.065912D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230428 5.330084 7.763598 2 9 0 -0.203581 7.355420 1.467818 3 9 0 3.054927 10.102381 4.835538 4 8 0 2.795749 5.892482 5.092402 5 1 0 1.848589 5.713659 5.056493 6 7 0 4.825378 6.250016 1.486282 7 7 0 4.794776 8.246450 2.543002 8 7 0 4.713263 7.233247 3.433529 9 7 0 1.924306 7.702738 8.770838 10 7 0 -0.168174 9.200037 15.905342 11 6 0 4.864256 7.603943 1.395707 12 6 0 4.719674 6.055158 2.783237 13 6 0 4.478086 7.503274 4.826038 14 6 0 2.992693 7.285281 5.184378 15 6 0 2.086293 8.055937 4.170265 16 6 0 1.291248 7.347088 3.270551 17 6 0 0.557311 8.048025 2.330703 18 6 0 0.529594 9.442636 2.312421 19 6 0 1.357709 10.111250 3.179558 20 6 0 2.140995 9.441470 4.067296 21 6 0 2.641612 7.810412 6.510101 22 6 0 2.259319 7.094469 7.629693 23 6 0 1.765553 5.490817 9.380488 24 6 0 1.654981 6.829082 9.751420 25 6 0 1.266452 7.316553 11.080808 26 6 0 1.070437 6.442315 12.152837 27 6 0 0.701215 6.922704 13.394981 28 6 0 0.523252 8.296112 13.582259 29 6 0 0.719736 9.179049 12.516716 30 6 0 1.088529 8.688660 11.278701 31 6 0 0.141666 8.795879 14.864533 32 1 0 4.952238 8.129959 0.460007 33 1 0 4.647791 5.111000 3.294408 34 1 0 1.281013 6.268617 3.235138 35 1 0 -0.185330 9.941253 1.667082 36 1 0 2.660961 8.883478 6.635185 37 1 0 1.585637 4.618593 9.986066 38 1 0 1.211367 5.378262 12.027251 39 1 0 0.551766 6.243773 14.221555 40 1 0 0.581670 10.239936 12.665849 41 1 0 1.242891 9.360579 10.447637 42 1 0 4.763422 8.531826 5.012634 43 1 0 5.075302 6.832102 5.440655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.047214 0.000000 3 F 5.659342 5.431870 0.000000 4 O 2.787681 4.926843 4.225684 0.000000 5 H 2.760679 4.448075 4.556858 0.964561 0.000000 6 N 6.854541 5.149048 5.403029 4.153472 4.679247 7 N 6.506589 5.189753 3.424511 4.004588 4.627385 8 N 5.341909 5.296632 3.598282 2.868165 3.626226 9 N 2.595714 7.614633 4.745859 4.191340 4.214087 10 N 9.328334 14.554928 11.564738 11.689500 11.572368 11 C 7.256550 5.074440 4.620421 4.568739 5.105758 12 C 5.614809 5.259225 4.833563 3.010016 3.677967 13 C 4.289986 5.763464 2.963246 2.344325 3.189057 14 C 3.325090 4.902439 2.839298 1.409658 1.948159 15 C 4.512549 3.610743 2.359825 2.456462 2.515586 16 C 5.013765 2.341886 3.626484 2.774625 2.483608 17 C 6.301022 1.342844 4.090558 4.157398 3.814000 18 C 7.037134 2.367988 3.630247 5.046519 4.814037 19 C 6.680914 3.600317 2.371265 4.850251 4.806522 20 C 5.529389 4.075037 1.364651 3.751649 3.867892 21 C 2.809333 5.807475 2.868469 2.389997 2.671748 22 C 1.769695 6.640984 4.181845 2.858387 2.949016 23 C 1.690052 8.364483 6.601938 4.428354 4.330530 24 C 2.555302 8.505842 6.069616 4.887230 4.829492 25 C 3.984870 9.724818 7.068443 6.342534 6.261033 26 C 4.674191 10.799376 8.418857 7.288948 7.175972 27 C 6.048752 11.969257 9.429442 8.624456 8.503449 28 C 6.750451 12.172627 9.283163 9.111495 9.006346 29 C 6.299909 11.236382 8.081223 8.380441 8.302901 30 C 4.993988 9.985014 6.883290 7.000250 6.938602 31 C 8.173001 13.478356 10.524960 10.534155 10.421676 32 H 8.281907 5.310185 5.160959 5.578156 6.049695 33 H 5.085794 5.648865 5.461335 2.696953 3.362093 34 H 4.721142 2.551192 4.517277 2.425970 1.986820 35 H 8.016625 2.593563 4.534792 6.083765 5.787701 36 H 3.753036 6.102642 2.208997 3.368145 3.633176 37 H 2.421020 9.124257 7.665421 5.199530 5.056581 38 H 4.384009 10.835721 8.799815 7.132097 7.007853 39 H 6.734830 12.824356 10.452367 9.407459 9.271523 40 H 7.131418 11.590209 8.212777 9.008863 8.943969 41 H 4.942083 9.313972 5.943854 6.566400 6.536921 42 H 4.922908 6.214561 2.327436 3.293059 4.054656 43 H 3.968052 6.627511 3.891376 2.490086 3.436593 6 7 8 9 10 6 N 0.000000 7 N 2.259058 0.000000 8 N 2.184281 1.351394 0.000000 9 N 7.974420 6.879038 6.040328 0.000000 10 N 15.541797 14.286089 13.536720 7.584294 0.000000 11 C 1.357510 1.316787 2.076760 7.940127 15.440283 12 C 1.315764 2.205701 1.345666 6.810284 14.351688 13 C 3.584025 2.421748 1.437812 4.703512 12.133330 14 C 4.255164 3.338895 2.455308 3.765424 11.340037 15 C 4.238833 3.165464 2.849662 4.616954 12.004316 16 C 4.108194 3.689566 3.427785 5.548009 12.853064 17 C 4.707683 4.247418 4.376303 6.592666 13.642737 18 C 5.415634 4.435742 4.862240 6.832541 13.612980 19 C 5.459033 3.961832 4.427996 6.114276 12.849288 20 C 4.904378 3.285438 3.448837 5.019308 12.063576 21 C 5.695826 4.534769 3.753685 2.374247 9.904367 22 C 6.711129 5.799141 4.863012 1.335828 8.877640 23 C 8.500435 7.970002 6.862315 2.299885 7.750570 24 C 8.871259 7.989277 7.030802 1.340654 6.842227 25 C 10.288750 9.284822 8.388583 2.432668 5.374178 26 C 11.309817 10.463009 9.482726 3.708865 4.818763 27 C 12.620552 11.673689 10.743532 4.846350 3.499142 28 C 13.000286 11.836958 11.030983 5.046268 2.586864 29 C 12.128726 10.814373 10.111315 4.202628 3.503085 30 C 10.761156 9.499698 8.763769 2.821337 4.821474 31 C 14.401256 13.182316 12.410043 6.442506 1.158718 32 H 2.145581 2.092183 3.114969 8.855551 16.307116 33 H 2.144345 3.227579 2.127810 6.642722 14.104942 34 H 3.952387 4.091138 3.570743 5.754520 13.085390 35 H 6.226163 5.333015 5.869399 7.741115 14.257550 36 H 6.175032 4.658856 4.145577 2.549082 9.697423 37 H 9.241417 8.880267 7.717137 3.332180 7.687867 38 H 11.177345 10.536522 9.463418 4.063951 5.616822 39 H 13.433204 12.585804 11.605111 5.807130 3.477492 40 H 12.606000 11.144339 10.552060 4.838508 3.483959 41 H 10.139807 8.737301 8.109669 2.454469 5.639452 42 H 4.200672 2.486263 2.045090 4.782475 11.975735 43 H 4.004791 3.236583 2.078591 4.666573 11.941978 11 12 13 14 15 11 C 0.000000 12 C 2.084437 0.000000 13 C 3.453467 2.515640 0.000000 14 C 4.237725 3.203302 1.543477 0.000000 15 C 3.952157 3.586316 2.540896 1.563297 0.000000 16 C 4.043192 3.696034 3.549630 2.561537 1.394291 17 C 4.429582 4.636979 4.679309 3.828358 2.392036 18 C 4.796921 5.408645 5.066556 4.355362 2.792459 19 C 4.665252 5.283158 4.387390 3.831263 2.395129 20 C 4.234388 4.445842 3.129584 2.573405 1.390431 21 C 5.580305 4.613976 2.510586 1.468524 2.417333 22 C 6.775532 5.533683 3.598684 2.560042 3.594719 23 C 8.821790 7.250451 5.670170 4.725814 5.816283 24 C 8.984308 7.651593 5.716978 4.780739 5.730663 25 C 10.335762 9.075547 7.033605 6.144004 6.998174 26 C 11.465526 10.062616 8.149827 7.277712 8.207144 27 C 12.719181 11.380236 9.382356 8.532077 9.396704 28 C 12.955132 11.800454 9.640576 8.811602 9.543920 29 C 11.972253 10.977195 8.722382 7.906698 8.531829 30 C 10.635144 9.606948 7.384517 6.537285 7.205952 31 C 14.322459 13.207098 11.011210 10.203709 10.894791 32 H 1.077018 3.123504 4.436190 5.183914 4.688830 33 H 3.141129 1.076057 2.845640 3.322474 4.000132 34 H 4.243375 3.474790 3.778441 2.786214 2.171969 35 H 5.570904 6.356618 6.137605 5.433727 3.870479 36 H 5.826135 5.203383 2.912030 2.183832 2.662874 37 H 9.667261 7.985403 6.581302 5.669854 6.774182 38 H 11.459798 9.910509 8.188076 7.323575 8.346716 39 H 13.599632 12.175473 10.260510 9.418781 10.327979 40 H 12.341195 11.502238 9.172459 8.397347 8.899927 41 H 9.906436 9.041950 6.746735 5.922041 6.466747 42 H 3.735410 3.332568 1.083584 2.172291 2.846590 43 H 4.123334 2.791413 1.088527 2.146697 3.470712 16 17 18 19 20 16 C 0.000000 17 C 1.383217 0.000000 18 C 2.426819 1.395005 0.000000 19 C 2.766457 2.370251 1.372861 0.000000 20 C 2.396520 2.732306 2.382478 1.360228 0.000000 21 C 3.540175 4.676339 4.974465 4.246738 2.979642 22 C 4.472482 5.646716 6.064587 5.451382 4.267679 23 C 6.403284 7.595962 8.191584 7.743789 6.631639 24 C 6.511705 7.599852 7.964664 7.351895 6.274556 25 C 7.810356 8.809216 9.052503 8.381433 7.380342 26 C 8.930979 9.965738 10.301856 9.698626 8.690052 27 C 10.150484 11.122289 11.366735 10.721598 9.768462 28 C 10.383727 11.254342 11.328010 10.592791 9.719231 29 C 9.443213 10.249901 10.209470 9.405239 8.572137 30 C 8.122277 8.986617 9.015269 8.227535 7.326580 31 C 11.740569 12.563000 12.574749 11.821489 10.999747 32 H 4.681334 4.777195 4.971351 4.923627 4.757697 33 H 4.033243 5.127073 6.056973 5.986680 5.063039 34 H 1.079101 2.123215 3.389754 3.843800 3.391025 35 H 3.388375 2.139210 1.084526 2.167361 3.379733 36 H 3.944283 4.863321 4.851977 3.891947 2.678764 37 H 7.254619 8.451216 9.125319 8.749273 7.655090 38 H 8.975659 10.078615 10.552814 10.035151 8.985252 39 H 11.031257 12.026958 12.331289 11.727430 10.763823 40 H 9.856150 10.565052 10.384213 9.518850 8.775201 41 H 7.454330 8.250905 8.166840 7.307644 6.443748 42 H 4.061336 5.011804 5.103531 4.177753 2.932276 43 H 4.392452 5.618053 6.104441 5.448474 4.159938 21 22 23 24 25 21 C 0.000000 22 C 1.382826 0.000000 23 C 3.793036 2.425034 0.000000 24 C 3.527406 2.222022 1.393115 0.000000 25 C 4.798575 3.597958 2.544308 1.468283 0.000000 26 C 6.015043 4.722031 3.012384 2.501616 1.397126 27 C 7.207963 5.974591 4.393093 3.767489 2.414540 28 C 7.398565 6.315926 5.202679 4.255386 2.787317 29 C 6.453386 5.531617 4.953051 3.747518 2.414461 30 C 5.091456 4.150597 3.779917 2.472142 1.397675 31 C 8.775956 7.728012 6.605694 5.683515 4.215462 32 H 6.484192 7.728418 9.833362 9.944573 11.271560 33 H 4.653200 5.332321 6.744770 7.321320 8.770744 34 H 3.867007 4.577250 6.213298 6.551023 7.915360 35 H 5.998910 7.045084 9.116412 8.856008 9.880029 36 H 1.080505 2.085884 4.455176 3.865677 4.915635 37 H 4.835816 3.483720 1.076972 2.223989 2.929048 38 H 6.196764 4.835503 2.706500 2.735156 2.157721 39 H 8.141764 6.862366 5.047390 4.641312 3.394985 40 H 6.931030 6.170198 5.894855 4.613006 3.395210 41 H 4.456862 3.756220 4.048091 2.657633 2.139977 42 H 2.695353 3.896861 6.108446 5.917588 7.108335 43 H 2.832606 3.576379 5.317496 5.502845 6.823002 26 27 28 29 30 26 C 0.000000 27 C 1.382035 0.000000 28 C 2.404001 1.397495 0.000000 29 C 2.783004 2.421319 1.397700 0.000000 30 C 2.410499 2.783389 2.404165 1.381727 0.000000 31 C 3.708797 2.445703 1.428147 2.448108 3.710288 32 H 12.435384 13.669023 13.850523 12.821033 11.501501 33 H 9.645809 10.994513 11.532417 10.818022 9.445471 34 H 8.921876 10.197372 10.571085 9.743374 8.401938 35 H 11.125223 12.142538 12.049067 10.913966 9.776243 36 H 6.239673 7.306167 7.292231 6.200655 4.906397 37 H 2.878591 4.208542 5.252181 5.286939 4.299240 38 H 1.080668 2.125146 3.377189 3.863581 3.396197 39 H 2.141969 1.080049 2.149792 3.398608 3.863415 40 H 3.863159 3.398522 2.149807 1.080178 2.141855 41 H 3.384334 3.863093 3.387746 2.141899 1.079801 42 H 8.305823 9.452754 9.564156 8.548775 7.265882 43 H 7.825872 9.078114 9.441938 8.634220 7.309169 31 32 33 34 35 31 C 0.000000 32 H 15.201165 0.000000 33 H 12.951884 4.152184 0.000000 34 H 11.955250 4.964255 3.560728 0.000000 35 H 13.251096 5.579643 7.024144 4.254083 0.000000 36 H 8.606782 6.629522 5.416630 4.505782 5.822569 37 H 6.582872 10.696237 7.375469 6.956321 10.033570 38 H 4.568866 12.464632 9.388449 8.837354 11.406347 39 H 2.663615 14.570588 11.724467 11.010621 13.108374 40 H 2.667043 13.135313 11.430802 10.256645 11.029523 41 H 4.586999 10.725037 8.990047 7.847408 8.914883 42 H 10.885324 4.574227 3.829846 4.517607 6.137535 43 H 10.816962 5.148439 2.784122 4.424754 7.181986 36 37 38 39 40 36 H 0.000000 37 H 5.529373 0.000000 38 H 6.592589 2.209888 0.000000 39 H 8.304802 4.652898 2.449317 0.000000 40 H 6.521682 6.307827 4.943704 4.288407 0.000000 41 H 4.095526 4.776709 4.284276 4.943136 2.476075 42 H 2.678932 7.081436 8.471535 10.381592 8.886867 43 H 3.385866 6.143138 7.773473 9.895085 9.165669 41 42 43 41 H 0.000000 42 H 6.528417 0.000000 43 H 6.793411 1.780319 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3366377 0.0584630 0.0557307 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.4822072154 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.4469612369 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-47478.chk" B after Tr= 0.000035 -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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 96. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3240 336. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 96. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2766 96. Error on total polarization charges = 0.00602 SCF Done: E(RPW6B95D3) = -1756.79213802 A.U. after 5 cycles NFock= 5 Conv=0.43D-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 -0.000000573 -0.000000053 -0.000000140 2 9 -0.000001014 0.000001104 0.000000362 3 9 0.000000388 -0.000000153 -0.000000006 4 8 -0.000000867 -0.000000056 -0.000000270 5 1 -0.000000881 0.000000236 -0.000000105 6 7 -0.000001268 -0.000000490 -0.000000511 7 7 -0.000000510 -0.000000537 -0.000000359 8 7 -0.000000685 -0.000000586 -0.000000452 9 7 0.000000328 -0.000000072 0.000000033 10 7 0.000002023 0.000000129 0.000000503 11 6 -0.000000986 -0.000000498 -0.000000465 12 6 -0.000001242 -0.000000508 -0.000000528 13 6 -0.000000332 -0.000000568 -0.000000401 14 6 -0.000000402 -0.000000210 -0.000000102 15 6 -0.000000337 0.000000286 -0.000000011 16 6 -0.000000676 0.000000507 0.000000174 17 6 -0.000000621 0.000000725 0.000000309 18 6 -0.000000222 0.000000815 0.000000336 19 6 0.000000251 0.000000635 0.000000406 20 6 0.000000172 0.000000155 0.000000160 21 6 -0.000000001 -0.000000103 0.000000007 22 6 0.000000019 -0.000000059 -0.000000134 23 6 -0.000000264 -0.000000059 -0.000000067 24 6 0.000000263 -0.000000011 0.000000013 25 6 0.000000620 0.000000016 0.000000141 26 6 0.000000506 -0.000000002 0.000000157 27 6 0.000000888 0.000000067 0.000000211 28 6 0.000001347 0.000000073 0.000000329 29 6 0.000001434 0.000000034 0.000000369 30 6 0.000001066 0.000000071 0.000000289 31 6 0.000001742 0.000000072 0.000000339 32 1 -0.000000910 -0.000000442 -0.000000434 33 1 -0.000001402 -0.000000538 -0.000000592 34 1 -0.000001033 0.000000536 0.000000059 35 1 -0.000000163 0.000001128 0.000000527 36 1 0.000000373 -0.000000181 -0.000000005 37 1 -0.000000436 -0.000000026 -0.000000099 38 1 0.000000170 -0.000000047 0.000000011 39 1 0.000000813 0.000000026 0.000000166 40 1 0.000001803 0.000000092 0.000000439 41 1 0.000001144 0.000000043 0.000000278 42 1 -0.000000021 -0.000000733 -0.000000378 43 1 -0.000000504 -0.000000817 -0.000000559 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002023 RMS 0.000000594 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000146 RMS 0.000000028 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= 2.73D-11 DEPred=-5.07D-12 R=-5.39D+00 Trust test=-5.39D+00 RLast= 8.55D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 Eigenvalues --- 0.00118 0.00374 0.00562 0.00670 0.01092 Eigenvalues --- 0.01192 0.01448 0.01524 0.01620 0.01842 Eigenvalues --- 0.01854 0.01887 0.01987 0.02093 0.02122 Eigenvalues --- 0.02124 0.02156 0.02182 0.02189 0.02216 Eigenvalues --- 0.02229 0.02235 0.02254 0.02260 0.02309 Eigenvalues --- 0.02316 0.02379 0.02430 0.02508 0.02523 Eigenvalues --- 0.02589 0.03442 0.04340 0.05220 0.05444 Eigenvalues --- 0.05612 0.06220 0.06337 0.07063 0.07480 Eigenvalues --- 0.08066 0.08121 0.09301 0.12795 0.13340 Eigenvalues --- 0.15384 0.15740 0.15838 0.15917 0.15987 Eigenvalues --- 0.16002 0.16007 0.16011 0.16043 0.16127 Eigenvalues --- 0.16250 0.16658 0.19948 0.21680 0.22053 Eigenvalues --- 0.22840 0.23067 0.23343 0.23425 0.23656 Eigenvalues --- 0.23944 0.24360 0.24790 0.24909 0.24939 Eigenvalues --- 0.25208 0.25849 0.25875 0.26305 0.26692 Eigenvalues --- 0.27597 0.31336 0.33003 0.34352 0.34673 Eigenvalues --- 0.34937 0.35396 0.35500 0.35800 0.35862 Eigenvalues --- 0.35884 0.35951 0.35999 0.36098 0.36286 Eigenvalues --- 0.36454 0.36566 0.37041 0.38380 0.39857 Eigenvalues --- 0.40607 0.41202 0.41747 0.42306 0.43012 Eigenvalues --- 0.43751 0.44637 0.45067 0.46122 0.46270 Eigenvalues --- 0.46810 0.47257 0.47452 0.47828 0.49460 Eigenvalues --- 0.49959 0.51695 0.52344 0.52817 0.53536 Eigenvalues --- 0.53623 0.54434 0.54755 0.56347 0.57064 Eigenvalues --- 0.60987 0.67491 1.28703 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 155 154 153 152 151 150 149 148 147 146 RFO step: Lambda=-9.74401785D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.17850229D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002847 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34424 -0.00000 0.00000 0.00000 0.00000 3.34424 R2 3.19374 0.00000 0.00000 0.00000 0.00000 3.19374 R3 2.53761 0.00000 0.00000 0.00000 0.00000 2.53761 R4 2.57882 -0.00000 0.00000 -0.00000 -0.00000 2.57882 R5 1.82276 -0.00000 0.00000 -0.00000 -0.00000 1.82276 R6 2.66387 -0.00000 0.00000 -0.00000 -0.00000 2.66387 R7 2.56532 0.00000 0.00000 -0.00000 -0.00000 2.56532 R8 2.48643 -0.00000 0.00000 -0.00000 -0.00000 2.48643 R9 2.55376 -0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48837 0.00000 0.00000 0.00000 0.00000 2.48837 R11 2.54294 -0.00000 0.00000 -0.00000 -0.00000 2.54294 R12 2.71707 -0.00000 0.00000 -0.00000 -0.00000 2.71707 R13 2.52435 -0.00000 0.00000 0.00000 0.00000 2.52435 R14 2.53347 -0.00000 0.00000 -0.00000 -0.00000 2.53347 R15 2.18966 0.00000 0.00000 -0.00000 -0.00000 2.18966 R16 2.03527 0.00000 0.00000 0.00000 0.00000 2.03527 R17 2.03345 -0.00000 0.00000 -0.00000 -0.00000 2.03345 R18 2.91675 -0.00000 0.00000 0.00000 0.00000 2.91675 R19 2.04768 -0.00000 0.00000 -0.00000 -0.00000 2.04768 R20 2.05702 -0.00000 0.00000 -0.00000 -0.00000 2.05702 R21 2.95420 0.00000 0.00000 0.00000 0.00000 2.95420 R22 2.77511 0.00000 0.00000 0.00000 0.00000 2.77511 R23 2.63483 -0.00000 0.00000 -0.00000 -0.00000 2.63483 R24 2.62753 -0.00000 0.00000 -0.00000 -0.00000 2.62753 R25 2.61390 0.00000 0.00000 0.00000 0.00000 2.61390 R26 2.03921 -0.00000 0.00000 -0.00000 -0.00000 2.03921 R27 2.63618 0.00000 0.00000 0.00000 0.00000 2.63618 R28 2.59433 0.00000 0.00000 0.00000 0.00000 2.59433 R29 2.04946 0.00000 0.00000 0.00000 0.00000 2.04946 R30 2.57046 0.00000 0.00000 0.00000 0.00000 2.57046 R31 2.61316 -0.00000 0.00000 -0.00000 -0.00000 2.61316 R32 2.04186 -0.00000 0.00000 -0.00000 -0.00000 2.04186 R33 2.63261 0.00000 0.00000 -0.00000 -0.00000 2.63261 R34 2.03518 0.00000 0.00000 0.00000 0.00000 2.03518 R35 2.77465 0.00000 0.00000 -0.00000 -0.00000 2.77465 R36 2.64018 0.00000 0.00000 0.00000 0.00000 2.64018 R37 2.64122 -0.00000 0.00000 -0.00000 -0.00000 2.64122 R38 2.61167 -0.00000 0.00000 -0.00000 -0.00000 2.61167 R39 2.04217 0.00000 0.00000 0.00000 0.00000 2.04217 R40 2.64088 -0.00000 0.00000 -0.00000 -0.00000 2.64088 R41 2.04100 -0.00000 0.00000 -0.00000 -0.00000 2.04100 R42 2.64127 -0.00000 0.00000 -0.00000 -0.00000 2.64127 R43 2.69881 -0.00000 0.00000 -0.00000 -0.00000 2.69881 R44 2.61109 -0.00000 0.00000 -0.00000 -0.00000 2.61109 R45 2.04124 -0.00000 0.00000 -0.00000 -0.00000 2.04124 R46 2.04053 -0.00000 0.00000 0.00000 0.00000 2.04053 A1 1.55286 0.00000 0.00000 0.00000 0.00000 1.55286 A2 1.89948 -0.00000 0.00000 0.00000 0.00000 1.89948 A3 1.78828 -0.00000 0.00000 0.00000 0.00000 1.78828 A4 1.78391 -0.00000 0.00000 -0.00000 -0.00000 1.78391 A5 1.91521 0.00000 0.00000 0.00000 0.00000 1.91521 A6 2.10281 0.00000 0.00000 0.00000 0.00000 2.10281 A7 2.25650 -0.00000 0.00000 -0.00000 -0.00000 2.25650 A8 1.95894 0.00000 0.00000 -0.00000 -0.00000 1.95894 A9 2.01197 -0.00000 0.00000 0.00000 0.00000 2.01197 A10 2.15007 0.00000 0.00000 0.00000 0.00000 2.15007 A11 2.12112 -0.00000 0.00000 -0.00000 -0.00000 2.12112 A12 1.92524 0.00000 0.00000 -0.00000 -0.00000 1.92524 A13 2.21875 -0.00000 0.00000 -0.00000 -0.00000 2.21875 A14 2.13919 0.00000 0.00000 0.00000 0.00000 2.13919 A15 1.93450 -0.00000 0.00000 -0.00000 -0.00000 1.93450 A16 1.87756 0.00000 0.00000 0.00000 0.00000 1.87756 A17 1.91910 0.00000 0.00000 -0.00000 -0.00000 1.91910 A18 1.92570 0.00000 0.00000 0.00000 0.00000 1.92570 A19 1.88581 0.00000 0.00000 -0.00000 -0.00000 1.88581 A20 1.92151 -0.00000 0.00000 0.00000 0.00000 1.92151 A21 1.83263 -0.00000 0.00000 -0.00000 -0.00000 1.83263 A22 1.94308 -0.00000 0.00000 -0.00000 -0.00000 1.94308 A23 1.95931 0.00000 0.00000 0.00000 0.00000 1.95931 A24 1.91532 0.00000 0.00000 -0.00000 -0.00000 1.91532 A25 1.97051 -0.00000 0.00000 -0.00000 -0.00000 1.97051 A26 1.84494 -0.00000 0.00000 0.00000 0.00000 1.84494 A27 2.09276 -0.00000 0.00000 -0.00000 -0.00000 2.09276 A28 2.11351 0.00000 0.00000 0.00000 0.00000 2.11351 A29 2.07288 0.00000 0.00000 0.00000 0.00000 2.07288 A30 2.07531 0.00000 0.00000 -0.00000 -0.00000 2.07531 A31 2.13493 -0.00000 0.00000 0.00000 0.00000 2.13493 A32 2.07045 -0.00000 0.00000 -0.00000 -0.00000 2.07045 A33 2.06678 0.00000 0.00000 0.00000 0.00000 2.06678 A34 2.08972 0.00000 0.00000 0.00000 0.00000 2.08972 A35 2.12474 -0.00000 0.00000 -0.00000 -0.00000 2.12474 A36 2.05626 -0.00000 0.00000 0.00000 0.00000 2.05626 A37 2.07205 0.00000 0.00000 0.00000 0.00000 2.07205 A38 2.15264 -0.00000 0.00000 -0.00000 -0.00000 2.15264 A39 2.11738 -0.00000 0.00000 -0.00000 -0.00000 2.11738 A40 2.05698 0.00000 0.00000 0.00000 0.00000 2.05698 A41 2.11133 -0.00000 0.00000 -0.00000 -0.00000 2.11133 A42 2.11337 0.00000 0.00000 0.00000 0.00000 2.11337 A43 2.22921 0.00000 0.00000 0.00000 0.00000 2.22921 A44 2.04357 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.09162 A64 2.09527 0.00000 0.00000 0.00000 0.00000 2.09527 A65 2.09238 -0.00000 0.00000 -0.00000 -0.00000 2.09238 A66 2.09554 -0.00000 0.00000 -0.00000 -0.00000 2.09554 A67 2.09022 0.00000 0.00000 -0.00000 -0.00000 2.09022 A68 2.09117 -0.00000 0.00000 -0.00000 -0.00000 2.09117 A69 2.10179 -0.00000 0.00000 0.00000 0.00000 2.10179 A70 2.10512 -0.00000 0.00000 -0.00000 -0.00000 2.10512 A71 2.07568 0.00000 0.00000 0.00000 0.00000 2.07568 A72 2.10239 0.00000 0.00000 0.00000 0.00000 2.10239 A73 3.14039 -0.00000 0.00000 -0.00000 -0.00000 3.14039 A74 3.14133 -0.00000 0.00000 -0.00000 -0.00000 3.14133 D1 -0.00331 -0.00000 0.00000 -0.00000 -0.00000 -0.00331 D2 3.08612 -0.00000 0.00000 -0.00000 -0.00000 3.08612 D3 -0.00231 0.00000 0.00000 -0.00000 -0.00000 -0.00231 D4 3.13036 -0.00000 0.00000 -0.00000 -0.00000 3.13036 D5 -2.86312 0.00000 0.00000 0.00000 0.00000 -2.86311 D6 -0.79163 0.00000 0.00000 0.00000 0.00000 -0.79163 D7 1.27285 0.00000 0.00000 0.00000 0.00000 1.27286 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0.00000 0.00000 0.00000 0.00822 D27 -3.08352 0.00000 0.00000 0.00000 0.00000 -3.08352 D28 -0.01022 -0.00000 0.00000 -0.00000 -0.00000 -0.01022 D29 -3.14069 -0.00000 0.00000 0.00000 0.00000 -3.14069 D30 1.21083 -0.00000 0.00000 -0.00000 -0.00000 1.21083 D31 -0.87924 -0.00000 0.00000 -0.00000 -0.00000 -0.87924 D32 -2.93236 0.00000 0.00000 -0.00000 -0.00000 -2.93236 D33 -2.99446 -0.00000 0.00000 -0.00000 -0.00000 -2.99446 D34 1.19865 0.00000 0.00000 -0.00000 -0.00000 1.19865 D35 -0.85447 0.00000 0.00000 -0.00000 -0.00000 -0.85447 D36 -0.89297 -0.00000 0.00000 -0.00000 -0.00000 -0.89297 D37 -2.98304 0.00000 0.00000 -0.00000 -0.00000 -2.98304 D38 1.24702 0.00000 0.00000 -0.00000 -0.00000 1.24702 D39 -0.07081 0.00000 0.00000 -0.00000 -0.00000 -0.07081 D40 -3.11477 0.00000 0.00000 -0.00000 -0.00000 -3.11477 D41 1.95042 -0.00000 0.00000 -0.00000 -0.00000 1.95042 D42 -1.09354 -0.00000 0.00000 -0.00000 -0.00000 -1.09354 D43 -2.20289 -0.00000 0.00000 -0.00000 -0.00000 -2.20289 D44 1.03634 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0.00000 -3.13603 D63 -3.10264 -0.00000 0.00000 -0.00000 -0.00000 -3.10264 D64 0.10828 -0.00000 0.00000 -0.00000 -0.00000 0.10828 D65 0.10687 -0.00000 0.00000 -0.00000 -0.00000 0.10687 D66 -2.96539 -0.00000 0.00000 -0.00000 -0.00000 -2.96539 D67 -0.04617 0.00000 0.00000 0.00000 0.00000 -0.04617 D68 3.02264 0.00000 0.00000 0.00000 0.00000 3.02264 D69 3.03001 0.00000 0.00000 0.00000 0.00000 3.03001 D70 -0.05150 -0.00000 0.00000 -0.00000 -0.00000 -0.05150 D71 0.09394 0.00000 0.00000 0.00000 0.00000 0.09394 D72 -3.10423 0.00000 0.00000 0.00000 0.00000 -3.10423 D73 -3.07043 0.00000 0.00000 0.00000 0.00000 -3.07043 D74 0.01459 0.00000 0.00000 0.00000 0.00000 0.01459 D75 0.00762 -0.00000 0.00000 0.00000 0.00000 0.00763 D76 3.13738 -0.00000 0.00000 -0.00000 -0.00000 3.13737 D77 -3.12421 0.00000 0.00000 0.00001 0.00001 -3.12421 D78 0.00554 0.00000 0.00000 0.00000 0.00000 0.00554 D79 -3.06109 0.00000 0.00000 0.00005 0.00005 -3.06104 D80 0.08035 0.00000 0.00000 0.00005 0.00005 0.08040 D81 0.09293 0.00000 0.00000 0.00005 0.00005 0.09298 D82 -3.04881 0.00000 0.00000 0.00005 0.00005 -3.04876 D83 -3.13844 -0.00000 0.00000 0.00000 0.00000 -3.13844 D84 0.01037 0.00000 0.00000 0.00000 0.00000 0.01038 D85 0.00330 -0.00000 0.00000 0.00000 0.00000 0.00331 D86 -3.13107 0.00000 0.00000 0.00001 0.00001 -3.13107 D87 3.13867 -0.00000 0.00000 -0.00000 -0.00000 3.13867 D88 -0.00176 0.00000 0.00000 -0.00000 -0.00000 -0.00176 D89 -0.00307 -0.00000 0.00000 -0.00000 -0.00000 -0.00307 D90 3.13969 0.00000 0.00000 -0.00000 -0.00000 3.13968 D91 -0.00119 0.00000 0.00000 -0.00000 -0.00000 -0.00119 D92 -3.14033 0.00000 0.00000 0.00000 0.00000 -3.14033 D93 3.13331 0.00000 0.00000 -0.00000 -0.00000 3.13330 D94 -0.00583 -0.00000 0.00000 -0.00000 -0.00000 -0.00583 D95 -0.00119 -0.00000 0.00000 -0.00000 -0.00000 -0.00119 D96 3.14154 -0.00000 0.00000 -0.00000 -0.00000 3.14154 D97 3.13796 -0.00000 0.00000 -0.00000 -0.00000 3.13796 D98 -0.00250 -0.00000 0.00000 -0.00000 -0.00000 -0.00250 D99 0.00142 -0.00000 0.00000 0.00000 0.00000 0.00142 D100 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14100 D101 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D102 -0.00054 -0.00000 0.00000 -0.00000 -0.00000 -0.00054 D103 0.00073 0.00000 0.00000 0.00000 0.00000 0.00073 D104 3.14114 -0.00000 0.00000 0.00000 0.00000 3.14114 D105 -3.14003 0.00000 0.00000 0.00000 0.00000 -3.14003 D106 0.00038 -0.00000 0.00000 0.00000 0.00000 0.00038 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 0.000028 0.000004 NO Predicted change in Energy=-6.403406D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230415 5.330083 7.763596 2 9 0 -0.203579 7.355444 1.467815 3 9 0 3.054943 10.102379 4.835543 4 8 0 2.795738 5.892481 5.092399 5 1 0 1.848578 5.713665 5.056486 6 7 0 4.825370 6.250005 1.486282 7 7 0 4.794782 8.246439 2.543003 8 7 0 4.713262 7.233235 3.433530 9 7 0 1.924307 7.702738 8.770838 10 7 0 -0.168176 9.200034 15.905342 11 6 0 4.864256 7.603932 1.395708 12 6 0 4.719664 6.055147 2.783237 13 6 0 4.478086 7.503262 4.826039 14 6 0 2.992692 7.285279 5.184377 15 6 0 2.086297 8.055943 4.170265 16 6 0 1.291248 7.347100 3.270549 17 6 0 0.557317 8.048043 2.330701 18 6 0 0.529608 9.442654 2.312421 19 6 0 1.357727 10.111262 3.179561 20 6 0 2.141007 9.441476 4.067299 21 6 0 2.641613 7.810410 6.510102 22 6 0 2.259316 7.094468 7.629692 23 6 0 1.765543 5.490817 9.380487 24 6 0 1.654979 6.829082 9.751420 25 6 0 1.266452 7.316553 11.080808 26 6 0 1.070487 6.442319 12.152850 27 6 0 0.701264 6.922708 13.394994 28 6 0 0.523251 8.296111 13.582259 29 6 0 0.719686 9.179044 12.516704 30 6 0 1.088480 8.688656 11.278689 31 6 0 0.141664 8.795877 14.864534 32 1 0 4.952242 8.129948 0.460009 33 1 0 4.647776 5.110988 3.294407 34 1 0 1.281008 6.268629 3.235135 35 1 0 -0.185311 9.941276 1.667082 36 1 0 2.660969 8.883475 6.635187 37 1 0 1.585617 4.618595 9.986064 38 1 0 1.211460 5.378271 12.027273 39 1 0 0.551855 6.243780 14.221577 40 1 0 0.581581 10.239927 12.665828 41 1 0 1.242804 9.360572 10.447615 42 1 0 4.763428 8.531813 5.012636 43 1 0 5.075297 6.832086 5.440655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.047217 0.000000 3 F 5.659342 5.431870 0.000000 4 O 2.787683 4.926842 4.225684 0.000000 5 H 2.760684 4.448072 4.556857 0.964561 0.000000 6 N 6.854540 5.149046 5.403031 4.153469 4.679243 7 N 6.506589 5.189751 3.424513 4.004586 4.627382 8 N 5.341909 5.296631 3.598284 2.868164 3.626224 9 N 2.595714 7.614634 4.745858 4.191341 4.214090 10 N 9.328333 14.554928 11.564738 11.689501 11.572370 11 C 7.256549 5.074436 4.620424 4.568737 5.105754 12 C 5.614807 5.259224 4.833565 3.010014 3.677963 13 C 4.289985 5.763463 2.963248 2.344325 3.189057 14 C 3.325090 4.902439 2.839298 1.409658 1.948159 15 C 4.512550 3.610743 2.359825 2.456462 2.515584 16 C 5.013767 2.341886 3.626484 2.774625 2.483606 17 C 6.301024 1.342844 4.090558 4.157397 3.813998 18 C 7.037136 2.367988 3.630247 5.046518 4.814035 19 C 6.680915 3.600317 2.371265 4.850251 4.806521 20 C 5.529391 4.075037 1.364650 3.751648 3.867891 21 C 2.809333 5.807475 2.868469 2.389997 2.671749 22 C 1.769695 6.640985 4.181845 2.858387 2.949019 23 C 1.690052 8.364487 6.601937 4.428356 4.330535 24 C 2.555302 8.505845 6.069614 4.887231 4.829496 25 C 3.984870 9.724821 7.068442 6.342535 6.261037 26 C 4.674190 10.799398 8.418853 7.288949 7.175984 27 C 6.048752 11.969277 9.429439 8.624458 8.503459 28 C 6.750450 12.172628 9.283163 9.111496 9.006349 29 C 6.299908 11.236364 8.081226 8.380441 8.302897 30 C 4.993987 9.984995 6.883293 7.000251 6.938597 31 C 8.172999 13.478357 10.524961 10.534155 10.421678 32 H 8.281906 5.310181 5.160962 5.578154 6.049691 33 H 5.085792 5.648864 5.461337 2.696952 3.362090 34 H 4.721144 2.551192 4.517277 2.425969 1.986817 35 H 8.016628 2.593563 4.534792 6.083765 5.787699 36 H 3.753036 6.102643 2.208996 3.368145 3.633177 37 H 2.421021 9.124260 7.665421 5.199532 5.056586 38 H 4.384009 10.835760 8.799808 7.132098 7.007872 39 H 6.734829 12.824388 10.452362 9.407461 9.271537 40 H 7.131416 11.590177 8.212783 9.008862 8.943959 41 H 4.942082 9.313934 5.943861 6.566399 6.536908 42 H 4.922907 6.214560 2.327437 3.293059 4.054656 43 H 3.968050 6.627511 3.891377 2.490086 3.436593 6 7 8 9 10 6 N 0.000000 7 N 2.259058 0.000000 8 N 2.184281 1.351394 0.000000 9 N 7.974419 6.879038 6.040327 0.000000 10 N 15.541797 14.286091 13.536721 7.584295 0.000000 11 C 1.357510 1.316787 2.076760 7.940126 15.440284 12 C 1.315764 2.205701 1.345666 6.810283 14.351688 13 C 3.584025 2.421747 1.437812 4.703511 12.133332 14 C 4.255163 3.338894 2.455308 3.765424 11.340038 15 C 4.238832 3.165463 2.849662 4.616954 12.004317 16 C 4.108193 3.689564 3.427784 5.548010 12.853064 17 C 4.707682 4.247416 4.376302 6.592667 13.642738 18 C 5.415633 4.435741 4.862239 6.832543 13.612981 19 C 5.459033 3.961832 4.427996 6.114277 12.849288 20 C 4.904379 3.285439 3.448838 5.019308 12.063577 21 C 5.695825 4.534769 3.753685 2.374247 9.904368 22 C 6.711128 5.799140 4.863012 1.335828 8.877641 23 C 8.500434 7.970001 6.862315 2.299885 7.750568 24 C 8.871257 7.989276 7.030801 1.340654 6.842227 25 C 10.288749 9.284822 8.388582 2.432668 5.374177 26 C 11.309810 10.463000 9.482716 3.708863 4.818763 27 C 12.620546 11.673682 10.743524 4.846349 3.499141 28 C 13.000286 11.836959 11.030983 5.046268 2.586864 29 C 12.128731 10.814382 10.111324 4.202630 3.503085 30 C 10.761161 9.499707 8.763778 2.821340 4.821474 31 C 14.401256 13.182317 12.410044 6.442507 1.158718 32 H 2.145581 2.092183 3.114969 8.855551 16.307117 33 H 2.144345 3.227579 2.127810 6.642721 14.104941 34 H 3.952384 4.091135 3.570741 5.754521 13.085390 35 H 6.226162 5.333013 5.869399 7.741117 14.257552 36 H 6.175032 4.658856 4.145576 2.549081 9.697424 37 H 9.241417 8.880267 7.717137 3.332180 7.687863 38 H 11.177332 10.536506 9.463399 4.063947 5.616822 39 H 13.433194 12.585792 11.605097 5.807128 3.477492 40 H 12.606009 11.144354 10.552076 4.838511 3.483958 41 H 10.139817 8.737318 8.109687 2.454474 5.639452 42 H 4.200672 2.486263 2.045090 4.782474 11.975738 43 H 4.004790 3.236583 2.078591 4.666572 11.941979 11 12 13 14 15 11 C 0.000000 12 C 2.084437 0.000000 13 C 3.453467 2.515639 0.000000 14 C 4.237724 3.203301 1.543477 0.000000 15 C 3.952156 3.586315 2.540896 1.563297 0.000000 16 C 4.043189 3.696032 3.549630 2.561537 1.394291 17 C 4.429579 4.636978 4.679309 3.828358 2.392036 18 C 4.796919 5.408645 5.066556 4.355362 2.792459 19 C 4.665252 5.283159 4.387390 3.831263 2.395129 20 C 4.234388 4.445842 3.129584 2.573406 1.390431 21 C 5.580304 4.613975 2.510585 1.468524 2.417333 22 C 6.775531 5.533682 3.598684 2.560042 3.594719 23 C 8.821789 7.250449 5.670169 4.725814 5.816284 24 C 8.984307 7.651591 5.716977 4.780739 5.730664 25 C 10.335761 9.075545 7.033605 6.144004 6.998175 26 C 11.465519 10.062607 8.149815 7.277710 8.207150 27 C 12.719175 11.380228 9.382346 8.532076 9.396710 28 C 12.955132 11.800453 9.640576 8.811602 9.543921 29 C 11.972259 10.977201 8.722393 7.906701 8.531824 30 C 10.635150 9.606955 7.384530 6.537287 7.205946 31 C 14.322460 13.207097 11.011211 10.203709 10.894791 32 H 1.077018 3.123504 4.436190 5.183913 4.688829 33 H 3.141129 1.076057 2.845640 3.322473 4.000132 34 H 4.243371 3.474787 3.778440 2.786214 2.171969 35 H 5.570902 6.356617 6.137605 5.433727 3.870479 36 H 5.826134 5.203383 2.912030 2.183831 2.662874 37 H 9.667260 7.985403 6.581302 5.669855 6.774183 38 H 11.459784 9.910493 8.188052 7.323571 8.346726 39 H 13.599623 12.175461 10.260493 9.418778 10.327988 40 H 12.341206 11.502249 9.172479 8.397351 8.899918 41 H 9.906448 9.041963 6.746760 5.922045 6.466735 42 H 3.735411 3.332568 1.083584 2.172291 2.846590 43 H 4.123334 2.791412 1.088527 2.146697 3.470712 16 17 18 19 20 16 C 0.000000 17 C 1.383217 0.000000 18 C 2.426819 1.395005 0.000000 19 C 2.766457 2.370251 1.372861 0.000000 20 C 2.396520 2.732307 2.382478 1.360228 0.000000 21 C 3.540176 4.676339 4.974466 4.246738 2.979643 22 C 4.472483 5.646717 6.064589 5.451383 4.267680 23 C 6.403286 7.595965 8.191587 7.743791 6.631640 24 C 6.511707 7.599854 7.964667 7.351897 6.274556 25 C 7.810358 8.809218 9.052506 8.381434 7.380343 26 C 8.930992 9.965756 10.301873 9.698637 8.690057 27 C 10.150496 11.122305 11.366750 10.721608 9.768467 28 C 10.383728 11.254344 11.328012 10.592792 9.719232 29 C 9.443203 10.249887 10.209457 9.405231 8.572134 30 C 8.122265 8.986601 9.015255 8.227526 7.326575 31 C 11.740569 12.563000 12.574750 11.821490 10.999748 32 H 4.681331 4.777192 4.971349 4.923627 4.757697 33 H 4.033242 5.127072 6.056973 5.986680 5.063039 34 H 1.079101 2.123215 3.389754 3.843800 3.391025 35 H 3.388375 2.139210 1.084526 2.167361 3.379733 36 H 3.944283 4.863322 4.851977 3.891947 2.678764 37 H 7.254621 8.451219 9.125322 8.749275 7.655091 38 H 8.975682 10.078645 10.552842 10.035168 8.985259 39 H 11.031275 12.026983 12.331313 11.727445 10.763830 40 H 9.856132 10.565026 10.384189 9.518835 8.775194 41 H 7.454307 8.250874 8.166809 7.307623 6.443738 42 H 4.061335 5.011804 5.103530 4.177753 2.932276 43 H 4.392451 5.618052 6.104441 5.448474 4.159938 21 22 23 24 25 21 C 0.000000 22 C 1.382826 0.000000 23 C 3.793036 2.425034 0.000000 24 C 3.527406 2.222022 1.393115 0.000000 25 C 4.798575 3.597958 2.544307 1.468283 0.000000 26 C 6.015041 4.722030 3.012384 2.501616 1.397126 27 C 7.207961 5.974590 4.393093 3.767488 2.414540 28 C 7.398565 6.315926 5.202677 4.255386 2.787317 29 C 6.453389 5.531618 4.953049 3.747518 2.414461 30 C 5.091460 4.150599 3.779915 2.472142 1.397675 31 C 8.775957 7.728012 6.605692 5.683514 4.215462 32 H 6.484191 7.728417 9.833361 9.944572 11.271559 33 H 4.653198 5.332319 6.744768 7.321317 8.770742 34 H 3.867008 4.577252 6.213302 6.551025 7.915362 35 H 5.998911 7.045086 9.116415 8.856011 9.880032 36 H 1.080505 2.085884 4.455175 3.865676 4.915635 37 H 4.835817 3.483720 1.076972 2.223988 2.929047 38 H 6.196758 4.835499 2.706502 2.735155 2.157721 39 H 8.141761 6.862364 5.047390 4.641311 3.394985 40 H 6.931035 6.170200 5.894852 4.613006 3.395210 41 H 4.456869 3.756223 4.048088 2.657633 2.139977 42 H 2.695353 3.896861 6.108445 5.917586 7.108335 43 H 2.832605 3.576378 5.317495 5.502843 6.823001 26 27 28 29 30 26 C 0.000000 27 C 1.382035 0.000000 28 C 2.404001 1.397495 0.000000 29 C 2.783004 2.421319 1.397700 0.000000 30 C 2.410499 2.783389 2.404165 1.381727 0.000000 31 C 3.708796 2.445703 1.428146 2.448107 3.710288 32 H 12.435379 13.669019 13.850524 12.821038 11.501506 33 H 9.645799 10.994504 11.532415 10.818028 9.445478 34 H 8.921891 10.197385 10.571086 9.743363 8.401926 35 H 11.125244 12.142557 12.049070 10.913950 9.776226 36 H 6.239670 7.306164 7.292232 6.200660 4.906403 37 H 2.878592 4.208541 5.252177 5.286934 4.299235 38 H 1.080668 2.125146 3.377189 3.863582 3.396197 39 H 2.141969 1.080049 2.149792 3.398608 3.863415 40 H 3.863159 3.398522 2.149807 1.080178 2.141855 41 H 3.384334 3.863093 3.387746 2.141900 1.079801 42 H 8.305809 9.452742 9.564157 8.548790 7.265898 43 H 7.825853 9.078099 9.441939 8.634236 7.309186 31 32 33 34 35 31 C 0.000000 32 H 15.201166 0.000000 33 H 12.951883 4.152184 0.000000 34 H 11.955250 4.964251 3.560726 0.000000 35 H 13.251097 5.579640 7.024144 4.254083 0.000000 36 H 8.606783 6.629522 5.416629 4.505782 5.822570 37 H 6.582868 10.696237 7.375469 6.956324 10.033573 38 H 4.568867 12.464621 9.388432 8.837379 11.406382 39 H 2.663615 14.570580 11.724454 11.010640 13.108404 40 H 2.667043 13.135322 11.430813 10.256626 11.029493 41 H 4.586999 10.725047 8.990060 7.847385 8.914847 42 H 10.885326 4.574227 3.829846 4.517606 6.137535 43 H 10.816963 5.148439 2.784121 4.424753 7.181986 36 37 38 39 40 36 H 0.000000 37 H 5.529373 0.000000 38 H 6.592581 2.209895 0.000000 39 H 8.304798 4.652899 2.449318 0.000000 40 H 6.521690 6.307821 4.943704 4.288407 0.000000 41 H 4.095537 4.776704 4.284276 4.943136 2.476075 42 H 2.678932 7.081437 8.471508 10.381573 8.886892 43 H 3.385866 6.143139 7.773439 9.895061 9.165696 41 42 43 41 H 0.000000 42 H 6.528448 0.000000 43 H 6.793445 1.780319 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3366378 0.0584630 0.0557306 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.4822159963 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.4469700158 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-47478.chk" B after Tr= -0.000040 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= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 291. Iteration 1 A*A^-1 deviation from orthogonality is 1.93D-15 for 3280 1782. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2688. Iteration 1 A^-1*A deviation from orthogonality is 1.95D-15 for 2867 2042. Error on total polarization charges = 0.00602 SCF Done: E(RPW6B95D3) = -1756.79213802 A.U. after 5 cycles NFock= 5 Conv=0.77D-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 -0.000000591 -0.000000078 -0.000000155 2 9 -0.000000993 0.000001112 0.000000369 3 9 0.000000487 -0.000000147 0.000000031 4 8 -0.000000851 -0.000000098 -0.000000164 5 1 -0.000000908 0.000000216 -0.000000042 6 7 -0.000001420 -0.000000477 -0.000000574 7 7 -0.000000540 -0.000000566 -0.000000406 8 7 -0.000000727 -0.000000572 -0.000000470 9 7 0.000000372 -0.000000047 0.000000041 10 7 0.000002026 0.000000130 0.000000497 11 6 -0.000000848 -0.000000456 -0.000000453 12 6 -0.000001102 -0.000000525 -0.000000507 13 6 -0.000000411 -0.000000605 -0.000000385 14 6 -0.000000392 -0.000000071 -0.000000185 15 6 -0.000000294 0.000000149 0.000000096 16 6 -0.000000656 0.000000554 0.000000133 17 6 -0.000000630 0.000000850 0.000000300 18 6 -0.000000198 0.000000794 0.000000411 19 6 0.000000146 0.000000597 0.000000255 20 6 0.000000097 0.000000131 0.000000147 21 6 -0.000000006 -0.000000154 -0.000000110 22 6 -0.000000068 -0.000000088 -0.000000004 23 6 -0.000000220 -0.000000027 -0.000000130 24 6 0.000000215 -0.000000047 0.000000060 25 6 0.000000609 -0.000000004 0.000000124 26 6 0.000000530 -0.000000018 0.000000060 27 6 0.000000865 0.000000011 0.000000202 28 6 0.000001345 0.000000063 0.000000322 29 6 0.000001456 0.000000107 0.000000353 30 6 0.000001099 0.000000021 0.000000231 31 6 0.000001713 0.000000114 0.000000464 32 1 -0.000000916 -0.000000449 -0.000000441 33 1 -0.000001388 -0.000000541 -0.000000586 34 1 -0.000001046 0.000000530 0.000000054 35 1 -0.000000131 0.000001096 0.000000559 36 1 0.000000358 -0.000000135 0.000000009 37 1 -0.000000414 -0.000000015 -0.000000116 38 1 0.000000151 -0.000000039 0.000000011 39 1 0.000000798 0.000000010 0.000000185 40 1 0.000001814 0.000000119 0.000000449 41 1 0.000001167 0.000000058 0.000000274 42 1 -0.000000021 -0.000000679 -0.000000374 43 1 -0.000000475 -0.000000822 -0.000000535 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002026 RMS 0.000000593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000101 RMS 0.000000024 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= -2.36D-11 DEPred=-6.40D-12 R= 3.69D+00 Trust test= 3.69D+00 RLast= 9.59D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00118 0.00374 0.00562 0.00670 0.01092 Eigenvalues --- 0.01192 0.01448 0.01524 0.01620 0.01842 Eigenvalues --- 0.01854 0.01887 0.01987 0.02093 0.02122 Eigenvalues --- 0.02124 0.02156 0.02182 0.02189 0.02216 Eigenvalues --- 0.02229 0.02235 0.02254 0.02260 0.02309 Eigenvalues --- 0.02316 0.02379 0.02430 0.02508 0.02523 Eigenvalues --- 0.02589 0.03442 0.04340 0.05220 0.05444 Eigenvalues --- 0.05612 0.06220 0.06337 0.07063 0.07480 Eigenvalues --- 0.08066 0.08121 0.09301 0.12795 0.13340 Eigenvalues --- 0.15384 0.15740 0.15838 0.15917 0.15987 Eigenvalues --- 0.16002 0.16007 0.16011 0.16043 0.16127 Eigenvalues --- 0.16250 0.16658 0.19948 0.21680 0.22053 Eigenvalues --- 0.22840 0.23067 0.23343 0.23425 0.23656 Eigenvalues --- 0.23944 0.24360 0.24790 0.24909 0.24939 Eigenvalues --- 0.25208 0.25849 0.25875 0.26305 0.26692 Eigenvalues --- 0.27597 0.31336 0.33003 0.34352 0.34673 Eigenvalues --- 0.34937 0.35396 0.35500 0.35800 0.35862 Eigenvalues --- 0.35884 0.35951 0.35999 0.36098 0.36286 Eigenvalues --- 0.36454 0.36566 0.37041 0.38380 0.39857 Eigenvalues --- 0.40607 0.41202 0.41747 0.42306 0.43012 Eigenvalues --- 0.43751 0.44637 0.45067 0.46122 0.46270 Eigenvalues --- 0.46810 0.47257 0.47452 0.47828 0.49460 Eigenvalues --- 0.49959 0.51695 0.52344 0.52817 0.53536 Eigenvalues --- 0.53623 0.54434 0.54755 0.56347 0.57064 Eigenvalues --- 0.60987 0.67491 1.28703 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 156 155 154 153 152 151 150 149 148 147 RFO step: Lambda=-6.83947101D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.17850229D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002181 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34424 -0.00000 0.00000 -0.00000 -0.00000 3.34424 R2 3.19374 -0.00000 0.00000 -0.00000 -0.00000 3.19374 R3 2.53761 0.00000 0.00000 0.00000 0.00000 2.53761 R4 2.57882 0.00000 0.00000 0.00000 0.00000 2.57882 R5 1.82276 0.00000 0.00000 -0.00000 -0.00000 1.82276 R6 2.66387 0.00000 0.00000 0.00000 0.00000 2.66387 R7 2.56532 0.00000 0.00000 0.00000 0.00000 2.56532 R8 2.48643 0.00000 0.00000 0.00000 0.00000 2.48643 R9 2.55376 0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48837 -0.00000 0.00000 -0.00000 -0.00000 2.48837 R11 2.54294 -0.00000 0.00000 -0.00000 -0.00000 2.54294 R12 2.71707 0.00000 0.00000 0.00000 0.00000 2.71707 R13 2.52435 -0.00000 0.00000 -0.00000 -0.00000 2.52435 R14 2.53347 -0.00000 0.00000 0.00000 0.00000 2.53347 R15 2.18966 -0.00000 0.00000 -0.00000 -0.00000 2.18966 R16 2.03527 0.00000 0.00000 0.00000 0.00000 2.03527 R17 2.03345 -0.00000 0.00000 0.00000 0.00000 2.03345 R18 2.91675 0.00000 0.00000 -0.00000 -0.00000 2.91675 R19 2.04768 0.00000 0.00000 0.00000 0.00000 2.04768 R20 2.05702 0.00000 0.00000 0.00000 0.00000 2.05702 R21 2.95420 -0.00000 0.00000 -0.00000 -0.00000 2.95420 R22 2.77511 -0.00000 0.00000 -0.00000 -0.00000 2.77511 R23 2.63483 -0.00000 0.00000 -0.00000 -0.00000 2.63483 R24 2.62753 -0.00000 0.00000 0.00000 0.00000 2.62753 R25 2.61390 0.00000 0.00000 -0.00000 -0.00000 2.61390 R26 2.03921 0.00000 0.00000 0.00000 0.00000 2.03921 R27 2.63618 -0.00000 0.00000 0.00000 0.00000 2.63618 R28 2.59433 0.00000 0.00000 0.00000 0.00000 2.59433 R29 2.04946 -0.00000 0.00000 0.00000 0.00000 2.04946 R30 2.57046 0.00000 0.00000 0.00000 0.00000 2.57046 R31 2.61316 -0.00000 0.00000 0.00000 0.00000 2.61316 R32 2.04186 0.00000 0.00000 0.00000 0.00000 2.04186 R33 2.63261 -0.00000 0.00000 0.00000 0.00000 2.63261 R34 2.03518 -0.00000 0.00000 -0.00000 -0.00000 2.03518 R35 2.77465 -0.00000 0.00000 0.00000 0.00000 2.77465 R36 2.64018 -0.00000 0.00000 -0.00000 -0.00000 2.64018 R37 2.64122 -0.00000 0.00000 0.00000 0.00000 2.64122 R38 2.61167 0.00000 0.00000 0.00000 0.00000 2.61167 R39 2.04217 -0.00000 0.00000 -0.00000 -0.00000 2.04217 R40 2.64088 0.00000 0.00000 0.00000 0.00000 2.64088 R41 2.04100 0.00000 0.00000 0.00000 0.00000 2.04100 R42 2.64127 0.00000 0.00000 0.00000 0.00000 2.64127 R43 2.69881 0.00000 0.00000 0.00000 0.00000 2.69881 R44 2.61109 0.00000 0.00000 0.00000 0.00000 2.61109 R45 2.04124 0.00000 0.00000 0.00000 0.00000 2.04124 R46 2.04053 0.00000 0.00000 -0.00000 -0.00000 2.04053 A1 1.55286 -0.00000 0.00000 -0.00000 -0.00000 1.55286 A2 1.89948 0.00000 0.00000 0.00000 0.00000 1.89948 A3 1.78828 -0.00000 0.00000 -0.00000 -0.00000 1.78828 A4 1.78391 0.00000 0.00000 0.00000 0.00000 1.78391 A5 1.91521 -0.00000 0.00000 -0.00000 -0.00000 1.91521 A6 2.10281 -0.00000 0.00000 -0.00000 -0.00000 2.10281 A7 2.25650 0.00000 0.00000 0.00000 0.00000 2.25650 A8 1.95894 -0.00000 0.00000 0.00000 0.00000 1.95894 A9 2.01197 -0.00000 0.00000 -0.00000 -0.00000 2.01197 A10 2.15007 0.00000 0.00000 -0.00000 -0.00000 2.15007 A11 2.12112 0.00000 0.00000 0.00000 0.00000 2.12112 A12 1.92524 0.00000 0.00000 0.00000 0.00000 1.92524 A13 2.21875 -0.00000 0.00000 0.00000 0.00000 2.21875 A14 2.13919 -0.00000 0.00000 -0.00000 -0.00000 2.13919 A15 1.93450 0.00000 0.00000 0.00000 0.00000 1.93450 A16 1.87756 -0.00000 0.00000 -0.00000 -0.00000 1.87756 A17 1.91910 -0.00000 0.00000 0.00000 0.00000 1.91910 A18 1.92570 -0.00000 0.00000 -0.00000 -0.00000 1.92570 A19 1.88581 -0.00000 0.00000 0.00000 0.00000 1.88581 A20 1.92151 0.00000 0.00000 -0.00000 -0.00000 1.92151 A21 1.83263 0.00000 0.00000 0.00000 0.00000 1.83263 A22 1.94308 0.00000 0.00000 0.00000 0.00000 1.94308 A23 1.95931 -0.00000 0.00000 -0.00000 -0.00000 1.95931 A24 1.91532 -0.00000 0.00000 0.00000 0.00000 1.91532 A25 1.97051 0.00000 0.00000 0.00000 0.00000 1.97051 A26 1.84494 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 2.01020 A46 1.96628 0.00000 0.00000 0.00000 0.00000 1.96628 A47 2.19193 -0.00000 0.00000 -0.00000 -0.00000 2.19193 A48 2.12377 0.00000 0.00000 0.00000 0.00000 2.12377 A49 1.94758 0.00000 0.00000 0.00000 0.00000 1.94758 A50 2.10236 -0.00000 0.00000 -0.00000 -0.00000 2.10236 A51 2.23321 -0.00000 0.00000 0.00000 0.00000 2.23321 A52 1.99908 -0.00000 0.00000 -0.00000 -0.00000 1.99908 A53 2.09328 -0.00000 0.00000 -0.00000 -0.00000 2.09328 A54 2.19076 0.00000 0.00000 0.00000 0.00000 2.19076 A55 2.12246 -0.00000 0.00000 0.00000 0.00000 2.12246 A56 2.08037 -0.00000 0.00000 -0.00000 -0.00000 2.08037 A57 2.08036 0.00000 0.00000 -0.00000 -0.00000 2.08036 A58 2.10554 0.00000 0.00000 0.00000 0.00000 2.10554 A59 2.10442 0.00000 0.00000 0.00000 0.00000 2.10442 A60 2.07321 -0.00000 0.00000 -0.00000 -0.00000 2.07321 A61 2.08986 0.00000 0.00000 0.00000 0.00000 2.08986 A62 2.10170 -0.00000 0.00000 -0.00000 -0.00000 2.10170 A63 2.09162 -0.00000 0.00000 0.00000 0.00000 2.09162 A64 2.09527 -0.00000 0.00000 -0.00000 -0.00000 2.09527 A65 2.09238 0.00000 0.00000 0.00000 0.00000 2.09238 A66 2.09554 0.00000 0.00000 0.00000 0.00000 2.09554 A67 2.09022 -0.00000 0.00000 -0.00000 -0.00000 2.09022 A68 2.09117 0.00000 0.00000 0.00000 0.00000 2.09117 A69 2.10179 0.00000 0.00000 -0.00000 -0.00000 2.10179 A70 2.10512 0.00000 0.00000 0.00000 0.00000 2.10512 A71 2.07568 0.00000 0.00000 -0.00000 -0.00000 2.07568 A72 2.10239 -0.00000 0.00000 -0.00000 -0.00000 2.10239 A73 3.14039 0.00000 0.00000 0.00000 0.00000 3.14039 A74 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D1 -0.00331 0.00000 0.00000 0.00000 0.00000 -0.00331 D2 3.08612 0.00000 0.00000 0.00000 0.00000 3.08612 D3 -0.00231 -0.00000 0.00000 0.00000 0.00000 -0.00231 D4 3.13036 0.00000 0.00000 0.00000 0.00000 3.13036 D5 -2.86311 -0.00000 0.00000 -0.00000 -0.00000 -2.86312 D6 -0.79163 -0.00000 0.00000 -0.00000 -0.00000 -0.79163 D7 1.27286 -0.00000 0.00000 -0.00000 -0.00000 1.27285 D8 0.00409 -0.00000 0.00000 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0.00822 D27 -3.08352 -0.00000 0.00000 -0.00000 -0.00000 -3.08352 D28 -0.01022 0.00000 0.00000 0.00000 0.00000 -0.01022 D29 -3.14069 0.00000 0.00000 -0.00000 -0.00000 -3.14069 D30 1.21083 0.00000 0.00000 0.00000 0.00000 1.21083 D31 -0.87924 -0.00000 0.00000 0.00000 0.00000 -0.87924 D32 -2.93236 -0.00000 0.00000 0.00000 0.00000 -2.93236 D33 -2.99446 0.00000 0.00000 0.00000 0.00000 -2.99446 D34 1.19865 -0.00000 0.00000 0.00000 0.00000 1.19865 D35 -0.85447 -0.00000 0.00000 0.00000 0.00000 -0.85447 D36 -0.89297 0.00000 0.00000 0.00000 0.00000 -0.89297 D37 -2.98304 -0.00000 0.00000 0.00000 0.00000 -2.98304 D38 1.24702 -0.00000 0.00000 0.00000 0.00000 1.24702 D39 -0.07081 -0.00000 0.00000 0.00000 0.00000 -0.07081 D40 -3.11477 -0.00000 0.00000 0.00000 0.00000 -3.11477 D41 1.95042 0.00000 0.00000 0.00000 0.00000 1.95042 D42 -1.09354 0.00000 0.00000 0.00000 0.00000 -1.09354 D43 -2.20289 0.00000 0.00000 0.00000 0.00000 -2.20289 D44 1.03634 0.00000 0.00000 0.00000 0.00000 1.03634 D45 0.08882 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0.00000 0.00000 0.00000 -3.10264 D64 0.10828 0.00000 0.00000 0.00000 0.00000 0.10828 D65 0.10687 0.00000 0.00000 0.00000 0.00000 0.10687 D66 -2.96539 -0.00000 0.00000 0.00000 0.00000 -2.96539 D67 -0.04617 -0.00000 0.00000 -0.00000 -0.00000 -0.04617 D68 3.02264 -0.00000 0.00000 -0.00000 -0.00000 3.02264 D69 3.03001 -0.00000 0.00000 -0.00000 -0.00000 3.03001 D70 -0.05150 0.00000 0.00000 0.00000 0.00000 -0.05150 D71 0.09394 -0.00000 0.00000 -0.00000 -0.00000 0.09394 D72 -3.10423 -0.00000 0.00000 -0.00000 -0.00000 -3.10423 D73 -3.07043 -0.00000 0.00000 -0.00000 -0.00000 -3.07043 D74 0.01459 -0.00000 0.00000 -0.00000 -0.00000 0.01459 D75 0.00763 0.00000 0.00000 -0.00000 -0.00000 0.00762 D76 3.13737 0.00000 0.00000 0.00000 0.00000 3.13738 D77 -3.12421 -0.00000 0.00000 -0.00000 -0.00000 -3.12421 D78 0.00554 -0.00000 0.00000 -0.00000 -0.00000 0.00554 D79 -3.06104 -0.00000 0.00000 -0.00004 -0.00004 -3.06108 D80 0.08040 -0.00000 0.00000 -0.00003 -0.00003 0.08036 D81 0.09298 -0.00000 0.00000 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0.00142 D100 -3.14100 0.00000 0.00000 -0.00000 -0.00000 -3.14100 D101 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D102 -0.00054 0.00000 0.00000 0.00000 0.00000 -0.00054 D103 0.00073 -0.00000 0.00000 -0.00000 -0.00000 0.00073 D104 3.14114 0.00000 0.00000 -0.00000 -0.00000 3.14114 D105 -3.14003 -0.00000 0.00000 -0.00000 -0.00000 -3.14003 D106 0.00038 0.00000 0.00000 -0.00000 -0.00000 0.00038 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=-3.855150D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230425 5.330084 7.763597 2 9 0 -0.203582 7.355426 1.467818 3 9 0 3.054931 10.102380 4.835539 4 8 0 2.795746 5.892482 5.092402 5 1 0 1.848587 5.713660 5.056492 6 7 0 4.825377 6.250014 1.486282 7 7 0 4.794778 8.246448 2.543002 8 7 0 4.713263 7.233244 3.433530 9 7 0 1.924307 7.702738 8.770838 10 7 0 -0.168175 9.200036 15.905341 11 6 0 4.864256 7.603941 1.395707 12 6 0 4.719672 6.055155 2.783237 13 6 0 4.478086 7.503271 4.826039 14 6 0 2.992693 7.285281 5.184378 15 6 0 2.086294 8.055938 4.170265 16 6 0 1.291247 7.347091 3.270551 17 6 0 0.557312 8.048030 2.330703 18 6 0 0.529597 9.442640 2.312421 19 6 0 1.357713 10.111253 3.179559 20 6 0 2.140998 9.441472 4.067297 21 6 0 2.641612 7.810412 6.510102 22 6 0 2.259318 7.094469 7.629693 23 6 0 1.765551 5.490817 9.380488 24 6 0 1.654980 6.829082 9.751420 25 6 0 1.266452 7.316553 11.080808 26 6 0 1.070449 6.442316 12.152840 27 6 0 0.701226 6.922705 13.394984 28 6 0 0.523252 8.296112 13.582259 29 6 0 0.719724 9.179048 12.516713 30 6 0 1.088518 8.688659 11.278698 31 6 0 0.141665 8.795878 14.864533 32 1 0 4.952239 8.129956 0.460008 33 1 0 4.647787 5.110997 3.294408 34 1 0 1.281012 6.268620 3.235138 35 1 0 -0.185326 9.941258 1.667082 36 1 0 2.660963 8.883477 6.635186 37 1 0 1.585633 4.618594 9.986066 38 1 0 1.211389 5.378264 12.027256 39 1 0 0.551787 6.243774 14.221560 40 1 0 0.581649 10.239934 12.665844 41 1 0 1.242871 9.360577 10.447632 42 1 0 4.763423 8.531823 5.012634 43 1 0 5.075301 6.832098 5.440655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.047214 0.000000 3 F 5.659342 5.431870 0.000000 4 O 2.787681 4.926843 4.225683 0.000000 5 H 2.760680 4.448074 4.556858 0.964561 0.000000 6 N 6.854541 5.149048 5.403029 4.153472 4.679247 7 N 6.506589 5.189753 3.424511 4.004588 4.627384 8 N 5.341909 5.296632 3.598282 2.868165 3.626225 9 N 2.595714 7.614633 4.745858 4.191340 4.214088 10 N 9.328334 14.554927 11.564738 11.689500 11.572367 11 C 7.256550 5.074440 4.620422 4.568739 5.105758 12 C 5.614808 5.259225 4.833563 3.010016 3.677966 13 C 4.289985 5.763464 2.963246 2.344325 3.189057 14 C 3.325090 4.902439 2.839298 1.409658 1.948159 15 C 4.512549 3.610743 2.359825 2.456462 2.515585 16 C 5.013765 2.341886 3.626484 2.774625 2.483608 17 C 6.301022 1.342844 4.090558 4.157398 3.814000 18 C 7.037134 2.367988 3.630247 5.046519 4.814036 19 C 6.680914 3.600317 2.371265 4.850251 4.806522 20 C 5.529389 4.075037 1.364651 3.751648 3.867892 21 C 2.809333 5.807475 2.868469 2.389997 2.671748 22 C 1.769695 6.640984 4.181845 2.858386 2.949016 23 C 1.690052 8.364484 6.601937 4.428354 4.330531 24 C 2.555302 8.505842 6.069615 4.887230 4.829493 25 C 3.984870 9.724818 7.068443 6.342534 6.261033 26 C 4.674190 10.799380 8.418856 7.288948 7.175974 27 C 6.048752 11.969261 9.429441 8.624456 8.503451 28 C 6.750450 12.172627 9.283163 9.111495 9.006346 29 C 6.299909 11.236377 8.081224 8.380441 8.302900 30 C 4.993988 9.985009 6.883291 7.000250 6.938601 31 C 8.173000 13.478356 10.524961 10.534154 10.421676 32 H 8.281907 5.310186 5.160960 5.578156 6.049695 33 H 5.085794 5.648865 5.461335 2.696953 3.362093 34 H 4.721142 2.551192 4.517277 2.425970 1.986819 35 H 8.016625 2.593563 4.534792 6.083765 5.787701 36 H 3.753036 6.102642 2.208996 3.368145 3.633176 37 H 2.421020 9.124258 7.665421 5.199530 5.056581 38 H 4.384009 10.835729 8.799813 7.132097 7.007857 39 H 6.734830 12.824362 10.452366 9.407459 9.271525 40 H 7.131417 11.590201 8.212778 9.008862 8.943966 41 H 4.942083 9.313963 5.943856 6.566399 6.536917 42 H 4.922907 6.214561 2.327436 3.293059 4.054656 43 H 3.968051 6.627511 3.891376 2.490086 3.436593 6 7 8 9 10 6 N 0.000000 7 N 2.259058 0.000000 8 N 2.184281 1.351394 0.000000 9 N 7.974419 6.879038 6.040328 0.000000 10 N 15.541797 14.286089 13.536720 7.584294 0.000000 11 C 1.357510 1.316787 2.076760 7.940127 15.440284 12 C 1.315764 2.205701 1.345665 6.810284 14.351688 13 C 3.584025 2.421747 1.437812 4.703511 12.133330 14 C 4.255164 3.338895 2.455308 3.765424 11.340037 15 C 4.238833 3.165465 2.849662 4.616954 12.004316 16 C 4.108195 3.689566 3.427785 5.548009 12.853064 17 C 4.707684 4.247418 4.376303 6.592666 13.642737 18 C 5.415634 4.435743 4.862240 6.832541 13.612980 19 C 5.459033 3.961832 4.427996 6.114276 12.849287 20 C 4.904379 3.285438 3.448837 5.019308 12.063576 21 C 5.695826 4.534769 3.753685 2.374247 9.904367 22 C 6.711129 5.799141 4.863012 1.335828 8.877640 23 C 8.500435 7.970001 6.862315 2.299885 7.750569 24 C 8.871259 7.989276 7.030802 1.340654 6.842227 25 C 10.288750 9.284822 8.388582 2.432668 5.374177 26 C 11.309815 10.463006 9.482723 3.708865 4.818763 27 C 12.620551 11.673687 10.743530 4.846349 3.499142 28 C 13.000286 11.836959 11.030983 5.046268 2.586864 29 C 12.128727 10.814375 10.111317 4.202629 3.503085 30 C 10.761158 9.499700 8.763771 2.821338 4.821474 31 C 14.401256 13.182316 12.410043 6.442506 1.158718 32 H 2.145581 2.092183 3.114969 8.855551 16.307116 33 H 2.144345 3.227579 2.127810 6.642722 14.104942 34 H 3.952387 4.091138 3.570743 5.754520 13.085389 35 H 6.226164 5.333015 5.869399 7.741115 14.257550 36 H 6.175032 4.658856 4.145577 2.549082 9.697423 37 H 9.241417 8.880266 7.717136 3.332180 7.687866 38 H 11.177342 10.536518 9.463414 4.063950 5.616822 39 H 13.433201 12.585801 11.605108 5.807130 3.477492 40 H 12.606002 11.144343 10.552064 4.838509 3.483958 41 H 10.139810 8.737305 8.109673 2.454470 5.639452 42 H 4.200672 2.486263 2.045090 4.782474 11.975736 43 H 4.004790 3.236583 2.078591 4.666573 11.941978 11 12 13 14 15 11 C 0.000000 12 C 2.084437 0.000000 13 C 3.453467 2.515640 0.000000 14 C 4.237725 3.203302 1.543477 0.000000 15 C 3.952157 3.586316 2.540896 1.563297 0.000000 16 C 4.043192 3.696034 3.549630 2.561537 1.394291 17 C 4.429583 4.636979 4.679309 3.828358 2.392036 18 C 4.796921 5.408645 5.066556 4.355362 2.792459 19 C 4.665253 5.283159 4.387390 3.831263 2.395130 20 C 4.234389 4.445842 3.129584 2.573405 1.390431 21 C 5.580305 4.613976 2.510586 1.468524 2.417333 22 C 6.775532 5.533683 3.598684 2.560042 3.594718 23 C 8.821790 7.250450 5.670170 4.725814 5.816283 24 C 8.984308 7.651593 5.716978 4.780739 5.730663 25 C 10.335761 9.075546 7.033605 6.144003 6.998174 26 C 11.465524 10.062613 8.149824 7.277711 8.207145 27 C 12.719180 11.380234 9.382353 8.532077 9.396705 28 C 12.955132 11.800453 9.640576 8.811602 9.543920 29 C 11.972254 10.977197 8.722384 7.906699 8.531828 30 C 10.635146 9.606950 7.384520 6.537285 7.205950 31 C 14.322460 13.207098 11.011210 10.203709 10.894791 32 H 1.077018 3.123504 4.436190 5.183915 4.688831 33 H 3.141129 1.076057 2.845640 3.322474 4.000132 34 H 4.243375 3.474790 3.778441 2.786214 2.171969 35 H 5.570904 6.356618 6.137605 5.433727 3.870479 36 H 5.826135 5.203383 2.912030 2.183832 2.662874 37 H 9.667260 7.985403 6.581301 5.669854 6.774182 38 H 11.459795 9.910505 8.188070 7.323574 8.346718 39 H 13.599630 12.175470 10.260506 9.418780 10.327980 40 H 12.341198 11.502240 9.172464 8.397348 8.899925 41 H 9.906439 9.041953 6.746741 5.922042 6.466744 42 H 3.735410 3.332568 1.083584 2.172291 2.846590 43 H 4.123334 2.791413 1.088527 2.146697 3.470712 16 17 18 19 20 16 C 0.000000 17 C 1.383217 0.000000 18 C 2.426819 1.395005 0.000000 19 C 2.766458 2.370251 1.372862 0.000000 20 C 2.396520 2.732306 2.382478 1.360228 0.000000 21 C 3.540175 4.676339 4.974465 4.246738 2.979642 22 C 4.472482 5.646715 6.064587 5.451382 4.267679 23 C 6.403284 7.595962 8.191584 7.743789 6.631639 24 C 6.511705 7.599852 7.964664 7.351896 6.274556 25 C 7.810356 8.809216 9.052503 8.381433 7.380342 26 C 8.930982 9.965742 10.301860 9.698628 8.690053 27 C 10.150486 11.122292 11.366738 10.721600 9.768463 28 C 10.383726 11.254342 11.328010 10.592791 9.719231 29 C 9.443210 10.249897 10.209466 9.405237 8.572137 30 C 8.122274 8.986613 9.015265 8.227533 7.326579 31 C 11.740568 12.562999 12.574749 11.821489 10.999747 32 H 4.681335 4.777196 4.971352 4.923628 4.757697 33 H 4.033243 5.127073 6.056973 5.986680 5.063039 34 H 1.079101 2.123215 3.389754 3.843801 3.391025 35 H 3.388375 2.139210 1.084526 2.167361 3.379733 36 H 3.944283 4.863321 4.851977 3.891946 2.678764 37 H 7.254619 8.451216 9.125319 8.749273 7.655090 38 H 8.975663 10.078621 10.552820 10.035155 8.985253 39 H 11.031260 12.026963 12.331294 11.727433 10.763824 40 H 9.856145 10.565045 10.384207 9.518846 8.775200 41 H 7.454325 8.250897 8.166832 7.307639 6.443745 42 H 4.061336 5.011804 5.103530 4.177753 2.932275 43 H 4.392452 5.618053 6.104441 5.448474 4.159938 21 22 23 24 25 21 C 0.000000 22 C 1.382826 0.000000 23 C 3.793035 2.425034 0.000000 24 C 3.527406 2.222022 1.393115 0.000000 25 C 4.798575 3.597958 2.544308 1.468283 0.000000 26 C 6.015043 4.722031 3.012384 2.501616 1.397126 27 C 7.207963 5.974591 4.393093 3.767489 2.414540 28 C 7.398565 6.315926 5.202679 4.255386 2.787317 29 C 6.453387 5.531617 4.953051 3.747518 2.414461 30 C 5.091457 4.150597 3.779917 2.472142 1.397675 31 C 8.775956 7.728012 6.605694 5.683515 4.215462 32 H 6.484192 7.728418 9.833361 9.944573 11.271559 33 H 4.653199 5.332320 6.744769 7.321319 8.770743 34 H 3.867007 4.577250 6.213299 6.551023 7.915360 35 H 5.998910 7.045085 9.116412 8.856008 9.880029 36 H 1.080505 2.085884 4.455175 3.865677 4.915635 37 H 4.835816 3.483720 1.076972 2.223989 2.929048 38 H 6.196763 4.835502 2.706500 2.735155 2.157721 39 H 8.141763 6.862365 5.047390 4.641311 3.394985 40 H 6.931031 6.170198 5.894854 4.613006 3.395210 41 H 4.456864 3.756221 4.048090 2.657633 2.139977 42 H 2.695353 3.896861 6.108445 5.917587 7.108335 43 H 2.832606 3.576379 5.317496 5.502844 6.823002 26 27 28 29 30 26 C 0.000000 27 C 1.382035 0.000000 28 C 2.404001 1.397495 0.000000 29 C 2.783004 2.421319 1.397700 0.000000 30 C 2.410499 2.783389 2.404165 1.381727 0.000000 31 C 3.708796 2.445703 1.428147 2.448107 3.710288 32 H 12.435383 13.669022 13.850524 12.821034 11.501502 33 H 9.645806 10.994511 11.532416 10.818023 9.445473 34 H 8.921879 10.197374 10.571085 9.743371 8.401935 35 H 11.125227 12.142541 12.049067 10.913962 9.776239 36 H 6.239672 7.306166 7.292231 6.200656 4.906399 37 H 2.878592 4.208542 5.252180 5.286938 4.299239 38 H 1.080668 2.125146 3.377189 3.863581 3.396197 39 H 2.141969 1.080049 2.149792 3.398608 3.863415 40 H 3.863159 3.398522 2.149807 1.080178 2.141855 41 H 3.384334 3.863093 3.387746 2.141899 1.079801 42 H 8.305820 9.452751 9.564156 8.548778 7.265885 43 H 7.825867 9.078110 9.441938 8.634224 7.309173 31 32 33 34 35 31 C 0.000000 32 H 15.201165 0.000000 33 H 12.951883 4.152184 0.000000 34 H 11.955249 4.964256 3.560728 0.000000 35 H 13.251096 5.579643 7.024144 4.254083 0.000000 36 H 8.606782 6.629522 5.416629 4.505782 5.822569 37 H 6.582871 10.696237 7.375469 6.956321 10.033571 38 H 4.568866 12.464630 9.388445 8.837359 11.406355 39 H 2.663615 14.570586 11.724464 11.010624 13.108380 40 H 2.667043 13.135315 11.430805 10.256640 11.029516 41 H 4.586999 10.725040 8.990050 7.847402 8.914874 42 H 10.885325 4.574227 3.829846 4.517607 6.137535 43 H 10.816962 5.148439 2.784122 4.424754 7.181986 36 37 38 39 40 36 H 0.000000 37 H 5.529373 0.000000 38 H 6.592587 2.209890 0.000000 39 H 8.304801 4.652898 2.449317 0.000000 40 H 6.521684 6.307825 4.943704 4.288407 0.000000 41 H 4.095529 4.776708 4.284276 4.943136 2.476075 42 H 2.678932 7.081436 8.471529 10.381588 8.886873 43 H 3.385866 6.143138 7.773465 9.895079 9.165676 41 42 43 41 H 0.000000 42 H 6.528424 0.000000 43 H 6.793419 1.780319 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3366377 0.0584630 0.0557307 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.4822400132 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.4469940345 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-47478.chk" B after Tr= 0.000030 -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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 96. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 1198 771. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 96. Iteration 1 A^-1*A deviation from orthogonality is 1.86D-15 for 2946 2910. Error on total polarization charges = 0.00602 SCF Done: E(RPW6B95D3) = -1756.79213802 A.U. after 5 cycles NFock= 5 Conv=0.35D-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 -0.000000559 -0.000000084 -0.000000178 2 9 -0.000000978 0.000001136 0.000000405 3 9 0.000000413 -0.000000134 0.000000008 4 8 -0.000000824 -0.000000071 -0.000000270 5 1 -0.000000915 0.000000234 -0.000000099 6 7 -0.000001274 -0.000000478 -0.000000514 7 7 -0.000000511 -0.000000518 -0.000000401 8 7 -0.000000677 -0.000000568 -0.000000438 9 7 0.000000335 -0.000000058 0.000000039 10 7 0.000002024 0.000000129 0.000000503 11 6 -0.000000982 -0.000000493 -0.000000449 12 6 -0.000001240 -0.000000544 -0.000000555 13 6 -0.000000352 -0.000000590 -0.000000405 14 6 -0.000000379 -0.000000194 -0.000000119 15 6 -0.000000328 0.000000241 0.000000000 16 6 -0.000000732 0.000000504 0.000000111 17 6 -0.000000618 0.000000813 0.000000301 18 6 -0.000000173 0.000000831 0.000000399 19 6 0.000000169 0.000000455 0.000000323 20 6 0.000000139 0.000000261 0.000000129 21 6 0.000000011 -0.000000104 -0.000000035 22 6 -0.000000011 -0.000000064 -0.000000077 23 6 -0.000000274 -0.000000053 -0.000000034 24 6 0.000000251 -0.000000012 0.000000021 25 6 0.000000621 0.000000007 0.000000139 26 6 0.000000508 -0.000000002 0.000000151 27 6 0.000000894 0.000000038 0.000000197 28 6 0.000001348 0.000000071 0.000000326 29 6 0.000001439 0.000000050 0.000000349 30 6 0.000001069 0.000000071 0.000000276 31 6 0.000001727 0.000000092 0.000000389 32 1 -0.000000911 -0.000000448 -0.000000425 33 1 -0.000001400 -0.000000549 -0.000000584 34 1 -0.000001030 0.000000527 0.000000062 35 1 -0.000000130 0.000001105 0.000000558 36 1 0.000000370 -0.000000144 0.000000002 37 1 -0.000000435 -0.000000041 -0.000000089 38 1 0.000000168 -0.000000053 0.000000008 39 1 0.000000809 0.000000019 0.000000176 40 1 0.000001805 0.000000106 0.000000442 41 1 0.000001149 0.000000046 0.000000275 42 1 -0.000000018 -0.000000706 -0.000000371 43 1 -0.000000497 -0.000000827 -0.000000545 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002024 RMS 0.000000593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000086 RMS 0.000000020 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= -5.91D-12 DEPred=-3.86D-12 R= 1.53D+00 Trust test= 1.53D+00 RLast= 7.36D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 0 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00118 0.00374 0.00562 0.00670 0.01092 Eigenvalues --- 0.01192 0.01448 0.01524 0.01620 0.01842 Eigenvalues --- 0.01854 0.01887 0.01987 0.02093 0.02122 Eigenvalues --- 0.02124 0.02156 0.02182 0.02189 0.02216 Eigenvalues --- 0.02229 0.02235 0.02254 0.02260 0.02309 Eigenvalues --- 0.02316 0.02379 0.02430 0.02508 0.02523 Eigenvalues --- 0.02589 0.03442 0.04340 0.05220 0.05444 Eigenvalues --- 0.05612 0.06220 0.06337 0.07063 0.07480 Eigenvalues --- 0.08066 0.08121 0.09301 0.12795 0.13340 Eigenvalues --- 0.15384 0.15740 0.15838 0.15917 0.15987 Eigenvalues --- 0.16002 0.16007 0.16011 0.16043 0.16127 Eigenvalues --- 0.16250 0.16658 0.19948 0.21680 0.22053 Eigenvalues --- 0.22840 0.23067 0.23343 0.23425 0.23656 Eigenvalues --- 0.23944 0.24360 0.24790 0.24909 0.24939 Eigenvalues --- 0.25208 0.25849 0.25875 0.26305 0.26692 Eigenvalues --- 0.27597 0.31336 0.33003 0.34352 0.34673 Eigenvalues --- 0.34937 0.35396 0.35500 0.35800 0.35862 Eigenvalues --- 0.35884 0.35951 0.35999 0.36098 0.36286 Eigenvalues --- 0.36454 0.36566 0.37041 0.38380 0.39857 Eigenvalues --- 0.40607 0.41202 0.41747 0.42306 0.43012 Eigenvalues --- 0.43751 0.44637 0.45067 0.46122 0.46270 Eigenvalues --- 0.46810 0.47257 0.47452 0.47828 0.49460 Eigenvalues --- 0.49959 0.51695 0.52344 0.52817 0.53536 Eigenvalues --- 0.53623 0.54434 0.54755 0.56347 0.57064 Eigenvalues --- 0.60987 0.67491 1.28703 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 157 156 155 154 153 152 151 150 149 148 RFO step: Lambda=-5.54410758D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.17850229D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002102 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34424 0.00000 0.00000 0.00000 0.00000 3.34424 R2 3.19374 0.00000 0.00000 0.00000 0.00000 3.19374 R3 2.53761 -0.00000 0.00000 -0.00000 -0.00000 2.53761 R4 2.57882 -0.00000 0.00000 -0.00000 -0.00000 2.57882 R5 1.82276 0.00000 0.00000 0.00000 0.00000 1.82276 R6 2.66387 -0.00000 0.00000 -0.00000 -0.00000 2.66387 R7 2.56532 0.00000 0.00000 -0.00000 -0.00000 2.56532 R8 2.48643 -0.00000 0.00000 -0.00000 -0.00000 2.48643 R9 2.55376 0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48837 -0.00000 0.00000 -0.00000 -0.00000 2.48837 R11 2.54294 0.00000 0.00000 0.00000 0.00000 2.54294 R12 2.71707 -0.00000 0.00000 -0.00000 -0.00000 2.71707 R13 2.52435 0.00000 0.00000 0.00000 0.00000 2.52435 R14 2.53347 0.00000 0.00000 -0.00000 -0.00000 2.53347 R15 2.18966 0.00000 0.00000 -0.00000 -0.00000 2.18966 R16 2.03527 -0.00000 0.00000 -0.00000 -0.00000 2.03527 R17 2.03345 0.00000 0.00000 0.00000 0.00000 2.03345 R18 2.91675 -0.00000 0.00000 0.00000 0.00000 2.91675 R19 2.04768 -0.00000 0.00000 0.00000 0.00000 2.04768 R20 2.05702 -0.00000 0.00000 -0.00000 -0.00000 2.05702 R21 2.95420 0.00000 0.00000 0.00000 0.00000 2.95420 R22 2.77511 0.00000 0.00000 0.00000 0.00000 2.77511 R23 2.63483 0.00000 0.00000 0.00000 0.00000 2.63483 R24 2.62753 0.00000 0.00000 -0.00000 -0.00000 2.62753 R25 2.61390 -0.00000 0.00000 -0.00000 -0.00000 2.61390 R26 2.03921 0.00000 0.00000 0.00000 0.00000 2.03921 R27 2.63618 -0.00000 0.00000 -0.00000 -0.00000 2.63618 R28 2.59433 -0.00000 0.00000 -0.00000 -0.00000 2.59433 R29 2.04946 -0.00000 0.00000 -0.00000 -0.00000 2.04946 R30 2.57046 -0.00000 0.00000 -0.00000 -0.00000 2.57046 R31 2.61316 0.00000 0.00000 -0.00000 -0.00000 2.61316 R32 2.04186 -0.00000 0.00000 -0.00000 -0.00000 2.04186 R33 2.63261 0.00000 0.00000 -0.00000 -0.00000 2.63261 R34 2.03518 0.00000 0.00000 0.00000 0.00000 2.03518 R35 2.77465 0.00000 0.00000 -0.00000 -0.00000 2.77465 R36 2.64018 0.00000 0.00000 0.00000 0.00000 2.64018 R37 2.64122 0.00000 0.00000 -0.00000 -0.00000 2.64122 R38 2.61167 -0.00000 0.00000 -0.00000 -0.00000 2.61167 R39 2.04217 0.00000 0.00000 0.00000 0.00000 2.04217 R40 2.64088 -0.00000 0.00000 -0.00000 -0.00000 2.64088 R41 2.04100 -0.00000 0.00000 -0.00000 -0.00000 2.04100 R42 2.64127 -0.00000 0.00000 -0.00000 -0.00000 2.64127 R43 2.69881 -0.00000 0.00000 -0.00000 -0.00000 2.69881 R44 2.61109 -0.00000 0.00000 -0.00000 -0.00000 2.61109 R45 2.04124 -0.00000 0.00000 -0.00000 -0.00000 2.04124 R46 2.04053 -0.00000 0.00000 0.00000 0.00000 2.04053 A1 1.55286 0.00000 0.00000 0.00000 0.00000 1.55286 A2 1.89948 -0.00000 0.00000 -0.00000 -0.00000 1.89948 A3 1.78828 0.00000 0.00000 0.00000 0.00000 1.78828 A4 1.78391 -0.00000 0.00000 -0.00000 -0.00000 1.78391 A5 1.91521 0.00000 0.00000 0.00000 0.00000 1.91521 A6 2.10281 0.00000 0.00000 0.00000 0.00000 2.10281 A7 2.25650 -0.00000 0.00000 -0.00000 -0.00000 2.25650 A8 1.95894 0.00000 0.00000 -0.00000 -0.00000 1.95894 A9 2.01197 0.00000 0.00000 0.00000 0.00000 2.01197 A10 2.15007 -0.00000 0.00000 0.00000 0.00000 2.15007 A11 2.12112 -0.00000 0.00000 -0.00000 -0.00000 2.12112 A12 1.92524 -0.00000 0.00000 -0.00000 -0.00000 1.92524 A13 2.21875 0.00000 0.00000 -0.00000 -0.00000 2.21875 A14 2.13919 0.00000 0.00000 0.00000 0.00000 2.13919 A15 1.93450 -0.00000 0.00000 -0.00000 -0.00000 1.93450 A16 1.87756 0.00000 0.00000 0.00000 0.00000 1.87756 A17 1.91910 0.00000 0.00000 -0.00000 -0.00000 1.91910 A18 1.92570 0.00000 0.00000 0.00000 0.00000 1.92570 A19 1.88581 0.00000 0.00000 -0.00000 -0.00000 1.88581 A20 1.92151 -0.00000 0.00000 0.00000 0.00000 1.92151 A21 1.83263 -0.00000 0.00000 -0.00000 -0.00000 1.83263 A22 1.94308 -0.00000 0.00000 -0.00000 -0.00000 1.94308 A23 1.95931 0.00000 0.00000 0.00000 0.00000 1.95931 A24 1.91532 0.00000 0.00000 -0.00000 -0.00000 1.91532 A25 1.97051 -0.00000 0.00000 -0.00000 -0.00000 1.97051 A26 1.84494 -0.00000 0.00000 0.00000 0.00000 1.84494 A27 2.09276 -0.00000 0.00000 -0.00000 -0.00000 2.09276 A28 2.11351 0.00000 0.00000 0.00000 0.00000 2.11351 A29 2.07288 0.00000 0.00000 0.00000 0.00000 2.07288 A30 2.07531 -0.00000 0.00000 -0.00000 -0.00000 2.07531 A31 2.13493 -0.00000 0.00000 0.00000 0.00000 2.13493 A32 2.07045 0.00000 0.00000 -0.00000 -0.00000 2.07045 A33 2.06678 0.00000 0.00000 -0.00000 -0.00000 2.06678 A34 2.08972 -0.00000 0.00000 -0.00000 -0.00000 2.08972 A35 2.12474 0.00000 0.00000 0.00000 0.00000 2.12474 A36 2.05626 0.00000 0.00000 -0.00000 -0.00000 2.05626 A37 2.07205 0.00000 0.00000 0.00000 0.00000 2.07205 A38 2.15264 -0.00000 0.00000 -0.00000 -0.00000 2.15264 A39 2.11738 0.00000 0.00000 0.00000 0.00000 2.11738 A40 2.05698 0.00000 0.00000 0.00000 0.00000 2.05698 A41 2.11133 -0.00000 0.00000 0.00000 0.00000 2.11133 A42 2.11337 -0.00000 0.00000 -0.00000 -0.00000 2.11337 A43 2.22921 0.00000 0.00000 0.00000 0.00000 2.22921 A44 2.04357 -0.00000 0.00000 -0.00000 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0.00000 0.00000 -0.00000 -0.00000 2.09162 A64 2.09527 0.00000 0.00000 0.00000 0.00000 2.09527 A65 2.09238 -0.00000 0.00000 -0.00000 -0.00000 2.09238 A66 2.09554 -0.00000 0.00000 -0.00000 -0.00000 2.09554 A67 2.09022 0.00000 0.00000 0.00000 0.00000 2.09022 A68 2.09117 -0.00000 0.00000 -0.00000 -0.00000 2.09117 A69 2.10179 -0.00000 0.00000 0.00000 0.00000 2.10179 A70 2.10512 -0.00000 0.00000 -0.00000 -0.00000 2.10512 A71 2.07568 -0.00000 0.00000 0.00000 0.00000 2.07568 A72 2.10239 0.00000 0.00000 0.00000 0.00000 2.10239 A73 3.14039 -0.00000 0.00000 -0.00000 -0.00000 3.14039 A74 3.14133 -0.00000 0.00000 -0.00000 -0.00000 3.14133 D1 -0.00331 -0.00000 0.00000 -0.00000 -0.00000 -0.00331 D2 3.08612 -0.00000 0.00000 -0.00000 -0.00000 3.08612 D3 -0.00231 0.00000 0.00000 -0.00000 -0.00000 -0.00231 D4 3.13036 0.00000 0.00000 -0.00000 -0.00000 3.13036 D5 -2.86312 0.00000 0.00000 0.00000 0.00000 -2.86311 D6 -0.79163 0.00000 0.00000 0.00000 0.00000 -0.79163 D7 1.27285 0.00000 0.00000 0.00000 0.00000 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0.00000 -3.13603 D63 -3.10264 -0.00000 0.00000 -0.00000 -0.00000 -3.10264 D64 0.10828 -0.00000 0.00000 -0.00000 -0.00000 0.10828 D65 0.10687 -0.00000 0.00000 -0.00000 -0.00000 0.10687 D66 -2.96539 0.00000 0.00000 -0.00000 -0.00000 -2.96539 D67 -0.04617 0.00000 0.00000 0.00000 0.00000 -0.04617 D68 3.02264 0.00000 0.00000 0.00000 0.00000 3.02264 D69 3.03001 0.00000 0.00000 0.00000 0.00000 3.03001 D70 -0.05150 -0.00000 0.00000 -0.00000 -0.00000 -0.05150 D71 0.09394 0.00000 0.00000 0.00000 0.00000 0.09394 D72 -3.10423 0.00000 0.00000 -0.00000 -0.00000 -3.10423 D73 -3.07043 0.00000 0.00000 0.00000 0.00000 -3.07043 D74 0.01459 0.00000 0.00000 -0.00000 -0.00000 0.01459 D75 0.00762 -0.00000 0.00000 0.00000 0.00000 0.00763 D76 3.13738 -0.00000 0.00000 -0.00000 -0.00000 3.13737 D77 -3.12421 0.00000 0.00000 0.00000 0.00000 -3.12421 D78 0.00554 0.00000 0.00000 0.00000 0.00000 0.00554 D79 -3.06108 0.00000 0.00000 0.00003 0.00003 -3.06104 D80 0.08036 0.00000 0.00000 0.00003 0.00003 0.08040 D81 0.09294 0.00000 0.00000 0.00004 0.00004 0.09298 D82 -3.04880 0.00000 0.00000 0.00004 0.00004 -3.04876 D83 -3.13844 -0.00000 0.00000 0.00000 0.00000 -3.13844 D84 0.01037 0.00000 0.00000 0.00000 0.00000 0.01037 D85 0.00330 -0.00000 0.00000 0.00000 0.00000 0.00331 D86 -3.13107 0.00000 0.00000 0.00000 0.00000 -3.13107 D87 3.13867 -0.00000 0.00000 -0.00000 -0.00000 3.13867 D88 -0.00176 0.00000 0.00000 -0.00000 -0.00000 -0.00176 D89 -0.00307 -0.00000 0.00000 -0.00000 -0.00000 -0.00307 D90 3.13969 0.00000 0.00000 -0.00000 -0.00000 3.13968 D91 -0.00119 0.00000 0.00000 -0.00000 -0.00000 -0.00119 D92 -3.14033 0.00000 0.00000 0.00000 0.00000 -3.14033 D93 3.13331 0.00000 0.00000 -0.00000 -0.00000 3.13330 D94 -0.00583 -0.00000 0.00000 -0.00000 -0.00000 -0.00583 D95 -0.00119 -0.00000 0.00000 -0.00000 -0.00000 -0.00119 D96 3.14154 -0.00000 0.00000 -0.00000 -0.00000 3.14154 D97 3.13796 -0.00000 0.00000 -0.00000 -0.00000 3.13796 D98 -0.00250 -0.00000 0.00000 -0.00000 -0.00000 -0.00250 D99 0.00142 -0.00000 0.00000 0.00000 0.00000 0.00142 D100 -3.14100 -0.00000 0.00000 0.00000 0.00000 -3.14100 D101 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D102 -0.00054 -0.00000 0.00000 -0.00000 -0.00000 -0.00054 D103 0.00073 0.00000 0.00000 0.00000 0.00000 0.00073 D104 3.14114 -0.00000 0.00000 0.00000 0.00000 3.14114 D105 -3.14003 0.00000 0.00000 0.00000 0.00000 -3.14003 D106 0.00038 -0.00000 0.00000 0.00000 0.00000 0.00038 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=-3.508449D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230415 5.330083 7.763596 2 9 0 -0.203579 7.355443 1.467815 3 9 0 3.054942 10.102379 4.835543 4 8 0 2.795738 5.892481 5.092399 5 1 0 1.848578 5.713664 5.056487 6 7 0 4.825371 6.250006 1.486283 7 7 0 4.794782 8.246439 2.543004 8 7 0 4.713262 7.233236 3.433530 9 7 0 1.924307 7.702738 8.770838 10 7 0 -0.168176 9.200034 15.905342 11 6 0 4.864257 7.603933 1.395708 12 6 0 4.719665 6.055147 2.783237 13 6 0 4.478086 7.503263 4.826039 14 6 0 2.992691 7.285279 5.184377 15 6 0 2.086297 8.055943 4.170265 16 6 0 1.291248 7.347100 3.270549 17 6 0 0.557317 8.048043 2.330701 18 6 0 0.529608 9.442653 2.312421 19 6 0 1.357726 10.111261 3.179561 20 6 0 2.141007 9.441476 4.067298 21 6 0 2.641613 7.810410 6.510102 22 6 0 2.259316 7.094468 7.629692 23 6 0 1.765543 5.490817 9.380487 24 6 0 1.654978 6.829082 9.751420 25 6 0 1.266452 7.316553 11.080809 26 6 0 1.070485 6.442319 12.152850 27 6 0 0.701263 6.922708 13.394993 28 6 0 0.523252 8.296111 13.582259 29 6 0 0.719687 9.179044 12.516704 30 6 0 1.088482 8.688656 11.278690 31 6 0 0.141665 8.795877 14.864534 32 1 0 4.952242 8.129948 0.460009 33 1 0 4.647776 5.110989 3.294407 34 1 0 1.281008 6.268628 3.235134 35 1 0 -0.185311 9.941276 1.667082 36 1 0 2.660968 8.883475 6.635187 37 1 0 1.585618 4.618595 9.986064 38 1 0 1.211457 5.378270 12.027272 39 1 0 0.551853 6.243780 14.221577 40 1 0 0.581584 10.239928 12.665828 41 1 0 1.242807 9.360572 10.447616 42 1 0 4.763428 8.531813 5.012636 43 1 0 5.075297 6.832086 5.440656 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.047217 0.000000 3 F 5.659342 5.431870 0.000000 4 O 2.787683 4.926842 4.225684 0.000000 5 H 2.760684 4.448072 4.556857 0.964561 0.000000 6 N 6.854540 5.149046 5.403031 4.153470 4.679243 7 N 6.506589 5.189751 3.424513 4.004586 4.627382 8 N 5.341909 5.296631 3.598284 2.868164 3.626224 9 N 2.595714 7.614634 4.745858 4.191341 4.214090 10 N 9.328333 14.554929 11.564738 11.689501 11.572369 11 C 7.256549 5.074436 4.620424 4.568737 5.105755 12 C 5.614807 5.259224 4.833565 3.010014 3.677963 13 C 4.289985 5.763463 2.963248 2.344325 3.189057 14 C 3.325090 4.902439 2.839298 1.409658 1.948159 15 C 4.512550 3.610743 2.359825 2.456462 2.515585 16 C 5.013767 2.341886 3.626484 2.774625 2.483606 17 C 6.301024 1.342844 4.090558 4.157397 3.813998 18 C 7.037136 2.367988 3.630247 5.046518 4.814035 19 C 6.680915 3.600317 2.371265 4.850251 4.806521 20 C 5.529391 4.075037 1.364650 3.751648 3.867891 21 C 2.809333 5.807475 2.868469 2.389997 2.671749 22 C 1.769695 6.640986 4.181845 2.858387 2.949019 23 C 1.690052 8.364487 6.601937 4.428355 4.330535 24 C 2.555302 8.505845 6.069615 4.887231 4.829496 25 C 3.984870 9.724821 7.068442 6.342535 6.261037 26 C 4.674190 10.799398 8.418853 7.288949 7.175983 27 C 6.048752 11.969277 9.429439 8.624457 8.503459 28 C 6.750450 12.172629 9.283163 9.111496 9.006349 29 C 6.299908 11.236365 8.081226 8.380441 8.302897 30 C 4.993987 9.984996 6.883293 7.000251 6.938597 31 C 8.172999 13.478357 10.524961 10.534155 10.421678 32 H 8.281906 5.310181 5.160962 5.578154 6.049691 33 H 5.085792 5.648864 5.461337 2.696952 3.362090 34 H 4.721145 2.551192 4.517277 2.425969 1.986818 35 H 8.016628 2.593563 4.534792 6.083765 5.787700 36 H 3.753036 6.102643 2.208996 3.368145 3.633177 37 H 2.421021 9.124261 7.665421 5.199532 5.056586 38 H 4.384009 10.835759 8.799808 7.132098 7.007872 39 H 6.734829 12.824387 10.452363 9.407461 9.271537 40 H 7.131417 11.590179 8.212783 9.008862 8.943960 41 H 4.942082 9.313936 5.943861 6.566399 6.536908 42 H 4.922907 6.214560 2.327437 3.293059 4.054656 43 H 3.968050 6.627511 3.891377 2.490086 3.436593 6 7 8 9 10 6 N 0.000000 7 N 2.259058 0.000000 8 N 2.184281 1.351394 0.000000 9 N 7.974419 6.879038 6.040327 0.000000 10 N 15.541797 14.286090 13.536721 7.584295 0.000000 11 C 1.357510 1.316787 2.076760 7.940126 15.440284 12 C 1.315764 2.205701 1.345666 6.810283 14.351688 13 C 3.584025 2.421747 1.437812 4.703511 12.133331 14 C 4.255163 3.338894 2.455308 3.765424 11.340038 15 C 4.238832 3.165464 2.849662 4.616955 12.004317 16 C 4.108193 3.689564 3.427784 5.548011 12.853065 17 C 4.707682 4.247416 4.376302 6.592667 13.642738 18 C 5.415633 4.435741 4.862239 6.832543 13.612982 19 C 5.459033 3.961832 4.427996 6.114277 12.849289 20 C 4.904379 3.285439 3.448838 5.019308 12.063577 21 C 5.695825 4.534769 3.753685 2.374247 9.904368 22 C 6.711128 5.799140 4.863012 1.335828 8.877641 23 C 8.500434 7.970001 6.862314 2.299885 7.750568 24 C 8.871258 7.989276 7.030801 1.340654 6.842227 25 C 10.288749 9.284822 8.388582 2.432668 5.374177 26 C 11.309810 10.463000 9.482716 3.708863 4.818763 27 C 12.620546 11.673682 10.743524 4.846349 3.499141 28 C 13.000286 11.836959 11.030983 5.046268 2.586864 29 C 12.128731 10.814382 10.111323 4.202630 3.503085 30 C 10.761161 9.499707 8.763778 2.821340 4.821474 31 C 14.401256 13.182317 12.410044 6.442507 1.158718 32 H 2.145581 2.092183 3.114969 8.855551 16.307117 33 H 2.144345 3.227579 2.127810 6.642721 14.104941 34 H 3.952384 4.091135 3.570741 5.754522 13.085390 35 H 6.226162 5.333014 5.869399 7.741117 14.257552 36 H 6.175032 4.658856 4.145577 2.549081 9.697424 37 H 9.241417 8.880267 7.717137 3.332180 7.687863 38 H 11.177332 10.536506 9.463400 4.063947 5.616822 39 H 13.433194 12.585792 11.605098 5.807129 3.477492 40 H 12.606009 11.144354 10.552075 4.838511 3.483958 41 H 10.139817 8.737317 8.109686 2.454473 5.639452 42 H 4.200672 2.486263 2.045090 4.782474 11.975737 43 H 4.004790 3.236583 2.078591 4.666572 11.941979 11 12 13 14 15 11 C 0.000000 12 C 2.084437 0.000000 13 C 3.453467 2.515639 0.000000 14 C 4.237724 3.203301 1.543477 0.000000 15 C 3.952156 3.586315 2.540896 1.563297 0.000000 16 C 4.043189 3.696032 3.549630 2.561537 1.394291 17 C 4.429579 4.636978 4.679309 3.828358 2.392036 18 C 4.796919 5.408645 5.066556 4.355362 2.792459 19 C 4.665253 5.283159 4.387390 3.831263 2.395129 20 C 4.234389 4.445842 3.129584 2.573406 1.390431 21 C 5.580305 4.613976 2.510586 1.468524 2.417333 22 C 6.775531 5.533682 3.598684 2.560042 3.594719 23 C 8.821789 7.250449 5.670169 4.725814 5.816284 24 C 8.984307 7.651591 5.716977 4.780739 5.730664 25 C 10.335761 9.075545 7.033605 6.144004 6.998175 26 C 11.465519 10.062607 8.149815 7.277710 8.207150 27 C 12.719175 11.380228 9.382346 8.532076 9.396710 28 C 12.955132 11.800453 9.640576 8.811602 9.543921 29 C 11.972259 10.977201 8.722393 7.906701 8.531825 30 C 10.635150 9.606955 7.384529 6.537287 7.205947 31 C 14.322460 13.207097 11.011211 10.203709 10.894792 32 H 1.077018 3.123504 4.436190 5.183914 4.688829 33 H 3.141129 1.076057 2.845640 3.322473 4.000132 34 H 4.243371 3.474787 3.778440 2.786214 2.171969 35 H 5.570902 6.356618 6.137605 5.433727 3.870479 36 H 5.826135 5.203383 2.912030 2.183831 2.662874 37 H 9.667260 7.985403 6.581302 5.669855 6.774183 38 H 11.459785 9.910493 8.188053 7.323571 8.346726 39 H 13.599623 12.175461 10.260493 9.418778 10.327987 40 H 12.341206 11.502249 9.172478 8.397351 8.899919 41 H 9.906448 9.041962 6.746759 5.922045 6.466736 42 H 3.735411 3.332568 1.083584 2.172291 2.846590 43 H 4.123334 2.791412 1.088527 2.146697 3.470712 16 17 18 19 20 16 C 0.000000 17 C 1.383217 0.000000 18 C 2.426819 1.395005 0.000000 19 C 2.766458 2.370251 1.372861 0.000000 20 C 2.396520 2.732307 2.382478 1.360228 0.000000 21 C 3.540176 4.676339 4.974466 4.246738 2.979643 22 C 4.472483 5.646717 6.064589 5.451383 4.267680 23 C 6.403287 7.595965 8.191587 7.743791 6.631640 24 C 6.511707 7.599855 7.964667 7.351897 6.274556 25 C 7.810359 8.809218 9.052506 8.381434 7.380343 26 C 8.930993 9.965756 10.301873 9.698637 8.690057 27 C 10.150496 11.122305 11.366750 10.721608 9.768467 28 C 10.383728 11.254344 11.328012 10.592793 9.719232 29 C 9.443203 10.249888 10.209458 9.405231 8.572134 30 C 8.122266 8.986602 9.015255 8.227526 7.326576 31 C 11.740570 12.563001 12.574751 11.821491 10.999748 32 H 4.681331 4.777192 4.971349 4.923627 4.757697 33 H 4.033242 5.127072 6.056973 5.986680 5.063039 34 H 1.079101 2.123215 3.389754 3.843800 3.391025 35 H 3.388375 2.139210 1.084526 2.167361 3.379733 36 H 3.944283 4.863322 4.851977 3.891947 2.678764 37 H 7.254622 8.451219 9.125322 8.749275 7.655091 38 H 8.975681 10.078645 10.552842 10.035168 8.985259 39 H 11.031275 12.026983 12.331313 11.727445 10.763830 40 H 9.856133 10.565028 10.384190 9.518835 8.775195 41 H 7.454308 8.250875 8.166810 7.307624 6.443738 42 H 4.061335 5.011804 5.103530 4.177753 2.932276 43 H 4.392451 5.618052 6.104441 5.448474 4.159938 21 22 23 24 25 21 C 0.000000 22 C 1.382826 0.000000 23 C 3.793036 2.425034 0.000000 24 C 3.527406 2.222022 1.393115 0.000000 25 C 4.798575 3.597958 2.544307 1.468283 0.000000 26 C 6.015041 4.722030 3.012384 2.501616 1.397126 27 C 7.207961 5.974590 4.393093 3.767488 2.414540 28 C 7.398565 6.315926 5.202677 4.255386 2.787317 29 C 6.453389 5.531618 4.953049 3.747518 2.414461 30 C 5.091460 4.150599 3.779915 2.472142 1.397675 31 C 8.775957 7.728012 6.605692 5.683514 4.215462 32 H 6.484191 7.728417 9.833361 9.944572 11.271559 33 H 4.653199 5.332319 6.744768 7.321317 8.770742 34 H 3.867008 4.577252 6.213302 6.551026 7.915362 35 H 5.998911 7.045086 9.116415 8.856011 9.880032 36 H 1.080505 2.085884 4.455175 3.865676 4.915635 37 H 4.835817 3.483720 1.076972 2.223988 2.929047 38 H 6.196759 4.835499 2.706502 2.735155 2.157721 39 H 8.141761 6.862364 5.047390 4.641311 3.394985 40 H 6.931035 6.170200 5.894852 4.613006 3.395210 41 H 4.456869 3.756223 4.048089 2.657633 2.139977 42 H 2.695353 3.896861 6.108445 5.917586 7.108335 43 H 2.832605 3.576378 5.317494 5.502843 6.823001 26 27 28 29 30 26 C 0.000000 27 C 1.382035 0.000000 28 C 2.404001 1.397495 0.000000 29 C 2.783004 2.421319 1.397700 0.000000 30 C 2.410499 2.783389 2.404165 1.381727 0.000000 31 C 3.708796 2.445703 1.428146 2.448107 3.710288 32 H 12.435379 13.669019 13.850524 12.821038 11.501506 33 H 9.645799 10.994505 11.532415 10.818027 9.445477 34 H 8.921891 10.197385 10.571087 9.743364 8.401927 35 H 11.125244 12.142557 12.049070 10.913951 9.776227 36 H 6.239670 7.306164 7.292232 6.200660 4.906402 37 H 2.878592 4.208541 5.252177 5.286934 4.299235 38 H 1.080668 2.125146 3.377189 3.863582 3.396197 39 H 2.141969 1.080049 2.149792 3.398608 3.863415 40 H 3.863159 3.398522 2.149807 1.080178 2.141855 41 H 3.384334 3.863093 3.387746 2.141900 1.079801 42 H 8.305809 9.452742 9.564157 8.548789 7.265897 43 H 7.825854 9.078099 9.441938 8.634235 7.309185 31 32 33 34 35 31 C 0.000000 32 H 15.201166 0.000000 33 H 12.951883 4.152184 0.000000 34 H 11.955251 4.964251 3.560726 0.000000 35 H 13.251098 5.579640 7.024144 4.254083 0.000000 36 H 8.606783 6.629522 5.416629 4.505782 5.822570 37 H 6.582868 10.696237 7.375468 6.956324 10.033573 38 H 4.568867 12.464621 9.388432 8.837379 11.406381 39 H 2.663615 14.570580 11.724454 11.010640 13.108403 40 H 2.667043 13.135322 11.430812 10.256627 11.029495 41 H 4.586999 10.725047 8.990059 7.847386 8.914848 42 H 10.885326 4.574227 3.829846 4.517606 6.137535 43 H 10.816963 5.148439 2.784121 4.424753 7.181986 36 37 38 39 40 36 H 0.000000 37 H 5.529373 0.000000 38 H 6.592581 2.209895 0.000000 39 H 8.304798 4.652899 2.449318 0.000000 40 H 6.521690 6.307821 4.943704 4.288407 0.000000 41 H 4.095536 4.776704 4.284276 4.943136 2.476075 42 H 2.678932 7.081437 8.471508 10.381573 8.886891 43 H 3.385866 6.143138 7.773439 9.895061 9.165695 41 42 43 41 H 0.000000 42 H 6.528447 0.000000 43 H 6.793444 1.780319 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3366378 0.0584630 0.0557306 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.4821973377 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.4469513576 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-47478.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= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2882. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 1198 771. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 66. Iteration 1 A^-1*A deviation from orthogonality is 1.74D-15 for 2428 2205. Error on total polarization charges = 0.00602 SCF Done: E(RPW6B95D3) = -1756.79213802 A.U. after 3 cycles NFock= 3 Conv=0.57D-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 -0.000000558 -0.000000078 -0.000000239 2 9 -0.000000992 0.000001116 0.000000374 3 9 0.000000532 -0.000000118 0.000000065 4 8 -0.000000868 -0.000000060 -0.000000172 5 1 -0.000000908 0.000000197 -0.000000050 6 7 -0.000001398 -0.000000484 -0.000000582 7 7 -0.000000547 -0.000000603 -0.000000405 8 7 -0.000000709 -0.000000552 -0.000000493 9 7 0.000000388 0.000000040 -0.000000064 10 7 0.000002019 0.000000139 0.000000522 11 6 -0.000000863 -0.000000432 -0.000000430 12 6 -0.000001121 -0.000000514 -0.000000484 13 6 -0.000000429 -0.000000610 -0.000000378 14 6 -0.000000382 -0.000000006 -0.000000196 15 6 -0.000000362 0.000000162 0.000000014 16 6 -0.000000614 0.000000598 0.000000191 17 6 -0.000000580 0.000000922 0.000000342 18 6 -0.000000141 0.000000895 0.000000470 19 6 0.000000116 0.000000317 0.000000221 20 6 -0.000000022 0.000000120 0.000000065 21 6 0.000000013 -0.000000163 -0.000000153 22 6 -0.000000060 -0.000000063 -0.000000016 23 6 -0.000000230 -0.000000128 -0.000000089 24 6 0.000000218 -0.000000028 0.000000087 25 6 0.000000595 0.000000017 0.000000164 26 6 0.000000497 -0.000000043 0.000000159 27 6 0.000000832 0.000000162 0.000000240 28 6 0.000001322 0.000000097 0.000000405 29 6 0.000001438 0.000000023 0.000000490 30 6 0.000001092 0.000000102 0.000000263 31 6 0.000001787 0.000000018 0.000000214 32 1 -0.000000916 -0.000000455 -0.000000437 33 1 -0.000001387 -0.000000541 -0.000000590 34 1 -0.000001044 0.000000546 0.000000056 35 1 -0.000000111 0.000001069 0.000000585 36 1 0.000000359 -0.000000151 0.000000016 37 1 -0.000000432 -0.000000079 -0.000000067 38 1 0.000000145 -0.000000075 -0.000000010 39 1 0.000000791 0.000000011 0.000000147 40 1 0.000001837 0.000000093 0.000000429 41 1 0.000001186 0.000000061 0.000000253 42 1 -0.000000019 -0.000000702 -0.000000377 43 1 -0.000000471 -0.000000820 -0.000000541 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002019 RMS 0.000000596 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000211 RMS 0.000000044 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= 0.00D+00 DEPred=-3.51D-12 R=-0.00D+00 Trust test=-0.00D+00 RLast= 7.08D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00118 0.00374 0.00562 0.00670 0.01092 Eigenvalues --- 0.01192 0.01448 0.01524 0.01620 0.01842 Eigenvalues --- 0.01854 0.01887 0.01987 0.02093 0.02122 Eigenvalues --- 0.02124 0.02156 0.02182 0.02189 0.02216 Eigenvalues --- 0.02229 0.02235 0.02254 0.02260 0.02309 Eigenvalues --- 0.02316 0.02379 0.02430 0.02508 0.02523 Eigenvalues --- 0.02589 0.03442 0.04340 0.05220 0.05444 Eigenvalues --- 0.05612 0.06220 0.06337 0.07063 0.07480 Eigenvalues --- 0.08066 0.08121 0.09301 0.12795 0.13340 Eigenvalues --- 0.15384 0.15740 0.15838 0.15917 0.15987 Eigenvalues --- 0.16002 0.16007 0.16011 0.16043 0.16127 Eigenvalues --- 0.16250 0.16658 0.19948 0.21680 0.22053 Eigenvalues --- 0.22840 0.23067 0.23343 0.23425 0.23656 Eigenvalues --- 0.23944 0.24360 0.24790 0.24909 0.24939 Eigenvalues --- 0.25208 0.25849 0.25875 0.26305 0.26692 Eigenvalues --- 0.27597 0.31336 0.33003 0.34352 0.34673 Eigenvalues --- 0.34937 0.35396 0.35500 0.35800 0.35862 Eigenvalues --- 0.35884 0.35951 0.35999 0.36098 0.36286 Eigenvalues --- 0.36454 0.36566 0.37041 0.38380 0.39857 Eigenvalues --- 0.40607 0.41202 0.41747 0.42306 0.43012 Eigenvalues --- 0.43751 0.44637 0.45067 0.46122 0.46270 Eigenvalues --- 0.46810 0.47257 0.47452 0.47828 0.49460 Eigenvalues --- 0.49959 0.51695 0.52344 0.52817 0.53536 Eigenvalues --- 0.53623 0.54434 0.54755 0.56347 0.57064 Eigenvalues --- 0.60987 0.67491 1.28703 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 158 157 156 155 154 153 152 151 150 149 RFO step: Lambda=-2.88405578D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.17850229D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005474 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34424 0.00000 0.00000 -0.00000 -0.00000 3.34424 R2 3.19374 0.00000 0.00000 -0.00000 -0.00000 3.19374 R3 2.53761 0.00000 0.00000 0.00000 0.00000 2.53761 R4 2.57882 0.00000 0.00000 0.00000 0.00000 2.57882 R5 1.82276 0.00000 0.00000 0.00000 0.00000 1.82276 R6 2.66387 0.00000 0.00000 0.00000 0.00000 2.66387 R7 2.56532 0.00000 0.00000 0.00000 0.00000 2.56532 R8 2.48643 0.00000 0.00000 0.00000 0.00000 2.48643 R9 2.55376 -0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48837 -0.00000 0.00000 -0.00000 -0.00000 2.48837 R11 2.54294 -0.00000 0.00000 -0.00000 -0.00000 2.54294 R12 2.71707 0.00000 0.00000 0.00000 0.00000 2.71707 R13 2.52435 -0.00000 0.00000 -0.00000 -0.00000 2.52435 R14 2.53347 0.00000 0.00000 0.00000 0.00000 2.53347 R15 2.18966 0.00000 0.00000 0.00000 0.00000 2.18966 R16 2.03527 0.00000 0.00000 0.00000 0.00000 2.03527 R17 2.03345 -0.00000 0.00000 0.00000 0.00000 2.03345 R18 2.91675 0.00000 0.00000 -0.00000 -0.00000 2.91675 R19 2.04768 -0.00000 0.00000 -0.00000 -0.00000 2.04768 R20 2.05702 0.00000 0.00000 0.00000 0.00000 2.05702 R21 2.95420 -0.00000 0.00000 -0.00000 -0.00000 2.95420 R22 2.77511 -0.00000 0.00000 -0.00000 -0.00000 2.77511 R23 2.63483 -0.00000 0.00000 -0.00000 -0.00000 2.63483 R24 2.62753 -0.00000 0.00000 -0.00000 -0.00000 2.62753 R25 2.61390 -0.00000 0.00000 -0.00000 -0.00000 2.61390 R26 2.03921 -0.00000 0.00000 -0.00000 -0.00000 2.03921 R27 2.63618 -0.00000 0.00000 -0.00000 -0.00000 2.63618 R28 2.59433 -0.00000 0.00000 -0.00000 -0.00000 2.59433 R29 2.04946 -0.00000 0.00000 -0.00000 -0.00000 2.04946 R30 2.57046 -0.00000 0.00000 -0.00000 -0.00000 2.57046 R31 2.61316 -0.00000 0.00000 0.00000 0.00000 2.61316 R32 2.04186 -0.00000 0.00000 0.00000 0.00000 2.04186 R33 2.63261 0.00000 0.00000 0.00000 0.00000 2.63261 R34 2.03518 0.00000 0.00000 0.00000 0.00000 2.03518 R35 2.77465 0.00000 0.00000 0.00000 0.00000 2.77465 R36 2.64018 0.00000 0.00000 0.00000 0.00000 2.64018 R37 2.64122 0.00000 0.00000 0.00000 0.00000 2.64122 R38 2.61167 0.00000 0.00000 -0.00000 -0.00000 2.61167 R39 2.04217 0.00000 0.00000 -0.00000 -0.00000 2.04217 R40 2.64088 -0.00000 0.00000 -0.00000 -0.00000 2.64088 R41 2.04100 -0.00000 0.00000 -0.00000 -0.00000 2.04100 R42 2.64127 -0.00000 0.00000 -0.00000 -0.00000 2.64127 R43 2.69881 -0.00000 0.00000 -0.00000 -0.00000 2.69881 R44 2.61109 0.00000 0.00000 0.00000 0.00000 2.61109 R45 2.04124 -0.00000 0.00000 -0.00000 -0.00000 2.04124 R46 2.04053 0.00000 0.00000 -0.00000 -0.00000 2.04053 A1 1.55286 0.00000 0.00000 0.00000 0.00000 1.55286 A2 1.89948 0.00000 0.00000 0.00000 0.00000 1.89948 A3 1.78828 -0.00000 0.00000 -0.00000 -0.00000 1.78828 A4 1.78391 0.00000 0.00000 0.00000 0.00000 1.78391 A5 1.91521 -0.00000 0.00000 -0.00000 -0.00000 1.91521 A6 2.10281 -0.00000 0.00000 0.00000 0.00000 2.10281 A7 2.25650 0.00000 0.00000 0.00000 0.00000 2.25650 A8 1.95894 -0.00000 0.00000 0.00000 0.00000 1.95894 A9 2.01197 -0.00000 0.00000 -0.00000 -0.00000 2.01197 A10 2.15007 -0.00000 0.00000 -0.00000 -0.00000 2.15007 A11 2.12112 0.00000 0.00000 0.00000 0.00000 2.12112 A12 1.92524 0.00000 0.00000 0.00000 0.00000 1.92524 A13 2.21875 -0.00000 0.00000 0.00000 0.00000 2.21875 A14 2.13919 0.00000 0.00000 -0.00000 -0.00000 2.13919 A15 1.93450 0.00000 0.00000 0.00000 0.00000 1.93450 A16 1.87756 -0.00000 0.00000 -0.00000 -0.00000 1.87756 A17 1.91910 -0.00000 0.00000 -0.00000 -0.00000 1.91910 A18 1.92570 -0.00000 0.00000 0.00000 0.00000 1.92570 A19 1.88581 0.00000 0.00000 0.00000 0.00000 1.88581 A20 1.92151 0.00000 0.00000 -0.00000 -0.00000 1.92151 A21 1.83263 0.00000 0.00000 0.00000 0.00000 1.83263 A22 1.94308 -0.00000 0.00000 0.00000 0.00000 1.94308 A23 1.95931 -0.00000 0.00000 -0.00000 -0.00000 1.95931 A24 1.91532 0.00000 0.00000 0.00000 0.00000 1.91532 A25 1.97051 -0.00000 0.00000 0.00000 0.00000 1.97051 A26 1.84494 0.00000 0.00000 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2.01020 0.00000 0.00000 -0.00000 -0.00000 2.01020 A46 1.96628 0.00000 0.00000 -0.00000 -0.00000 1.96628 A47 2.19193 -0.00000 0.00000 -0.00000 -0.00000 2.19193 A48 2.12377 0.00000 0.00000 0.00000 0.00000 2.12377 A49 1.94758 -0.00000 0.00000 0.00000 0.00000 1.94758 A50 2.10236 0.00000 0.00000 -0.00000 -0.00000 2.10236 A51 2.23321 0.00000 0.00000 0.00000 0.00000 2.23321 A52 1.99908 -0.00000 0.00000 -0.00000 -0.00000 1.99908 A53 2.09328 -0.00000 0.00000 -0.00000 -0.00000 2.09328 A54 2.19076 0.00000 0.00000 0.00000 0.00000 2.19076 A55 2.12246 0.00000 0.00000 0.00000 0.00000 2.12246 A56 2.08037 -0.00000 0.00000 -0.00000 -0.00000 2.08037 A57 2.08036 -0.00000 0.00000 -0.00000 -0.00000 2.08035 A58 2.10554 -0.00000 0.00000 0.00000 0.00000 2.10554 A59 2.10442 0.00000 0.00000 0.00000 0.00000 2.10442 A60 2.07321 0.00000 0.00000 -0.00000 -0.00000 2.07321 A61 2.08986 0.00000 0.00000 0.00000 0.00000 2.08986 A62 2.10170 -0.00000 0.00000 -0.00000 -0.00000 2.10170 A63 2.09162 0.00000 0.00000 0.00000 0.00000 2.09162 A64 2.09527 0.00000 0.00000 -0.00000 -0.00000 2.09527 A65 2.09238 -0.00000 0.00000 0.00000 0.00000 2.09238 A66 2.09554 -0.00000 0.00000 0.00000 0.00000 2.09554 A67 2.09022 0.00000 0.00000 0.00000 0.00000 2.09022 A68 2.09117 0.00000 0.00000 0.00000 0.00000 2.09117 A69 2.10179 -0.00000 0.00000 -0.00000 -0.00000 2.10179 A70 2.10512 -0.00000 0.00000 0.00000 0.00000 2.10512 A71 2.07568 -0.00000 0.00000 -0.00000 -0.00000 2.07568 A72 2.10239 0.00000 0.00000 -0.00000 -0.00000 2.10239 A73 3.14039 0.00000 0.00000 0.00000 0.00000 3.14039 A74 3.14133 -0.00000 0.00000 0.00000 0.00000 3.14133 D1 -0.00331 0.00000 0.00000 0.00000 0.00000 -0.00331 D2 3.08612 0.00000 0.00000 0.00000 0.00000 3.08612 D3 -0.00231 -0.00000 0.00000 0.00000 0.00000 -0.00231 D4 3.13036 -0.00000 0.00000 0.00001 0.00001 3.13037 D5 -2.86311 -0.00000 0.00000 -0.00000 -0.00000 -2.86312 D6 -0.79163 0.00000 0.00000 -0.00000 -0.00000 -0.79163 D7 1.27286 -0.00000 0.00000 -0.00000 -0.00000 1.27285 D8 0.00409 -0.00000 0.00000 -0.00000 -0.00000 0.00408 D9 3.13865 -0.00000 0.00000 -0.00000 -0.00000 3.13865 D10 -0.01312 0.00000 0.00000 0.00000 0.00000 -0.01312 D11 3.13016 0.00000 0.00000 0.00000 0.00000 3.13016 D12 -0.01427 0.00000 0.00000 0.00000 0.00000 -0.01427 D13 -3.02741 -0.00000 0.00000 -0.00000 -0.00000 -3.02741 D14 0.00631 0.00000 0.00000 0.00000 0.00000 0.00631 D15 -3.12838 -0.00000 0.00000 -0.00000 -0.00000 -3.12838 D16 0.01816 -0.00000 0.00000 -0.00000 -0.00000 0.01816 D17 -3.12503 -0.00000 0.00000 -0.00000 -0.00000 -3.12503 D18 3.01664 -0.00000 0.00000 0.00000 0.00000 3.01664 D19 -0.12655 0.00000 0.00000 0.00000 0.00000 -0.12655 D20 1.74106 -0.00000 0.00000 0.00000 0.00000 1.74106 D21 -0.36561 -0.00000 0.00000 0.00000 0.00000 -0.36561 D22 -2.45820 0.00000 0.00000 0.00000 0.00000 -2.45820 D23 -1.24411 -0.00000 0.00000 -0.00000 -0.00000 -1.24411 D24 2.93240 -0.00000 0.00000 -0.00000 -0.00000 2.93240 D25 0.83981 0.00000 0.00000 -0.00000 -0.00000 0.83981 D26 0.00822 -0.00000 0.00000 -0.00000 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0.08882 -0.00000 0.00000 -0.00000 -0.00000 0.08882 D46 -3.02962 -0.00000 0.00000 -0.00000 -0.00000 -3.02963 D47 -1.97871 -0.00000 0.00000 -0.00000 -0.00000 -1.97871 D48 1.18604 -0.00000 0.00000 -0.00000 -0.00000 1.18603 D49 2.21045 -0.00000 0.00000 -0.00000 -0.00000 2.21044 D50 -0.90800 -0.00000 0.00000 -0.00000 -0.00000 -0.90800 D51 -3.07612 -0.00000 0.00000 -0.00000 -0.00000 -3.07612 D52 -0.01163 -0.00000 0.00000 0.00000 0.00000 -0.01163 D53 -0.02989 -0.00000 0.00000 -0.00000 -0.00000 -0.02989 D54 3.03459 -0.00000 0.00000 0.00000 0.00000 3.03459 D55 0.05172 0.00000 0.00000 0.00000 0.00000 0.05172 D56 3.13505 0.00000 0.00000 0.00000 0.00000 3.13505 D57 -2.99332 0.00000 0.00000 0.00000 0.00000 -2.99332 D58 0.09000 0.00000 0.00000 0.00000 0.00000 0.09000 D59 3.13999 0.00000 0.00000 -0.00000 -0.00000 3.13999 D60 -0.06866 -0.00000 0.00000 -0.00000 -0.00000 -0.06866 D61 0.07263 -0.00000 0.00000 -0.00000 -0.00000 0.07263 D62 -3.13603 -0.00000 0.00000 -0.00000 -0.00000 -3.13603 D63 -3.10264 0.00000 0.00000 0.00000 0.00000 -3.10264 D64 0.10828 0.00000 0.00000 0.00000 0.00000 0.10829 D65 0.10687 0.00000 0.00000 0.00000 0.00000 0.10687 D66 -2.96539 0.00000 0.00000 0.00000 0.00000 -2.96539 D67 -0.04617 -0.00000 0.00000 -0.00000 -0.00000 -0.04617 D68 3.02264 -0.00000 0.00000 -0.00000 -0.00000 3.02264 D69 3.03001 -0.00000 0.00000 -0.00000 -0.00000 3.03001 D70 -0.05150 0.00000 0.00000 0.00000 0.00000 -0.05150 D71 0.09394 -0.00000 0.00000 -0.00000 -0.00000 0.09394 D72 -3.10423 -0.00000 0.00000 0.00000 0.00000 -3.10423 D73 -3.07043 -0.00000 0.00000 -0.00000 -0.00000 -3.07043 D74 0.01459 -0.00000 0.00000 0.00000 0.00000 0.01459 D75 0.00763 0.00000 0.00000 -0.00000 -0.00000 0.00762 D76 3.13737 0.00000 0.00000 0.00000 0.00000 3.13738 D77 -3.12421 -0.00000 0.00000 -0.00001 -0.00001 -3.12422 D78 0.00554 -0.00000 0.00000 -0.00001 -0.00001 0.00553 D79 -3.06104 -0.00000 0.00000 -0.00009 -0.00009 -3.06113 D80 0.08040 -0.00000 0.00000 -0.00009 -0.00009 0.08031 D81 0.09298 -0.00000 0.00000 -0.00009 -0.00009 0.09289 D82 -3.04876 -0.00000 0.00000 -0.00009 -0.00009 -3.04886 D83 -3.13844 0.00000 0.00000 -0.00000 -0.00000 -3.13844 D84 0.01037 -0.00000 0.00000 -0.00001 -0.00001 0.01037 D85 0.00331 0.00000 0.00000 -0.00000 -0.00000 0.00330 D86 -3.13107 -0.00000 0.00000 -0.00001 -0.00001 -3.13108 D87 3.13867 0.00000 0.00000 0.00000 0.00000 3.13867 D88 -0.00176 -0.00000 0.00000 0.00000 0.00000 -0.00176 D89 -0.00307 0.00000 0.00000 0.00000 0.00000 -0.00307 D90 3.13968 -0.00000 0.00000 0.00000 0.00000 3.13969 D91 -0.00119 -0.00000 0.00000 0.00000 0.00000 -0.00119 D92 -3.14033 -0.00000 0.00000 -0.00000 -0.00000 -3.14033 D93 3.13330 0.00000 0.00000 0.00001 0.00001 3.13331 D94 -0.00583 0.00000 0.00000 0.00001 0.00001 -0.00582 D95 -0.00119 0.00000 0.00000 0.00000 0.00000 -0.00119 D96 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 D97 3.13796 0.00000 0.00000 0.00000 0.00000 3.13796 D98 -0.00250 0.00000 0.00000 0.00000 0.00000 -0.00250 D99 0.00142 0.00000 0.00000 -0.00000 -0.00000 0.00142 D100 -3.14100 0.00000 0.00000 -0.00000 -0.00000 -3.14100 D101 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D102 -0.00054 0.00000 0.00000 0.00000 0.00000 -0.00054 D103 0.00073 -0.00000 0.00000 -0.00000 -0.00000 0.00073 D104 3.14114 0.00000 0.00000 -0.00000 -0.00000 3.14114 D105 -3.14003 -0.00000 0.00000 -0.00000 -0.00000 -3.14003 D106 0.00038 0.00000 0.00000 -0.00000 -0.00000 0.00038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000335 0.000006 NO RMS Displacement 0.000055 0.000004 NO Predicted change in Energy=-2.283030D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230442 5.330084 7.763600 2 9 0 -0.203587 7.355398 1.467827 3 9 0 3.054915 10.102382 4.835534 4 8 0 2.795762 5.892482 5.092405 5 1 0 1.848603 5.713653 5.056498 6 7 0 4.825383 6.250027 1.486280 7 7 0 4.794771 8.246461 2.542999 8 7 0 4.713264 7.233258 3.433527 9 7 0 1.924309 7.702738 8.770838 10 7 0 -0.168178 9.200040 15.905338 11 6 0 4.864252 7.603954 1.395704 12 6 0 4.719682 6.055168 2.783235 13 6 0 4.478088 7.503284 4.826036 14 6 0 2.992698 7.285283 5.184378 15 6 0 2.086290 8.055932 4.170266 16 6 0 1.291247 7.347077 3.270555 17 6 0 0.557304 8.048009 2.330708 18 6 0 0.529578 9.442619 2.312425 19 6 0 1.357692 10.111239 3.179559 20 6 0 2.140984 9.441465 4.067295 21 6 0 2.641615 7.810413 6.510102 22 6 0 2.259325 7.094469 7.629694 23 6 0 1.765565 5.490816 9.380490 24 6 0 1.654985 6.829081 9.751420 25 6 0 1.266453 7.316553 11.080808 26 6 0 1.070390 6.442311 12.152825 27 6 0 0.701166 6.922701 13.394968 28 6 0 0.523251 8.296114 13.582257 29 6 0 0.719782 9.179054 12.516726 30 6 0 1.088576 8.688664 11.278712 31 6 0 0.141663 8.795881 14.864530 32 1 0 4.952229 8.129970 0.460004 33 1 0 4.647805 5.111010 3.294407 34 1 0 1.281019 6.268606 3.235144 35 1 0 -0.185350 9.941231 1.667088 36 1 0 2.660958 8.883479 6.635184 37 1 0 1.585655 4.618592 9.986069 38 1 0 1.211280 5.378254 12.027230 39 1 0 0.551680 6.243767 14.221532 40 1 0 0.581752 10.239945 12.665867 41 1 0 1.242974 9.360586 10.447656 42 1 0 4.763418 8.531838 5.012630 43 1 0 5.075309 6.832115 5.440652 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.047209 0.000000 3 F 5.659342 5.431869 0.000000 4 O 2.787680 4.926843 4.225683 0.000000 5 H 2.760675 4.448075 4.556858 0.964561 0.000000 6 N 6.854543 5.149050 5.403026 4.153473 4.679249 7 N 6.506590 5.189756 3.424508 4.004588 4.627386 8 N 5.341911 5.296633 3.598280 2.868165 3.626227 9 N 2.595714 7.614628 4.745859 4.191339 4.214085 10 N 9.328335 14.554920 11.564736 11.689500 11.572365 11 C 7.256551 5.074443 4.620419 4.568740 5.105760 12 C 5.614811 5.259227 4.833561 3.010017 3.677968 13 C 4.289988 5.763464 2.963245 2.344325 3.189057 14 C 3.325090 4.902439 2.839297 1.409658 1.948160 15 C 4.512546 3.610743 2.359825 2.456462 2.515586 16 C 5.013761 2.341886 3.626484 2.774626 2.483608 17 C 6.301017 1.342844 4.090557 4.157398 3.814001 18 C 7.037130 2.367988 3.630247 5.046519 4.814037 19 C 6.680911 3.600317 2.371265 4.850251 4.806522 20 C 5.529387 4.075037 1.364651 3.751648 3.867892 21 C 2.809333 5.807473 2.868469 2.389997 2.671747 22 C 1.769695 6.640981 4.181845 2.858386 2.949014 23 C 1.690052 8.364476 6.601938 4.428353 4.330526 24 C 2.555302 8.505835 6.069616 4.887230 4.829489 25 C 3.984871 9.724810 7.068443 6.342534 6.261030 26 C 4.674192 10.799349 8.418860 7.288948 7.175961 27 C 6.048753 11.969232 9.429444 8.624456 8.503440 28 C 6.750452 12.172619 9.283162 9.111495 9.006344 29 C 6.299910 11.236392 8.081219 8.380441 8.302906 30 C 4.993989 9.985026 6.883286 7.000251 6.938608 31 C 8.173001 13.478348 10.524959 10.534154 10.421673 32 H 8.281908 5.310189 5.160956 5.578158 6.049697 33 H 5.085797 5.648865 5.461334 2.696954 3.362094 34 H 4.721137 2.551192 4.517277 2.425970 1.986820 35 H 8.016620 2.593563 4.534792 6.083765 5.787701 36 H 3.753036 6.102641 2.208997 3.368145 3.633176 37 H 2.421020 9.124250 7.665422 5.199529 5.056577 38 H 4.384011 10.835679 8.799822 7.132097 7.007837 39 H 6.734831 12.824319 10.452371 9.407458 9.271510 40 H 7.131418 11.590232 8.212769 9.008862 8.943977 41 H 4.942084 9.314003 5.943846 6.566400 6.536933 42 H 4.922909 6.214562 2.327435 3.293059 4.054657 43 H 3.968055 6.627511 3.891375 2.490085 3.436592 6 7 8 9 10 6 N 0.000000 7 N 2.259058 0.000000 8 N 2.184281 1.351394 0.000000 9 N 7.974420 6.879038 6.040329 0.000000 10 N 15.541797 14.286087 13.536720 7.584294 0.000000 11 C 1.357510 1.316787 2.076760 7.940127 15.440282 12 C 1.315764 2.205701 1.345665 6.810285 14.351689 13 C 3.584025 2.421747 1.437812 4.703513 12.133330 14 C 4.255164 3.338895 2.455308 3.765424 11.340036 15 C 4.238833 3.165465 2.849662 4.616951 12.004312 16 C 4.108196 3.689567 3.427786 5.548006 12.853059 17 C 4.707685 4.247420 4.376304 6.592661 13.642729 18 C 5.415634 4.435744 4.862240 6.832537 13.612972 19 C 5.459032 3.961832 4.427995 6.114273 12.849280 20 C 4.904377 3.285438 3.448836 5.019306 12.063572 21 C 5.695826 4.534768 3.753685 2.374247 9.904366 22 C 6.711130 5.799141 4.863013 1.335828 8.877640 23 C 8.500437 7.970003 6.862318 2.299885 7.750571 24 C 8.871261 7.989278 7.030804 1.340654 6.842227 25 C 10.288752 9.284823 8.388585 2.432668 5.374177 26 C 11.309825 10.463018 9.482737 3.708867 4.818762 27 C 12.620559 11.673696 10.743542 4.846351 3.499141 28 C 13.000287 11.836958 11.030984 5.046267 2.586863 29 C 12.128722 10.814365 10.111307 4.202627 3.503085 30 C 10.761152 9.499690 8.763760 2.821335 4.821473 31 C 14.401256 13.182314 12.410043 6.442505 1.158718 32 H 2.145581 2.092183 3.114969 8.855551 16.307114 33 H 2.144345 3.227579 2.127810 6.642724 14.104944 34 H 3.952390 4.091140 3.570745 5.754516 13.085384 35 H 6.226164 5.333017 5.869400 7.741110 14.257539 36 H 6.175032 4.658855 4.145576 2.549082 9.697421 37 H 9.241419 8.880267 7.717138 3.332181 7.687870 38 H 11.177359 10.536539 9.463438 4.063954 5.616821 39 H 13.433214 12.585816 11.605126 5.807132 3.477491 40 H 12.605991 11.144325 10.552046 4.838505 3.483958 41 H 10.139797 8.737285 8.109652 2.454465 5.639452 42 H 4.200672 2.486263 2.045090 4.782476 11.975735 43 H 4.004790 3.236583 2.078591 4.666576 11.941980 11 12 13 14 15 11 C 0.000000 12 C 2.084437 0.000000 13 C 3.453467 2.515640 0.000000 14 C 4.237726 3.203302 1.543476 0.000000 15 C 3.952158 3.586316 2.540896 1.563297 0.000000 16 C 4.043194 3.696035 3.549631 2.561537 1.394291 17 C 4.429585 4.636980 4.679310 3.828358 2.392036 18 C 4.796922 5.408646 5.066557 4.355362 2.792459 19 C 4.665252 5.283158 4.387390 3.831263 2.395129 20 C 4.234387 4.445841 3.129584 2.573405 1.390431 21 C 5.580305 4.613977 2.510586 1.468524 2.417332 22 C 6.775533 5.533684 3.598685 2.560041 3.594717 23 C 8.821792 7.250453 5.670173 4.725814 5.816280 24 C 8.984309 7.651596 5.716981 4.780739 5.730660 25 C 10.335763 9.075549 7.033608 6.144004 6.998171 26 C 11.465533 10.062626 8.149841 7.277714 8.207136 27 C 12.719187 11.380244 9.382367 8.532079 9.396696 28 C 12.955132 11.800455 9.640577 8.811601 9.543917 29 C 11.972247 10.977190 8.722373 7.906696 8.531831 30 C 10.635138 9.606943 7.384507 6.537282 7.205954 31 C 14.322458 13.207099 11.011211 10.203708 10.894787 32 H 1.077018 3.123505 4.436190 5.183915 4.688831 33 H 3.141129 1.076057 2.845640 3.322474 4.000132 34 H 4.243378 3.474792 3.778442 2.786214 2.171969 35 H 5.570906 6.356619 6.137606 5.433726 3.870479 36 H 5.826134 5.203383 2.912030 2.183831 2.662874 37 H 9.667262 7.985405 6.581303 5.669854 6.774179 38 H 11.459812 9.910527 8.188100 7.323580 8.346705 39 H 13.599642 12.175486 10.260527 9.418783 10.327968 40 H 12.341184 11.502228 9.172443 8.397343 8.899932 41 H 9.906424 9.041938 6.746714 5.922036 6.466755 42 H 3.735410 3.332568 1.083584 2.172291 2.846591 43 H 4.123334 2.791412 1.088527 2.146697 3.470712 16 17 18 19 20 16 C 0.000000 17 C 1.383217 0.000000 18 C 2.426819 1.395005 0.000000 19 C 2.766457 2.370251 1.372861 0.000000 20 C 2.396520 2.732306 2.382478 1.360228 0.000000 21 C 3.540174 4.676337 4.974463 4.246737 2.979642 22 C 4.472479 5.646712 6.064584 5.451380 4.267678 23 C 6.403279 7.595956 8.191578 7.743785 6.631636 24 C 6.511700 7.599846 7.964658 7.351891 6.274554 25 C 7.810351 8.809209 9.052496 8.381428 7.380340 26 C 8.930963 9.965717 10.301835 9.698612 8.690045 27 C 10.150469 11.122269 11.366714 10.721585 9.768455 28 C 10.383722 11.254335 11.328002 10.592785 9.719227 29 C 9.443218 10.249908 10.209476 9.405242 8.572138 30 C 8.122284 8.986626 9.015278 8.227540 7.326581 31 C 11.740563 12.562992 12.574741 11.821482 10.999743 32 H 4.681337 4.777198 4.971353 4.923627 4.757696 33 H 4.033243 5.127073 6.056973 5.986679 5.063038 34 H 1.079101 2.123215 3.389754 3.843800 3.391025 35 H 3.388375 2.139210 1.084526 2.167361 3.379733 36 H 3.944283 4.863320 4.851976 3.891946 2.678764 37 H 7.254614 8.451210 9.125314 8.749270 7.655088 38 H 8.975634 10.078582 10.552783 10.035132 8.985243 39 H 11.031235 12.026929 12.331261 11.727411 10.763814 40 H 9.856163 10.565069 10.384230 9.518860 8.775204 41 H 7.454349 8.250930 8.166863 7.307659 6.443754 42 H 4.061337 5.011805 5.103532 4.177754 2.932276 43 H 4.392452 5.618053 6.104442 5.448474 4.159938 21 22 23 24 25 21 C 0.000000 22 C 1.382826 0.000000 23 C 3.793036 2.425034 0.000000 24 C 3.527407 2.222022 1.393115 0.000000 25 C 4.798575 3.597958 2.544309 1.468284 0.000000 26 C 6.015046 4.722033 3.012384 2.501617 1.397126 27 C 7.207965 5.974592 4.393094 3.767489 2.414540 28 C 7.398564 6.315925 5.202681 4.255387 2.787317 29 C 6.453383 5.531616 4.953053 3.747518 2.414461 30 C 5.091453 4.150595 3.779919 2.472142 1.397675 31 C 8.775955 7.728011 6.605695 5.683515 4.215462 32 H 6.484191 7.728418 9.833363 9.944574 11.271560 33 H 4.653200 5.332322 6.744773 7.321323 8.770747 34 H 3.867006 4.577248 6.213293 6.551018 7.915355 35 H 5.998908 7.045081 9.116405 8.856001 9.880020 36 H 1.080505 2.085884 4.455176 3.865677 4.915635 37 H 4.835816 3.483720 1.076972 2.223989 2.929051 38 H 6.196770 4.835506 2.706499 2.735157 2.157721 39 H 8.141767 6.862367 5.047390 4.641312 3.394985 40 H 6.931025 6.170195 5.894857 4.613006 3.395210 41 H 4.456856 3.756217 4.048093 2.657633 2.139977 42 H 2.695353 3.896862 6.108448 5.917590 7.108338 43 H 2.832606 3.576381 5.317501 5.502850 6.823007 26 27 28 29 30 26 C 0.000000 27 C 1.382035 0.000000 28 C 2.404001 1.397495 0.000000 29 C 2.783004 2.421318 1.397700 0.000000 30 C 2.410499 2.783388 2.404165 1.381727 0.000000 31 C 3.708796 2.445702 1.428146 2.448107 3.710288 32 H 12.435390 13.669028 13.850523 12.821027 11.501495 33 H 9.645820 10.994523 11.532419 10.818018 9.445467 34 H 8.921859 10.197357 10.571080 9.743380 8.401946 35 H 11.125198 12.142513 12.049058 10.913974 9.776253 36 H 6.239677 7.306169 7.292229 6.200650 4.906392 37 H 2.878591 4.208543 5.252184 5.286944 4.299244 38 H 1.080668 2.125145 3.377188 3.863581 3.396197 39 H 2.141968 1.080049 2.149792 3.398607 3.863414 40 H 3.863159 3.398522 2.149807 1.080178 2.141855 41 H 3.384333 3.863092 3.387746 2.141899 1.079801 42 H 8.305839 9.452767 9.564157 8.548762 7.265868 43 H 7.825893 9.078132 9.441942 8.634209 7.309156 31 32 33 34 35 31 C 0.000000 32 H 15.201163 0.000000 33 H 12.951886 4.152184 0.000000 34 H 11.955244 4.964259 3.560729 0.000000 35 H 13.251085 5.579645 7.024144 4.254082 0.000000 36 H 8.606780 6.629521 5.416630 4.505781 5.822568 37 H 6.582875 10.696238 7.375471 6.956316 10.033564 38 H 4.568865 12.464644 9.388468 8.837328 11.406309 39 H 2.663615 14.570596 11.724481 11.010598 13.108338 40 H 2.667043 13.135302 11.430793 10.256658 11.029544 41 H 4.586998 10.725026 8.990036 7.847427 8.914911 42 H 10.885324 4.574227 3.829846 4.517608 6.137537 43 H 10.816965 5.148439 2.784121 4.424754 7.181986 36 37 38 39 40 36 H 0.000000 37 H 5.529373 0.000000 38 H 6.592596 2.209883 0.000000 39 H 8.304806 4.652897 2.449316 0.000000 40 H 6.521674 6.307833 4.943703 4.288407 0.000000 41 H 4.095516 4.776714 4.284277 4.943135 2.476075 42 H 2.678931 7.081438 8.471564 10.381613 8.886844 43 H 3.385866 6.143142 7.773509 9.895112 9.165648 41 42 43 41 H 0.000000 42 H 6.528389 0.000000 43 H 6.793383 1.780319 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3366375 0.0584630 0.0557307 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.4823507906 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.4471048120 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-47478.chk" B after Tr= 0.000078 -0.000045 0.000025 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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1318. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2638 615. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 2560. Iteration 1 A^-1*A deviation from orthogonality is 2.34D-15 for 2426 2203. Error on total polarization charges = 0.00602 SCF Done: E(RPW6B95D3) = -1756.79213802 A.U. after 6 cycles NFock= 6 Conv=0.22D-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 -0.000000555 -0.000000086 -0.000000085 2 9 -0.000000992 0.000001123 0.000000395 3 9 0.000000425 -0.000000091 0.000000042 4 8 -0.000000812 -0.000000061 -0.000000318 5 1 -0.000000913 0.000000247 -0.000000135 6 7 -0.000001157 -0.000000481 -0.000000479 7 7 -0.000000508 -0.000000486 -0.000000373 8 7 -0.000000629 -0.000000561 -0.000000430 9 7 0.000000310 -0.000000105 0.000000188 10 7 0.000002031 0.000000121 0.000000489 11 6 -0.000001067 -0.000000541 -0.000000466 12 6 -0.000001349 -0.000000546 -0.000000593 13 6 -0.000000316 -0.000000568 -0.000000417 14 6 -0.000000383 -0.000000276 -0.000000119 15 6 -0.000000289 0.000000241 0.000000003 16 6 -0.000000757 0.000000438 0.000000117 17 6 -0.000000641 0.000000787 0.000000284 18 6 -0.000000212 0.000000826 0.000000340 19 6 0.000000184 0.000000566 0.000000353 20 6 0.000000168 0.000000258 0.000000133 21 6 0.000000023 -0.000000087 0.000000016 22 6 -0.000000027 -0.000000108 -0.000000110 23 6 -0.000000309 0.000000002 0.000000004 24 6 0.000000265 -0.000000039 -0.000000073 25 6 0.000000637 -0.000000032 0.000000122 26 6 0.000000521 -0.000000006 0.000000088 27 6 0.000000932 -0.000000128 0.000000142 28 6 0.000001354 0.000000068 0.000000305 29 6 0.000001460 0.000000124 0.000000216 30 6 0.000001086 0.000000037 0.000000235 31 6 0.000001658 0.000000182 0.000000599 32 1 -0.000000904 -0.000000444 -0.000000418 33 1 -0.000001409 -0.000000552 -0.000000585 34 1 -0.000001026 0.000000522 0.000000056 35 1 -0.000000132 0.000001116 0.000000546 36 1 0.000000380 -0.000000123 -0.000000001 37 1 -0.000000425 0.000000039 -0.000000137 38 1 0.000000173 -0.000000008 0.000000020 39 1 0.000000808 0.000000012 0.000000208 40 1 0.000001790 0.000000138 0.000000457 41 1 0.000001135 0.000000037 0.000000290 42 1 -0.000000018 -0.000000721 -0.000000368 43 1 -0.000000508 -0.000000834 -0.000000539 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002031 RMS 0.000000595 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000209 RMS 0.000000048 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= 3.05D-11 DEPred=-2.28D-11 R=-1.33D+00 Trust test=-1.33D+00 RLast= 1.82D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 ITU= 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00118 0.00374 0.00562 0.00670 0.01092 Eigenvalues --- 0.01192 0.01448 0.01524 0.01620 0.01842 Eigenvalues --- 0.01854 0.01887 0.01987 0.02093 0.02122 Eigenvalues --- 0.02124 0.02156 0.02182 0.02189 0.02216 Eigenvalues --- 0.02229 0.02235 0.02254 0.02260 0.02309 Eigenvalues --- 0.02316 0.02379 0.02430 0.02508 0.02523 Eigenvalues --- 0.02589 0.03442 0.04340 0.05220 0.05444 Eigenvalues --- 0.05612 0.06220 0.06337 0.07063 0.07480 Eigenvalues --- 0.08066 0.08121 0.09301 0.12795 0.13340 Eigenvalues --- 0.15384 0.15740 0.15838 0.15917 0.15987 Eigenvalues --- 0.16002 0.16007 0.16011 0.16043 0.16127 Eigenvalues --- 0.16250 0.16658 0.19948 0.21680 0.22053 Eigenvalues --- 0.22840 0.23067 0.23343 0.23425 0.23656 Eigenvalues --- 0.23944 0.24360 0.24790 0.24909 0.24939 Eigenvalues --- 0.25208 0.25849 0.25875 0.26305 0.26692 Eigenvalues --- 0.27597 0.31336 0.33003 0.34352 0.34673 Eigenvalues --- 0.34937 0.35396 0.35500 0.35800 0.35862 Eigenvalues --- 0.35884 0.35951 0.35999 0.36098 0.36286 Eigenvalues --- 0.36454 0.36566 0.37041 0.38380 0.39857 Eigenvalues --- 0.40607 0.41202 0.41747 0.42306 0.43012 Eigenvalues --- 0.43751 0.44637 0.45067 0.46122 0.46270 Eigenvalues --- 0.46810 0.47257 0.47452 0.47828 0.49460 Eigenvalues --- 0.49959 0.51695 0.52344 0.52817 0.53536 Eigenvalues --- 0.53623 0.54434 0.54755 0.56347 0.57064 Eigenvalues --- 0.60987 0.67491 1.28703 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 159 158 157 156 155 154 153 152 151 150 RFO step: Lambda=-2.56518236D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.55758 0.44242 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002391 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34424 0.00000 0.00000 -0.00000 0.00000 3.34424 R2 3.19374 0.00000 0.00000 0.00000 0.00000 3.19374 R3 2.53761 -0.00000 -0.00000 0.00000 -0.00000 2.53761 R4 2.57882 0.00000 -0.00000 0.00000 0.00000 2.57882 R5 1.82276 0.00000 -0.00000 -0.00000 -0.00000 1.82276 R6 2.66387 -0.00000 -0.00000 -0.00000 -0.00000 2.66387 R7 2.56532 -0.00000 -0.00000 -0.00000 -0.00000 2.56532 R8 2.48643 -0.00000 -0.00000 -0.00000 -0.00000 2.48643 R9 2.55376 -0.00000 0.00000 -0.00000 0.00000 2.55376 R10 2.48837 0.00000 0.00000 0.00000 0.00000 2.48837 R11 2.54294 0.00000 0.00000 0.00000 0.00000 2.54294 R12 2.71707 -0.00000 -0.00000 -0.00000 -0.00000 2.71707 R13 2.52435 0.00000 0.00000 0.00000 0.00000 2.52435 R14 2.53347 -0.00000 -0.00000 -0.00000 -0.00000 2.53347 R15 2.18966 -0.00000 -0.00000 0.00000 -0.00000 2.18966 R16 2.03527 -0.00000 -0.00000 -0.00000 -0.00000 2.03527 R17 2.03345 0.00000 -0.00000 0.00000 -0.00000 2.03345 R18 2.91675 -0.00000 0.00000 0.00000 0.00000 2.91675 R19 2.04768 -0.00000 0.00000 -0.00000 0.00000 2.04768 R20 2.05702 -0.00000 -0.00000 -0.00000 -0.00000 2.05702 R21 2.95420 0.00000 0.00000 0.00000 0.00000 2.95420 R22 2.77511 0.00000 0.00000 0.00000 0.00000 2.77511 R23 2.63483 0.00000 0.00000 -0.00000 0.00000 2.63483 R24 2.62753 0.00000 0.00000 0.00000 0.00000 2.62753 R25 2.61390 0.00000 0.00000 0.00000 0.00000 2.61390 R26 2.03921 0.00000 0.00000 -0.00000 0.00000 2.03921 R27 2.63618 0.00000 0.00000 -0.00000 -0.00000 2.63618 R28 2.59433 0.00000 0.00000 -0.00000 0.00000 2.59433 R29 2.04946 0.00000 0.00000 -0.00000 -0.00000 2.04946 R30 2.57046 0.00000 0.00000 -0.00000 0.00000 2.57046 R31 2.61316 0.00000 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000146 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.187561D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230430 5.330083 7.763598 2 9 0 -0.203583 7.355418 1.467821 3 9 0 3.054926 10.102381 4.835539 4 8 0 2.795752 5.892482 5.092402 5 1 0 1.848592 5.713658 5.056491 6 7 0 4.825378 6.250017 1.486281 7 7 0 4.794775 8.246452 2.543000 8 7 0 4.713264 7.233248 3.433528 9 7 0 1.924308 7.702738 8.770838 10 7 0 -0.168177 9.200038 15.905340 11 6 0 4.864253 7.603944 1.395706 12 6 0 4.719674 6.055159 2.783236 13 6 0 4.478088 7.503275 4.826037 14 6 0 2.992695 7.285281 5.184378 15 6 0 2.086293 8.055937 4.170266 16 6 0 1.291248 7.347087 3.270553 17 6 0 0.557310 8.048024 2.330705 18 6 0 0.529591 9.442634 2.312423 19 6 0 1.357706 10.111249 3.179561 20 6 0 2.140993 9.441470 4.067297 21 6 0 2.641614 7.810411 6.510102 22 6 0 2.259321 7.094468 7.629693 23 6 0 1.765554 5.490816 9.380488 24 6 0 1.654982 6.829081 9.751420 25 6 0 1.266453 7.316553 11.080808 26 6 0 1.070432 6.442315 12.152836 27 6 0 0.701208 6.922704 13.394979 28 6 0 0.523251 8.296113 13.582258 29 6 0 0.719741 9.179050 12.516716 30 6 0 1.088535 8.688660 11.278702 31 6 0 0.141664 8.795879 14.864532 32 1 0 4.952234 8.129960 0.460006 33 1 0 4.647793 5.111001 3.294407 34 1 0 1.281015 6.268616 3.235139 35 1 0 -0.185334 9.941251 1.667085 36 1 0 2.660963 8.883477 6.635186 37 1 0 1.585638 4.618593 9.986067 38 1 0 1.211358 5.378261 12.027249 39 1 0 0.551755 6.243773 14.221552 40 1 0 0.581678 10.239937 12.665850 41 1 0 1.242901 9.360580 10.447638 42 1 0 4.763423 8.531827 5.012633 43 1 0 5.075304 6.832103 5.440653 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.047213 0.000000 3 F 5.659342 5.431869 0.000000 4 O 2.787682 4.926842 4.225684 0.000000 5 H 2.760681 4.448073 4.556858 0.964561 0.000000 6 N 6.854542 5.149048 5.403030 4.153471 4.679245 7 N 6.506590 5.189753 3.424512 4.004587 4.627383 8 N 5.341910 5.296632 3.598283 2.868164 3.626224 9 N 2.595714 7.614631 4.745858 4.191340 4.214088 10 N 9.328334 14.554924 11.564736 11.689501 11.572369 11 C 7.256551 5.074439 4.620422 4.568738 5.105756 12 C 5.614810 5.259225 4.833564 3.010015 3.677965 13 C 4.289987 5.763464 2.963247 2.344325 3.189057 14 C 3.325090 4.902439 2.839298 1.409658 1.948160 15 C 4.512548 3.610743 2.359825 2.456462 2.515585 16 C 5.013764 2.341886 3.626484 2.774625 2.483607 17 C 6.301021 1.342844 4.090558 4.157397 3.813999 18 C 7.037133 2.367988 3.630247 5.046518 4.814035 19 C 6.680913 3.600317 2.371265 4.850251 4.806521 20 C 5.529389 4.075037 1.364651 3.751648 3.867892 21 C 2.809333 5.807474 2.868469 2.389997 2.671749 22 C 1.769695 6.640983 4.181845 2.858387 2.949017 23 C 1.690052 8.364481 6.601937 4.428355 4.330532 24 C 2.555302 8.505839 6.069615 4.887231 4.829494 25 C 3.984871 9.724815 7.068442 6.342535 6.261034 26 C 4.674191 10.799371 8.418857 7.288949 7.175973 27 C 6.048753 11.969251 9.429441 8.624457 8.503450 28 C 6.750451 12.172624 9.283161 9.111496 9.006348 29 C 6.299909 11.236380 8.081220 8.380441 8.302903 30 C 4.993988 9.985013 6.883288 7.000251 6.938604 31 C 8.173001 13.478352 10.524958 10.534155 10.421677 32 H 8.281907 5.310184 5.160960 5.578155 6.049693 33 H 5.085795 5.648865 5.461336 2.696953 3.362092 34 H 4.721141 2.551192 4.517277 2.425970 1.986818 35 H 8.016623 2.593563 4.534792 6.083765 5.787700 36 H 3.753036 6.102642 2.208996 3.368145 3.633177 37 H 2.421021 9.124255 7.665421 5.199531 5.056582 38 H 4.384010 10.835714 8.799815 7.132098 7.007854 39 H 6.734830 12.824349 10.452367 9.407460 9.271523 40 H 7.131418 11.590208 8.212774 9.008863 8.943971 41 H 4.942083 9.313973 5.943851 6.566400 6.536923 42 H 4.922909 6.214561 2.327437 3.293059 4.054656 43 H 3.968054 6.627511 3.891377 2.490086 3.436593 6 7 8 9 10 6 N 0.000000 7 N 2.259058 0.000000 8 N 2.184281 1.351394 0.000000 9 N 7.974419 6.879038 6.040328 0.000000 10 N 15.541797 14.286089 13.536720 7.584294 0.000000 11 C 1.357510 1.316787 2.076760 7.940127 15.440283 12 C 1.315764 2.205701 1.345666 6.810284 14.351689 13 C 3.584025 2.421747 1.437812 4.703512 12.133331 14 C 4.255163 3.338894 2.455308 3.765424 11.340037 15 C 4.238833 3.165464 2.849662 4.616953 12.004314 16 C 4.108194 3.689565 3.427785 5.548008 12.853061 17 C 4.707683 4.247417 4.376303 6.592664 13.642733 18 C 5.415634 4.435743 4.862240 6.832539 13.612976 19 C 5.459034 3.961833 4.427996 6.114274 12.849283 20 C 4.904379 3.285438 3.448837 5.019306 12.063573 21 C 5.695825 4.534768 3.753685 2.374247 9.904367 22 C 6.711129 5.799141 4.863013 1.335828 8.877640 23 C 8.500436 7.970003 6.862317 2.299885 7.750569 24 C 8.871259 7.989277 7.030803 1.340654 6.842227 25 C 10.288751 9.284823 8.388584 2.432668 5.374177 26 C 11.309818 10.463010 9.482728 3.708865 4.818763 27 C 12.620553 11.673690 10.743534 4.846350 3.499141 28 C 13.000287 11.836958 11.030983 5.046268 2.586864 29 C 12.128726 10.814372 10.111314 4.202628 3.503085 30 C 10.761156 9.499697 8.763768 2.821337 4.821474 31 C 14.401256 13.182316 12.410043 6.442506 1.158718 32 H 2.145581 2.092183 3.114969 8.855551 16.307115 33 H 2.144345 3.227579 2.127810 6.642723 14.104943 34 H 3.952386 4.091137 3.570743 5.754519 13.085388 35 H 6.226164 5.333015 5.869400 7.741113 14.257544 36 H 6.175032 4.658855 4.145576 2.549081 9.697422 37 H 9.241418 8.880268 7.717138 3.332181 7.687867 38 H 11.177347 10.536525 9.463422 4.063951 5.616822 39 H 13.433205 12.585805 11.605114 5.807130 3.477492 40 H 12.605999 11.144337 10.552059 4.838508 3.483958 41 H 10.139806 8.737299 8.109667 2.454468 5.639452 42 H 4.200672 2.486263 2.045090 4.782475 11.975736 43 H 4.004790 3.236583 2.078591 4.666574 11.941980 11 12 13 14 15 11 C 0.000000 12 C 2.084437 0.000000 13 C 3.453467 2.515639 0.000000 14 C 4.237725 3.203302 1.543476 0.000000 15 C 3.952157 3.586316 2.540896 1.563297 0.000000 16 C 4.043191 3.696034 3.549630 2.561537 1.394291 17 C 4.429582 4.636979 4.679309 3.828358 2.392036 18 C 4.796921 5.408646 5.066557 4.355362 2.792459 19 C 4.665253 5.283159 4.387391 3.831263 2.395129 20 C 4.234388 4.445842 3.129584 2.573405 1.390431 21 C 5.580305 4.613976 2.510586 1.468524 2.417333 22 C 6.775532 5.533683 3.598685 2.560042 3.594718 23 C 8.821791 7.250452 5.670172 4.725814 5.816282 24 C 8.984308 7.651594 5.716980 4.780739 5.730662 25 C 10.335762 9.075548 7.033607 6.144004 6.998173 26 C 11.465527 10.062617 8.149830 7.277713 8.207142 27 C 12.719182 11.380237 9.382358 8.532078 9.396702 28 C 12.955132 11.800454 9.640577 8.811602 9.543919 29 C 11.972252 10.977195 8.722381 7.906698 8.531828 30 C 10.635143 9.606948 7.384517 6.537284 7.205951 31 C 14.322459 13.207098 11.011211 10.203709 10.894789 32 H 1.077018 3.123504 4.436190 5.183914 4.688830 33 H 3.141129 1.076057 2.845640 3.322474 4.000132 34 H 4.243373 3.474789 3.778441 2.786214 2.171969 35 H 5.570904 6.356619 6.137606 5.433727 3.870479 36 H 5.826134 5.203383 2.912030 2.183831 2.662874 37 H 9.667261 7.985404 6.581304 5.669855 6.774181 38 H 11.459800 9.910512 8.188080 7.323576 8.346714 39 H 13.599633 12.175475 10.260513 9.418781 10.327976 40 H 12.341193 11.502237 9.172458 8.397346 8.899926 41 H 9.906434 9.041948 6.746733 5.922040 6.466747 42 H 3.735410 3.332568 1.083584 2.172291 2.846590 43 H 4.123334 2.791412 1.088527 2.146697 3.470712 16 17 18 19 20 16 C 0.000000 17 C 1.383217 0.000000 18 C 2.426819 1.395005 0.000000 19 C 2.766457 2.370251 1.372861 0.000000 20 C 2.396520 2.732306 2.382478 1.360228 0.000000 21 C 3.540175 4.676339 4.974465 4.246738 2.979642 22 C 4.472481 5.646714 6.064586 5.451381 4.267679 23 C 6.403282 7.595960 8.191582 7.743787 6.631638 24 C 6.511703 7.599850 7.964662 7.351893 6.274554 25 C 7.810355 8.809213 9.052500 8.381430 7.380341 26 C 8.930976 9.965734 10.301852 9.698622 8.690050 27 C 10.150481 11.122284 11.366730 10.721594 9.768460 28 C 10.383725 11.254339 11.328006 10.592788 9.719229 29 C 9.443212 10.249899 10.209468 9.405237 8.572135 30 C 8.122276 8.986616 9.015267 8.227533 7.326578 31 C 11.740566 12.562996 12.574745 11.821485 10.999744 32 H 4.681333 4.777194 4.971351 4.923628 4.757697 33 H 4.033243 5.127073 6.056974 5.986681 5.063039 34 H 1.079101 2.123215 3.389754 3.843800 3.391025 35 H 3.388375 2.139210 1.084526 2.167361 3.379733 36 H 3.944283 4.863321 4.851977 3.891947 2.678764 37 H 7.254618 8.451214 9.125317 8.749271 7.655089 38 H 8.975655 10.078609 10.552808 10.035147 8.985250 39 H 11.031253 12.026953 12.331283 11.727425 10.763820 40 H 9.856150 10.565051 10.384212 9.518848 8.775199 41 H 7.454331 8.250906 8.166840 7.307643 6.443746 42 H 4.061336 5.011805 5.103531 4.177754 2.932276 43 H 4.392451 5.618053 6.104442 5.448475 4.159938 21 22 23 24 25 21 C 0.000000 22 C 1.382826 0.000000 23 C 3.793036 2.425034 0.000000 24 C 3.527406 2.222022 1.393115 0.000000 25 C 4.798575 3.597958 2.544308 1.468284 0.000000 26 C 6.015044 4.722032 3.012384 2.501617 1.397126 27 C 7.207963 5.974591 4.393094 3.767489 2.414540 28 C 7.398565 6.315926 5.202679 4.255387 2.787317 29 C 6.453386 5.531617 4.953051 3.747518 2.414461 30 C 5.091456 4.150597 3.779918 2.472142 1.397675 31 C 8.775956 7.728012 6.605694 5.683515 4.215462 32 H 6.484191 7.728417 9.833362 9.944573 11.271559 33 H 4.653199 5.332321 6.744772 7.321320 8.770745 34 H 3.867007 4.577250 6.213297 6.551022 7.915359 35 H 5.998910 7.045083 9.116409 8.856005 9.880025 36 H 1.080505 2.085884 4.455175 3.865677 4.915635 37 H 4.835817 3.483720 1.076972 2.223989 2.929049 38 H 6.196765 4.835503 2.706500 2.735156 2.157721 39 H 8.141764 6.862366 5.047390 4.641312 3.394985 40 H 6.931029 6.170198 5.894855 4.613006 3.395210 41 H 4.456862 3.756220 4.048091 2.657633 2.139977 42 H 2.695353 3.896862 6.108447 5.917589 7.108337 43 H 2.832606 3.576380 5.317499 5.502847 6.823005 26 27 28 29 30 26 C 0.000000 27 C 1.382035 0.000000 28 C 2.404001 1.397495 0.000000 29 C 2.783004 2.421319 1.397700 0.000000 30 C 2.410499 2.783389 2.404165 1.381727 0.000000 31 C 3.708796 2.445702 1.428146 2.448107 3.710288 32 H 12.435385 13.669024 13.850523 12.821032 11.501500 33 H 9.645811 10.994515 11.532418 10.818022 9.445471 34 H 8.921874 10.197370 10.571084 9.743373 8.401938 35 H 11.125218 12.142531 12.049062 10.913964 9.776241 36 H 6.239674 7.306167 7.292230 6.200654 4.906396 37 H 2.878591 4.208542 5.252181 5.286940 4.299240 38 H 1.080668 2.125146 3.377189 3.863581 3.396197 39 H 2.141969 1.080049 2.149792 3.398608 3.863415 40 H 3.863159 3.398522 2.149807 1.080178 2.141855 41 H 3.384334 3.863093 3.387746 2.141899 1.079801 42 H 8.305826 9.452756 9.564157 8.548774 7.265881 43 H 7.825876 9.078118 9.441940 8.634221 7.309169 31 32 33 34 35 31 C 0.000000 32 H 15.201164 0.000000 33 H 12.951885 4.152184 0.000000 34 H 11.955248 4.964254 3.560728 0.000000 35 H 13.251090 5.579643 7.024145 4.254082 0.000000 36 H 8.606781 6.629521 5.416629 4.505782 5.822569 37 H 6.582872 10.696238 7.375471 6.956320 10.033567 38 H 4.568866 12.464634 9.388452 8.837351 11.406340 39 H 2.663615 14.570589 11.724470 11.010617 13.108366 40 H 2.667043 13.135311 11.430801 10.256645 11.029521 41 H 4.586999 10.725035 8.990046 7.847409 8.914883 42 H 10.885325 4.574227 3.829846 4.517607 6.137536 43 H 10.816964 5.148439 2.784121 4.424753 7.181986 36 37 38 39 40 36 H 0.000000 37 H 5.529373 0.000000 38 H 6.592589 2.209888 0.000000 39 H 8.304802 4.652898 2.449317 0.000000 40 H 6.521681 6.307827 4.943704 4.288407 0.000000 41 H 4.095525 4.776710 4.284276 4.943135 2.476075 42 H 2.678931 7.081438 8.471540 10.381596 8.886865 43 H 3.385866 6.143141 7.773479 9.895090 9.165668 41 42 43 41 H 0.000000 42 H 6.528414 0.000000 43 H 6.793409 1.780319 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3366376 0.0584630 0.0557307 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.4822527770 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.4470067983 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-47478.chk" B after Tr= -0.000034 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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2997. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3108 491. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2997. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2518 1429. Error on total polarization charges = 0.00602 SCF Done: E(RPW6B95D3) = -1756.79213802 A.U. after 5 cycles NFock= 5 Conv=0.23D-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 -0.000000582 -0.000000076 -0.000000133 2 9 -0.000000993 0.000001114 0.000000375 3 9 0.000000431 -0.000000162 0.000000006 4 8 -0.000000849 -0.000000096 -0.000000221 5 1 -0.000000903 0.000000238 -0.000000075 6 7 -0.000001332 -0.000000473 -0.000000526 7 7 -0.000000527 -0.000000516 -0.000000393 8 7 -0.000000704 -0.000000583 -0.000000447 9 7 0.000000336 -0.000000098 0.000000107 10 7 0.000002026 0.000000128 0.000000495 11 6 -0.000000923 -0.000000504 -0.000000462 12 6 -0.000001185 -0.000000538 -0.000000552 13 6 -0.000000362 -0.000000580 -0.000000400 14 6 -0.000000395 -0.000000198 -0.000000145 15 6 -0.000000270 0.000000233 0.000000084 16 6 -0.000000708 0.000000487 0.000000104 17 6 -0.000000658 0.000000773 0.000000278 18 6 -0.000000211 0.000000809 0.000000366 19 6 0.000000213 0.000000614 0.000000351 20 6 0.000000156 0.000000221 0.000000159 21 6 -0.000000004 -0.000000125 -0.000000040 22 6 -0.000000039 -0.000000089 -0.000000048 23 6 -0.000000250 0.000000008 -0.000000086 24 6 0.000000242 -0.000000032 0.000000011 25 6 0.000000620 -0.000000006 0.000000113 26 6 0.000000529 0.000000006 0.000000055 27 6 0.000000890 -0.000000046 0.000000181 28 6 0.000001358 0.000000054 0.000000284 29 6 0.000001463 0.000000112 0.000000285 30 6 0.000001092 0.000000001 0.000000244 31 6 0.000001688 0.000000144 0.000000531 32 1 -0.000000913 -0.000000444 -0.000000433 33 1 -0.000001397 -0.000000542 -0.000000585 34 1 -0.000001036 0.000000520 0.000000060 35 1 -0.000000151 0.000001117 0.000000536 36 1 0.000000366 -0.000000127 -0.000000002 37 1 -0.000000420 0.000000007 -0.000000129 38 1 0.000000157 -0.000000027 0.000000020 39 1 0.000000800 0.000000015 0.000000197 40 1 0.000001804 0.000000124 0.000000458 41 1 0.000001152 0.000000050 0.000000289 42 1 -0.000000022 -0.000000686 -0.000000373 43 1 -0.000000490 -0.000000827 -0.000000538 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002026 RMS 0.000000593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000115 RMS 0.000000019 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= -5.46D-12 DEPred=-1.19D-11 R= 4.60D-01 Trust test= 4.60D-01 RLast= 8.05D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 ITU= 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 ITU= 0 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00118 0.00374 0.00562 0.00670 0.01092 Eigenvalues --- 0.01192 0.01448 0.01524 0.01620 0.01842 Eigenvalues --- 0.01854 0.01887 0.01987 0.02093 0.02122 Eigenvalues --- 0.02124 0.02156 0.02182 0.02189 0.02216 Eigenvalues --- 0.02229 0.02235 0.02254 0.02260 0.02309 Eigenvalues --- 0.02316 0.02379 0.02430 0.02508 0.02523 Eigenvalues --- 0.02589 0.03442 0.04340 0.05220 0.05444 Eigenvalues --- 0.05612 0.06220 0.06337 0.07063 0.07480 Eigenvalues --- 0.08066 0.08121 0.09301 0.12795 0.13340 Eigenvalues --- 0.15384 0.15740 0.15838 0.15917 0.15987 Eigenvalues --- 0.16002 0.16007 0.16011 0.16043 0.16127 Eigenvalues --- 0.16250 0.16658 0.19948 0.21680 0.22053 Eigenvalues --- 0.22840 0.23067 0.23343 0.23425 0.23656 Eigenvalues --- 0.23944 0.24360 0.24790 0.24909 0.24939 Eigenvalues --- 0.25208 0.25849 0.25875 0.26305 0.26692 Eigenvalues --- 0.27597 0.31336 0.33003 0.34352 0.34673 Eigenvalues --- 0.34937 0.35396 0.35500 0.35800 0.35862 Eigenvalues --- 0.35884 0.35951 0.35999 0.36098 0.36286 Eigenvalues --- 0.36454 0.36566 0.37041 0.38380 0.39857 Eigenvalues --- 0.40607 0.41202 0.41747 0.42306 0.43012 Eigenvalues --- 0.43751 0.44637 0.45067 0.46122 0.46270 Eigenvalues --- 0.46810 0.47257 0.47452 0.47828 0.49460 Eigenvalues --- 0.49959 0.51695 0.52344 0.52817 0.53536 Eigenvalues --- 0.53623 0.54434 0.54755 0.56347 0.57064 Eigenvalues --- 0.60987 0.67491 1.28703 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 160 159 158 157 156 155 154 153 152 151 RFO step: Lambda=-1.90123907D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.17850229D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000390 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34424 -0.00000 0.00000 -0.00000 -0.00000 3.34424 R2 3.19374 -0.00000 0.00000 -0.00000 -0.00000 3.19374 R3 2.53761 0.00000 0.00000 0.00000 0.00000 2.53761 R4 2.57882 -0.00000 0.00000 -0.00000 -0.00000 2.57882 R5 1.82276 -0.00000 0.00000 -0.00000 -0.00000 1.82276 R6 2.66387 0.00000 0.00000 -0.00000 -0.00000 2.66387 R7 2.56532 -0.00000 0.00000 -0.00000 -0.00000 2.56532 R8 2.48643 -0.00000 0.00000 -0.00000 -0.00000 2.48643 R9 2.55376 0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48837 0.00000 0.00000 0.00000 0.00000 2.48837 R11 2.54294 0.00000 0.00000 0.00000 0.00000 2.54294 R12 2.71707 0.00000 0.00000 0.00000 0.00000 2.71707 R13 2.52435 -0.00000 0.00000 0.00000 0.00000 2.52435 R14 2.53347 -0.00000 0.00000 -0.00000 -0.00000 2.53347 R15 2.18966 -0.00000 0.00000 -0.00000 -0.00000 2.18966 R16 2.03527 0.00000 0.00000 0.00000 0.00000 2.03527 R17 2.03345 -0.00000 0.00000 -0.00000 -0.00000 2.03345 R18 2.91675 0.00000 0.00000 0.00000 0.00000 2.91675 R19 2.04768 0.00000 0.00000 0.00000 0.00000 2.04768 R20 2.05702 0.00000 0.00000 0.00000 0.00000 2.05702 R21 2.95420 0.00000 0.00000 0.00000 0.00000 2.95420 R22 2.77511 0.00000 0.00000 0.00000 0.00000 2.77511 R23 2.63483 0.00000 0.00000 0.00000 0.00000 2.63483 R24 2.62753 0.00000 0.00000 0.00000 0.00000 2.62753 R25 2.61390 0.00000 0.00000 0.00000 0.00000 2.61390 R26 2.03921 0.00000 0.00000 0.00000 0.00000 2.03921 R27 2.63618 0.00000 0.00000 0.00000 0.00000 2.63618 R28 2.59433 0.00000 0.00000 0.00000 0.00000 2.59433 R29 2.04946 0.00000 0.00000 0.00000 0.00000 2.04946 R30 2.57046 0.00000 0.00000 0.00000 0.00000 2.57046 R31 2.61316 -0.00000 0.00000 -0.00000 -0.00000 2.61316 R32 2.04186 0.00000 0.00000 0.00000 0.00000 2.04186 R33 2.63261 -0.00000 0.00000 -0.00000 -0.00000 2.63261 R34 2.03518 -0.00000 0.00000 -0.00000 -0.00000 2.03518 R35 2.77465 -0.00000 0.00000 -0.00000 -0.00000 2.77465 R36 2.64018 -0.00000 0.00000 -0.00000 -0.00000 2.64018 R37 2.64122 -0.00000 0.00000 -0.00000 -0.00000 2.64122 R38 2.61167 0.00000 0.00000 0.00000 0.00000 2.61167 R39 2.04217 -0.00000 0.00000 -0.00000 -0.00000 2.04217 R40 2.64088 0.00000 0.00000 0.00000 0.00000 2.64088 R41 2.04100 0.00000 0.00000 0.00000 0.00000 2.04100 R42 2.64127 0.00000 0.00000 0.00000 0.00000 2.64127 R43 2.69881 0.00000 0.00000 0.00000 0.00000 2.69881 R44 2.61109 0.00000 0.00000 0.00000 0.00000 2.61109 R45 2.04124 0.00000 0.00000 0.00000 0.00000 2.04124 R46 2.04053 -0.00000 0.00000 -0.00000 -0.00000 2.04053 A1 1.55286 -0.00000 0.00000 -0.00000 -0.00000 1.55286 A2 1.89948 -0.00000 0.00000 -0.00000 -0.00000 1.89948 A3 1.78828 0.00000 0.00000 -0.00000 -0.00000 1.78828 A4 1.78391 -0.00000 0.00000 -0.00000 -0.00000 1.78391 A5 1.91521 -0.00000 0.00000 0.00000 0.00000 1.91521 A6 2.10281 -0.00000 0.00000 -0.00000 -0.00000 2.10281 A7 2.25650 0.00000 0.00000 0.00000 0.00000 2.25650 A8 1.95894 -0.00000 0.00000 -0.00000 -0.00000 1.95894 A9 2.01197 0.00000 0.00000 0.00000 0.00000 2.01197 A10 2.15007 0.00000 0.00000 0.00000 0.00000 2.15007 A11 2.12112 -0.00000 0.00000 -0.00000 -0.00000 2.12112 A12 1.92524 0.00000 0.00000 0.00000 0.00000 1.92524 A13 2.21875 0.00000 0.00000 -0.00000 -0.00000 2.21875 A14 2.13919 -0.00000 0.00000 0.00000 0.00000 2.13919 A15 1.93450 -0.00000 0.00000 -0.00000 -0.00000 1.93450 A16 1.87756 0.00000 0.00000 0.00000 0.00000 1.87756 A17 1.91910 0.00000 0.00000 0.00000 0.00000 1.91910 A18 1.92570 0.00000 0.00000 -0.00000 -0.00000 1.92570 A19 1.88581 -0.00000 0.00000 -0.00000 -0.00000 1.88581 A20 1.92151 0.00000 0.00000 0.00000 0.00000 1.92151 A21 1.83263 0.00000 0.00000 0.00000 0.00000 1.83263 A22 1.94308 0.00000 0.00000 0.00000 0.00000 1.94308 A23 1.95931 -0.00000 0.00000 0.00000 0.00000 1.95931 A24 1.91532 -0.00000 0.00000 -0.00000 -0.00000 1.91532 A25 1.97051 0.00000 0.00000 -0.00000 -0.00000 1.97051 A26 1.84494 0.00000 0.00000 0.00000 0.00000 1.84494 A27 2.09276 0.00000 0.00000 -0.00000 -0.00000 2.09276 A28 2.11351 -0.00000 0.00000 0.00000 0.00000 2.11351 A29 2.07288 0.00000 0.00000 0.00000 0.00000 2.07288 A30 2.07531 0.00000 0.00000 -0.00000 -0.00000 2.07531 A31 2.13493 -0.00000 0.00000 0.00000 0.00000 2.13493 A32 2.07045 0.00000 0.00000 0.00000 0.00000 2.07045 A33 2.06678 0.00000 0.00000 0.00000 0.00000 2.06678 A34 2.08972 0.00000 0.00000 0.00000 0.00000 2.08972 A35 2.12474 -0.00000 0.00000 -0.00000 -0.00000 2.12474 A36 2.05626 0.00000 0.00000 0.00000 0.00000 2.05626 A37 2.07205 -0.00000 0.00000 -0.00000 -0.00000 2.07205 A38 2.15264 -0.00000 0.00000 -0.00000 -0.00000 2.15264 A39 2.11738 -0.00000 0.00000 -0.00000 -0.00000 2.11738 A40 2.05698 -0.00000 0.00000 -0.00000 -0.00000 2.05698 A41 2.11133 0.00000 0.00000 -0.00000 -0.00000 2.11133 A42 2.11337 0.00000 0.00000 0.00000 0.00000 2.11337 A43 2.22921 -0.00000 0.00000 -0.00000 -0.00000 2.22921 A44 2.04357 0.00000 0.00000 -0.00000 -0.00000 2.04357 A45 2.01020 0.00000 0.00000 0.00000 0.00000 2.01020 A46 1.96628 0.00000 0.00000 0.00000 0.00000 1.96628 A47 2.19193 -0.00000 0.00000 -0.00000 -0.00000 2.19193 A48 2.12377 0.00000 0.00000 0.00000 0.00000 2.12377 A49 1.94758 0.00000 0.00000 0.00000 0.00000 1.94758 A50 2.10236 -0.00000 0.00000 0.00000 0.00000 2.10236 A51 2.23321 -0.00000 0.00000 -0.00000 -0.00000 2.23321 A52 1.99908 0.00000 0.00000 0.00000 0.00000 1.99908 A53 2.09328 0.00000 0.00000 0.00000 0.00000 2.09328 A54 2.19076 -0.00000 0.00000 -0.00000 -0.00000 2.19076 A55 2.12246 -0.00000 0.00000 -0.00000 -0.00000 2.12246 A56 2.08037 0.00000 0.00000 0.00000 0.00000 2.08037 A57 2.08036 0.00000 0.00000 0.00000 0.00000 2.08036 A58 2.10554 0.00000 0.00000 0.00000 0.00000 2.10554 A59 2.10442 0.00000 0.00000 -0.00000 -0.00000 2.10442 A60 2.07321 -0.00000 0.00000 0.00000 0.00000 2.07321 A61 2.08986 -0.00000 0.00000 -0.00000 -0.00000 2.08986 A62 2.10170 0.00000 0.00000 0.00000 0.00000 2.10170 A63 2.09162 -0.00000 0.00000 -0.00000 -0.00000 2.09162 A64 2.09527 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D9 3.13865 0.00000 0.00000 0.00000 0.00000 3.13865 D10 -0.01312 -0.00000 0.00000 -0.00000 -0.00000 -0.01312 D11 3.13016 -0.00000 0.00000 -0.00000 -0.00000 3.13016 D12 -0.01427 -0.00000 0.00000 -0.00000 -0.00000 -0.01427 D13 -3.02741 -0.00000 0.00000 -0.00000 -0.00000 -3.02741 D14 0.00631 0.00000 0.00000 -0.00000 -0.00000 0.00631 D15 -3.12838 0.00000 0.00000 0.00000 0.00000 -3.12838 D16 0.01816 0.00000 0.00000 0.00000 0.00000 0.01816 D17 -3.12503 0.00000 0.00000 0.00000 0.00000 -3.12503 D18 3.01664 0.00000 0.00000 0.00000 0.00000 3.01664 D19 -0.12655 0.00000 0.00000 0.00000 0.00000 -0.12655 D20 1.74106 0.00000 0.00000 0.00000 0.00000 1.74106 D21 -0.36561 0.00000 0.00000 0.00000 0.00000 -0.36561 D22 -2.45820 -0.00000 0.00000 0.00000 0.00000 -2.45820 D23 -1.24411 0.00000 0.00000 0.00000 0.00000 -1.24411 D24 2.93240 0.00000 0.00000 0.00000 0.00000 2.93240 D25 0.83981 -0.00000 0.00000 0.00000 0.00000 0.83981 D26 0.00822 0.00000 0.00000 0.00000 0.00000 0.00822 D27 -3.08352 0.00000 0.00000 0.00000 0.00000 -3.08352 D28 -0.01022 -0.00000 0.00000 -0.00000 -0.00000 -0.01022 D29 -3.14069 -0.00000 0.00000 0.00000 0.00000 -3.14069 D30 1.21083 0.00000 0.00000 -0.00000 -0.00000 1.21083 D31 -0.87924 -0.00000 0.00000 -0.00000 -0.00000 -0.87924 D32 -2.93236 0.00000 0.00000 -0.00000 -0.00000 -2.93236 D33 -2.99446 -0.00000 0.00000 -0.00000 -0.00000 -2.99446 D34 1.19865 -0.00000 0.00000 -0.00000 -0.00000 1.19865 D35 -0.85447 0.00000 0.00000 -0.00000 -0.00000 -0.85447 D36 -0.89297 -0.00000 0.00000 -0.00000 -0.00000 -0.89297 D37 -2.98304 -0.00000 0.00000 -0.00000 -0.00000 -2.98304 D38 1.24702 0.00000 0.00000 -0.00000 -0.00000 1.24702 D39 -0.07081 0.00000 0.00000 0.00000 0.00000 -0.07081 D40 -3.11477 0.00000 0.00000 0.00000 0.00000 -3.11477 D41 1.95042 0.00000 0.00000 0.00000 0.00000 1.95042 D42 -1.09354 0.00000 0.00000 0.00000 0.00000 -1.09354 D43 -2.20289 -0.00000 0.00000 -0.00000 -0.00000 -2.20289 D44 1.03634 -0.00000 0.00000 -0.00000 -0.00000 1.03634 D45 0.08882 0.00000 0.00000 0.00000 0.00000 0.08882 D46 -3.02962 0.00000 0.00000 0.00000 0.00000 -3.02962 D47 -1.97871 -0.00000 0.00000 0.00000 0.00000 -1.97871 D48 1.18604 -0.00000 0.00000 0.00000 0.00000 1.18604 D49 2.21044 0.00000 0.00000 0.00000 0.00000 2.21044 D50 -0.90800 0.00000 0.00000 0.00000 0.00000 -0.90800 D51 -3.07612 0.00000 0.00000 -0.00000 -0.00000 -3.07612 D52 -0.01163 0.00000 0.00000 -0.00000 -0.00000 -0.01163 D53 -0.02989 -0.00000 0.00000 0.00000 0.00000 -0.02989 D54 3.03459 -0.00000 0.00000 0.00000 0.00000 3.03459 D55 0.05172 -0.00000 0.00000 -0.00000 -0.00000 0.05172 D56 3.13505 0.00000 0.00000 -0.00000 -0.00000 3.13505 D57 -2.99332 0.00000 0.00000 -0.00000 -0.00000 -2.99332 D58 0.09000 0.00000 0.00000 -0.00000 -0.00000 0.09000 D59 3.13999 -0.00000 0.00000 -0.00000 -0.00000 3.13999 D60 -0.06866 0.00000 0.00000 0.00000 0.00000 -0.06866 D61 0.07263 -0.00000 0.00000 -0.00000 -0.00000 0.07263 D62 -3.13603 0.00000 0.00000 0.00000 0.00000 -3.13603 D63 -3.10264 0.00000 0.00000 -0.00000 -0.00000 -3.10264 D64 0.10828 0.00000 0.00000 -0.00000 -0.00000 0.10828 D65 0.10687 -0.00000 0.00000 -0.00000 -0.00000 0.10687 D66 -2.96539 -0.00000 0.00000 -0.00000 -0.00000 -2.96539 D67 -0.04617 0.00000 0.00000 0.00000 0.00000 -0.04617 D68 3.02264 0.00000 0.00000 0.00000 0.00000 3.02264 D69 3.03001 -0.00000 0.00000 0.00000 0.00000 3.03001 D70 -0.05150 -0.00000 0.00000 -0.00000 -0.00000 -0.05150 D71 0.09394 0.00000 0.00000 -0.00000 -0.00000 0.09394 D72 -3.10423 -0.00000 0.00000 -0.00000 -0.00000 -3.10423 D73 -3.07043 0.00000 0.00000 0.00000 0.00000 -3.07043 D74 0.01459 0.00000 0.00000 -0.00000 -0.00000 0.01459 D75 0.00762 -0.00000 0.00000 0.00000 0.00000 0.00762 D76 3.13738 0.00000 0.00000 -0.00000 -0.00000 3.13738 D77 -3.12421 0.00000 0.00000 0.00000 0.00000 -3.12421 D78 0.00554 0.00000 0.00000 0.00000 0.00000 0.00554 D79 -3.06109 0.00000 0.00000 0.00001 0.00001 -3.06109 D80 0.08035 0.00000 0.00000 0.00001 0.00001 0.08035 D81 0.09293 0.00000 0.00000 0.00001 0.00001 0.09293 D82 -3.04882 0.00000 0.00000 0.00001 0.00001 -3.04881 D83 -3.13844 -0.00000 0.00000 0.00000 0.00000 -3.13844 D84 0.01037 0.00000 0.00000 0.00000 0.00000 0.01037 D85 0.00330 -0.00000 0.00000 0.00000 0.00000 0.00330 D86 -3.13107 0.00000 0.00000 0.00000 0.00000 -3.13107 D87 3.13867 -0.00000 0.00000 -0.00000 -0.00000 3.13867 D88 -0.00176 0.00000 0.00000 -0.00000 -0.00000 -0.00176 D89 -0.00307 -0.00000 0.00000 -0.00000 -0.00000 -0.00307 D90 3.13969 0.00000 0.00000 -0.00000 -0.00000 3.13969 D91 -0.00119 0.00000 0.00000 -0.00000 -0.00000 -0.00119 D92 -3.14033 0.00000 0.00000 0.00000 0.00000 -3.14033 D93 3.13331 -0.00000 0.00000 -0.00000 -0.00000 3.13331 D94 -0.00582 -0.00000 0.00000 -0.00000 -0.00000 -0.00583 D95 -0.00119 -0.00000 0.00000 -0.00000 -0.00000 -0.00119 D96 3.14154 -0.00000 0.00000 0.00000 0.00000 3.14154 D97 3.13796 -0.00000 0.00000 -0.00000 -0.00000 3.13796 D98 -0.00250 -0.00000 0.00000 -0.00000 -0.00000 -0.00250 D99 0.00142 -0.00000 0.00000 0.00000 0.00000 0.00142 D100 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14100 D101 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D102 -0.00054 -0.00000 0.00000 -0.00000 -0.00000 -0.00054 D103 0.00073 0.00000 0.00000 0.00000 0.00000 0.00073 D104 3.14114 -0.00000 0.00000 0.00000 0.00000 3.14114 D105 -3.14003 0.00000 0.00000 0.00000 0.00000 -3.14003 D106 0.00038 -0.00000 0.00000 0.00000 0.00000 0.00038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000024 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-2.182846D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230428 5.330084 7.763598 2 9 0 -0.203583 7.355421 1.467821 3 9 0 3.054928 10.102381 4.835539 4 8 0 2.795750 5.892482 5.092402 5 1 0 1.848590 5.713659 5.056491 6 7 0 4.825377 6.250016 1.486282 7 7 0 4.794776 8.246450 2.543001 8 7 0 4.713263 7.233247 3.433529 9 7 0 1.924308 7.702738 8.770838 10 7 0 -0.168177 9.200037 15.905340 11 6 0 4.864254 7.603943 1.395706 12 6 0 4.719673 6.055157 2.783236 13 6 0 4.478087 7.503273 4.826038 14 6 0 2.992695 7.285281 5.184378 15 6 0 2.086294 8.055937 4.170266 16 6 0 1.291248 7.347089 3.270552 17 6 0 0.557311 8.048026 2.330705 18 6 0 0.529593 9.442636 2.312423 19 6 0 1.357709 10.111251 3.179560 20 6 0 2.140995 9.441471 4.067297 21 6 0 2.641614 7.810411 6.510102 22 6 0 2.259320 7.094469 7.629693 23 6 0 1.765553 5.490817 9.380488 24 6 0 1.654982 6.829082 9.751420 25 6 0 1.266453 7.316553 11.080808 26 6 0 1.070439 6.442315 12.152838 27 6 0 0.701215 6.922704 13.394981 28 6 0 0.523251 8.296112 13.582258 29 6 0 0.719734 9.179049 12.516715 30 6 0 1.088528 8.688660 11.278700 31 6 0 0.141664 8.795879 14.864532 32 1 0 4.952235 8.129958 0.460007 33 1 0 4.647791 5.110999 3.294408 34 1 0 1.281014 6.268617 3.235139 35 1 0 -0.185331 9.941254 1.667085 36 1 0 2.660964 8.883477 6.635186 37 1 0 1.585635 4.618593 9.986066 38 1 0 1.211370 5.378262 12.027251 39 1 0 0.551768 6.243773 14.221555 40 1 0 0.581667 10.239936 12.665848 41 1 0 1.242889 9.360579 10.447636 42 1 0 4.763423 8.531826 5.012633 43 1 0 5.075303 6.832101 5.440654 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.047213 0.000000 3 F 5.659342 5.431870 0.000000 4 O 2.787682 4.926842 4.225684 0.000000 5 H 2.760681 4.448073 4.556858 0.964561 0.000000 6 N 6.854542 5.149048 5.403030 4.153471 4.679245 7 N 6.506590 5.189752 3.424512 4.004587 4.627383 8 N 5.341910 5.296632 3.598283 2.868164 3.626224 9 N 2.595714 7.614631 4.745858 4.191340 4.214089 10 N 9.328334 14.554925 11.564736 11.689501 11.572369 11 C 7.256550 5.074439 4.620422 4.568738 5.105756 12 C 5.614809 5.259225 4.833564 3.010015 3.677965 13 C 4.289987 5.763464 2.963247 2.344325 3.189057 14 C 3.325090 4.902439 2.839298 1.409658 1.948159 15 C 4.512548 3.610743 2.359825 2.456462 2.515585 16 C 5.013764 2.341886 3.626484 2.774625 2.483606 17 C 6.301021 1.342844 4.090558 4.157398 3.813998 18 C 7.037133 2.367988 3.630247 5.046518 4.814035 19 C 6.680913 3.600317 2.371265 4.850251 4.806521 20 C 5.529389 4.075037 1.364651 3.751648 3.867892 21 C 2.809333 5.807475 2.868469 2.389997 2.671749 22 C 1.769695 6.640983 4.181845 2.858387 2.949018 23 C 1.690052 8.364481 6.601937 4.428355 4.330532 24 C 2.555302 8.505840 6.069615 4.887231 4.829494 25 C 3.984870 9.724816 7.068442 6.342534 6.261035 26 C 4.674191 10.799374 8.418856 7.288949 7.175974 27 C 6.048752 11.969255 9.429441 8.624457 8.503451 28 C 6.750451 12.172624 9.283162 9.111496 9.006348 29 C 6.299909 11.236378 8.081221 8.380441 8.302903 30 C 4.993988 9.985011 6.883289 7.000251 6.938604 31 C 8.173000 13.478353 10.524959 10.534155 10.421677 32 H 8.281907 5.310184 5.160960 5.578155 6.049693 33 H 5.085795 5.648865 5.461336 2.696953 3.362092 34 H 4.721141 2.551192 4.517277 2.425970 1.986818 35 H 8.016624 2.593563 4.534792 6.083765 5.787700 36 H 3.753036 6.102642 2.208996 3.368145 3.633177 37 H 2.421020 9.124255 7.665421 5.199531 5.056583 38 H 4.384009 10.835720 8.799814 7.132098 7.007856 39 H 6.734830 12.824354 10.452366 9.407460 9.271525 40 H 7.131417 11.590205 8.212775 9.008863 8.943970 41 H 4.942083 9.313969 5.943853 6.566400 6.536922 42 H 4.922908 6.214561 2.327437 3.293059 4.054656 43 H 3.968053 6.627511 3.891377 2.490086 3.436593 6 7 8 9 10 6 N 0.000000 7 N 2.259058 0.000000 8 N 2.184281 1.351394 0.000000 9 N 7.974419 6.879038 6.040328 0.000000 10 N 15.541797 14.286089 13.536721 7.584294 0.000000 11 C 1.357510 1.316787 2.076760 7.940127 15.440283 12 C 1.315764 2.205701 1.345666 6.810284 14.351689 13 C 3.584025 2.421747 1.437812 4.703512 12.133331 14 C 4.255163 3.338894 2.455308 3.765424 11.340037 15 C 4.238833 3.165464 2.849662 4.616953 12.004315 16 C 4.108194 3.689565 3.427785 5.548008 12.853062 17 C 4.707683 4.247417 4.376303 6.592664 13.642734 18 C 5.415634 4.435742 4.862240 6.832540 13.612977 19 C 5.459034 3.961832 4.427996 6.114275 12.849284 20 C 4.904379 3.285438 3.448837 5.019307 12.063574 21 C 5.695825 4.534768 3.753685 2.374247 9.904367 22 C 6.711129 5.799140 4.863012 1.335828 8.877640 23 C 8.500435 7.970002 6.862316 2.299885 7.750569 24 C 8.871259 7.989277 7.030803 1.340654 6.842227 25 C 10.288750 9.284822 8.388583 2.432668 5.374178 26 C 11.309817 10.463009 9.482726 3.708865 4.818763 27 C 12.620552 11.673689 10.743533 4.846350 3.499142 28 C 13.000286 11.836959 11.030983 5.046268 2.586864 29 C 12.128726 10.814374 10.111315 4.202629 3.503085 30 C 10.761157 9.499698 8.763769 2.821337 4.821474 31 C 14.401256 13.182316 12.410044 6.442506 1.158718 32 H 2.145581 2.092183 3.114969 8.855551 16.307116 33 H 2.144345 3.227579 2.127810 6.642722 14.104942 34 H 3.952386 4.091137 3.570743 5.754519 13.085388 35 H 6.226164 5.333015 5.869399 7.741114 14.257546 36 H 6.175032 4.658855 4.145576 2.549081 9.697423 37 H 9.241418 8.880267 7.717138 3.332180 7.687866 38 H 11.177345 10.536522 9.463418 4.063951 5.616822 39 H 13.433204 12.585804 11.605111 5.807130 3.477492 40 H 12.606000 11.144339 10.552061 4.838508 3.483959 41 H 10.139807 8.737301 8.109669 2.454469 5.639452 42 H 4.200672 2.486263 2.045090 4.782475 11.975736 43 H 4.004790 3.236583 2.078591 4.666573 11.941979 11 12 13 14 15 11 C 0.000000 12 C 2.084437 0.000000 13 C 3.453467 2.515639 0.000000 14 C 4.237725 3.203301 1.543477 0.000000 15 C 3.952157 3.586316 2.540896 1.563297 0.000000 16 C 4.043191 3.696034 3.549630 2.561537 1.394291 17 C 4.429582 4.636979 4.679309 3.828358 2.392036 18 C 4.796921 5.408646 5.066557 4.355362 2.792459 19 C 4.665253 5.283159 4.387390 3.831263 2.395129 20 C 4.234388 4.445842 3.129584 2.573405 1.390431 21 C 5.580305 4.613976 2.510586 1.468524 2.417333 22 C 6.775532 5.533683 3.598685 2.560042 3.594718 23 C 8.821791 7.250451 5.670171 4.725814 5.816282 24 C 8.984308 7.651593 5.716979 4.780739 5.730662 25 C 10.335761 9.075547 7.033606 6.144004 6.998173 26 C 11.465526 10.062616 8.149828 7.277712 8.207143 27 C 12.719181 11.380236 9.382356 8.532077 9.396703 28 C 12.955132 11.800454 9.640577 8.811602 9.543919 29 C 11.972253 10.977196 8.722383 7.906698 8.531828 30 C 10.635144 9.606949 7.384518 6.537285 7.205950 31 C 14.322459 13.207098 11.011211 10.203709 10.894789 32 H 1.077018 3.123504 4.436190 5.183914 4.688830 33 H 3.141129 1.076057 2.845640 3.322474 4.000132 34 H 4.243373 3.474789 3.778441 2.786214 2.171969 35 H 5.570904 6.356619 6.137606 5.433727 3.870479 36 H 5.826134 5.203383 2.912030 2.183831 2.662874 37 H 9.667261 7.985404 6.581303 5.669854 6.774181 38 H 11.459798 9.910509 8.188076 7.323575 8.346716 39 H 13.599632 12.175473 10.260510 9.418781 10.327978 40 H 12.341195 11.502238 9.172461 8.397347 8.899925 41 H 9.906436 9.041950 6.746737 5.922041 6.466745 42 H 3.735410 3.332568 1.083584 2.172291 2.846590 43 H 4.123334 2.791412 1.088527 2.146697 3.470712 16 17 18 19 20 16 C 0.000000 17 C 1.383217 0.000000 18 C 2.426819 1.395005 0.000000 19 C 2.766458 2.370251 1.372861 0.000000 20 C 2.396520 2.732306 2.382478 1.360228 0.000000 21 C 3.540175 4.676339 4.974465 4.246738 2.979642 22 C 4.472481 5.646715 6.064587 5.451381 4.267679 23 C 6.403283 7.595961 8.191582 7.743788 6.631638 24 C 6.511703 7.599850 7.964662 7.351894 6.274555 25 C 7.810355 8.809214 9.052501 8.381431 7.380341 26 C 8.930978 9.965737 10.301854 9.698624 8.690051 27 C 10.150483 11.122287 11.366732 10.721596 9.768461 28 C 10.383725 11.254340 11.328007 10.592789 9.719230 29 C 9.443211 10.249898 10.209467 9.405236 8.572136 30 C 8.122275 8.986614 9.015266 8.227533 7.326578 31 C 11.740567 12.562997 12.574746 11.821486 10.999745 32 H 4.681333 4.777194 4.971351 4.923628 4.757697 33 H 4.033243 5.127074 6.056974 5.986681 5.063039 34 H 1.079101 2.123215 3.389754 3.843800 3.391025 35 H 3.388375 2.139210 1.084526 2.167361 3.379733 36 H 3.944283 4.863321 4.851977 3.891947 2.678764 37 H 7.254618 8.451214 9.125318 8.749272 7.655090 38 H 8.975658 10.078614 10.552812 10.035150 8.985251 39 H 11.031255 12.026956 12.331287 11.727428 10.763822 40 H 9.856148 10.565048 10.384209 9.518847 8.775199 41 H 7.454328 8.250902 8.166836 7.307641 6.443746 42 H 4.061336 5.011805 5.103531 4.177754 2.932276 43 H 4.392452 5.618053 6.104441 5.448474 4.159938 21 22 23 24 25 21 C 0.000000 22 C 1.382826 0.000000 23 C 3.793036 2.425034 0.000000 24 C 3.527406 2.222022 1.393115 0.000000 25 C 4.798575 3.597958 2.544308 1.468283 0.000000 26 C 6.015043 4.722031 3.012384 2.501617 1.397126 27 C 7.207963 5.974591 4.393093 3.767489 2.414540 28 C 7.398565 6.315926 5.202679 4.255386 2.787317 29 C 6.453386 5.531617 4.953051 3.747518 2.414461 30 C 5.091456 4.150597 3.779917 2.472142 1.397675 31 C 8.775956 7.728012 6.605694 5.683515 4.215462 32 H 6.484191 7.728417 9.833362 9.944573 11.271559 33 H 4.653199 5.332321 6.744771 7.321320 8.770744 34 H 3.867007 4.577250 6.213298 6.551022 7.915359 35 H 5.998910 7.045084 9.116410 8.856006 9.880026 36 H 1.080505 2.085884 4.455175 3.865677 4.915635 37 H 4.835816 3.483720 1.076972 2.223989 2.929048 38 H 6.196764 4.835502 2.706500 2.735156 2.157721 39 H 8.141764 6.862366 5.047390 4.641311 3.394985 40 H 6.931030 6.170198 5.894854 4.613006 3.395210 41 H 4.456862 3.756220 4.048091 2.657633 2.139977 42 H 2.695353 3.896861 6.108447 5.917588 7.108336 43 H 2.832606 3.576379 5.317498 5.502846 6.823004 26 27 28 29 30 26 C 0.000000 27 C 1.382035 0.000000 28 C 2.404001 1.397495 0.000000 29 C 2.783004 2.421319 1.397700 0.000000 30 C 2.410499 2.783389 2.404165 1.381727 0.000000 31 C 3.708796 2.445703 1.428146 2.448107 3.710288 32 H 12.435384 13.669023 13.850523 12.821033 11.501501 33 H 9.645809 10.994513 11.532417 10.818023 9.445472 34 H 8.921876 10.197372 10.571084 9.743372 8.401937 35 H 11.125221 12.142535 12.049064 10.913962 9.776240 36 H 6.239673 7.306167 7.292231 6.200655 4.906397 37 H 2.878591 4.208542 5.252181 5.286939 4.299239 38 H 1.080668 2.125146 3.377189 3.863581 3.396197 39 H 2.141969 1.080049 2.149792 3.398608 3.863415 40 H 3.863159 3.398522 2.149807 1.080178 2.141855 41 H 3.384334 3.863093 3.387746 2.141899 1.079801 42 H 8.305824 9.452754 9.564157 8.548776 7.265883 43 H 7.825873 9.078115 9.441940 8.634222 7.309171 31 32 33 34 35 31 C 0.000000 32 H 15.201165 0.000000 33 H 12.951884 4.152184 0.000000 34 H 11.955248 4.964254 3.560728 0.000000 35 H 13.251092 5.579642 7.024144 4.254083 0.000000 36 H 8.606781 6.629521 5.416629 4.505782 5.822569 37 H 6.582872 10.696237 7.375470 6.956320 10.033568 38 H 4.568866 12.464632 9.388449 8.837354 11.406346 39 H 2.663615 14.570587 11.724467 11.010620 13.108371 40 H 2.667043 13.135312 11.430803 10.256643 11.029519 41 H 4.586999 10.725037 8.990048 7.847407 8.914879 42 H 10.885325 4.574227 3.829846 4.517607 6.137536 43 H 10.816964 5.148439 2.784121 4.424753 7.181986 36 37 38 39 40 36 H 0.000000 37 H 5.529373 0.000000 38 H 6.592588 2.209889 0.000000 39 H 8.304802 4.652898 2.449317 0.000000 40 H 6.521682 6.307826 4.943704 4.288407 0.000000 41 H 4.095526 4.776709 4.284276 4.943136 2.476075 42 H 2.678931 7.081438 8.471535 10.381593 8.886868 43 H 3.385866 6.143140 7.773474 9.895086 9.165672 41 42 43 41 H 0.000000 42 H 6.528418 0.000000 43 H 6.793414 1.780319 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3366376 0.0584630 0.0557307 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.4822529204 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.4470069414 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-47478.chk" B after Tr= -0.000006 0.000003 -0.000002 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1484. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 1198 771. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1484. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3215 1114. Error on total polarization charges = 0.00602 SCF Done: E(RPW6B95D3) = -1756.79213802 A.U. after 2 cycles NFock= 2 Conv=0.64D-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 -0.000000617 -0.000000097 -0.000000035 2 9 -0.000000990 0.000001111 0.000000373 3 9 0.000000453 -0.000000123 0.000000031 4 8 -0.000000835 -0.000000079 -0.000000215 5 1 -0.000000906 0.000000234 -0.000000076 6 7 -0.000001353 -0.000000475 -0.000000529 7 7 -0.000000514 -0.000000512 -0.000000399 8 7 -0.000000715 -0.000000595 -0.000000425 9 7 0.000000321 -0.000000207 0.000000149 10 7 0.000002033 0.000000119 0.000000472 11 6 -0.000000917 -0.000000501 -0.000000467 12 6 -0.000001164 -0.000000540 -0.000000550 13 6 -0.000000370 -0.000000599 -0.000000395 14 6 -0.000000405 -0.000000187 -0.000000150 15 6 -0.000000246 0.000000114 0.000000128 16 6 -0.000000695 0.000000520 0.000000107 17 6 -0.000000677 0.000000724 0.000000266 18 6 -0.000000285 0.000000636 0.000000292 19 6 0.000000192 0.000001017 0.000000323 20 6 0.000000222 0.000000058 0.000000229 21 6 -0.000000020 -0.000000143 -0.000000013 22 6 -0.000000035 -0.000000038 -0.000000019 23 6 -0.000000240 0.000000066 -0.000000120 24 6 0.000000254 -0.000000017 -0.000000055 25 6 0.000000623 -0.000000037 0.000000121 26 6 0.000000543 0.000000042 -0.000000025 27 6 0.000000905 -0.000000155 0.000000146 28 6 0.000001369 0.000000034 0.000000252 29 6 0.000001482 0.000000179 0.000000206 30 6 0.000001107 -0.000000067 0.000000217 31 6 0.000001649 0.000000196 0.000000665 32 1 -0.000000913 -0.000000439 -0.000000442 33 1 -0.000001395 -0.000000541 -0.000000584 34 1 -0.000001037 0.000000524 0.000000059 35 1 -0.000000163 0.000001145 0.000000523 36 1 0.000000365 -0.000000141 -0.000000007 37 1 -0.000000403 0.000000064 -0.000000175 38 1 0.000000138 0.000000007 0.000000037 39 1 0.000000786 0.000000021 0.000000213 40 1 0.000001807 0.000000137 0.000000477 41 1 0.000001155 0.000000049 0.000000315 42 1 -0.000000018 -0.000000680 -0.000000374 43 1 -0.000000491 -0.000000820 -0.000000547 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002033 RMS 0.000000598 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 0.000000050 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 Trust test= 0.00D+00 RLast= 1.28D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= 0 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= 0 0 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00118 0.00374 0.00562 0.00670 0.01092 Eigenvalues --- 0.01192 0.01448 0.01524 0.01620 0.01842 Eigenvalues --- 0.01854 0.01887 0.01987 0.02093 0.02122 Eigenvalues --- 0.02124 0.02156 0.02182 0.02189 0.02216 Eigenvalues --- 0.02229 0.02235 0.02254 0.02260 0.02309 Eigenvalues --- 0.02316 0.02379 0.02430 0.02508 0.02523 Eigenvalues --- 0.02589 0.03442 0.04340 0.05220 0.05444 Eigenvalues --- 0.05612 0.06220 0.06337 0.07063 0.07480 Eigenvalues --- 0.08066 0.08121 0.09301 0.12795 0.13340 Eigenvalues --- 0.15384 0.15740 0.15838 0.15917 0.15987 Eigenvalues --- 0.16002 0.16007 0.16011 0.16043 0.16127 Eigenvalues --- 0.16250 0.16658 0.19948 0.21680 0.22053 Eigenvalues --- 0.22840 0.23067 0.23343 0.23425 0.23656 Eigenvalues --- 0.23944 0.24360 0.24790 0.24909 0.24939 Eigenvalues --- 0.25208 0.25849 0.25875 0.26305 0.26692 Eigenvalues --- 0.27597 0.31336 0.33003 0.34352 0.34673 Eigenvalues --- 0.34937 0.35396 0.35500 0.35800 0.35862 Eigenvalues --- 0.35884 0.35951 0.35999 0.36098 0.36286 Eigenvalues --- 0.36454 0.36566 0.37041 0.38380 0.39857 Eigenvalues --- 0.40607 0.41202 0.41747 0.42306 0.43012 Eigenvalues --- 0.43751 0.44637 0.45067 0.46122 0.46270 Eigenvalues --- 0.46810 0.47257 0.47452 0.47828 0.49460 Eigenvalues --- 0.49959 0.51695 0.52344 0.52817 0.53536 Eigenvalues --- 0.53623 0.54434 0.54755 0.56347 0.57064 Eigenvalues --- 0.60987 0.67491 1.28703 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 161 160 159 158 157 156 155 154 153 152 RFO step: Lambda=-1.52334132D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.17850229D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001623 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34424 -0.00000 0.00000 -0.00000 -0.00000 3.34424 R2 3.19374 -0.00000 0.00000 -0.00000 -0.00000 3.19374 R3 2.53761 0.00000 0.00000 0.00000 0.00000 2.53761 R4 2.57882 0.00000 0.00000 0.00000 0.00000 2.57882 R5 1.82276 -0.00000 0.00000 -0.00000 -0.00000 1.82276 R6 2.66387 -0.00000 0.00000 0.00000 0.00000 2.66387 R7 2.56532 0.00000 0.00000 -0.00000 -0.00000 2.56532 R8 2.48643 -0.00000 0.00000 0.00000 0.00000 2.48643 R9 2.55376 0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48837 0.00000 0.00000 0.00000 0.00000 2.48837 R11 2.54294 0.00000 0.00000 -0.00000 -0.00000 2.54294 R12 2.71707 0.00000 0.00000 0.00000 0.00000 2.71707 R13 2.52435 -0.00000 0.00000 -0.00000 -0.00000 2.52435 R14 2.53347 -0.00000 0.00000 -0.00000 -0.00000 2.53347 R15 2.18966 -0.00000 0.00000 -0.00000 -0.00000 2.18966 R16 2.03527 0.00000 0.00000 0.00000 0.00000 2.03527 R17 2.03345 -0.00000 0.00000 -0.00000 -0.00000 2.03345 R18 2.91675 0.00000 0.00000 -0.00000 -0.00000 2.91675 R19 2.04768 0.00000 0.00000 0.00000 0.00000 2.04768 R20 2.05702 -0.00000 0.00000 -0.00000 -0.00000 2.05702 R21 2.95420 0.00000 0.00000 -0.00000 -0.00000 2.95420 R22 2.77511 -0.00000 0.00000 0.00000 0.00000 2.77511 R23 2.63483 0.00000 0.00000 0.00000 0.00000 2.63483 R24 2.62753 0.00000 0.00000 0.00000 0.00000 2.62753 R25 2.61390 0.00000 0.00000 0.00000 0.00000 2.61390 R26 2.03921 0.00000 0.00000 0.00000 0.00000 2.03921 R27 2.63618 0.00000 0.00000 0.00000 0.00000 2.63618 R28 2.59433 0.00000 0.00000 0.00000 0.00000 2.59433 R29 2.04946 0.00000 0.00000 0.00000 0.00000 2.04946 R30 2.57046 0.00000 0.00000 0.00000 0.00000 2.57046 R31 2.61316 -0.00000 0.00000 -0.00000 -0.00000 2.61316 R32 2.04186 -0.00000 0.00000 -0.00000 -0.00000 2.04186 R33 2.63261 -0.00000 0.00000 -0.00000 -0.00000 2.63261 R34 2.03518 -0.00000 0.00000 -0.00000 -0.00000 2.03518 R35 2.77465 -0.00000 0.00000 -0.00000 -0.00000 2.77465 R36 2.64018 -0.00000 0.00000 -0.00000 -0.00000 2.64018 R37 2.64122 -0.00000 0.00000 -0.00000 -0.00000 2.64122 R38 2.61167 -0.00000 0.00000 -0.00000 -0.00000 2.61167 R39 2.04217 -0.00000 0.00000 -0.00000 -0.00000 2.04217 R40 2.64088 0.00000 0.00000 0.00000 0.00000 2.64088 R41 2.04100 0.00000 0.00000 0.00000 0.00000 2.04100 R42 2.64127 0.00000 0.00000 0.00000 0.00000 2.64127 R43 2.69881 0.00000 0.00000 0.00000 0.00000 2.69881 R44 2.61109 0.00000 0.00000 0.00000 0.00000 2.61109 R45 2.04124 0.00000 0.00000 0.00000 0.00000 2.04124 R46 2.04053 -0.00000 0.00000 -0.00000 -0.00000 2.04053 A1 1.55286 -0.00000 0.00000 -0.00000 -0.00000 1.55286 A2 1.89948 -0.00000 0.00000 -0.00000 -0.00000 1.89948 A3 1.78828 0.00000 0.00000 -0.00000 -0.00000 1.78828 A4 1.78391 -0.00000 0.00000 0.00000 0.00000 1.78391 A5 1.91521 -0.00000 0.00000 -0.00000 -0.00000 1.91521 A6 2.10281 -0.00000 0.00000 0.00000 0.00000 2.10281 A7 2.25650 0.00000 0.00000 0.00000 0.00000 2.25650 A8 1.95894 -0.00000 0.00000 0.00000 0.00000 1.95894 A9 2.01197 -0.00000 0.00000 -0.00000 -0.00000 2.01197 A10 2.15007 0.00000 0.00000 0.00000 0.00000 2.15007 A11 2.12112 -0.00000 0.00000 -0.00000 -0.00000 2.12112 A12 1.92524 0.00000 0.00000 0.00000 0.00000 1.92524 A13 2.21875 0.00000 0.00000 0.00000 0.00000 2.21875 A14 2.13919 -0.00000 0.00000 -0.00000 -0.00000 2.13919 A15 1.93450 -0.00000 0.00000 -0.00000 -0.00000 1.93450 A16 1.87756 -0.00000 0.00000 -0.00000 -0.00000 1.87756 A17 1.91910 0.00000 0.00000 0.00000 0.00000 1.91910 A18 1.92570 -0.00000 0.00000 0.00000 0.00000 1.92570 A19 1.88581 0.00000 0.00000 0.00000 0.00000 1.88581 A20 1.92151 0.00000 0.00000 0.00000 0.00000 1.92151 A21 1.83263 0.00000 0.00000 0.00000 0.00000 1.83263 A22 1.94308 -0.00000 0.00000 0.00000 0.00000 1.94308 A23 1.95931 0.00000 0.00000 -0.00000 -0.00000 1.95931 A24 1.91532 -0.00000 0.00000 0.00000 0.00000 1.91532 A25 1.97051 -0.00000 0.00000 -0.00000 -0.00000 1.97051 A26 1.84494 0.00000 0.00000 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2.01020 0.00000 0.00000 0.00000 0.00000 2.01020 A46 1.96628 -0.00000 0.00000 -0.00000 -0.00000 1.96628 A47 2.19193 -0.00000 0.00000 -0.00000 -0.00000 2.19193 A48 2.12377 0.00000 0.00000 0.00000 0.00000 2.12377 A49 1.94758 0.00000 0.00000 0.00000 0.00000 1.94758 A50 2.10236 -0.00000 0.00000 -0.00000 -0.00000 2.10236 A51 2.23321 -0.00000 0.00000 0.00000 0.00000 2.23321 A52 1.99908 0.00000 0.00000 -0.00000 -0.00000 1.99908 A53 2.09328 0.00000 0.00000 -0.00000 -0.00000 2.09328 A54 2.19076 -0.00000 0.00000 0.00000 0.00000 2.19076 A55 2.12246 -0.00000 0.00000 0.00000 0.00000 2.12246 A56 2.08037 -0.00000 0.00000 -0.00000 -0.00000 2.08037 A57 2.08036 0.00000 0.00000 -0.00000 -0.00000 2.08036 A58 2.10554 0.00000 0.00000 0.00000 0.00000 2.10554 A59 2.10442 0.00000 0.00000 0.00000 0.00000 2.10442 A60 2.07321 -0.00000 0.00000 -0.00000 -0.00000 2.07321 A61 2.08986 -0.00000 0.00000 -0.00000 -0.00000 2.08986 A62 2.10170 0.00000 0.00000 0.00000 0.00000 2.10170 A63 2.09162 -0.00000 0.00000 -0.00000 -0.00000 2.09162 A64 2.09527 -0.00000 0.00000 -0.00000 -0.00000 2.09527 A65 2.09238 0.00000 0.00000 0.00000 0.00000 2.09238 A66 2.09554 0.00000 0.00000 0.00000 0.00000 2.09554 A67 2.09022 -0.00000 0.00000 -0.00000 -0.00000 2.09022 A68 2.09117 -0.00000 0.00000 -0.00000 -0.00000 2.09117 A69 2.10179 0.00000 0.00000 0.00000 0.00000 2.10179 A70 2.10512 0.00000 0.00000 0.00000 0.00000 2.10512 A71 2.07568 0.00000 0.00000 0.00000 0.00000 2.07568 A72 2.10239 -0.00000 0.00000 -0.00000 -0.00000 2.10239 A73 3.14039 0.00000 0.00000 -0.00000 -0.00000 3.14039 A74 3.14133 -0.00000 0.00000 -0.00000 -0.00000 3.14133 D1 -0.00331 0.00000 0.00000 0.00000 0.00000 -0.00331 D2 3.08612 0.00000 0.00000 0.00000 0.00000 3.08612 D3 -0.00231 -0.00000 0.00000 0.00000 0.00000 -0.00231 D4 3.13036 -0.00000 0.00000 0.00000 0.00000 3.13037 D5 -2.86311 0.00000 0.00000 0.00000 0.00000 -2.86311 D6 -0.79163 0.00000 0.00000 0.00000 0.00000 -0.79163 D7 1.27285 0.00000 0.00000 0.00000 0.00000 1.27286 D8 0.00408 -0.00000 0.00000 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0.00822 D27 -3.08352 -0.00000 0.00000 -0.00000 -0.00000 -3.08352 D28 -0.01022 -0.00000 0.00000 0.00000 0.00000 -0.01022 D29 -3.14069 0.00000 0.00000 -0.00000 -0.00000 -3.14069 D30 1.21083 -0.00000 0.00000 0.00000 0.00000 1.21083 D31 -0.87924 0.00000 0.00000 -0.00000 -0.00000 -0.87924 D32 -2.93236 0.00000 0.00000 0.00000 0.00000 -2.93236 D33 -2.99446 -0.00000 0.00000 -0.00000 -0.00000 -2.99446 D34 1.19865 -0.00000 0.00000 -0.00000 -0.00000 1.19865 D35 -0.85447 -0.00000 0.00000 -0.00000 -0.00000 -0.85447 D36 -0.89297 -0.00000 0.00000 0.00000 0.00000 -0.89297 D37 -2.98304 0.00000 0.00000 -0.00000 -0.00000 -2.98304 D38 1.24702 0.00000 0.00000 0.00000 0.00000 1.24702 D39 -0.07081 -0.00000 0.00000 -0.00000 -0.00000 -0.07081 D40 -3.11477 -0.00000 0.00000 -0.00000 -0.00000 -3.11477 D41 1.95042 -0.00000 0.00000 -0.00000 -0.00000 1.95042 D42 -1.09354 -0.00000 0.00000 -0.00000 -0.00000 -1.09354 D43 -2.20289 -0.00000 0.00000 -0.00000 -0.00000 -2.20289 D44 1.03634 -0.00000 0.00000 -0.00000 -0.00000 1.03634 D45 0.08882 -0.00000 0.00000 -0.00000 -0.00000 0.08882 D46 -3.02962 -0.00000 0.00000 -0.00000 -0.00000 -3.02963 D47 -1.97871 -0.00000 0.00000 -0.00000 -0.00000 -1.97871 D48 1.18604 -0.00000 0.00000 -0.00000 -0.00000 1.18603 D49 2.21044 -0.00000 0.00000 -0.00000 -0.00000 2.21044 D50 -0.90800 -0.00000 0.00000 -0.00000 -0.00000 -0.90800 D51 -3.07612 -0.00000 0.00000 -0.00000 -0.00000 -3.07612 D52 -0.01163 -0.00000 0.00000 -0.00000 -0.00000 -0.01163 D53 -0.02989 -0.00000 0.00000 -0.00000 -0.00000 -0.02989 D54 3.03459 0.00000 0.00000 0.00000 0.00000 3.03459 D55 0.05172 -0.00000 0.00000 0.00000 0.00000 0.05172 D56 3.13505 0.00000 0.00000 0.00000 0.00000 3.13505 D57 -2.99332 -0.00000 0.00000 -0.00000 -0.00000 -2.99332 D58 0.09000 0.00000 0.00000 0.00000 0.00000 0.09000 D59 3.13999 -0.00000 0.00000 0.00000 0.00000 3.13999 D60 -0.06866 0.00000 0.00000 0.00000 0.00000 -0.06866 D61 0.07263 -0.00000 0.00000 -0.00000 -0.00000 0.07263 D62 -3.13603 -0.00000 0.00000 -0.00000 -0.00000 -3.13603 D63 -3.10264 0.00000 0.00000 0.00000 0.00000 -3.10264 D64 0.10828 0.00000 0.00000 -0.00000 -0.00000 0.10828 D65 0.10687 -0.00000 0.00000 -0.00000 -0.00000 0.10687 D66 -2.96539 -0.00000 0.00000 -0.00000 -0.00000 -2.96539 D67 -0.04617 0.00000 0.00000 0.00000 0.00000 -0.04617 D68 3.02264 0.00000 0.00000 0.00000 0.00000 3.02264 D69 3.03001 0.00000 0.00000 0.00000 0.00000 3.03001 D70 -0.05150 -0.00000 0.00000 -0.00000 -0.00000 -0.05150 D71 0.09394 -0.00000 0.00000 -0.00000 -0.00000 0.09394 D72 -3.10423 -0.00000 0.00000 0.00000 0.00000 -3.10423 D73 -3.07043 -0.00000 0.00000 -0.00000 -0.00000 -3.07043 D74 0.01459 -0.00000 0.00000 0.00000 0.00000 0.01459 D75 0.00762 0.00000 0.00000 -0.00000 -0.00000 0.00762 D76 3.13738 0.00000 0.00000 0.00000 0.00000 3.13738 D77 -3.12421 -0.00000 0.00000 -0.00000 -0.00000 -3.12422 D78 0.00554 -0.00000 0.00000 -0.00000 -0.00000 0.00554 D79 -3.06109 -0.00000 0.00000 -0.00003 -0.00003 -3.06111 D80 0.08035 -0.00000 0.00000 -0.00003 -0.00003 0.08033 D81 0.09293 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-0.00000 -0.00000 0.00142 D100 -3.14100 0.00000 0.00000 -0.00000 -0.00000 -3.14100 D101 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D102 -0.00054 0.00000 0.00000 0.00000 0.00000 -0.00054 D103 0.00073 -0.00000 0.00000 -0.00000 -0.00000 0.00073 D104 3.14114 0.00000 0.00000 -0.00000 -0.00000 3.14114 D105 -3.14003 -0.00000 0.00000 -0.00000 -0.00000 -3.14003 D106 0.00038 0.00000 0.00000 -0.00000 -0.00000 0.00038 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=-2.798082D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230434 5.330084 7.763599 2 9 0 -0.203584 7.355407 1.467823 3 9 0 3.054918 10.102382 4.835538 4 8 0 2.795757 5.892482 5.092403 5 1 0 1.848598 5.713656 5.056492 6 7 0 4.825381 6.250021 1.486282 7 7 0 4.794773 8.246456 2.543000 8 7 0 4.713264 7.233253 3.433528 9 7 0 1.924308 7.702738 8.770838 10 7 0 -0.168176 9.200038 15.905340 11 6 0 4.864253 7.603948 1.395706 12 6 0 4.719679 6.055163 2.783237 13 6 0 4.478088 7.503280 4.826037 14 6 0 2.992696 7.285282 5.184378 15 6 0 2.086291 8.055934 4.170266 16 6 0 1.291248 7.347082 3.270553 17 6 0 0.557307 8.048016 2.330706 18 6 0 0.529584 9.442626 2.312423 19 6 0 1.357698 10.111245 3.179560 20 6 0 2.140987 9.441468 4.067296 21 6 0 2.641614 7.810413 6.510102 22 6 0 2.259323 7.094469 7.629693 23 6 0 1.765558 5.490817 9.380488 24 6 0 1.654983 6.829082 9.751420 25 6 0 1.266453 7.316553 11.080808 26 6 0 1.070411 6.442313 12.152830 27 6 0 0.701187 6.922702 13.394973 28 6 0 0.523252 8.296113 13.582258 29 6 0 0.719763 9.179052 12.516722 30 6 0 1.088556 8.688662 11.278707 31 6 0 0.141665 8.795879 14.864532 32 1 0 4.952232 8.129963 0.460005 33 1 0 4.647800 5.111005 3.294409 34 1 0 1.281018 6.268611 3.235141 35 1 0 -0.185342 9.941240 1.667085 36 1 0 2.660960 8.883478 6.635185 37 1 0 1.585645 4.618594 9.986067 38 1 0 1.211318 5.378257 12.027238 39 1 0 0.551717 6.243769 14.221541 40 1 0 0.581717 10.239941 12.665860 41 1 0 1.242939 9.360583 10.447648 42 1 0 4.763420 8.531834 5.012631 43 1 0 5.075307 6.832111 5.440654 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.047211 0.000000 3 F 5.659341 5.431870 0.000000 4 O 2.787681 4.926843 4.225684 0.000000 5 H 2.760680 4.448072 4.556857 0.964561 0.000000 6 N 6.854542 5.149049 5.403031 4.153471 4.679244 7 N 6.506590 5.189753 3.424512 4.004587 4.627382 8 N 5.341910 5.296632 3.598283 2.868165 3.626224 9 N 2.595714 7.614630 4.745857 4.191340 4.214089 10 N 9.328334 14.554924 11.564735 11.689501 11.572370 11 C 7.256551 5.074440 4.620423 4.568738 5.105756 12 C 5.614810 5.259226 4.833565 3.010015 3.677965 13 C 4.289988 5.763464 2.963247 2.344325 3.189057 14 C 3.325090 4.902439 2.839298 1.409658 1.948159 15 C 4.512547 3.610743 2.359825 2.456462 2.515584 16 C 5.013762 2.341886 3.626484 2.774625 2.483606 17 C 6.301019 1.342844 4.090558 4.157398 3.813998 18 C 7.037131 2.367988 3.630247 5.046519 4.814035 19 C 6.680912 3.600318 2.371265 4.850252 4.806522 20 C 5.529388 4.075037 1.364651 3.751649 3.867891 21 C 2.809333 5.807474 2.868468 2.389997 2.671749 22 C 1.769695 6.640982 4.181844 2.858387 2.949018 23 C 1.690052 8.364478 6.601936 4.428354 4.330531 24 C 2.555302 8.505837 6.069614 4.887230 4.829493 25 C 3.984870 9.724814 7.068440 6.342534 6.261034 26 C 4.674190 10.799360 8.418856 7.288947 7.175968 27 C 6.048752 11.969242 9.429441 8.624456 8.503447 28 C 6.750451 12.172623 9.283160 9.111495 9.006348 29 C 6.299909 11.236388 8.081218 8.380441 8.302907 30 C 4.993988 9.985021 6.883285 7.000251 6.938608 31 C 8.173001 13.478352 10.524957 10.534155 10.421678 32 H 8.281907 5.310185 5.160961 5.578156 6.049693 33 H 5.085795 5.648866 5.461336 2.696953 3.362091 34 H 4.721140 2.551192 4.517278 2.425970 1.986817 35 H 8.016621 2.593563 4.534793 6.083765 5.787699 36 H 3.753036 6.102643 2.208995 3.368145 3.633177 37 H 2.421020 9.124252 7.665419 5.199529 5.056581 38 H 4.384009 10.835696 8.799817 7.132097 7.007846 39 H 6.734829 12.824335 10.452367 9.407458 9.271518 40 H 7.131418 11.590223 8.212770 9.008863 8.943977 41 H 4.942083 9.313991 5.943847 6.566400 6.536931 42 H 4.922909 6.214561 2.327437 3.293059 4.054656 43 H 3.968055 6.627511 3.891376 2.490086 3.436593 6 7 8 9 10 6 N 0.000000 7 N 2.259058 0.000000 8 N 2.184281 1.351394 0.000000 9 N 7.974420 6.879038 6.040328 0.000000 10 N 15.541797 14.286089 13.536720 7.584294 0.000000 11 C 1.357510 1.316787 2.076760 7.940127 15.440283 12 C 1.315764 2.205701 1.345666 6.810284 14.351688 13 C 3.584025 2.421748 1.437812 4.703512 12.133331 14 C 4.255163 3.338894 2.455308 3.765424 11.340037 15 C 4.238833 3.165464 2.849662 4.616952 12.004315 16 C 4.108195 3.689565 3.427785 5.548008 12.853062 17 C 4.707684 4.247418 4.376304 6.592663 13.642733 18 C 5.415636 4.435744 4.862241 6.832539 13.612976 19 C 5.459036 3.961834 4.427998 6.114274 12.849283 20 C 4.904380 3.285439 3.448838 5.019306 12.063573 21 C 5.695825 4.534769 3.753685 2.374247 9.904367 22 C 6.711129 5.799141 4.863013 1.335828 8.877640 23 C 8.500435 7.970002 6.862316 2.299885 7.750570 24 C 8.871259 7.989277 7.030803 1.340654 6.842227 25 C 10.288750 9.284822 8.388583 2.432668 5.374178 26 C 11.309820 10.463013 9.482731 3.708865 4.818763 27 C 12.620555 11.673692 10.743537 4.846350 3.499142 28 C 13.000286 11.836958 11.030983 5.046267 2.586864 29 C 12.128723 10.814369 10.111310 4.202627 3.503086 30 C 10.761153 9.499693 8.763764 2.821336 4.821474 31 C 14.401256 13.182316 12.410043 6.442506 1.158718 32 H 2.145581 2.092183 3.114969 8.855551 16.307115 33 H 2.144345 3.227579 2.127810 6.642722 14.104942 34 H 3.952387 4.091137 3.570743 5.754519 13.085388 35 H 6.226165 5.333016 5.869400 7.741112 14.257545 36 H 6.175032 4.658855 4.145576 2.549082 9.697422 37 H 9.241417 8.880267 7.717137 3.332180 7.687868 38 H 11.177351 10.536531 9.463429 4.063952 5.616822 39 H 13.433208 12.585810 11.605119 5.807131 3.477492 40 H 12.605995 11.144331 10.552052 4.838507 3.483959 41 H 10.139802 8.737292 8.109659 2.454467 5.639452 42 H 4.200672 2.486263 2.045090 4.782475 11.975736 43 H 4.004790 3.236583 2.078591 4.666574 11.941979 11 12 13 14 15 11 C 0.000000 12 C 2.084437 0.000000 13 C 3.453467 2.515639 0.000000 14 C 4.237725 3.203302 1.543477 0.000000 15 C 3.952157 3.586316 2.540896 1.563297 0.000000 16 C 4.043192 3.696034 3.549630 2.561537 1.394291 17 C 4.429583 4.636980 4.679309 3.828358 2.392036 18 C 4.796922 5.408647 5.066557 4.355362 2.792460 19 C 4.665255 5.283161 4.387391 3.831264 2.395130 20 C 4.234389 4.445843 3.129584 2.573405 1.390431 21 C 5.580305 4.613976 2.510586 1.468524 2.417333 22 C 6.775532 5.533683 3.598685 2.560042 3.594717 23 C 8.821791 7.250451 5.670172 4.725814 5.816280 24 C 8.984308 7.651594 5.716980 4.780739 5.730661 25 C 10.335762 9.075547 7.033606 6.144003 6.998172 26 C 11.465529 10.062620 8.149835 7.277712 8.207138 27 C 12.719184 11.380239 9.382362 8.532078 9.396699 28 C 12.955132 11.800454 9.640576 8.811601 9.543918 29 C 11.972249 10.977192 8.722376 7.906697 8.531830 30 C 10.635140 9.606945 7.384511 6.537283 7.205953 31 C 14.322459 13.207098 11.011211 10.203709 10.894789 32 H 1.077018 3.123504 4.436190 5.183914 4.688830 33 H 3.141129 1.076057 2.845640 3.322474 4.000132 34 H 4.243374 3.474790 3.778441 2.786214 2.171969 35 H 5.570906 6.356620 6.137606 5.433727 3.870479 36 H 5.826134 5.203383 2.912029 2.183832 2.662874 37 H 9.667260 7.985403 6.581303 5.669853 6.774179 38 H 11.459804 9.910517 8.188089 7.323577 8.346709 39 H 13.599637 12.175479 10.260519 9.418782 10.327972 40 H 12.341189 11.502232 9.172450 8.397345 8.899930 41 H 9.906430 9.041942 6.746723 5.922038 6.466752 42 H 3.735410 3.332568 1.083584 2.172291 2.846590 43 H 4.123334 2.791412 1.088527 2.146697 3.470712 16 17 18 19 20 16 C 0.000000 17 C 1.383217 0.000000 18 C 2.426819 1.395005 0.000000 19 C 2.766459 2.370252 1.372862 0.000000 20 C 2.396520 2.732306 2.382478 1.360228 0.000000 21 C 3.540175 4.676338 4.974464 4.246738 2.979642 22 C 4.472481 5.646714 6.064585 5.451381 4.267678 23 C 6.403280 7.595958 8.191579 7.743786 6.631636 24 C 6.511702 7.599848 7.964660 7.351892 6.274553 25 C 7.810354 8.809212 9.052498 8.381429 7.380340 26 C 8.930969 9.965725 10.301843 9.698617 8.690047 27 C 10.150475 11.122277 11.366722 10.721590 9.768457 28 C 10.383724 11.254339 11.328005 10.592787 9.719228 29 C 9.443217 10.249905 10.209473 9.405240 8.572137 30 C 8.122281 8.986622 9.015274 8.227537 7.326580 31 C 11.740567 12.562996 12.574745 11.821485 10.999744 32 H 4.681334 4.777196 4.971353 4.923630 4.757698 33 H 4.033243 5.127074 6.056974 5.986682 5.063040 34 H 1.079101 2.123215 3.389754 3.843802 3.391026 35 H 3.388375 2.139210 1.084526 2.167361 3.379733 36 H 3.944283 4.863321 4.851977 3.891947 2.678764 37 H 7.254616 8.451211 9.125315 8.749270 7.655088 38 H 8.975644 10.078595 10.552795 10.035139 8.985245 39 H 11.031244 12.026941 12.331272 11.727418 10.763817 40 H 9.856158 10.565062 10.384223 9.518855 8.775203 41 H 7.454342 8.250920 8.166853 7.307651 6.443751 42 H 4.061336 5.011805 5.103531 4.177754 2.932276 43 H 4.392452 5.618053 6.104442 5.448475 4.159938 21 22 23 24 25 21 C 0.000000 22 C 1.382826 0.000000 23 C 3.793035 2.425033 0.000000 24 C 3.527406 2.222022 1.393115 0.000000 25 C 4.798574 3.597958 2.544308 1.468283 0.000000 26 C 6.015044 4.722032 3.012383 2.501616 1.397126 27 C 7.207964 5.974591 4.393093 3.767489 2.414540 28 C 7.398564 6.315925 5.202679 4.255387 2.787317 29 C 6.453384 5.531616 4.953052 3.747518 2.414461 30 C 5.091454 4.150596 3.779918 2.472142 1.397675 31 C 8.775956 7.728012 6.605695 5.683515 4.215463 32 H 6.484191 7.728417 9.833362 9.944573 11.271559 33 H 4.653199 5.332321 6.744771 7.321320 8.770744 34 H 3.867007 4.577250 6.213296 6.551021 7.915358 35 H 5.998910 7.045082 9.116407 8.856003 9.880024 36 H 1.080505 2.085884 4.455175 3.865677 4.915635 37 H 4.835816 3.483719 1.076972 2.223989 2.929049 38 H 6.196767 4.835504 2.706499 2.735156 2.157721 39 H 8.141765 6.862366 5.047389 4.641312 3.394985 40 H 6.931027 6.170197 5.894856 4.613006 3.395210 41 H 4.456859 3.756219 4.048092 2.657633 2.139977 42 H 2.695353 3.896862 6.108447 5.917589 7.108337 43 H 2.832606 3.576380 5.317499 5.502847 6.823004 26 27 28 29 30 26 C 0.000000 27 C 1.382035 0.000000 28 C 2.404001 1.397495 0.000000 29 C 2.783004 2.421319 1.397700 0.000000 30 C 2.410499 2.783389 2.404165 1.381727 0.000000 31 C 3.708797 2.445703 1.428147 2.448108 3.710288 32 H 12.435387 13.669025 13.850523 12.821030 11.501498 33 H 9.645813 10.994516 11.532417 10.818019 9.445468 34 H 8.921867 10.197364 10.571084 9.743379 8.401944 35 H 11.125208 12.142523 12.049062 10.913971 9.776249 36 H 6.239675 7.306168 7.292230 6.200652 4.906394 37 H 2.878590 4.208542 5.252182 5.286941 4.299241 38 H 1.080668 2.125145 3.377188 3.863581 3.396196 39 H 2.141969 1.080049 2.149793 3.398608 3.863415 40 H 3.863159 3.398522 2.149807 1.080178 2.141855 41 H 3.384333 3.863093 3.387746 2.141899 1.079801 42 H 8.305832 9.452761 9.564156 8.548768 7.265874 43 H 7.825883 9.078124 9.441940 8.634213 7.309161 31 32 33 34 35 31 C 0.000000 32 H 15.201164 0.000000 33 H 12.951884 4.152184 0.000000 34 H 11.955248 4.964254 3.560728 0.000000 35 H 13.251090 5.579645 7.024145 4.254083 0.000000 36 H 8.606781 6.629522 5.416629 4.505783 5.822569 37 H 6.582873 10.696237 7.375469 6.956318 10.033565 38 H 4.568866 12.464638 9.388457 8.837339 11.406324 39 H 2.663616 14.570591 11.724473 11.010609 13.108353 40 H 2.667043 13.135307 11.430796 10.256654 11.029535 41 H 4.586999 10.725031 8.990040 7.847421 8.914900 42 H 10.885325 4.574227 3.829846 4.517607 6.137536 43 H 10.816964 5.148439 2.784121 4.424754 7.181987 36 37 38 39 40 36 H 0.000000 37 H 5.529372 0.000000 38 H 6.592592 2.209884 0.000000 39 H 8.304804 4.652896 2.449317 0.000000 40 H 6.521678 6.307829 4.943703 4.288407 0.000000 41 H 4.095521 4.776711 4.284276 4.943135 2.476075 42 H 2.678931 7.081438 8.471551 10.381604 8.886854 43 H 3.385865 6.143141 7.773493 9.895100 9.165657 41 42 43 41 H 0.000000 42 H 6.528401 0.000000 43 H 6.793395 1.780319 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3366376 0.0584630 0.0557307 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.4822790503 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.4470330724 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-47478.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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1918. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 2405 2007. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1918. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2811 1300. Error on total polarization charges = 0.00602 SCF Done: E(RPW6B95D3) = -1756.79213802 A.U. after 5 cycles NFock= 5 Conv=0.15D-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 -0.000000534 -0.000000062 -0.000000266 2 9 -0.000000972 0.000001151 0.000000410 3 9 0.000000387 -0.000000182 -0.000000045 4 8 -0.000000821 -0.000000067 -0.000000238 5 1 -0.000000936 0.000000221 -0.000000088 6 7 -0.000001280 -0.000000467 -0.000000514 7 7 -0.000000528 -0.000000542 -0.000000421 8 7 -0.000000648 -0.000000579 -0.000000432 9 7 0.000000401 0.000000080 -0.000000113 10 7 0.000002028 0.000000128 0.000000497 11 6 -0.000000963 -0.000000472 -0.000000448 12 6 -0.000001251 -0.000000535 -0.000000553 13 6 -0.000000372 -0.000000587 -0.000000411 14 6 -0.000000371 -0.000000127 -0.000000081 15 6 -0.000000398 0.000000340 -0.000000080 16 6 -0.000000698 0.000000545 0.000000148 17 6 -0.000000588 0.000000927 0.000000325 18 6 -0.000000079 0.000000936 0.000000508 19 6 0.000000125 0.000000102 0.000000263 20 6 0.000000078 0.000000312 0.000000106 21 6 0.000000021 -0.000000130 -0.000000106 22 6 -0.000000021 -0.000000049 -0.000000128 23 6 -0.000000260 -0.000000179 -0.000000057 24 6 0.000000218 -0.000000033 0.000000128 25 6 0.000000606 0.000000046 0.000000152 26 6 0.000000479 -0.000000035 0.000000282 27 6 0.000000856 0.000000235 0.000000270 28 6 0.000001340 0.000000084 0.000000356 29 6 0.000001402 -0.000000043 0.000000515 30 6 0.000001044 0.000000168 0.000000330 31 6 0.000001785 0.000000009 0.000000184 32 1 -0.000000908 -0.000000454 -0.000000420 33 1 -0.000001397 -0.000000553 -0.000000583 34 1 -0.000001029 0.000000530 0.000000058 35 1 -0.000000091 0.000001076 0.000000592 36 1 0.000000371 -0.000000158 0.000000008 37 1 -0.000000462 -0.000000139 -0.000000016 38 1 0.000000185 -0.000000116 -0.000000009 39 1 0.000000822 0.000000023 0.000000144 40 1 0.000001808 0.000000076 0.000000420 41 1 0.000001155 0.000000065 0.000000229 42 1 -0.000000024 -0.000000716 -0.000000373 43 1 -0.000000482 -0.000000828 -0.000000542 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002028 RMS 0.000000597 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000310 RMS 0.000000057 Search for a local minimum. Step number 162 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 162 DE= 1.50D-11 DEPred=-2.80D-12 R=-5.36D+00 Trust test=-5.36D+00 RLast= 5.37D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 0 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 0 0 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 Eigenvalues --- 0.00118 0.00374 0.00562 0.00670 0.01092 Eigenvalues --- 0.01192 0.01448 0.01524 0.01620 0.01842 Eigenvalues --- 0.01854 0.01887 0.01987 0.02093 0.02122 Eigenvalues --- 0.02124 0.02156 0.02182 0.02189 0.02216 Eigenvalues --- 0.02229 0.02235 0.02254 0.02260 0.02309 Eigenvalues --- 0.02316 0.02379 0.02430 0.02508 0.02523 Eigenvalues --- 0.02589 0.03442 0.04340 0.05220 0.05444 Eigenvalues --- 0.05612 0.06220 0.06337 0.07063 0.07480 Eigenvalues --- 0.08066 0.08121 0.09301 0.12795 0.13340 Eigenvalues --- 0.15384 0.15740 0.15838 0.15917 0.15987 Eigenvalues --- 0.16002 0.16007 0.16011 0.16043 0.16127 Eigenvalues --- 0.16250 0.16658 0.19948 0.21680 0.22053 Eigenvalues --- 0.22840 0.23067 0.23343 0.23425 0.23656 Eigenvalues --- 0.23944 0.24360 0.24790 0.24909 0.24939 Eigenvalues --- 0.25208 0.25849 0.25875 0.26305 0.26692 Eigenvalues --- 0.27597 0.31336 0.33003 0.34352 0.34673 Eigenvalues --- 0.34937 0.35396 0.35500 0.35800 0.35862 Eigenvalues --- 0.35884 0.35951 0.35999 0.36098 0.36286 Eigenvalues --- 0.36454 0.36566 0.37041 0.38380 0.39857 Eigenvalues --- 0.40607 0.41202 0.41747 0.42306 0.43012 Eigenvalues --- 0.43751 0.44637 0.45067 0.46122 0.46270 Eigenvalues --- 0.46810 0.47257 0.47452 0.47828 0.49460 Eigenvalues --- 0.49959 0.51695 0.52344 0.52817 0.53536 Eigenvalues --- 0.53623 0.54434 0.54755 0.56347 0.57064 Eigenvalues --- 0.60987 0.67491 1.28703 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 162 161 160 159 158 157 156 155 154 153 RFO step: Lambda=-2.40208242D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.17850229D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003381 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34424 0.00000 0.00000 0.00000 0.00000 3.34424 R2 3.19374 0.00000 0.00000 0.00000 0.00000 3.19374 R3 2.53761 -0.00000 0.00000 -0.00000 -0.00000 2.53761 R4 2.57882 -0.00000 0.00000 -0.00000 -0.00000 2.57882 R5 1.82276 0.00000 0.00000 0.00000 0.00000 1.82276 R6 2.66387 -0.00000 0.00000 -0.00000 -0.00000 2.66387 R7 2.56532 -0.00000 0.00000 -0.00000 -0.00000 2.56532 R8 2.48643 -0.00000 0.00000 -0.00000 -0.00000 2.48643 R9 2.55376 0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48837 -0.00000 0.00000 -0.00000 -0.00000 2.48837 R11 2.54294 0.00000 0.00000 0.00000 0.00000 2.54294 R12 2.71707 -0.00000 0.00000 -0.00000 -0.00000 2.71707 R13 2.52435 0.00000 0.00000 0.00000 0.00000 2.52435 R14 2.53347 0.00000 0.00000 0.00000 0.00000 2.53347 R15 2.18966 -0.00000 0.00000 -0.00000 -0.00000 2.18966 R16 2.03527 -0.00000 0.00000 -0.00000 -0.00000 2.03527 R17 2.03345 0.00000 0.00000 0.00000 0.00000 2.03345 R18 2.91675 -0.00000 0.00000 0.00000 0.00000 2.91675 R19 2.04768 -0.00000 0.00000 -0.00000 -0.00000 2.04768 R20 2.05702 0.00000 0.00000 0.00000 0.00000 2.05702 R21 2.95420 0.00000 0.00000 0.00000 0.00000 2.95420 R22 2.77511 -0.00000 0.00000 -0.00000 -0.00000 2.77511 R23 2.63483 -0.00000 0.00000 -0.00000 -0.00000 2.63483 R24 2.62753 -0.00000 0.00000 -0.00000 -0.00000 2.62753 R25 2.61390 -0.00000 0.00000 -0.00000 -0.00000 2.61390 R26 2.03921 -0.00000 0.00000 -0.00000 -0.00000 2.03921 R27 2.63618 -0.00000 0.00000 -0.00000 -0.00000 2.63618 R28 2.59433 -0.00000 0.00000 -0.00000 -0.00000 2.59433 R29 2.04946 -0.00000 0.00000 -0.00000 -0.00000 2.04946 R30 2.57046 -0.00000 0.00000 -0.00000 -0.00000 2.57046 R31 2.61316 0.00000 0.00000 0.00000 0.00000 2.61316 R32 2.04186 -0.00000 0.00000 -0.00000 -0.00000 2.04186 R33 2.63261 0.00000 0.00000 0.00000 0.00000 2.63261 R34 2.03518 0.00000 0.00000 0.00000 0.00000 2.03518 R35 2.77465 0.00000 0.00000 0.00000 0.00000 2.77465 R36 2.64018 0.00000 0.00000 0.00000 0.00000 2.64018 R37 2.64122 0.00000 0.00000 0.00000 0.00000 2.64122 R38 2.61167 -0.00000 0.00000 -0.00000 -0.00000 2.61167 R39 2.04217 0.00000 0.00000 0.00000 0.00000 2.04217 R40 2.64088 -0.00000 0.00000 -0.00000 -0.00000 2.64088 R41 2.04100 -0.00000 0.00000 -0.00000 -0.00000 2.04100 R42 2.64127 -0.00000 0.00000 -0.00000 -0.00000 2.64127 R43 2.69881 -0.00000 0.00000 -0.00000 -0.00000 2.69881 R44 2.61109 -0.00000 0.00000 -0.00000 -0.00000 2.61109 R45 2.04124 -0.00000 0.00000 -0.00000 -0.00000 2.04124 R46 2.04053 0.00000 0.00000 0.00000 0.00000 2.04053 A1 1.55286 0.00000 0.00000 0.00000 0.00000 1.55286 A2 1.89948 -0.00000 0.00000 -0.00000 -0.00000 1.89948 A3 1.78828 0.00000 0.00000 0.00000 0.00000 1.78828 A4 1.78391 -0.00000 0.00000 -0.00000 -0.00000 1.78391 A5 1.91521 0.00000 0.00000 -0.00000 -0.00000 1.91521 A6 2.10281 0.00000 0.00000 -0.00000 -0.00000 2.10281 A7 2.25650 -0.00000 0.00000 -0.00000 -0.00000 2.25650 A8 1.95894 0.00000 0.00000 -0.00000 -0.00000 1.95894 A9 2.01197 0.00000 0.00000 -0.00000 -0.00000 2.01197 A10 2.15007 -0.00000 0.00000 0.00000 0.00000 2.15007 A11 2.12112 -0.00000 0.00000 -0.00000 -0.00000 2.12112 A12 1.92524 -0.00000 0.00000 -0.00000 -0.00000 1.92524 A13 2.21875 0.00000 0.00000 -0.00000 -0.00000 2.21875 A14 2.13919 0.00000 0.00000 0.00000 0.00000 2.13919 A15 1.93450 -0.00000 0.00000 -0.00000 -0.00000 1.93450 A16 1.87756 0.00000 0.00000 0.00000 0.00000 1.87756 A17 1.91910 0.00000 0.00000 -0.00000 -0.00000 1.91910 A18 1.92570 0.00000 0.00000 -0.00000 -0.00000 1.92570 A19 1.88581 0.00000 0.00000 -0.00000 -0.00000 1.88581 A20 1.92151 -0.00000 0.00000 0.00000 0.00000 1.92151 A21 1.83263 -0.00000 0.00000 -0.00000 -0.00000 1.83263 A22 1.94308 0.00000 0.00000 -0.00000 -0.00000 1.94308 A23 1.95931 0.00000 0.00000 0.00000 0.00000 1.95931 A24 1.91532 -0.00000 0.00000 -0.00000 -0.00000 1.91532 A25 1.97051 0.00000 0.00000 -0.00000 -0.00000 1.97051 A26 1.84494 -0.00000 0.00000 0.00000 0.00000 1.84494 A27 2.09276 0.00000 0.00000 -0.00000 -0.00000 2.09276 A28 2.11351 -0.00000 0.00000 0.00000 0.00000 2.11351 A29 2.07288 -0.00000 0.00000 0.00000 0.00000 2.07288 A30 2.07531 -0.00000 0.00000 -0.00000 -0.00000 2.07531 A31 2.13493 0.00000 0.00000 -0.00000 -0.00000 2.13493 A32 2.07045 0.00000 0.00000 -0.00000 -0.00000 2.07045 A33 2.06678 0.00000 0.00000 0.00000 0.00000 2.06678 A34 2.08972 -0.00000 0.00000 -0.00000 -0.00000 2.08972 A35 2.12474 0.00000 0.00000 -0.00000 -0.00000 2.12474 A36 2.05626 -0.00000 0.00000 -0.00000 -0.00000 2.05626 A37 2.07205 0.00000 0.00000 0.00000 0.00000 2.07205 A38 2.15264 0.00000 0.00000 0.00000 0.00000 2.15264 A39 2.11737 0.00000 0.00000 0.00000 0.00000 2.11738 A40 2.05698 0.00000 0.00000 0.00000 0.00000 2.05698 A41 2.11133 0.00000 0.00000 0.00000 0.00000 2.11133 A42 2.11337 -0.00000 0.00000 -0.00000 -0.00000 2.11337 A43 2.22921 0.00000 0.00000 0.00000 0.00000 2.22921 A44 2.04357 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 2.09162 A64 2.09527 0.00000 0.00000 0.00000 0.00000 2.09527 A65 2.09238 -0.00000 0.00000 -0.00000 -0.00000 2.09238 A66 2.09554 -0.00000 0.00000 -0.00000 -0.00000 2.09554 A67 2.09022 0.00000 0.00000 0.00000 0.00000 2.09022 A68 2.09117 0.00000 0.00000 0.00000 0.00000 2.09117 A69 2.10179 -0.00000 0.00000 -0.00000 -0.00000 2.10179 A70 2.10512 -0.00000 0.00000 -0.00000 -0.00000 2.10512 A71 2.07568 -0.00000 0.00000 -0.00000 -0.00000 2.07568 A72 2.10239 0.00000 0.00000 0.00000 0.00000 2.10239 A73 3.14039 -0.00000 0.00000 0.00000 0.00000 3.14039 A74 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D1 -0.00331 -0.00000 0.00000 -0.00000 -0.00000 -0.00331 D2 3.08612 -0.00000 0.00000 -0.00000 -0.00000 3.08612 D3 -0.00231 0.00000 0.00000 -0.00000 -0.00000 -0.00231 D4 3.13037 -0.00000 0.00000 -0.00001 -0.00001 3.13036 D5 -2.86311 0.00000 0.00000 0.00000 0.00000 -2.86311 D6 -0.79163 0.00000 0.00000 0.00000 0.00000 -0.79163 D7 1.27286 0.00000 0.00000 0.00000 0.00000 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0.00000 -3.13603 D63 -3.10264 -0.00000 0.00000 -0.00000 -0.00000 -3.10264 D64 0.10828 -0.00000 0.00000 -0.00000 -0.00000 0.10828 D65 0.10687 -0.00000 0.00000 -0.00000 -0.00000 0.10687 D66 -2.96539 -0.00000 0.00000 -0.00000 -0.00000 -2.96539 D67 -0.04617 -0.00000 0.00000 0.00000 0.00000 -0.04617 D68 3.02264 -0.00000 0.00000 0.00000 0.00000 3.02264 D69 3.03001 -0.00000 0.00000 -0.00000 -0.00000 3.03001 D70 -0.05150 0.00000 0.00000 0.00000 0.00000 -0.05150 D71 0.09394 0.00000 0.00000 0.00000 0.00000 0.09394 D72 -3.10423 0.00000 0.00000 -0.00000 -0.00000 -3.10423 D73 -3.07043 0.00000 0.00000 0.00000 0.00000 -3.07043 D74 0.01459 0.00000 0.00000 -0.00000 -0.00000 0.01459 D75 0.00762 -0.00000 0.00000 0.00000 0.00000 0.00762 D76 3.13738 -0.00000 0.00000 -0.00000 -0.00000 3.13738 D77 -3.12422 0.00000 0.00000 0.00001 0.00001 -3.12421 D78 0.00554 0.00000 0.00000 0.00000 0.00000 0.00554 D79 -3.06111 0.00000 0.00000 0.00005 0.00005 -3.06106 D80 0.08033 0.00000 0.00000 0.00005 0.00005 0.08038 D81 0.09291 0.00000 0.00000 0.00006 0.00006 0.09296 D82 -3.04884 0.00000 0.00000 0.00006 0.00006 -3.04878 D83 -3.13844 -0.00000 0.00000 0.00000 0.00000 -3.13844 D84 0.01037 0.00000 0.00000 0.00001 0.00001 0.01037 D85 0.00330 -0.00000 0.00000 0.00000 0.00000 0.00330 D86 -3.13107 0.00000 0.00000 0.00001 0.00001 -3.13107 D87 3.13867 -0.00000 0.00000 -0.00000 -0.00000 3.13867 D88 -0.00176 0.00000 0.00000 -0.00000 -0.00000 -0.00176 D89 -0.00307 -0.00000 0.00000 -0.00000 -0.00000 -0.00307 D90 3.13969 0.00000 0.00000 -0.00000 -0.00000 3.13969 D91 -0.00119 0.00000 0.00000 -0.00000 -0.00000 -0.00119 D92 -3.14033 0.00000 0.00000 0.00000 0.00000 -3.14033 D93 3.13331 -0.00000 0.00000 -0.00000 -0.00000 3.13331 D94 -0.00582 -0.00000 0.00000 -0.00000 -0.00000 -0.00583 D95 -0.00119 -0.00000 0.00000 -0.00000 -0.00000 -0.00119 D96 3.14154 -0.00000 0.00000 -0.00000 -0.00000 3.14154 D97 3.13796 -0.00000 0.00000 -0.00000 -0.00000 3.13796 D98 -0.00250 -0.00000 0.00000 -0.00000 -0.00000 -0.00250 D99 0.00142 -0.00000 0.00000 0.00000 0.00000 0.00142 D100 -3.14100 -0.00000 0.00000 0.00000 0.00000 -3.14100 D101 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D102 -0.00054 -0.00000 0.00000 -0.00000 -0.00000 -0.00054 D103 0.00073 0.00000 0.00000 0.00000 0.00000 0.00073 D104 3.14114 -0.00000 0.00000 0.00000 0.00000 3.14114 D105 -3.14003 0.00000 0.00000 0.00000 0.00000 -3.14003 D106 0.00038 -0.00000 0.00000 0.00000 0.00000 0.00038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000207 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-9.548446D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230419 5.330083 7.763597 2 9 0 -0.203580 7.355435 1.467817 3 9 0 3.054937 10.102380 4.835542 4 8 0 2.795743 5.892481 5.092400 5 1 0 1.848582 5.713662 5.056487 6 7 0 4.825373 6.250009 1.486282 7 7 0 4.794779 8.246443 2.543003 8 7 0 4.713262 7.233240 3.433530 9 7 0 1.924308 7.702738 8.770838 10 7 0 -0.168176 9.200036 15.905341 11 6 0 4.864255 7.603936 1.395708 12 6 0 4.719668 6.055151 2.783236 13 6 0 4.478087 7.503266 4.826039 14 6 0 2.992693 7.285280 5.184378 15 6 0 2.086296 8.055941 4.170265 16 6 0 1.291248 7.347096 3.270550 17 6 0 0.557315 8.048037 2.330702 18 6 0 0.529603 9.442647 2.312422 19 6 0 1.357720 10.111258 3.179561 20 6 0 2.141002 9.441474 4.067298 21 6 0 2.641614 7.810410 6.510102 22 6 0 2.259318 7.094468 7.629693 23 6 0 1.765545 5.490817 9.380487 24 6 0 1.654979 6.829082 9.751420 25 6 0 1.266452 7.316553 11.080809 26 6 0 1.070469 6.442318 12.152846 27 6 0 0.701246 6.922707 13.394989 28 6 0 0.523251 8.296112 13.582259 29 6 0 0.719703 9.179046 12.516708 30 6 0 1.088498 8.688657 11.278693 31 6 0 0.141665 8.795878 14.864533 32 1 0 4.952239 8.129952 0.460008 33 1 0 4.647781 5.110992 3.294407 34 1 0 1.281011 6.268624 3.235135 35 1 0 -0.185318 9.941268 1.667083 36 1 0 2.660968 8.883475 6.635187 37 1 0 1.585622 4.618594 9.986065 38 1 0 1.211427 5.378268 12.027266 39 1 0 0.551823 6.243778 14.221570 40 1 0 0.581612 10.239931 12.665835 41 1 0 1.242835 9.360574 10.447623 42 1 0 4.763426 8.531817 5.012635 43 1 0 5.075300 6.832091 5.440655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.047216 0.000000 3 F 5.659342 5.431870 0.000000 4 O 2.787683 4.926842 4.225684 0.000000 5 H 2.760684 4.448072 4.556857 0.964561 0.000000 6 N 6.854541 5.149046 5.403031 4.153470 4.679243 7 N 6.506590 5.189751 3.424513 4.004586 4.627381 8 N 5.341910 5.296631 3.598284 2.868164 3.626223 9 N 2.595714 7.614634 4.745857 4.191341 4.214091 10 N 9.328333 14.554928 11.564737 11.689501 11.572370 11 C 7.256550 5.074436 4.620424 4.568737 5.105754 12 C 5.614808 5.259224 4.833565 3.010014 3.677963 13 C 4.289987 5.763463 2.963248 2.344325 3.189057 14 C 3.325091 4.902439 2.839299 1.409658 1.948159 15 C 4.512550 3.610743 2.359825 2.456462 2.515584 16 C 5.013766 2.341886 3.626484 2.774625 2.483605 17 C 6.301023 1.342844 4.090558 4.157397 3.813998 18 C 7.037135 2.367988 3.630247 5.046518 4.814034 19 C 6.680914 3.600317 2.371265 4.850251 4.806521 20 C 5.529390 4.075037 1.364650 3.751649 3.867891 21 C 2.809333 5.807475 2.868469 2.389997 2.671750 22 C 1.769695 6.640985 4.181845 2.858387 2.949019 23 C 1.690052 8.364485 6.601937 4.428356 4.330535 24 C 2.555302 8.505843 6.069614 4.887231 4.829497 25 C 3.984870 9.724820 7.068441 6.342535 6.261037 26 C 4.674190 10.799390 8.418854 7.288950 7.175981 27 C 6.048752 11.969269 9.429439 8.624458 8.503458 28 C 6.750450 12.172628 9.283162 9.111496 9.006350 29 C 6.299908 11.236370 8.081223 8.380441 8.302900 30 C 4.993987 9.985001 6.883291 7.000251 6.938601 31 C 8.173000 13.478356 10.524959 10.534156 10.421679 32 H 8.281907 5.310181 5.160962 5.578154 6.049691 33 H 5.085794 5.648864 5.461337 2.696952 3.362090 34 H 4.721144 2.551192 4.517277 2.425969 1.986817 35 H 8.016626 2.593563 4.534792 6.083765 5.787699 36 H 3.753036 6.102643 2.208996 3.368145 3.633177 37 H 2.421021 9.124258 7.665421 5.199532 5.056586 38 H 4.384009 10.835746 8.799810 7.132099 7.007868 39 H 6.734830 12.824376 10.452363 9.407461 9.271534 40 H 7.131417 11.590188 8.212779 9.008863 8.943964 41 H 4.942082 9.313947 5.943857 6.566400 6.536914 42 H 4.922908 6.214560 2.327438 3.293059 4.054656 43 H 3.968052 6.627511 3.891377 2.490086 3.436593 6 7 8 9 10 6 N 0.000000 7 N 2.259058 0.000000 8 N 2.184281 1.351394 0.000000 9 N 7.974419 6.879038 6.040328 0.000000 10 N 15.541797 14.286090 13.536721 7.584295 0.000000 11 C 1.357510 1.316787 2.076760 7.940126 15.440284 12 C 1.315764 2.205701 1.345666 6.810283 14.351688 13 C 3.584025 2.421747 1.437812 4.703511 12.133331 14 C 4.255163 3.338894 2.455308 3.765424 11.340037 15 C 4.238832 3.165463 2.849662 4.616954 12.004316 16 C 4.108193 3.689564 3.427784 5.548010 12.853064 17 C 4.707682 4.247416 4.376302 6.592666 13.642737 18 C 5.415634 4.435742 4.862240 6.832542 13.612980 19 C 5.459034 3.961833 4.427997 6.114276 12.849286 20 C 4.904379 3.285439 3.448838 5.019307 12.063576 21 C 5.695825 4.534768 3.753685 2.374247 9.904368 22 C 6.711128 5.799140 4.863012 1.335828 8.877641 23 C 8.500435 7.970002 6.862316 2.299885 7.750568 24 C 8.871258 7.989276 7.030802 1.340654 6.842227 25 C 10.288750 9.284822 8.388583 2.432668 5.374177 26 C 11.309813 10.463003 9.482720 3.708864 4.818763 27 C 12.620549 11.673684 10.743527 4.846349 3.499141 28 C 13.000286 11.836959 11.030983 5.046268 2.586864 29 C 12.128729 10.814379 10.111321 4.202630 3.503085 30 C 10.761160 9.499704 8.763775 2.821339 4.821474 31 C 14.401256 13.182317 12.410044 6.442507 1.158718 32 H 2.145581 2.092183 3.114969 8.855551 16.307116 33 H 2.144345 3.227579 2.127810 6.642721 14.104942 34 H 3.952384 4.091135 3.570741 5.754521 13.085390 35 H 6.226163 5.333014 5.869399 7.741116 14.257549 36 H 6.175032 4.658856 4.145576 2.549081 9.697424 37 H 9.241418 8.880268 7.717138 3.332180 7.687864 38 H 11.177337 10.536512 9.463407 4.063949 5.616822 39 H 13.433198 12.585796 11.605103 5.807129 3.477492 40 H 12.606006 11.144349 10.552070 4.838510 3.483958 41 H 10.139813 8.737312 8.109681 2.454472 5.639452 42 H 4.200672 2.486263 2.045090 4.782474 11.975737 43 H 4.004790 3.236583 2.078591 4.666572 11.941979 11 12 13 14 15 11 C 0.000000 12 C 2.084437 0.000000 13 C 3.453467 2.515639 0.000000 14 C 4.237724 3.203301 1.543477 0.000000 15 C 3.952156 3.586315 2.540896 1.563297 0.000000 16 C 4.043189 3.696032 3.549630 2.561537 1.394291 17 C 4.429580 4.636978 4.679309 3.828358 2.392036 18 C 4.796919 5.408645 5.066557 4.355362 2.792459 19 C 4.665253 5.283159 4.387391 3.831263 2.395129 20 C 4.234389 4.445842 3.129585 2.573406 1.390431 21 C 5.580304 4.613976 2.510585 1.468524 2.417333 22 C 6.775531 5.533682 3.598684 2.560042 3.594719 23 C 8.821790 7.250450 5.670171 4.725815 5.816284 24 C 8.984307 7.651592 5.716978 4.780739 5.730664 25 C 10.335761 9.075546 7.033605 6.144004 6.998175 26 C 11.465522 10.062610 8.149820 7.277711 8.207148 27 C 12.719178 11.380231 9.382350 8.532077 9.396708 28 C 12.955132 11.800453 9.640577 8.811602 9.543920 29 C 11.972257 10.977199 8.722389 7.906700 8.531826 30 C 10.635148 9.606953 7.384525 6.537286 7.205948 31 C 14.322460 13.207098 11.011211 10.203709 10.894791 32 H 1.077018 3.123504 4.436190 5.183914 4.688829 33 H 3.141129 1.076057 2.845640 3.322474 4.000132 34 H 4.243370 3.474787 3.778440 2.786214 2.171969 35 H 5.570902 6.356618 6.137605 5.433727 3.870479 36 H 5.826134 5.203382 2.912030 2.183831 2.662875 37 H 9.667261 7.985404 6.581303 5.669855 6.774183 38 H 11.459790 9.910499 8.188062 7.323573 8.346723 39 H 13.599626 12.175466 10.260500 9.418780 10.327984 40 H 12.341202 11.502245 9.172472 8.397349 8.899921 41 H 9.906444 9.041958 6.746751 5.922043 6.466739 42 H 3.735411 3.332568 1.083584 2.172291 2.846590 43 H 4.123334 2.791412 1.088527 2.146697 3.470712 16 17 18 19 20 16 C 0.000000 17 C 1.383217 0.000000 18 C 2.426819 1.395005 0.000000 19 C 2.766458 2.370251 1.372861 0.000000 20 C 2.396520 2.732306 2.382478 1.360228 0.000000 21 C 3.540176 4.676339 4.974466 4.246738 2.979643 22 C 4.472483 5.646716 6.064588 5.451382 4.267679 23 C 6.403285 7.595964 8.191585 7.743790 6.631639 24 C 6.511706 7.599853 7.964665 7.351896 6.274556 25 C 7.810358 8.809217 9.052504 8.381433 7.380342 26 C 8.930988 9.965749 10.301867 9.698632 8.690055 27 C 10.150492 11.122299 11.366744 10.721604 9.768465 28 C 10.383727 11.254343 11.328010 10.592791 9.719231 29 C 9.443206 10.249891 10.209460 9.405232 8.572134 30 C 8.122269 8.986606 9.015259 8.227528 7.326576 31 C 11.740569 12.562999 12.574749 11.821488 10.999746 32 H 4.681331 4.777192 4.971350 4.923628 4.757697 33 H 4.033242 5.127073 6.056973 5.986681 5.063040 34 H 1.079101 2.123215 3.389754 3.843800 3.391025 35 H 3.388375 2.139210 1.084526 2.167361 3.379733 36 H 3.944284 4.863322 4.851978 3.891947 2.678764 37 H 7.254620 8.451217 9.125320 8.749273 7.655091 38 H 8.975674 10.078634 10.552832 10.035162 8.985256 39 H 11.031269 12.026974 12.331304 11.727439 10.763827 40 H 9.856138 10.565035 10.384196 9.518839 8.775196 41 H 7.454315 8.250884 8.166819 7.307629 6.443740 42 H 4.061335 5.011804 5.103531 4.177754 2.932276 43 H 4.392451 5.618053 6.104441 5.448475 4.159938 21 22 23 24 25 21 C 0.000000 22 C 1.382826 0.000000 23 C 3.793036 2.425034 0.000000 24 C 3.527406 2.222022 1.393115 0.000000 25 C 4.798575 3.597959 2.544308 1.468283 0.000000 26 C 6.015042 4.722031 3.012384 2.501616 1.397126 27 C 7.207962 5.974591 4.393093 3.767489 2.414540 28 C 7.398565 6.315926 5.202678 4.255386 2.787317 29 C 6.453388 5.531618 4.953050 3.747518 2.414461 30 C 5.091459 4.150598 3.779916 2.472142 1.397675 31 C 8.775956 7.728012 6.605693 5.683514 4.215462 32 H 6.484191 7.728417 9.833362 9.944572 11.271559 33 H 4.653199 5.332320 6.744770 7.321319 8.770743 34 H 3.867008 4.577252 6.213301 6.551025 7.915362 35 H 5.998911 7.045085 9.116413 8.856009 9.880030 36 H 1.080505 2.085884 4.455175 3.865676 4.915635 37 H 4.835817 3.483720 1.076972 2.223988 2.929047 38 H 6.196761 4.835501 2.706501 2.735155 2.157721 39 H 8.141762 6.862365 5.047391 4.641311 3.394985 40 H 6.931033 6.170199 5.894853 4.613006 3.395210 41 H 4.456867 3.756222 4.048089 2.657633 2.139978 42 H 2.695353 3.896861 6.108446 5.917587 7.108335 43 H 2.832605 3.576379 5.317497 5.502844 6.823002 26 27 28 29 30 26 C 0.000000 27 C 1.382035 0.000000 28 C 2.404001 1.397495 0.000000 29 C 2.783004 2.421319 1.397700 0.000000 30 C 2.410499 2.783389 2.404165 1.381727 0.000000 31 C 3.708796 2.445702 1.428146 2.448107 3.710288 32 H 12.435381 13.669020 13.850524 12.821036 11.501504 33 H 9.645803 10.994508 11.532416 10.818026 9.445476 34 H 8.921886 10.197381 10.571086 9.743367 8.401931 35 H 11.125236 12.142549 12.049067 10.913955 9.776231 36 H 6.239671 7.306165 7.292231 6.200658 4.906401 37 H 2.878592 4.208542 5.252179 5.286936 4.299237 38 H 1.080668 2.125146 3.377189 3.863581 3.396197 39 H 2.141969 1.080049 2.149792 3.398608 3.863415 40 H 3.863159 3.398522 2.149807 1.080178 2.141855 41 H 3.384334 3.863093 3.387746 2.141899 1.079801 42 H 8.305815 9.452746 9.564157 8.548784 7.265892 43 H 7.825861 9.078105 9.441939 8.634231 7.309181 31 32 33 34 35 31 C 0.000000 32 H 15.201165 0.000000 33 H 12.951883 4.152184 0.000000 34 H 11.955250 4.964251 3.560726 0.000000 35 H 13.251095 5.579641 7.024144 4.254083 0.000000 36 H 8.606782 6.629521 5.416629 4.505783 5.822570 37 H 6.582869 10.696238 7.375470 6.956323 10.033571 38 H 4.568866 12.464625 9.388439 8.837371 11.406369 39 H 2.663615 14.570583 11.724460 11.010634 13.108392 40 H 2.667043 13.135319 11.430809 10.256633 11.029503 41 H 4.586999 10.725043 8.990055 7.847393 8.914859 42 H 10.885326 4.574227 3.829846 4.517606 6.137535 43 H 10.816964 5.148439 2.784121 4.424753 7.181986 36 37 38 39 40 36 H 0.000000 37 H 5.529373 0.000000 38 H 6.592584 2.209893 0.000000 39 H 8.304799 4.652899 2.449317 0.000000 40 H 6.521687 6.307823 4.943704 4.288407 0.000000 41 H 4.095533 4.776706 4.284276 4.943136 2.476075 42 H 2.678931 7.081438 8.471518 10.381580 8.886883 43 H 3.385865 6.143140 7.773452 9.895070 9.165687 41 42 43 41 H 0.000000 42 H 6.528437 0.000000 43 H 6.793434 1.780319 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3366378 0.0584630 0.0557306 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.4821917023 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.4469457229 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-47478.chk" B after Tr= -0.000048 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= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 380. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 3308 2647. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 380. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2485 1705. Error on total polarization charges = 0.00602 SCF Done: E(RPW6B95D3) = -1756.79213802 A.U. after 5 cycles NFock= 5 Conv=0.41D-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 -0.000000584 -0.000000070 -0.000000233 2 9 -0.000000992 0.000001117 0.000000376 3 9 0.000000475 -0.000000167 0.000000038 4 8 -0.000000889 -0.000000104 -0.000000178 5 1 -0.000000875 0.000000222 -0.000000040 6 7 -0.000001457 -0.000000474 -0.000000568 7 7 -0.000000530 -0.000000546 -0.000000407 8 7 -0.000000763 -0.000000577 -0.000000471 9 7 0.000000353 0.000000009 0.000000002 10 7 0.000002015 0.000000139 0.000000524 11 6 -0.000000831 -0.000000484 -0.000000442 12 6 -0.000001058 -0.000000529 -0.000000531 13 6 -0.000000419 -0.000000598 -0.000000370 14 6 -0.000000391 -0.000000089 -0.000000192 15 6 -0.000000297 0.000000199 0.000000087 16 6 -0.000000667 0.000000525 0.000000123 17 6 -0.000000624 0.000000811 0.000000290 18 6 -0.000000173 0.000000907 0.000000428 19 6 0.000000196 0.000000398 0.000000322 20 6 0.000000075 0.000000242 0.000000086 21 6 -0.000000004 -0.000000130 -0.000000096 22 6 -0.000000040 -0.000000112 0.000000007 23 6 -0.000000224 -0.000000054 -0.000000105 24 6 0.000000219 -0.000000038 0.000000104 25 6 0.000000610 0.000000020 0.000000122 26 6 0.000000528 -0.000000045 0.000000088 27 6 0.000000858 0.000000051 0.000000219 28 6 0.000001336 0.000000080 0.000000346 29 6 0.000001450 0.000000085 0.000000379 30 6 0.000001091 0.000000057 0.000000236 31 6 0.000001741 0.000000086 0.000000387 32 1 -0.000000920 -0.000000452 -0.000000433 33 1 -0.000001389 -0.000000529 -0.000000587 34 1 -0.000001047 0.000000536 0.000000063 35 1 -0.000000147 0.000001087 0.000000552 36 1 0.000000356 -0.000000134 0.000000010 37 1 -0.000000422 -0.000000044 -0.000000093 38 1 0.000000155 -0.000000053 -0.000000004 39 1 0.000000803 0.000000004 0.000000171 40 1 0.000001816 0.000000108 0.000000435 41 1 0.000001167 0.000000051 0.000000267 42 1 -0.000000021 -0.000000684 -0.000000376 43 1 -0.000000478 -0.000000822 -0.000000536 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002015 RMS 0.000000594 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000135 RMS 0.000000025 Search for a local minimum. Step number 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= -1.36D-12 DEPred=-9.55D-12 R= 1.43D-01 Trust test= 1.43D-01 RLast= 1.13D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 0 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 0 0 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00118 0.00374 0.00562 0.00670 0.01092 Eigenvalues --- 0.01192 0.01448 0.01524 0.01620 0.01842 Eigenvalues --- 0.01854 0.01887 0.01987 0.02093 0.02122 Eigenvalues --- 0.02124 0.02156 0.02182 0.02189 0.02216 Eigenvalues --- 0.02229 0.02235 0.02254 0.02260 0.02309 Eigenvalues --- 0.02316 0.02379 0.02430 0.02508 0.02523 Eigenvalues --- 0.02589 0.03442 0.04340 0.05220 0.05444 Eigenvalues --- 0.05612 0.06220 0.06337 0.07063 0.07480 Eigenvalues --- 0.08066 0.08121 0.09301 0.12795 0.13340 Eigenvalues --- 0.15384 0.15740 0.15838 0.15917 0.15987 Eigenvalues --- 0.16002 0.16007 0.16011 0.16043 0.16127 Eigenvalues --- 0.16250 0.16658 0.19948 0.21680 0.22053 Eigenvalues --- 0.22840 0.23067 0.23343 0.23425 0.23656 Eigenvalues --- 0.23944 0.24360 0.24790 0.24909 0.24939 Eigenvalues --- 0.25208 0.25849 0.25875 0.26305 0.26692 Eigenvalues --- 0.27597 0.31336 0.33003 0.34352 0.34673 Eigenvalues --- 0.34937 0.35396 0.35500 0.35800 0.35862 Eigenvalues --- 0.35884 0.35951 0.35999 0.36098 0.36286 Eigenvalues --- 0.36454 0.36566 0.37041 0.38380 0.39857 Eigenvalues --- 0.40607 0.41202 0.41747 0.42306 0.43012 Eigenvalues --- 0.43751 0.44637 0.45067 0.46122 0.46270 Eigenvalues --- 0.46810 0.47257 0.47452 0.47828 0.49460 Eigenvalues --- 0.49959 0.51695 0.52344 0.52817 0.53536 Eigenvalues --- 0.53623 0.54434 0.54755 0.56347 0.57064 Eigenvalues --- 0.60987 0.67491 1.28703 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 163 162 161 160 159 158 157 156 155 154 RFO step: Lambda=-6.00854694D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.17850229D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001647 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34424 -0.00000 0.00000 -0.00000 -0.00000 3.34424 R2 3.19374 0.00000 0.00000 -0.00000 -0.00000 3.19374 R3 2.53761 0.00000 0.00000 -0.00000 -0.00000 2.53761 R4 2.57882 0.00000 0.00000 -0.00000 -0.00000 2.57882 R5 1.82276 -0.00000 0.00000 -0.00000 -0.00000 1.82276 R6 2.66387 0.00000 0.00000 0.00000 0.00000 2.66387 R7 2.56532 -0.00000 0.00000 0.00000 0.00000 2.56532 R8 2.48643 0.00000 0.00000 0.00000 0.00000 2.48643 R9 2.55376 0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48837 -0.00000 0.00000 -0.00000 -0.00000 2.48837 R11 2.54294 -0.00000 0.00000 -0.00000 -0.00000 2.54294 R12 2.71707 0.00000 0.00000 0.00000 0.00000 2.71707 R13 2.52435 -0.00000 0.00000 -0.00000 -0.00000 2.52435 R14 2.53347 0.00000 0.00000 0.00000 0.00000 2.53347 R15 2.18966 0.00000 0.00000 0.00000 0.00000 2.18966 R16 2.03527 -0.00000 0.00000 0.00000 0.00000 2.03527 R17 2.03345 -0.00000 0.00000 -0.00000 -0.00000 2.03345 R18 2.91675 -0.00000 0.00000 -0.00000 -0.00000 2.91675 R19 2.04768 0.00000 0.00000 -0.00000 -0.00000 2.04768 R20 2.05702 0.00000 0.00000 0.00000 0.00000 2.05702 R21 2.95420 -0.00000 0.00000 -0.00000 -0.00000 2.95420 R22 2.77511 -0.00000 0.00000 -0.00000 -0.00000 2.77511 R23 2.63483 -0.00000 0.00000 0.00000 0.00000 2.63483 R24 2.62753 -0.00000 0.00000 -0.00000 -0.00000 2.62753 R25 2.61390 0.00000 0.00000 -0.00000 -0.00000 2.61390 R26 2.03921 -0.00000 0.00000 -0.00000 -0.00000 2.03921 R27 2.63618 0.00000 0.00000 0.00000 0.00000 2.63618 R28 2.59433 -0.00000 0.00000 -0.00000 -0.00000 2.59433 R29 2.04946 0.00000 0.00000 0.00000 0.00000 2.04946 R30 2.57046 -0.00000 0.00000 -0.00000 -0.00000 2.57046 R31 2.61316 -0.00000 0.00000 0.00000 0.00000 2.61316 R32 2.04186 0.00000 0.00000 0.00000 0.00000 2.04186 R33 2.63261 0.00000 0.00000 0.00000 0.00000 2.63261 R34 2.03518 0.00000 0.00000 0.00000 0.00000 2.03518 R35 2.77465 -0.00000 0.00000 -0.00000 -0.00000 2.77465 R36 2.64018 -0.00000 0.00000 0.00000 0.00000 2.64018 R37 2.64122 0.00000 0.00000 0.00000 0.00000 2.64122 R38 2.61167 0.00000 0.00000 0.00000 0.00000 2.61167 R39 2.04217 0.00000 0.00000 -0.00000 -0.00000 2.04217 R40 2.64088 0.00000 0.00000 0.00000 0.00000 2.64088 R41 2.04100 0.00000 0.00000 0.00000 0.00000 2.04100 R42 2.64127 0.00000 0.00000 -0.00000 -0.00000 2.64127 R43 2.69881 -0.00000 0.00000 -0.00000 -0.00000 2.69881 R44 2.61109 0.00000 0.00000 0.00000 0.00000 2.61109 R45 2.04124 -0.00000 0.00000 -0.00000 -0.00000 2.04124 R46 2.04053 0.00000 0.00000 -0.00000 -0.00000 2.04053 A1 1.55286 -0.00000 0.00000 -0.00000 -0.00000 1.55286 A2 1.89948 0.00000 0.00000 0.00000 0.00000 1.89948 A3 1.78828 -0.00000 0.00000 -0.00000 -0.00000 1.78828 A4 1.78391 0.00000 0.00000 0.00000 0.00000 1.78391 A5 1.91521 -0.00000 0.00000 -0.00000 -0.00000 1.91521 A6 2.10281 -0.00000 0.00000 -0.00000 -0.00000 2.10281 A7 2.25650 0.00000 0.00000 0.00000 0.00000 2.25650 A8 1.95894 -0.00000 0.00000 0.00000 0.00000 1.95894 A9 2.01197 0.00000 0.00000 0.00000 0.00000 2.01197 A10 2.15007 -0.00000 0.00000 -0.00000 -0.00000 2.15007 A11 2.12112 0.00000 0.00000 0.00000 0.00000 2.12112 A12 1.92524 0.00000 0.00000 0.00000 0.00000 1.92524 A13 2.21875 -0.00000 0.00000 0.00000 0.00000 2.21875 A14 2.13919 -0.00000 0.00000 -0.00000 -0.00000 2.13919 A15 1.93450 0.00000 0.00000 0.00000 0.00000 1.93450 A16 1.87756 -0.00000 0.00000 -0.00000 -0.00000 1.87756 A17 1.91910 -0.00000 0.00000 0.00000 0.00000 1.91910 A18 1.92570 -0.00000 0.00000 -0.00000 -0.00000 1.92570 A19 1.88581 -0.00000 0.00000 0.00000 0.00000 1.88581 A20 1.92151 0.00000 0.00000 -0.00000 -0.00000 1.92151 A21 1.83263 0.00000 0.00000 0.00000 0.00000 1.83263 A22 1.94308 0.00000 0.00000 0.00000 0.00000 1.94308 A23 1.95931 -0.00000 0.00000 -0.00000 -0.00000 1.95931 A24 1.91532 -0.00000 0.00000 0.00000 0.00000 1.91532 A25 1.97051 0.00000 0.00000 0.00000 0.00000 1.97051 A26 1.84494 0.00000 0.00000 -0.00000 -0.00000 1.84494 A27 2.09276 0.00000 0.00000 0.00000 0.00000 2.09276 A28 2.11351 -0.00000 0.00000 -0.00000 -0.00000 2.11351 A29 2.07288 0.00000 0.00000 0.00000 0.00000 2.07288 A30 2.07531 -0.00000 0.00000 0.00000 0.00000 2.07531 A31 2.13493 0.00000 0.00000 -0.00000 -0.00000 2.13493 A32 2.07045 0.00000 0.00000 0.00000 0.00000 2.07045 A33 2.06678 0.00000 0.00000 0.00000 0.00000 2.06678 A34 2.08972 0.00000 0.00000 0.00000 0.00000 2.08972 A35 2.12474 -0.00000 0.00000 -0.00000 -0.00000 2.12474 A36 2.05626 -0.00000 0.00000 -0.00000 -0.00000 2.05626 A37 2.07205 -0.00000 0.00000 -0.00000 -0.00000 2.07205 A38 2.15264 0.00000 0.00000 0.00000 0.00000 2.15264 A39 2.11738 0.00000 0.00000 0.00000 0.00000 2.11738 A40 2.05698 -0.00000 0.00000 -0.00000 -0.00000 2.05698 A41 2.11133 0.00000 0.00000 0.00000 0.00000 2.11133 A42 2.11337 -0.00000 0.00000 -0.00000 -0.00000 2.11337 A43 2.22921 -0.00000 0.00000 -0.00000 -0.00000 2.22921 A44 2.04357 0.00000 0.00000 0.00000 0.00000 2.04357 A45 2.01020 0.00000 0.00000 0.00000 0.00000 2.01020 A46 1.96628 0.00000 0.00000 0.00000 0.00000 1.96628 A47 2.19193 -0.00000 0.00000 -0.00000 -0.00000 2.19193 A48 2.12377 0.00000 0.00000 0.00000 0.00000 2.12377 A49 1.94758 0.00000 0.00000 0.00000 0.00000 1.94758 A50 2.10236 -0.00000 0.00000 -0.00000 -0.00000 2.10236 A51 2.23321 -0.00000 0.00000 0.00000 0.00000 2.23321 A52 1.99908 -0.00000 0.00000 -0.00000 -0.00000 1.99908 A53 2.09328 -0.00000 0.00000 -0.00000 -0.00000 2.09328 A54 2.19076 0.00000 0.00000 0.00000 0.00000 2.19076 A55 2.12246 -0.00000 0.00000 0.00000 0.00000 2.12246 A56 2.08037 0.00000 0.00000 -0.00000 -0.00000 2.08037 A57 2.08036 0.00000 0.00000 -0.00000 -0.00000 2.08036 A58 2.10554 -0.00000 0.00000 0.00000 0.00000 2.10554 A59 2.10442 -0.00000 0.00000 0.00000 0.00000 2.10442 A60 2.07321 0.00000 0.00000 -0.00000 -0.00000 2.07321 A61 2.08986 0.00000 0.00000 0.00000 0.00000 2.08986 A62 2.10170 -0.00000 0.00000 -0.00000 -0.00000 2.10170 A63 2.09162 0.00000 0.00000 0.00000 0.00000 2.09162 A64 2.09527 -0.00000 0.00000 -0.00000 -0.00000 2.09527 A65 2.09238 -0.00000 0.00000 0.00000 0.00000 2.09238 A66 2.09554 0.00000 0.00000 0.00000 0.00000 2.09554 A67 2.09022 0.00000 0.00000 0.00000 0.00000 2.09022 A68 2.09117 0.00000 0.00000 0.00000 0.00000 2.09117 A69 2.10179 -0.00000 0.00000 -0.00000 -0.00000 2.10179 A70 2.10512 -0.00000 0.00000 0.00000 0.00000 2.10512 A71 2.07568 -0.00000 0.00000 -0.00000 -0.00000 2.07568 A72 2.10239 0.00000 0.00000 -0.00000 -0.00000 2.10239 A73 3.14039 0.00000 0.00000 0.00000 0.00000 3.14039 A74 3.14133 -0.00000 0.00000 -0.00000 -0.00000 3.14133 D1 -0.00331 -0.00000 0.00000 -0.00000 -0.00000 -0.00331 D2 3.08612 0.00000 0.00000 0.00000 0.00000 3.08612 D3 -0.00231 0.00000 0.00000 0.00000 0.00000 -0.00231 D4 3.13036 0.00000 0.00000 0.00000 0.00000 3.13036 D5 -2.86311 -0.00000 0.00000 -0.00000 -0.00000 -2.86312 D6 -0.79163 -0.00000 0.00000 -0.00000 -0.00000 -0.79163 D7 1.27286 -0.00000 0.00000 -0.00000 -0.00000 1.27285 D8 0.00409 -0.00000 0.00000 -0.00000 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D27 -3.08352 -0.00000 0.00000 -0.00000 -0.00000 -3.08352 D28 -0.01022 0.00000 0.00000 0.00000 0.00000 -0.01022 D29 -3.14069 0.00000 0.00000 -0.00000 -0.00000 -3.14069 D30 1.21083 0.00000 0.00000 0.00000 0.00000 1.21083 D31 -0.87924 -0.00000 0.00000 0.00000 0.00000 -0.87924 D32 -2.93236 -0.00000 0.00000 0.00000 0.00000 -2.93236 D33 -2.99446 0.00000 0.00000 0.00000 0.00000 -2.99446 D34 1.19865 -0.00000 0.00000 0.00000 0.00000 1.19865 D35 -0.85447 -0.00000 0.00000 0.00000 0.00000 -0.85447 D36 -0.89297 0.00000 0.00000 0.00000 0.00000 -0.89297 D37 -2.98304 -0.00000 0.00000 0.00000 0.00000 -2.98304 D38 1.24702 -0.00000 0.00000 0.00000 0.00000 1.24702 D39 -0.07081 -0.00000 0.00000 0.00000 0.00000 -0.07081 D40 -3.11477 -0.00000 0.00000 0.00000 0.00000 -3.11477 D41 1.95042 0.00000 0.00000 0.00000 0.00000 1.95042 D42 -1.09354 0.00000 0.00000 0.00000 0.00000 -1.09354 D43 -2.20289 0.00000 0.00000 0.00000 0.00000 -2.20289 D44 1.03634 0.00000 0.00000 0.00000 0.00000 1.03634 D45 0.08882 -0.00000 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0.00000 -3.10264 D64 0.10828 0.00000 0.00000 0.00000 0.00000 0.10828 D65 0.10687 0.00000 0.00000 0.00000 0.00000 0.10687 D66 -2.96539 0.00000 0.00000 0.00000 0.00000 -2.96539 D67 -0.04617 -0.00000 0.00000 -0.00000 -0.00000 -0.04617 D68 3.02264 -0.00000 0.00000 -0.00000 -0.00000 3.02264 D69 3.03001 -0.00000 0.00000 0.00000 0.00000 3.03001 D70 -0.05150 0.00000 0.00000 0.00000 0.00000 -0.05150 D71 0.09394 -0.00000 0.00000 -0.00000 -0.00000 0.09394 D72 -3.10423 -0.00000 0.00000 0.00000 0.00000 -3.10423 D73 -3.07043 -0.00000 0.00000 -0.00000 -0.00000 -3.07043 D74 0.01459 -0.00000 0.00000 0.00000 0.00000 0.01459 D75 0.00762 -0.00000 0.00000 -0.00000 -0.00000 0.00762 D76 3.13738 -0.00000 0.00000 0.00000 0.00000 3.13738 D77 -3.12421 -0.00000 0.00000 -0.00000 -0.00000 -3.12421 D78 0.00554 -0.00000 0.00000 -0.00000 -0.00000 0.00554 D79 -3.06106 -0.00000 0.00000 -0.00003 -0.00003 -3.06109 D80 0.08038 -0.00000 0.00000 -0.00003 -0.00003 0.08035 D81 0.09296 -0.00000 0.00000 -0.00003 -0.00003 0.09294 D82 -3.04878 -0.00000 0.00000 -0.00003 -0.00003 -3.04881 D83 -3.13844 0.00000 0.00000 -0.00000 -0.00000 -3.13844 D84 0.01037 -0.00000 0.00000 -0.00000 -0.00000 0.01037 D85 0.00330 0.00000 0.00000 -0.00000 -0.00000 0.00330 D86 -3.13107 -0.00000 0.00000 -0.00000 -0.00000 -3.13107 D87 3.13867 0.00000 0.00000 0.00000 0.00000 3.13867 D88 -0.00176 -0.00000 0.00000 0.00000 0.00000 -0.00176 D89 -0.00307 0.00000 0.00000 0.00000 0.00000 -0.00307 D90 3.13969 -0.00000 0.00000 0.00000 0.00000 3.13969 D91 -0.00119 -0.00000 0.00000 0.00000 0.00000 -0.00119 D92 -3.14033 -0.00000 0.00000 -0.00000 -0.00000 -3.14033 D93 3.13331 -0.00000 0.00000 0.00000 0.00000 3.13331 D94 -0.00583 0.00000 0.00000 0.00000 0.00000 -0.00583 D95 -0.00119 0.00000 0.00000 0.00000 0.00000 -0.00119 D96 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 D97 3.13796 0.00000 0.00000 0.00000 0.00000 3.13796 D98 -0.00250 0.00000 0.00000 0.00000 0.00000 -0.00250 D99 0.00142 0.00000 0.00000 -0.00000 -0.00000 0.00142 D100 -3.14100 0.00000 0.00000 -0.00000 -0.00000 -3.14100 D101 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D102 -0.00054 0.00000 0.00000 0.00000 0.00000 -0.00054 D103 0.00073 -0.00000 0.00000 -0.00000 -0.00000 0.00073 D104 3.14114 0.00000 0.00000 -0.00000 -0.00000 3.14114 D105 -3.14003 -0.00000 0.00000 -0.00000 -0.00000 -3.14003 D106 0.00038 0.00000 0.00000 -0.00000 -0.00000 0.00038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000101 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-2.373481D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230427 5.330084 7.763598 2 9 0 -0.203583 7.355422 1.467820 3 9 0 3.054929 10.102380 4.835538 4 8 0 2.795749 5.892482 5.092402 5 1 0 1.848589 5.713659 5.056492 6 7 0 4.825376 6.250016 1.486282 7 7 0 4.794776 8.246450 2.543001 8 7 0 4.713263 7.233246 3.433529 9 7 0 1.924308 7.702738 8.770838 10 7 0 -0.168177 9.200037 15.905340 11 6 0 4.864255 7.603943 1.395707 12 6 0 4.719673 6.055157 2.783236 13 6 0 4.478087 7.503273 4.826038 14 6 0 2.992694 7.285281 5.184378 15 6 0 2.086294 8.055937 4.170265 16 6 0 1.291248 7.347089 3.270552 17 6 0 0.557311 8.048027 2.330704 18 6 0 0.529594 9.442637 2.312422 19 6 0 1.357711 10.111251 3.179560 20 6 0 2.140996 9.441471 4.067297 21 6 0 2.641614 7.810412 6.510102 22 6 0 2.259320 7.094469 7.629693 23 6 0 1.765553 5.490817 9.380488 24 6 0 1.654981 6.829082 9.751420 25 6 0 1.266452 7.316553 11.080808 26 6 0 1.070441 6.442315 12.152838 27 6 0 0.701217 6.922705 13.394981 28 6 0 0.523251 8.296112 13.582258 29 6 0 0.719732 9.179049 12.516715 30 6 0 1.088526 8.688660 11.278700 31 6 0 0.141664 8.795879 14.864532 32 1 0 4.952236 8.129959 0.460007 33 1 0 4.647790 5.110999 3.294407 34 1 0 1.281013 6.268618 3.235139 35 1 0 -0.185329 9.941255 1.667084 36 1 0 2.660963 8.883477 6.635186 37 1 0 1.585635 4.618593 9.986066 38 1 0 1.211374 5.378262 12.027252 39 1 0 0.551771 6.243774 14.221556 40 1 0 0.581663 10.239936 12.665847 41 1 0 1.242886 9.360578 10.447635 42 1 0 4.763423 8.531825 5.012633 43 1 0 5.075303 6.832100 5.440654 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.047213 0.000000 3 F 5.659342 5.431870 0.000000 4 O 2.787681 4.926843 4.225684 0.000000 5 H 2.760680 4.448074 4.556858 0.964561 0.000000 6 N 6.854541 5.149048 5.403029 4.153471 4.679246 7 N 6.506589 5.189753 3.424510 4.004587 4.627384 8 N 5.341909 5.296632 3.598282 2.868165 3.626225 9 N 2.595714 7.614631 4.745858 4.191340 4.214088 10 N 9.328334 14.554925 11.564737 11.689500 11.572367 11 C 7.256550 5.074439 4.620421 4.568738 5.105757 12 C 5.614809 5.259225 4.833563 3.010015 3.677966 13 C 4.289986 5.763464 2.963246 2.344325 3.189057 14 C 3.325090 4.902439 2.839298 1.409658 1.948159 15 C 4.512548 3.610743 2.359825 2.456462 2.515585 16 C 5.013764 2.341886 3.626484 2.774625 2.483607 17 C 6.301021 1.342844 4.090558 4.157398 3.813999 18 C 7.037133 2.367988 3.630247 5.046518 4.814036 19 C 6.680913 3.600317 2.371265 4.850251 4.806522 20 C 5.529389 4.075037 1.364650 3.751648 3.867892 21 C 2.809333 5.807474 2.868469 2.389997 2.671748 22 C 1.769695 6.640983 4.181845 2.858387 2.949016 23 C 1.690052 8.364482 6.601937 4.428354 4.330530 24 C 2.555302 8.505840 6.069615 4.887230 4.829493 25 C 3.984870 9.724816 7.068443 6.342534 6.261033 26 C 4.674191 10.799375 8.418857 7.288948 7.175973 27 C 6.048752 11.969256 9.429441 8.624456 8.503450 28 C 6.750451 12.172625 9.283163 9.111495 9.006346 29 C 6.299909 11.236378 8.081223 8.380441 8.302901 30 C 4.993988 9.985010 6.883290 7.000250 6.938602 31 C 8.173000 13.478353 10.524960 10.534155 10.421676 32 H 8.281907 5.310185 5.160959 5.578156 6.049694 33 H 5.085794 5.648864 5.461335 2.696953 3.362092 34 H 4.721141 2.551192 4.517277 2.425970 1.986819 35 H 8.016624 2.593563 4.534792 6.083765 5.787700 36 H 3.753036 6.102642 2.208996 3.368145 3.633176 37 H 2.421021 9.124256 7.665421 5.199530 5.056581 38 H 4.384010 10.835722 8.799815 7.132097 7.007855 39 H 6.734830 12.824355 10.452367 9.407459 9.271524 40 H 7.131417 11.590204 8.212777 9.008862 8.943968 41 H 4.942083 9.313968 5.943854 6.566399 6.536920 42 H 4.922908 6.214561 2.327436 3.293059 4.054656 43 H 3.968052 6.627511 3.891376 2.490086 3.436593 6 7 8 9 10 6 N 0.000000 7 N 2.259058 0.000000 8 N 2.184281 1.351394 0.000000 9 N 7.974419 6.879038 6.040328 0.000000 10 N 15.541797 14.286089 13.536720 7.584294 0.000000 11 C 1.357510 1.316787 2.076760 7.940127 15.440283 12 C 1.315764 2.205701 1.345666 6.810284 14.351689 13 C 3.584025 2.421747 1.437812 4.703512 12.133331 14 C 4.255163 3.338894 2.455308 3.765424 11.340037 15 C 4.238832 3.165464 2.849661 4.616953 12.004315 16 C 4.108194 3.689565 3.427785 5.548008 12.853062 17 C 4.707683 4.247418 4.376303 6.592665 13.642734 18 C 5.415633 4.435742 4.862239 6.832540 13.612978 19 C 5.459032 3.961832 4.427995 6.114275 12.849285 20 C 4.904378 3.285438 3.448837 5.019307 12.063575 21 C 5.695825 4.534769 3.753685 2.374247 9.904367 22 C 6.711129 5.799140 4.863012 1.335828 8.877640 23 C 8.500435 7.970002 6.862316 2.299885 7.750569 24 C 8.871259 7.989277 7.030802 1.340654 6.842227 25 C 10.288750 9.284822 8.388583 2.432668 5.374177 26 C 11.309817 10.463008 9.482725 3.708865 4.818763 27 C 12.620552 11.673688 10.743532 4.846350 3.499141 28 C 13.000286 11.836959 11.030983 5.046268 2.586864 29 C 12.128726 10.814374 10.111316 4.202629 3.503085 30 C 10.761157 9.499699 8.763770 2.821337 4.821474 31 C 14.401256 13.182316 12.410043 6.442506 1.158718 32 H 2.145581 2.092183 3.114969 8.855551 16.307116 33 H 2.144345 3.227579 2.127810 6.642722 14.104942 34 H 3.952387 4.091138 3.570743 5.754519 13.085388 35 H 6.226163 5.333015 5.869399 7.741114 14.257547 36 H 6.175032 4.658856 4.145576 2.549082 9.697423 37 H 9.241418 8.880267 7.717137 3.332181 7.687866 38 H 11.177345 10.536522 9.463418 4.063951 5.616822 39 H 13.433203 12.585803 11.605111 5.807130 3.477492 40 H 12.606000 11.144340 10.552061 4.838508 3.483958 41 H 10.139808 8.737302 8.109670 2.454469 5.639452 42 H 4.200672 2.486263 2.045090 4.782475 11.975736 43 H 4.004790 3.236583 2.078591 4.666573 11.941979 11 12 13 14 15 11 C 0.000000 12 C 2.084437 0.000000 13 C 3.453467 2.515640 0.000000 14 C 4.237725 3.203302 1.543477 0.000000 15 C 3.952157 3.586315 2.540896 1.563297 0.000000 16 C 4.043191 3.696033 3.549630 2.561537 1.394291 17 C 4.429582 4.636978 4.679309 3.828358 2.392036 18 C 4.796920 5.408645 5.066556 4.355362 2.792459 19 C 4.665252 5.283158 4.387390 3.831263 2.395129 20 C 4.234388 4.445841 3.129584 2.573405 1.390431 21 C 5.580305 4.613976 2.510586 1.468524 2.417333 22 C 6.775532 5.533683 3.598684 2.560041 3.594718 23 C 8.821790 7.250451 5.670171 4.725814 5.816282 24 C 8.984308 7.651593 5.716979 4.780739 5.730662 25 C 10.335762 9.075547 7.033606 6.144003 6.998173 26 C 11.465526 10.062616 8.149827 7.277712 8.207143 27 C 12.719181 11.380236 9.382356 8.532077 9.396704 28 C 12.955132 11.800454 9.640576 8.811602 9.543919 29 C 11.972253 10.977196 8.722383 7.906698 8.531828 30 C 10.635144 9.606949 7.384518 6.537285 7.205950 31 C 14.322459 13.207098 11.011211 10.203709 10.894790 32 H 1.077018 3.123504 4.436190 5.183914 4.688830 33 H 3.141129 1.076057 2.845640 3.322474 4.000132 34 H 4.243374 3.474789 3.778441 2.786214 2.171969 35 H 5.570904 6.356618 6.137605 5.433727 3.870479 36 H 5.826134 5.203383 2.912030 2.183831 2.662874 37 H 9.667261 7.985403 6.581302 5.669854 6.774181 38 H 11.459797 9.910509 8.188075 7.323575 8.346716 39 H 13.599632 12.175473 10.260509 9.418781 10.327978 40 H 12.341196 11.502239 9.172461 8.397347 8.899925 41 H 9.906437 9.041951 6.746737 5.922041 6.466745 42 H 3.735410 3.332568 1.083584 2.172291 2.846590 43 H 4.123334 2.791413 1.088527 2.146697 3.470712 16 17 18 19 20 16 C 0.000000 17 C 1.383217 0.000000 18 C 2.426819 1.395005 0.000000 19 C 2.766457 2.370251 1.372861 0.000000 20 C 2.396520 2.732306 2.382478 1.360228 0.000000 21 C 3.540175 4.676339 4.974465 4.246738 2.979642 22 C 4.472481 5.646715 6.064587 5.451381 4.267679 23 C 6.403283 7.595961 8.191583 7.743788 6.631638 24 C 6.511704 7.599851 7.964663 7.351895 6.274555 25 C 7.810355 8.809214 9.052502 8.381431 7.380342 26 C 8.930979 9.965738 10.301856 9.698626 8.690052 27 C 10.150483 11.122288 11.366734 10.721598 9.768462 28 C 10.383725 11.254340 11.328008 10.592790 9.719230 29 C 9.443211 10.249898 10.209467 9.405237 8.572136 30 C 8.122275 8.986614 9.015266 8.227533 7.326579 31 C 11.740567 12.562997 12.574747 11.821487 10.999746 32 H 4.681334 4.777195 4.971351 4.923627 4.757696 33 H 4.033242 5.127073 6.056973 5.986679 5.063038 34 H 1.079101 2.123215 3.389754 3.843800 3.391025 35 H 3.388375 2.139210 1.084526 2.167361 3.379733 36 H 3.944283 4.863321 4.851977 3.891947 2.678764 37 H 7.254618 8.451215 9.125318 8.749272 7.655090 38 H 8.975659 10.078615 10.552814 10.035151 8.985252 39 H 11.031256 12.026958 12.331289 11.727429 10.763823 40 H 9.856147 10.565048 10.384209 9.518847 8.775200 41 H 7.454327 8.250901 8.166836 7.307641 6.443746 42 H 4.061336 5.011804 5.103531 4.177753 2.932275 43 H 4.392452 5.618053 6.104441 5.448474 4.159938 21 22 23 24 25 21 C 0.000000 22 C 1.382826 0.000000 23 C 3.793036 2.425034 0.000000 24 C 3.527406 2.222022 1.393115 0.000000 25 C 4.798575 3.597958 2.544308 1.468283 0.000000 26 C 6.015043 4.722032 3.012384 2.501617 1.397126 27 C 7.207963 5.974591 4.393094 3.767489 2.414540 28 C 7.398565 6.315926 5.202679 4.255386 2.787317 29 C 6.453386 5.531617 4.953051 3.747518 2.414461 30 C 5.091457 4.150597 3.779917 2.472142 1.397675 31 C 8.775956 7.728012 6.605694 5.683515 4.215462 32 H 6.484191 7.728417 9.833362 9.944573 11.271559 33 H 4.653199 5.332320 6.744770 7.321320 8.770744 34 H 3.867007 4.577250 6.213297 6.551022 7.915359 35 H 5.998910 7.045084 9.116410 8.856007 9.880027 36 H 1.080505 2.085884 4.455175 3.865677 4.915635 37 H 4.835817 3.483720 1.076972 2.223989 2.929048 38 H 6.196764 4.835502 2.706500 2.735156 2.157721 39 H 8.141764 6.862366 5.047390 4.641312 3.394985 40 H 6.931030 6.170198 5.894854 4.613006 3.395210 41 H 4.456863 3.756220 4.048091 2.657633 2.139977 42 H 2.695353 3.896861 6.108446 5.917588 7.108336 43 H 2.832606 3.576379 5.317497 5.502846 6.823004 26 27 28 29 30 26 C 0.000000 27 C 1.382035 0.000000 28 C 2.404001 1.397495 0.000000 29 C 2.783004 2.421319 1.397700 0.000000 30 C 2.410499 2.783389 2.404165 1.381727 0.000000 31 C 3.708796 2.445702 1.428146 2.448107 3.710288 32 H 12.435384 13.669023 13.850523 12.821033 11.501501 33 H 9.645809 10.994513 11.532417 10.818023 9.445472 34 H 8.921876 10.197372 10.571084 9.743372 8.401936 35 H 11.125222 12.142536 12.049065 10.913963 9.776240 36 H 6.239673 7.306167 7.292231 6.200655 4.906398 37 H 2.878592 4.208542 5.252181 5.286939 4.299240 38 H 1.080668 2.125146 3.377189 3.863581 3.396197 39 H 2.141969 1.080049 2.149792 3.398608 3.863415 40 H 3.863159 3.398522 2.149807 1.080178 2.141855 41 H 3.384334 3.863093 3.387746 2.141899 1.079801 42 H 8.305823 9.452754 9.564157 8.548776 7.265883 43 H 7.825872 9.078114 9.441940 8.634223 7.309171 31 32 33 34 35 31 C 0.000000 32 H 15.201165 0.000000 33 H 12.951884 4.152184 0.000000 34 H 11.955248 4.964255 3.560727 0.000000 35 H 13.251093 5.579642 7.024143 4.254083 0.000000 36 H 8.606782 6.629521 5.416629 4.505782 5.822569 37 H 6.582872 10.696237 7.375470 6.956320 10.033569 38 H 4.568866 12.464632 9.388448 8.837354 11.406348 39 H 2.663615 14.570587 11.724467 11.010620 13.108373 40 H 2.667043 13.135313 11.430803 10.256642 11.029518 41 H 4.586999 10.725037 8.990048 7.847405 8.914879 42 H 10.885325 4.574227 3.829846 4.517607 6.137535 43 H 10.816964 5.148439 2.784122 4.424754 7.181986 36 37 38 39 40 36 H 0.000000 37 H 5.529373 0.000000 38 H 6.592588 2.209889 0.000000 39 H 8.304802 4.652898 2.449317 0.000000 40 H 6.521683 6.307827 4.943704 4.288407 0.000000 41 H 4.095527 4.776709 4.284276 4.943136 2.476075 42 H 2.678931 7.081437 8.471534 10.381592 8.886869 43 H 3.385866 6.143140 7.773472 9.895085 9.165673 41 42 43 41 H 0.000000 42 H 6.528420 0.000000 43 H 6.793415 1.780319 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3366377 0.0584630 0.0557307 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.4822877605 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.4470417805 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-47478.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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 226. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3197 1101. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 247. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3152 1081. Error on total polarization charges = 0.00602 SCF Done: E(RPW6B95D3) = -1756.79213802 A.U. after 5 cycles NFock= 5 Conv=0.30D-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 -0.000000569 -0.000000093 -0.000000139 2 9 -0.000001004 0.000001112 0.000000370 3 9 0.000000439 -0.000000125 0.000000020 4 8 -0.000000832 -0.000000060 -0.000000247 5 1 -0.000000906 0.000000229 -0.000000092 6 7 -0.000001284 -0.000000491 -0.000000542 7 7 -0.000000519 -0.000000560 -0.000000372 8 7 -0.000000675 -0.000000567 -0.000000464 9 7 0.000000325 -0.000000095 0.000000135 10 7 0.000002019 0.000000135 0.000000519 11 6 -0.000000966 -0.000000468 -0.000000464 12 6 -0.000001232 -0.000000519 -0.000000498 13 6 -0.000000341 -0.000000596 -0.000000408 14 6 -0.000000383 -0.000000185 -0.000000194 15 6 -0.000000344 0.000000235 0.000000006 16 6 -0.000000687 0.000000524 0.000000149 17 6 -0.000000604 0.000000801 0.000000327 18 6 -0.000000197 0.000000824 0.000000375 19 6 0.000000202 0.000000539 0.000000338 20 6 0.000000104 0.000000183 0.000000134 21 6 0.000000013 -0.000000093 -0.000000044 22 6 -0.000000036 -0.000000099 -0.000000064 23 6 -0.000000275 -0.000000005 -0.000000031 24 6 0.000000247 -0.000000017 -0.000000011 25 6 0.000000622 -0.000000008 0.000000130 26 6 0.000000522 0.000000008 0.000000100 27 6 0.000000899 0.000000008 0.000000184 28 6 0.000001344 0.000000070 0.000000335 29 6 0.000001444 0.000000068 0.000000325 30 6 0.000001080 0.000000028 0.000000254 31 6 0.000001726 0.000000097 0.000000399 32 1 -0.000000909 -0.000000445 -0.000000437 33 1 -0.000001398 -0.000000547 -0.000000589 34 1 -0.000001037 0.000000534 0.000000054 35 1 -0.000000142 0.000001109 0.000000545 36 1 0.000000370 -0.000000141 0.000000003 37 1 -0.000000421 0.000000001 -0.000000122 38 1 0.000000163 -0.000000025 0.000000016 39 1 0.000000808 0.000000018 0.000000183 40 1 0.000001803 0.000000115 0.000000446 41 1 0.000001147 0.000000042 0.000000288 42 1 -0.000000018 -0.000000714 -0.000000370 43 1 -0.000000498 -0.000000824 -0.000000546 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002019 RMS 0.000000593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000085 RMS 0.000000019 Search for a local minimum. Step number 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= 2.50D-11 DEPred=-2.37D-12 R=-1.05D+01 Trust test=-1.05D+01 RLast= 5.64D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 0 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 0 0 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00118 0.00374 0.00562 0.00670 0.01092 Eigenvalues --- 0.01192 0.01448 0.01524 0.01620 0.01842 Eigenvalues --- 0.01854 0.01887 0.01987 0.02093 0.02122 Eigenvalues --- 0.02124 0.02156 0.02182 0.02189 0.02216 Eigenvalues --- 0.02229 0.02235 0.02254 0.02260 0.02309 Eigenvalues --- 0.02316 0.02379 0.02430 0.02508 0.02523 Eigenvalues --- 0.02589 0.03442 0.04340 0.05220 0.05444 Eigenvalues --- 0.05612 0.06220 0.06337 0.07063 0.07480 Eigenvalues --- 0.08066 0.08121 0.09301 0.12795 0.13340 Eigenvalues --- 0.15384 0.15740 0.15838 0.15917 0.15987 Eigenvalues --- 0.16002 0.16007 0.16011 0.16043 0.16127 Eigenvalues --- 0.16250 0.16658 0.19948 0.21680 0.22053 Eigenvalues --- 0.22840 0.23067 0.23343 0.23425 0.23656 Eigenvalues --- 0.23944 0.24360 0.24790 0.24909 0.24939 Eigenvalues --- 0.25208 0.25849 0.25875 0.26305 0.26692 Eigenvalues --- 0.27597 0.31336 0.33003 0.34352 0.34673 Eigenvalues --- 0.34937 0.35396 0.35500 0.35800 0.35862 Eigenvalues --- 0.35884 0.35951 0.35999 0.36098 0.36286 Eigenvalues --- 0.36454 0.36566 0.37041 0.38380 0.39857 Eigenvalues --- 0.40607 0.41202 0.41747 0.42306 0.43012 Eigenvalues --- 0.43751 0.44637 0.45067 0.46122 0.46270 Eigenvalues --- 0.46810 0.47257 0.47452 0.47828 0.49460 Eigenvalues --- 0.49959 0.51695 0.52344 0.52817 0.53536 Eigenvalues --- 0.53623 0.54434 0.54755 0.56347 0.57064 Eigenvalues --- 0.60987 0.67491 1.28703 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 164 163 162 161 160 159 158 157 156 155 RFO step: Lambda=-5.00696726D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.17850229D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002146 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34424 0.00000 0.00000 0.00000 0.00000 3.34424 R2 3.19374 0.00000 0.00000 0.00000 0.00000 3.19374 R3 2.53761 0.00000 0.00000 0.00000 0.00000 2.53761 R4 2.57882 0.00000 0.00000 0.00000 0.00000 2.57882 R5 1.82276 -0.00000 0.00000 -0.00000 -0.00000 1.82276 R6 2.66387 -0.00000 0.00000 -0.00000 -0.00000 2.66387 R7 2.56532 0.00000 0.00000 0.00000 0.00000 2.56532 R8 2.48643 0.00000 0.00000 -0.00000 -0.00000 2.48643 R9 2.55376 -0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48837 0.00000 0.00000 0.00000 0.00000 2.48837 R11 2.54294 -0.00000 0.00000 0.00000 0.00000 2.54294 R12 2.71707 -0.00000 0.00000 -0.00000 -0.00000 2.71707 R13 2.52435 0.00000 0.00000 0.00000 0.00000 2.52435 R14 2.53347 -0.00000 0.00000 -0.00000 -0.00000 2.53347 R15 2.18966 0.00000 0.00000 0.00000 0.00000 2.18966 R16 2.03527 0.00000 0.00000 0.00000 0.00000 2.03527 R17 2.03345 0.00000 0.00000 -0.00000 -0.00000 2.03345 R18 2.91675 0.00000 0.00000 0.00000 0.00000 2.91675 R19 2.04768 -0.00000 0.00000 -0.00000 -0.00000 2.04768 R20 2.05702 -0.00000 0.00000 -0.00000 -0.00000 2.05702 R21 2.95420 0.00000 0.00000 0.00000 0.00000 2.95420 R22 2.77511 0.00000 0.00000 0.00000 0.00000 2.77511 R23 2.63483 -0.00000 0.00000 -0.00000 -0.00000 2.63483 R24 2.62753 0.00000 0.00000 -0.00000 -0.00000 2.62753 R25 2.61390 -0.00000 0.00000 0.00000 0.00000 2.61390 R26 2.03921 -0.00000 0.00000 -0.00000 -0.00000 2.03921 R27 2.63618 0.00000 0.00000 -0.00000 -0.00000 2.63618 R28 2.59433 0.00000 0.00000 0.00000 0.00000 2.59433 R29 2.04946 0.00000 0.00000 0.00000 0.00000 2.04946 R30 2.57046 -0.00000 0.00000 0.00000 0.00000 2.57046 R31 2.61316 0.00000 0.00000 0.00000 0.00000 2.61316 R32 2.04186 -0.00000 0.00000 -0.00000 -0.00000 2.04186 R33 2.63261 -0.00000 0.00000 -0.00000 -0.00000 2.63261 R34 2.03518 -0.00000 0.00000 -0.00000 -0.00000 2.03518 R35 2.77465 -0.00000 0.00000 -0.00000 -0.00000 2.77465 R36 2.64018 -0.00000 0.00000 -0.00000 -0.00000 2.64018 R37 2.64122 -0.00000 0.00000 -0.00000 -0.00000 2.64122 R38 2.61167 -0.00000 0.00000 -0.00000 -0.00000 2.61167 R39 2.04217 -0.00000 0.00000 0.00000 0.00000 2.04217 R40 2.64088 0.00000 0.00000 0.00000 0.00000 2.64088 R41 2.04100 0.00000 0.00000 -0.00000 -0.00000 2.04100 R42 2.64127 0.00000 0.00000 0.00000 0.00000 2.64127 R43 2.69881 -0.00000 0.00000 -0.00000 -0.00000 2.69881 R44 2.61109 -0.00000 0.00000 -0.00000 -0.00000 2.61109 R45 2.04124 0.00000 0.00000 0.00000 0.00000 2.04124 R46 2.04053 -0.00000 0.00000 -0.00000 -0.00000 2.04053 A1 1.55286 -0.00000 0.00000 0.00000 0.00000 1.55286 A2 1.89948 -0.00000 0.00000 0.00000 0.00000 1.89948 A3 1.78828 -0.00000 0.00000 0.00000 0.00000 1.78828 A4 1.78391 0.00000 0.00000 0.00000 0.00000 1.78391 A5 1.91521 0.00000 0.00000 0.00000 0.00000 1.91521 A6 2.10281 0.00000 0.00000 0.00000 0.00000 2.10281 A7 2.25650 -0.00000 0.00000 -0.00000 -0.00000 2.25650 A8 1.95894 0.00000 0.00000 -0.00000 -0.00000 1.95894 A9 2.01197 -0.00000 0.00000 -0.00000 -0.00000 2.01197 A10 2.15007 0.00000 0.00000 0.00000 0.00000 2.15007 A11 2.12112 0.00000 0.00000 -0.00000 -0.00000 2.12112 A12 1.92524 -0.00000 0.00000 -0.00000 -0.00000 1.92524 A13 2.21875 -0.00000 0.00000 -0.00000 -0.00000 2.21875 A14 2.13919 0.00000 0.00000 0.00000 0.00000 2.13919 A15 1.93450 -0.00000 0.00000 -0.00000 -0.00000 1.93450 A16 1.87756 0.00000 0.00000 0.00000 0.00000 1.87756 A17 1.91910 0.00000 0.00000 -0.00000 -0.00000 1.91910 A18 1.92570 0.00000 0.00000 0.00000 0.00000 1.92570 A19 1.88581 -0.00000 0.00000 -0.00000 -0.00000 1.88581 A20 1.92151 -0.00000 0.00000 0.00000 0.00000 1.92151 A21 1.83263 -0.00000 0.00000 -0.00000 -0.00000 1.83263 A22 1.94308 -0.00000 0.00000 -0.00000 -0.00000 1.94308 A23 1.95931 0.00000 0.00000 0.00000 0.00000 1.95931 A24 1.91532 0.00000 0.00000 -0.00000 -0.00000 1.91532 A25 1.97051 -0.00000 0.00000 -0.00000 -0.00000 1.97051 A26 1.84494 -0.00000 0.00000 0.00000 0.00000 1.84494 A27 2.09276 -0.00000 0.00000 -0.00000 -0.00000 2.09276 A28 2.11351 0.00000 0.00000 0.00000 0.00000 2.11351 A29 2.07288 0.00000 0.00000 0.00000 0.00000 2.07288 A30 2.07531 0.00000 0.00000 -0.00000 -0.00000 2.07531 A31 2.13493 0.00000 0.00000 0.00000 0.00000 2.13493 A32 2.07045 -0.00000 0.00000 -0.00000 -0.00000 2.07045 A33 2.06678 0.00000 0.00000 -0.00000 -0.00000 2.06678 A34 2.08972 -0.00000 0.00000 -0.00000 -0.00000 2.08972 A35 2.12474 0.00000 0.00000 0.00000 0.00000 2.12474 A36 2.05626 -0.00000 0.00000 -0.00000 -0.00000 2.05626 A37 2.07205 0.00000 0.00000 0.00000 0.00000 2.07205 A38 2.15264 0.00000 0.00000 -0.00000 -0.00000 2.15264 A39 2.11738 -0.00000 0.00000 0.00000 0.00000 2.11738 A40 2.05698 0.00000 0.00000 0.00000 0.00000 2.05698 A41 2.11133 -0.00000 0.00000 -0.00000 -0.00000 2.11133 A42 2.11337 0.00000 0.00000 -0.00000 -0.00000 2.11337 A43 2.22921 0.00000 0.00000 0.00000 0.00000 2.22921 A44 2.04357 -0.00000 0.00000 -0.00000 -0.00000 2.04357 A45 2.01020 -0.00000 0.00000 -0.00000 -0.00000 2.01020 A46 1.96628 -0.00000 0.00000 -0.00000 -0.00000 1.96628 A47 2.19193 0.00000 0.00000 0.00000 0.00000 2.19193 A48 2.12377 -0.00000 0.00000 -0.00000 -0.00000 2.12377 A49 1.94758 0.00000 0.00000 -0.00000 -0.00000 1.94758 A50 2.10236 -0.00000 0.00000 0.00000 0.00000 2.10236 A51 2.23321 -0.00000 0.00000 -0.00000 -0.00000 2.23321 A52 1.99908 0.00000 0.00000 0.00000 0.00000 1.99908 A53 2.09328 0.00000 0.00000 0.00000 0.00000 2.09328 A54 2.19076 -0.00000 0.00000 -0.00000 -0.00000 2.19076 A55 2.12246 -0.00000 0.00000 -0.00000 -0.00000 2.12246 A56 2.08037 0.00000 0.00000 0.00000 0.00000 2.08037 A57 2.08036 0.00000 0.00000 0.00000 0.00000 2.08036 A58 2.10554 0.00000 0.00000 -0.00000 -0.00000 2.10554 A59 2.10442 -0.00000 0.00000 -0.00000 -0.00000 2.10442 A60 2.07321 -0.00000 0.00000 0.00000 0.00000 2.07321 A61 2.08986 -0.00000 0.00000 -0.00000 -0.00000 2.08986 A62 2.10170 0.00000 0.00000 0.00000 0.00000 2.10170 A63 2.09162 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00822 D27 -3.08352 0.00000 0.00000 0.00000 0.00000 -3.08352 D28 -0.01022 -0.00000 0.00000 -0.00000 -0.00000 -0.01022 D29 -3.14069 -0.00000 0.00000 0.00000 0.00000 -3.14069 D30 1.21083 -0.00000 0.00000 -0.00000 -0.00000 1.21083 D31 -0.87924 -0.00000 0.00000 -0.00000 -0.00000 -0.87924 D32 -2.93236 0.00000 0.00000 -0.00000 -0.00000 -2.93236 D33 -2.99446 -0.00000 0.00000 -0.00000 -0.00000 -2.99446 D34 1.19865 0.00000 0.00000 -0.00000 -0.00000 1.19865 D35 -0.85447 0.00000 0.00000 -0.00000 -0.00000 -0.85447 D36 -0.89297 -0.00000 0.00000 -0.00000 -0.00000 -0.89297 D37 -2.98304 0.00000 0.00000 -0.00000 -0.00000 -2.98304 D38 1.24702 0.00000 0.00000 -0.00000 -0.00000 1.24702 D39 -0.07081 0.00000 0.00000 -0.00000 -0.00000 -0.07081 D40 -3.11477 0.00000 0.00000 -0.00000 -0.00000 -3.11477 D41 1.95042 -0.00000 0.00000 -0.00000 -0.00000 1.95042 D42 -1.09354 -0.00000 0.00000 -0.00000 -0.00000 -1.09354 D43 -2.20289 -0.00000 0.00000 -0.00000 -0.00000 -2.20289 D44 1.03634 -0.00000 0.00000 -0.00000 -0.00000 1.03634 D45 0.08882 0.00000 0.00000 0.00000 0.00000 0.08882 D46 -3.02962 0.00000 0.00000 0.00000 0.00000 -3.02962 D47 -1.97871 0.00000 0.00000 0.00000 0.00000 -1.97871 D48 1.18604 0.00000 0.00000 0.00000 0.00000 1.18604 D49 2.21044 0.00000 0.00000 0.00000 0.00000 2.21045 D50 -0.90800 0.00000 0.00000 0.00000 0.00000 -0.90800 D51 -3.07612 0.00000 0.00000 0.00000 0.00000 -3.07612 D52 -0.01163 0.00000 0.00000 -0.00000 -0.00000 -0.01163 D53 -0.02989 0.00000 0.00000 0.00000 0.00000 -0.02989 D54 3.03459 0.00000 0.00000 -0.00000 -0.00000 3.03459 D55 0.05172 -0.00000 0.00000 -0.00000 -0.00000 0.05172 D56 3.13505 -0.00000 0.00000 -0.00000 -0.00000 3.13505 D57 -2.99332 -0.00000 0.00000 -0.00000 -0.00000 -2.99332 D58 0.09000 -0.00000 0.00000 -0.00000 -0.00000 0.09000 D59 3.13999 -0.00000 0.00000 0.00000 0.00000 3.13999 D60 -0.06866 -0.00000 0.00000 0.00000 0.00000 -0.06866 D61 0.07263 0.00000 0.00000 0.00000 0.00000 0.07263 D62 -3.13603 0.00000 0.00000 0.00000 0.00000 -3.13603 D63 -3.10264 -0.00000 0.00000 -0.00000 -0.00000 -3.10264 D64 0.10828 -0.00000 0.00000 -0.00000 -0.00000 0.10828 D65 0.10687 -0.00000 0.00000 -0.00000 -0.00000 0.10687 D66 -2.96539 -0.00000 0.00000 -0.00000 -0.00000 -2.96539 D67 -0.04617 0.00000 0.00000 0.00000 0.00000 -0.04617 D68 3.02264 0.00000 0.00000 0.00000 0.00000 3.02264 D69 3.03001 0.00000 0.00000 -0.00000 -0.00000 3.03001 D70 -0.05150 0.00000 0.00000 0.00000 0.00000 -0.05150 D71 0.09394 0.00000 0.00000 0.00000 0.00000 0.09394 D72 -3.10423 0.00000 0.00000 -0.00000 -0.00000 -3.10423 D73 -3.07043 0.00000 0.00000 0.00000 0.00000 -3.07043 D74 0.01459 0.00000 0.00000 -0.00000 -0.00000 0.01459 D75 0.00762 -0.00000 0.00000 0.00000 0.00000 0.00763 D76 3.13738 -0.00000 0.00000 -0.00000 -0.00000 3.13737 D77 -3.12421 0.00000 0.00000 0.00000 0.00000 -3.12421 D78 0.00554 0.00000 0.00000 0.00000 0.00000 0.00554 D79 -3.06109 0.00000 0.00000 0.00003 0.00003 -3.06105 D80 0.08035 0.00000 0.00000 0.00003 0.00003 0.08039 D81 0.09294 0.00000 0.00000 0.00004 0.00004 0.09297 D82 -3.04881 0.00000 0.00000 0.00004 0.00004 -3.04877 D83 -3.13844 -0.00000 0.00000 0.00000 0.00000 -3.13844 D84 0.01037 0.00000 0.00000 0.00000 0.00000 0.01037 D85 0.00330 -0.00000 0.00000 0.00000 0.00000 0.00331 D86 -3.13107 0.00000 0.00000 0.00000 0.00000 -3.13107 D87 3.13867 -0.00000 0.00000 -0.00000 -0.00000 3.13867 D88 -0.00176 0.00000 0.00000 -0.00000 -0.00000 -0.00176 D89 -0.00307 -0.00000 0.00000 -0.00000 -0.00000 -0.00307 D90 3.13969 0.00000 0.00000 -0.00000 -0.00000 3.13969 D91 -0.00119 0.00000 0.00000 -0.00000 -0.00000 -0.00119 D92 -3.14033 0.00000 0.00000 0.00000 0.00000 -3.14033 D93 3.13331 0.00000 0.00000 -0.00000 -0.00000 3.13330 D94 -0.00583 -0.00000 0.00000 -0.00000 -0.00000 -0.00583 D95 -0.00119 -0.00000 0.00000 -0.00000 -0.00000 -0.00119 D96 3.14154 -0.00000 0.00000 -0.00000 -0.00000 3.14154 D97 3.13796 -0.00000 0.00000 -0.00000 -0.00000 3.13796 D98 -0.00250 -0.00000 0.00000 -0.00000 -0.00000 -0.00250 D99 0.00142 -0.00000 0.00000 0.00000 0.00000 0.00142 D100 -3.14100 -0.00000 0.00000 0.00000 0.00000 -3.14100 D101 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D102 -0.00054 -0.00000 0.00000 -0.00000 -0.00000 -0.00054 D103 0.00073 0.00000 0.00000 0.00000 0.00000 0.00073 D104 3.14114 -0.00000 0.00000 0.00000 0.00000 3.14114 D105 -3.14003 0.00000 0.00000 0.00000 0.00000 -3.14003 D106 0.00038 -0.00000 0.00000 0.00000 0.00000 0.00038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000131 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-3.563916D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230416 5.330083 7.763596 2 9 0 -0.203579 7.355439 1.467815 3 9 0 3.054939 10.102380 4.835542 4 8 0 2.795740 5.892481 5.092400 5 1 0 1.848580 5.713664 5.056487 6 7 0 4.825372 6.250007 1.486283 7 7 0 4.794781 8.246441 2.543003 8 7 0 4.713262 7.233238 3.433530 9 7 0 1.924307 7.702738 8.770838 10 7 0 -0.168175 9.200035 15.905342 11 6 0 4.864256 7.603934 1.395708 12 6 0 4.719666 6.055149 2.783237 13 6 0 4.478086 7.503264 4.826039 14 6 0 2.992692 7.285279 5.184377 15 6 0 2.086296 8.055942 4.170265 16 6 0 1.291248 7.347098 3.270549 17 6 0 0.557316 8.048040 2.330701 18 6 0 0.529606 9.442650 2.312421 19 6 0 1.357723 10.111259 3.179561 20 6 0 2.141004 9.441475 4.067298 21 6 0 2.641613 7.810410 6.510102 22 6 0 2.259316 7.094468 7.629692 23 6 0 1.765544 5.490817 9.380487 24 6 0 1.654979 6.829082 9.751420 25 6 0 1.266452 7.316553 11.080809 26 6 0 1.070478 6.442319 12.152848 27 6 0 0.701255 6.922707 13.394992 28 6 0 0.523252 8.296111 13.582259 29 6 0 0.719695 9.179045 12.516706 30 6 0 1.088489 8.688656 11.278691 31 6 0 0.141665 8.795877 14.864534 32 1 0 4.952241 8.129950 0.460009 33 1 0 4.647778 5.110991 3.294407 34 1 0 1.281009 6.268627 3.235135 35 1 0 -0.185314 9.941272 1.667082 36 1 0 2.660968 8.883475 6.635187 37 1 0 1.585620 4.618594 9.986064 38 1 0 1.211443 5.378269 12.027269 39 1 0 0.551839 6.243779 14.221573 40 1 0 0.581597 10.239929 12.665832 41 1 0 1.242820 9.360573 10.447619 42 1 0 4.763427 8.531815 5.012635 43 1 0 5.075298 6.832089 5.440655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.047217 0.000000 3 F 5.659342 5.431870 0.000000 4 O 2.787683 4.926842 4.225684 0.000000 5 H 2.760684 4.448072 4.556857 0.964561 0.000000 6 N 6.854541 5.149046 5.403031 4.153470 4.679243 7 N 6.506589 5.189751 3.424513 4.004586 4.627382 8 N 5.341909 5.296631 3.598284 2.868164 3.626224 9 N 2.595714 7.614634 4.745858 4.191341 4.214090 10 N 9.328333 14.554929 11.564738 11.689501 11.572370 11 C 7.256550 5.074437 4.620424 4.568737 5.105755 12 C 5.614808 5.259224 4.833565 3.010014 3.677964 13 C 4.289986 5.763463 2.963248 2.344325 3.189057 14 C 3.325090 4.902439 2.839298 1.409658 1.948159 15 C 4.512550 3.610743 2.359825 2.456462 2.515585 16 C 5.013767 2.341886 3.626484 2.774625 2.483606 17 C 6.301024 1.342844 4.090558 4.157397 3.813998 18 C 7.037136 2.367988 3.630247 5.046518 4.814035 19 C 6.680915 3.600317 2.371265 4.850251 4.806521 20 C 5.529390 4.075037 1.364650 3.751648 3.867891 21 C 2.809333 5.807475 2.868469 2.389997 2.671749 22 C 1.769695 6.640985 4.181845 2.858387 2.949019 23 C 1.690052 8.364486 6.601937 4.428355 4.330535 24 C 2.555302 8.505844 6.069614 4.887231 4.829496 25 C 3.984870 9.724821 7.068442 6.342535 6.261037 26 C 4.674190 10.799395 8.418853 7.288949 7.175982 27 C 6.048752 11.969274 9.429439 8.624457 8.503458 28 C 6.750450 12.172629 9.283162 9.111496 9.006349 29 C 6.299908 11.236368 8.081225 8.380441 8.302898 30 C 4.993987 9.984999 6.883292 7.000251 6.938598 31 C 8.173000 13.478357 10.524960 10.534155 10.421678 32 H 8.281907 5.310181 5.160962 5.578155 6.049692 33 H 5.085793 5.648864 5.461337 2.696952 3.362091 34 H 4.721144 2.551192 4.517277 2.425969 1.986818 35 H 8.016627 2.593563 4.534792 6.083765 5.787700 36 H 3.753036 6.102643 2.208996 3.368145 3.633177 37 H 2.421021 9.124260 7.665421 5.199532 5.056586 38 H 4.384009 10.835753 8.799809 7.132098 7.007869 39 H 6.734830 12.824383 10.452363 9.407461 9.271535 40 H 7.131417 11.590183 8.212781 9.008862 8.943962 41 H 4.942082 9.313941 5.943859 6.566399 6.536911 42 H 4.922907 6.214560 2.327437 3.293059 4.054656 43 H 3.968051 6.627511 3.891377 2.490086 3.436593 6 7 8 9 10 6 N 0.000000 7 N 2.259058 0.000000 8 N 2.184281 1.351394 0.000000 9 N 7.974419 6.879038 6.040328 0.000000 10 N 15.541797 14.286090 13.536721 7.584295 0.000000 11 C 1.357510 1.316787 2.076760 7.940126 15.440284 12 C 1.315764 2.205701 1.345666 6.810283 14.351688 13 C 3.584025 2.421747 1.437812 4.703511 12.133331 14 C 4.255163 3.338894 2.455308 3.765424 11.340037 15 C 4.238832 3.165464 2.849662 4.616954 12.004317 16 C 4.108193 3.689564 3.427784 5.548010 12.853065 17 C 4.707682 4.247416 4.376302 6.592667 13.642738 18 C 5.415633 4.435742 4.862239 6.832543 13.612981 19 C 5.459034 3.961833 4.427996 6.114276 12.849288 20 C 4.904379 3.285439 3.448838 5.019308 12.063577 21 C 5.695825 4.534769 3.753685 2.374247 9.904368 22 C 6.711128 5.799140 4.863012 1.335828 8.877641 23 C 8.500434 7.970002 6.862315 2.299885 7.750568 24 C 8.871258 7.989276 7.030801 1.340654 6.842227 25 C 10.288749 9.284822 8.388582 2.432668 5.374177 26 C 11.309811 10.463002 9.482717 3.708864 4.818763 27 C 12.620547 11.673683 10.743525 4.846349 3.499141 28 C 13.000286 11.836959 11.030983 5.046268 2.586864 29 C 12.128730 10.814381 10.111322 4.202630 3.503085 30 C 10.761161 9.499705 8.763776 2.821339 4.821474 31 C 14.401256 13.182317 12.410044 6.442507 1.158718 32 H 2.145581 2.092183 3.114969 8.855551 16.307117 33 H 2.144345 3.227579 2.127810 6.642721 14.104941 34 H 3.952384 4.091135 3.570741 5.754522 13.085390 35 H 6.226163 5.333014 5.869399 7.741117 14.257552 36 H 6.175032 4.658856 4.145576 2.549081 9.697424 37 H 9.241417 8.880267 7.717137 3.332180 7.687863 38 H 11.177335 10.536509 9.463403 4.063948 5.616822 39 H 13.433196 12.585794 11.605100 5.807129 3.477492 40 H 12.606007 11.144351 10.552073 4.838510 3.483958 41 H 10.139815 8.737315 8.109684 2.454473 5.639452 42 H 4.200672 2.486263 2.045090 4.782474 11.975737 43 H 4.004790 3.236583 2.078591 4.666572 11.941978 11 12 13 14 15 11 C 0.000000 12 C 2.084437 0.000000 13 C 3.453467 2.515639 0.000000 14 C 4.237725 3.203301 1.543477 0.000000 15 C 3.952156 3.586315 2.540896 1.563297 0.000000 16 C 4.043190 3.696032 3.549630 2.561537 1.394291 17 C 4.429580 4.636978 4.679309 3.828358 2.392036 18 C 4.796919 5.408645 5.066556 4.355362 2.792459 19 C 4.665253 5.283159 4.387390 3.831263 2.395129 20 C 4.234389 4.445842 3.129584 2.573405 1.390430 21 C 5.580305 4.613976 2.510585 1.468524 2.417333 22 C 6.775532 5.533682 3.598684 2.560042 3.594719 23 C 8.821790 7.250450 5.670170 4.725814 5.816284 24 C 8.984307 7.651592 5.716977 4.780739 5.730664 25 C 10.335761 9.075546 7.033605 6.144004 6.998175 26 C 11.465520 10.062608 8.149817 7.277710 8.207149 27 C 12.719176 11.380230 9.382347 8.532076 9.396709 28 C 12.955132 11.800453 9.640576 8.811602 9.543921 29 C 11.972258 10.977200 8.722391 7.906700 8.531825 30 C 10.635149 9.606954 7.384527 6.537287 7.205947 31 C 14.322460 13.207097 11.011211 10.203709 10.894791 32 H 1.077018 3.123504 4.436190 5.183914 4.688829 33 H 3.141129 1.076057 2.845640 3.322474 4.000132 34 H 4.243371 3.474787 3.778440 2.786214 2.171969 35 H 5.570903 6.356618 6.137605 5.433727 3.870479 36 H 5.826135 5.203383 2.912030 2.183831 2.662875 37 H 9.667261 7.985403 6.581303 5.669855 6.774183 38 H 11.459787 9.910496 8.188057 7.323572 8.346725 39 H 13.599624 12.175463 10.260496 9.418779 10.327986 40 H 12.341204 11.502247 9.172475 8.397350 8.899920 41 H 9.906446 9.041960 6.746755 5.922044 6.466737 42 H 3.735411 3.332568 1.083584 2.172291 2.846590 43 H 4.123334 2.791412 1.088527 2.146697 3.470712 16 17 18 19 20 16 C 0.000000 17 C 1.383217 0.000000 18 C 2.426819 1.395005 0.000000 19 C 2.766457 2.370251 1.372861 0.000000 20 C 2.396520 2.732307 2.382478 1.360228 0.000000 21 C 3.540176 4.676340 4.974466 4.246738 2.979643 22 C 4.472483 5.646717 6.064589 5.451383 4.267680 23 C 6.403286 7.595965 8.191586 7.743791 6.631639 24 C 6.511707 7.599854 7.964666 7.351897 6.274556 25 C 7.810358 8.809218 9.052505 8.381434 7.380343 26 C 8.930990 9.965753 10.301870 9.698635 8.690056 27 C 10.150494 11.122302 11.366748 10.721606 9.768466 28 C 10.383728 11.254344 11.328012 10.592792 9.719232 29 C 9.443205 10.249889 10.209459 9.405232 8.572134 30 C 8.122268 8.986605 9.015257 8.227527 7.326576 31 C 11.740570 12.563000 12.574750 11.821490 10.999748 32 H 4.681332 4.777193 4.971350 4.923628 4.757698 33 H 4.033242 5.127073 6.056973 5.986680 5.063040 34 H 1.079101 2.123215 3.389754 3.843800 3.391025 35 H 3.388375 2.139210 1.084526 2.167361 3.379733 36 H 3.944284 4.863322 4.851978 3.891947 2.678764 37 H 7.254621 8.451218 9.125321 8.749274 7.655091 38 H 8.975678 10.078640 10.552837 10.035165 8.985258 39 H 11.031272 12.026979 12.331309 11.727442 10.763829 40 H 9.856135 10.565031 10.384193 9.518837 8.775195 41 H 7.454311 8.250880 8.166815 7.307627 6.443739 42 H 4.061335 5.011804 5.103530 4.177754 2.932276 43 H 4.392451 5.618052 6.104441 5.448474 4.159938 21 22 23 24 25 21 C 0.000000 22 C 1.382826 0.000000 23 C 3.793036 2.425034 0.000000 24 C 3.527406 2.222022 1.393115 0.000000 25 C 4.798575 3.597958 2.544307 1.468283 0.000000 26 C 6.015041 4.722030 3.012384 2.501616 1.397126 27 C 7.207962 5.974590 4.393093 3.767488 2.414540 28 C 7.398565 6.315926 5.202678 4.255386 2.787317 29 C 6.453389 5.531618 4.953049 3.747518 2.414461 30 C 5.091459 4.150598 3.779916 2.472142 1.397675 31 C 8.775957 7.728012 6.605692 5.683514 4.215462 32 H 6.484191 7.728417 9.833361 9.944572 11.271559 33 H 4.653199 5.332319 6.744769 7.321318 8.770742 34 H 3.867008 4.577252 6.213301 6.551025 7.915362 35 H 5.998911 7.045086 9.116415 8.856011 9.880032 36 H 1.080505 2.085884 4.455175 3.865676 4.915635 37 H 4.835817 3.483720 1.076972 2.223988 2.929047 38 H 6.196759 4.835500 2.706501 2.735155 2.157721 39 H 8.141761 6.862364 5.047390 4.641311 3.394984 40 H 6.931034 6.170200 5.894852 4.613006 3.395210 41 H 4.456868 3.756223 4.048089 2.657633 2.139977 42 H 2.695353 3.896861 6.108445 5.917586 7.108335 43 H 2.832605 3.576378 5.317495 5.502843 6.823001 26 27 28 29 30 26 C 0.000000 27 C 1.382035 0.000000 28 C 2.404001 1.397495 0.000000 29 C 2.783004 2.421319 1.397700 0.000000 30 C 2.410499 2.783389 2.404165 1.381727 0.000000 31 C 3.708796 2.445702 1.428146 2.448107 3.710288 32 H 12.435380 13.669020 13.850524 12.821037 11.501505 33 H 9.645801 10.994506 11.532416 10.818027 9.445476 34 H 8.921889 10.197383 10.571087 9.743366 8.401929 35 H 11.125241 12.142554 12.049069 10.913954 9.776230 36 H 6.239670 7.306165 7.292231 6.200659 4.906402 37 H 2.878592 4.208541 5.252178 5.286935 4.299236 38 H 1.080668 2.125146 3.377189 3.863582 3.396197 39 H 2.141969 1.080049 2.149792 3.398608 3.863415 40 H 3.863159 3.398522 2.149807 1.080178 2.141855 41 H 3.384334 3.863093 3.387746 2.141900 1.079801 42 H 8.305811 9.452744 9.564157 8.548787 7.265895 43 H 7.825857 9.078102 9.441938 8.634233 7.309183 31 32 33 34 35 31 C 0.000000 32 H 15.201166 0.000000 33 H 12.951883 4.152184 0.000000 34 H 11.955251 4.964252 3.560726 0.000000 35 H 13.251097 5.579641 7.024144 4.254083 0.000000 36 H 8.606782 6.629522 5.416629 4.505782 5.822570 37 H 6.582869 10.696237 7.375469 6.956324 10.033573 38 H 4.568866 12.464623 9.388435 8.837375 11.406376 39 H 2.663615 14.570581 11.724457 11.010638 13.108399 40 H 2.667043 13.135321 11.430811 10.256630 11.029499 41 H 4.586999 10.725045 8.990057 7.847389 8.914854 42 H 10.885325 4.574227 3.829846 4.517606 6.137535 43 H 10.816963 5.148439 2.784121 4.424753 7.181986 36 37 38 39 40 36 H 0.000000 37 H 5.529373 0.000000 38 H 6.592582 2.209894 0.000000 39 H 8.304799 4.652898 2.449318 0.000000 40 H 6.521689 6.307822 4.943704 4.288407 0.000000 41 H 4.095535 4.776704 4.284276 4.943136 2.476075 42 H 2.678932 7.081437 8.471513 10.381576 8.886887 43 H 3.385866 6.143139 7.773445 9.895065 9.165691 41 42 43 41 H 0.000000 42 H 6.528443 0.000000 43 H 6.793439 1.780319 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3366378 0.0584630 0.0557306 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.4821874640 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.4469414846 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-47478.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= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 765. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 3180 1049. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 765. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3297 222. Error on total polarization charges = 0.00602 SCF Done: E(RPW6B95D3) = -1756.79213802 A.U. after 5 cycles NFock= 5 Conv=0.34D-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 -0.000000587 -0.000000070 -0.000000170 2 9 -0.000000989 0.000001116 0.000000374 3 9 0.000000478 -0.000000149 0.000000037 4 8 -0.000000858 -0.000000092 -0.000000187 5 1 -0.000000908 0.000000218 -0.000000051 6 7 -0.000001405 -0.000000482 -0.000000569 7 7 -0.000000534 -0.000000555 -0.000000398 8 7 -0.000000733 -0.000000564 -0.000000478 9 7 0.000000360 -0.000000036 0.000000008 10 7 0.000002025 0.000000130 0.000000497 11 6 -0.000000867 -0.000000466 -0.000000438 12 6 -0.000001114 -0.000000527 -0.000000510 13 6 -0.000000407 -0.000000599 -0.000000385 14 6 -0.000000386 -0.000000101 -0.000000183 15 6 -0.000000284 0.000000160 0.000000102 16 6 -0.000000671 0.000000534 0.000000125 17 6 -0.000000631 0.000000835 0.000000295 18 6 -0.000000190 0.000000828 0.000000413 19 6 0.000000160 0.000000537 0.000000282 20 6 0.000000099 0.000000180 0.000000117 21 6 -0.000000006 -0.000000143 -0.000000090 22 6 -0.000000043 -0.000000077 -0.000000014 23 6 -0.000000227 -0.000000044 -0.000000114 24 6 0.000000235 -0.000000045 0.000000049 25 6 0.000000608 0.000000003 0.000000130 26 6 0.000000523 -0.000000015 0.000000088 27 6 0.000000863 0.000000042 0.000000212 28 6 0.000001344 0.000000068 0.000000330 29 6 0.000001450 0.000000085 0.000000375 30 6 0.000001090 0.000000037 0.000000249 31 6 0.000001727 0.000000095 0.000000416 32 1 -0.000000917 -0.000000450 -0.000000437 33 1 -0.000001391 -0.000000543 -0.000000587 34 1 -0.000001043 0.000000526 0.000000061 35 1 -0.000000136 0.000001096 0.000000557 36 1 0.000000357 -0.000000132 0.000000008 37 1 -0.000000421 -0.000000029 -0.000000109 38 1 0.000000152 -0.000000049 0.000000011 39 1 0.000000800 0.000000014 0.000000177 40 1 0.000001814 0.000000110 0.000000445 41 1 0.000001164 0.000000059 0.000000271 42 1 -0.000000018 -0.000000679 -0.000000374 43 1 -0.000000481 -0.000000825 -0.000000538 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002025 RMS 0.000000593 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 165 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 165 DE= -1.86D-11 DEPred=-3.56D-12 R= 5.23D+00 Trust test= 5.23D+00 RLast= 7.16D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 0 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 0 0 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00118 0.00374 0.00562 0.00670 0.01092 Eigenvalues --- 0.01192 0.01448 0.01524 0.01620 0.01842 Eigenvalues --- 0.01854 0.01887 0.01987 0.02093 0.02122 Eigenvalues --- 0.02124 0.02156 0.02182 0.02189 0.02216 Eigenvalues --- 0.02229 0.02235 0.02254 0.02260 0.02309 Eigenvalues --- 0.02316 0.02379 0.02430 0.02508 0.02523 Eigenvalues --- 0.02589 0.03442 0.04340 0.05220 0.05444 Eigenvalues --- 0.05612 0.06220 0.06337 0.07063 0.07480 Eigenvalues --- 0.08066 0.08121 0.09301 0.12795 0.13340 Eigenvalues --- 0.15384 0.15740 0.15838 0.15917 0.15987 Eigenvalues --- 0.16002 0.16007 0.16011 0.16043 0.16127 Eigenvalues --- 0.16250 0.16658 0.19948 0.21680 0.22053 Eigenvalues --- 0.22840 0.23067 0.23343 0.23425 0.23656 Eigenvalues --- 0.23944 0.24360 0.24790 0.24909 0.24939 Eigenvalues --- 0.25208 0.25849 0.25875 0.26305 0.26692 Eigenvalues --- 0.27597 0.31336 0.33003 0.34352 0.34673 Eigenvalues --- 0.34937 0.35396 0.35500 0.35800 0.35862 Eigenvalues --- 0.35884 0.35951 0.35999 0.36098 0.36286 Eigenvalues --- 0.36454 0.36566 0.37041 0.38380 0.39857 Eigenvalues --- 0.40607 0.41202 0.41747 0.42306 0.43012 Eigenvalues --- 0.43751 0.44637 0.45067 0.46122 0.46270 Eigenvalues --- 0.46810 0.47257 0.47452 0.47828 0.49460 Eigenvalues --- 0.49959 0.51695 0.52344 0.52817 0.53536 Eigenvalues --- 0.53623 0.54434 0.54755 0.56347 0.57064 Eigenvalues --- 0.60987 0.67491 1.28703 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 165 164 163 162 161 160 159 158 157 156 RFO step: Lambda=-3.63822948D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.17850229D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001573 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34424 -0.00000 0.00000 -0.00000 -0.00000 3.34424 R2 3.19374 -0.00000 0.00000 -0.00000 -0.00000 3.19374 R3 2.53761 0.00000 0.00000 0.00000 0.00000 2.53761 R4 2.57882 0.00000 0.00000 0.00000 0.00000 2.57882 R5 1.82276 0.00000 0.00000 0.00000 0.00000 1.82276 R6 2.66387 0.00000 0.00000 0.00000 0.00000 2.66387 R7 2.56532 0.00000 0.00000 0.00000 0.00000 2.56532 R8 2.48643 0.00000 0.00000 0.00000 0.00000 2.48643 R9 2.55376 -0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48837 -0.00000 0.00000 -0.00000 -0.00000 2.48837 R11 2.54294 -0.00000 0.00000 -0.00000 -0.00000 2.54294 R12 2.71707 0.00000 0.00000 0.00000 0.00000 2.71707 R13 2.52435 -0.00000 0.00000 -0.00000 -0.00000 2.52435 R14 2.53347 0.00000 0.00000 0.00000 0.00000 2.53347 R15 2.18966 -0.00000 0.00000 -0.00000 -0.00000 2.18966 R16 2.03527 0.00000 0.00000 0.00000 0.00000 2.03527 R17 2.03345 -0.00000 0.00000 0.00000 0.00000 2.03345 R18 2.91675 -0.00000 0.00000 -0.00000 -0.00000 2.91675 R19 2.04768 0.00000 0.00000 0.00000 0.00000 2.04768 R20 2.05702 0.00000 0.00000 0.00000 0.00000 2.05702 R21 2.95420 -0.00000 0.00000 -0.00000 -0.00000 2.95420 R22 2.77511 -0.00000 0.00000 -0.00000 -0.00000 2.77511 R23 2.63483 -0.00000 0.00000 0.00000 0.00000 2.63483 R24 2.62753 -0.00000 0.00000 0.00000 0.00000 2.62753 R25 2.61390 0.00000 0.00000 -0.00000 -0.00000 2.61390 R26 2.03921 0.00000 0.00000 0.00000 0.00000 2.03921 R27 2.63618 -0.00000 0.00000 0.00000 0.00000 2.63618 R28 2.59433 0.00000 0.00000 0.00000 0.00000 2.59433 R29 2.04946 -0.00000 0.00000 0.00000 0.00000 2.04946 R30 2.57046 0.00000 0.00000 0.00000 0.00000 2.57046 R31 2.61316 -0.00000 0.00000 -0.00000 -0.00000 2.61316 R32 2.04186 0.00000 0.00000 0.00000 0.00000 2.04186 R33 2.63261 0.00000 0.00000 0.00000 0.00000 2.63261 R34 2.03518 -0.00000 0.00000 -0.00000 -0.00000 2.03518 R35 2.77465 0.00000 0.00000 0.00000 0.00000 2.77465 R36 2.64018 -0.00000 0.00000 0.00000 0.00000 2.64018 R37 2.64122 0.00000 0.00000 0.00000 0.00000 2.64122 R38 2.61167 0.00000 0.00000 0.00000 0.00000 2.61167 R39 2.04217 0.00000 0.00000 -0.00000 -0.00000 2.04217 R40 2.64088 -0.00000 0.00000 -0.00000 -0.00000 2.64088 R41 2.04100 -0.00000 0.00000 0.00000 0.00000 2.04100 R42 2.64127 -0.00000 0.00000 -0.00000 -0.00000 2.64127 R43 2.69881 -0.00000 0.00000 -0.00000 -0.00000 2.69881 R44 2.61109 0.00000 0.00000 0.00000 0.00000 2.61109 R45 2.04124 -0.00000 0.00000 -0.00000 -0.00000 2.04124 R46 2.04053 0.00000 0.00000 -0.00000 -0.00000 2.04053 A1 1.55286 -0.00000 0.00000 -0.00000 -0.00000 1.55286 A2 1.89948 0.00000 0.00000 0.00000 0.00000 1.89948 A3 1.78828 -0.00000 0.00000 -0.00000 -0.00000 1.78828 A4 1.78391 0.00000 0.00000 0.00000 0.00000 1.78391 A5 1.91521 -0.00000 0.00000 0.00000 0.00000 1.91521 A6 2.10281 -0.00000 0.00000 -0.00000 -0.00000 2.10281 A7 2.25650 0.00000 0.00000 0.00000 0.00000 2.25650 A8 1.95894 -0.00000 0.00000 0.00000 0.00000 1.95894 A9 2.01197 -0.00000 0.00000 0.00000 0.00000 2.01197 A10 2.15007 -0.00000 0.00000 -0.00000 -0.00000 2.15007 A11 2.12112 0.00000 0.00000 0.00000 0.00000 2.12112 A12 1.92524 0.00000 0.00000 0.00000 0.00000 1.92524 A13 2.21875 -0.00000 0.00000 0.00000 0.00000 2.21875 A14 2.13919 -0.00000 0.00000 -0.00000 -0.00000 2.13919 A15 1.93450 0.00000 0.00000 0.00000 0.00000 1.93450 A16 1.87756 -0.00000 0.00000 -0.00000 -0.00000 1.87756 A17 1.91910 -0.00000 0.00000 0.00000 0.00000 1.91910 A18 1.92570 -0.00000 0.00000 -0.00000 -0.00000 1.92570 A19 1.88581 -0.00000 0.00000 0.00000 0.00000 1.88581 A20 1.92151 0.00000 0.00000 -0.00000 -0.00000 1.92151 A21 1.83263 0.00000 0.00000 0.00000 0.00000 1.83263 A22 1.94308 0.00000 0.00000 0.00000 0.00000 1.94308 A23 1.95931 -0.00000 0.00000 -0.00000 -0.00000 1.95931 A24 1.91532 -0.00000 0.00000 0.00000 0.00000 1.91532 A25 1.97051 0.00000 0.00000 0.00000 0.00000 1.97051 A26 1.84494 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 2.01020 A46 1.96628 0.00000 0.00000 0.00000 0.00000 1.96628 A47 2.19193 -0.00000 0.00000 -0.00000 -0.00000 2.19193 A48 2.12377 0.00000 0.00000 0.00000 0.00000 2.12377 A49 1.94758 0.00000 0.00000 0.00000 0.00000 1.94758 A50 2.10236 -0.00000 0.00000 -0.00000 -0.00000 2.10236 A51 2.23321 0.00000 0.00000 0.00000 0.00000 2.23321 A52 1.99908 -0.00000 0.00000 -0.00000 -0.00000 1.99908 A53 2.09328 -0.00000 0.00000 -0.00000 -0.00000 2.09328 A54 2.19076 0.00000 0.00000 0.00000 0.00000 2.19076 A55 2.12246 0.00000 0.00000 0.00000 0.00000 2.12246 A56 2.08037 0.00000 0.00000 -0.00000 -0.00000 2.08037 A57 2.08036 -0.00000 0.00000 -0.00000 -0.00000 2.08036 A58 2.10554 -0.00000 0.00000 0.00000 0.00000 2.10554 A59 2.10442 0.00000 0.00000 0.00000 0.00000 2.10442 A60 2.07321 -0.00000 0.00000 -0.00000 -0.00000 2.07321 A61 2.08986 0.00000 0.00000 0.00000 0.00000 2.08986 A62 2.10170 -0.00000 0.00000 -0.00000 -0.00000 2.10170 A63 2.09162 -0.00000 0.00000 0.00000 0.00000 2.09162 A64 2.09527 0.00000 0.00000 -0.00000 -0.00000 2.09527 A65 2.09238 -0.00000 0.00000 0.00000 0.00000 2.09238 A66 2.09554 0.00000 0.00000 0.00000 0.00000 2.09554 A67 2.09022 -0.00000 0.00000 0.00000 0.00000 2.09022 A68 2.09117 0.00000 0.00000 0.00000 0.00000 2.09117 A69 2.10179 -0.00000 0.00000 -0.00000 -0.00000 2.10179 A70 2.10512 0.00000 0.00000 0.00000 0.00000 2.10512 A71 2.07568 0.00000 0.00000 -0.00000 -0.00000 2.07568 A72 2.10239 -0.00000 0.00000 -0.00000 -0.00000 2.10239 A73 3.14039 0.00000 0.00000 0.00000 0.00000 3.14039 A74 3.14133 -0.00000 0.00000 0.00000 0.00000 3.14133 D1 -0.00331 0.00000 0.00000 0.00000 0.00000 -0.00331 D2 3.08612 0.00000 0.00000 0.00000 0.00000 3.08612 D3 -0.00231 -0.00000 0.00000 0.00000 0.00000 -0.00231 D4 3.13036 -0.00000 0.00000 0.00000 0.00000 3.13036 D5 -2.86311 -0.00000 0.00000 -0.00000 -0.00000 -2.86312 D6 -0.79163 -0.00000 0.00000 -0.00000 -0.00000 -0.79163 D7 1.27286 -0.00000 0.00000 -0.00000 -0.00000 1.27285 D8 0.00409 -0.00000 0.00000 -0.00000 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D27 -3.08352 -0.00000 0.00000 -0.00000 -0.00000 -3.08352 D28 -0.01022 0.00000 0.00000 0.00000 0.00000 -0.01022 D29 -3.14069 0.00000 0.00000 -0.00000 -0.00000 -3.14069 D30 1.21083 0.00000 0.00000 0.00000 0.00000 1.21083 D31 -0.87924 -0.00000 0.00000 0.00000 0.00000 -0.87924 D32 -2.93236 -0.00000 0.00000 0.00000 0.00000 -2.93236 D33 -2.99446 0.00000 0.00000 0.00000 0.00000 -2.99446 D34 1.19865 -0.00000 0.00000 0.00000 0.00000 1.19865 D35 -0.85447 -0.00000 0.00000 0.00000 0.00000 -0.85447 D36 -0.89297 0.00000 0.00000 0.00000 0.00000 -0.89297 D37 -2.98304 -0.00000 0.00000 0.00000 0.00000 -2.98304 D38 1.24702 -0.00000 0.00000 0.00000 0.00000 1.24702 D39 -0.07081 -0.00000 0.00000 0.00000 0.00000 -0.07081 D40 -3.11477 -0.00000 0.00000 0.00000 0.00000 -3.11477 D41 1.95042 0.00000 0.00000 0.00000 0.00000 1.95042 D42 -1.09354 0.00000 0.00000 0.00000 0.00000 -1.09354 D43 -2.20289 0.00000 0.00000 0.00000 0.00000 -2.20289 D44 1.03634 0.00000 0.00000 0.00000 0.00000 1.03634 D45 0.08882 -0.00000 0.00000 -0.00000 -0.00000 0.08882 D46 -3.02962 -0.00000 0.00000 -0.00000 -0.00000 -3.02962 D47 -1.97871 -0.00000 0.00000 -0.00000 -0.00000 -1.97871 D48 1.18604 -0.00000 0.00000 -0.00000 -0.00000 1.18604 D49 2.21045 -0.00000 0.00000 -0.00000 -0.00000 2.21045 D50 -0.90800 -0.00000 0.00000 -0.00000 -0.00000 -0.90800 D51 -3.07612 -0.00000 0.00000 -0.00000 -0.00000 -3.07612 D52 -0.01163 0.00000 0.00000 0.00000 0.00000 -0.01163 D53 -0.02989 -0.00000 0.00000 -0.00000 -0.00000 -0.02989 D54 3.03459 -0.00000 0.00000 0.00000 0.00000 3.03459 D55 0.05172 0.00000 0.00000 0.00000 0.00000 0.05172 D56 3.13505 0.00000 0.00000 0.00000 0.00000 3.13505 D57 -2.99332 0.00000 0.00000 0.00000 0.00000 -2.99332 D58 0.09000 0.00000 0.00000 0.00000 0.00000 0.09000 D59 3.13999 0.00000 0.00000 -0.00000 -0.00000 3.13999 D60 -0.06866 0.00000 0.00000 -0.00000 -0.00000 -0.06866 D61 0.07263 -0.00000 0.00000 -0.00000 -0.00000 0.07263 D62 -3.13603 -0.00000 0.00000 -0.00000 -0.00000 -3.13603 D63 -3.10264 0.00000 0.00000 0.00000 0.00000 -3.10264 D64 0.10828 0.00000 0.00000 0.00000 0.00000 0.10828 D65 0.10687 0.00000 0.00000 0.00000 0.00000 0.10687 D66 -2.96539 0.00000 0.00000 0.00000 0.00000 -2.96539 D67 -0.04617 -0.00000 0.00000 -0.00000 -0.00000 -0.04617 D68 3.02264 -0.00000 0.00000 -0.00000 -0.00000 3.02264 D69 3.03001 -0.00000 0.00000 0.00000 0.00000 3.03001 D70 -0.05150 0.00000 0.00000 -0.00000 -0.00000 -0.05150 D71 0.09394 -0.00000 0.00000 -0.00000 -0.00000 0.09394 D72 -3.10423 -0.00000 0.00000 0.00000 0.00000 -3.10423 D73 -3.07043 -0.00000 0.00000 -0.00000 -0.00000 -3.07043 D74 0.01459 -0.00000 0.00000 0.00000 0.00000 0.01459 D75 0.00763 0.00000 0.00000 -0.00000 -0.00000 0.00762 D76 3.13737 -0.00000 0.00000 0.00000 0.00000 3.13738 D77 -3.12421 -0.00000 0.00000 -0.00000 -0.00000 -3.12421 D78 0.00554 -0.00000 0.00000 -0.00000 -0.00000 0.00554 D79 -3.06105 -0.00000 0.00000 -0.00003 -0.00003 -3.06108 D80 0.08039 -0.00000 0.00000 -0.00003 -0.00003 0.08036 D81 0.09297 -0.00000 0.00000 -0.00003 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-3.14100 0.00000 0.00000 -0.00000 -0.00000 -3.14100 D101 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D102 -0.00054 0.00000 0.00000 0.00000 0.00000 -0.00054 D103 0.00073 -0.00000 0.00000 -0.00000 -0.00000 0.00073 D104 3.14114 0.00000 0.00000 -0.00000 -0.00000 3.14114 D105 -3.14003 -0.00000 0.00000 -0.00000 -0.00000 -3.14003 D106 0.00038 0.00000 0.00000 -0.00000 -0.00000 0.00038 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=-2.004319D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230425 5.330084 7.763597 2 9 0 -0.203582 7.355427 1.467819 3 9 0 3.054932 10.102380 4.835539 4 8 0 2.795747 5.892481 5.092402 5 1 0 1.848587 5.713660 5.056491 6 7 0 4.825376 6.250013 1.486282 7 7 0 4.794778 8.246447 2.543002 8 7 0 4.713263 7.233244 3.433529 9 7 0 1.924307 7.702738 8.770838 10 7 0 -0.168176 9.200036 15.905341 11 6 0 4.864256 7.603940 1.395707 12 6 0 4.719671 6.055155 2.783236 13 6 0 4.478087 7.503270 4.826038 14 6 0 2.992693 7.285280 5.184378 15 6 0 2.086294 8.055939 4.170265 16 6 0 1.291247 7.347091 3.270552 17 6 0 0.557312 8.048030 2.330704 18 6 0 0.529597 9.442640 2.312422 19 6 0 1.357714 10.111253 3.179560 20 6 0 2.140998 9.441472 4.067297 21 6 0 2.641613 7.810411 6.510102 22 6 0 2.259319 7.094469 7.629693 23 6 0 1.765551 5.490817 9.380488 24 6 0 1.654981 6.829082 9.751420 25 6 0 1.266452 7.316553 11.080808 26 6 0 1.070451 6.442316 12.152841 27 6 0 0.701227 6.922705 13.394984 28 6 0 0.523251 8.296112 13.582258 29 6 0 0.719722 9.179048 12.516712 30 6 0 1.088516 8.688659 11.278698 31 6 0 0.141665 8.795878 14.864533 32 1 0 4.952238 8.129956 0.460008 33 1 0 4.647787 5.110997 3.294407 34 1 0 1.281011 6.268620 3.235138 35 1 0 -0.185325 9.941259 1.667083 36 1 0 2.660964 8.883477 6.635186 37 1 0 1.585632 4.618594 9.986066 38 1 0 1.211392 5.378264 12.027257 39 1 0 0.551789 6.243775 14.221560 40 1 0 0.581645 10.239934 12.665843 41 1 0 1.242868 9.360577 10.447631 42 1 0 4.763424 8.531822 5.012634 43 1 0 5.075302 6.832097 5.440654 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.047214 0.000000 3 F 5.659342 5.431870 0.000000 4 O 2.787681 4.926843 4.225683 0.000000 5 H 2.760680 4.448074 4.556858 0.964561 0.000000 6 N 6.854541 5.149048 5.403029 4.153471 4.679246 7 N 6.506589 5.189753 3.424511 4.004587 4.627384 8 N 5.341909 5.296632 3.598282 2.868165 3.626225 9 N 2.595714 7.614632 4.745858 4.191340 4.214088 10 N 9.328333 14.554926 11.564738 11.689500 11.572367 11 C 7.256550 5.074440 4.620421 4.568739 5.105757 12 C 5.614808 5.259225 4.833563 3.010015 3.677966 13 C 4.289986 5.763464 2.963246 2.344325 3.189057 14 C 3.325090 4.902439 2.839298 1.409658 1.948159 15 C 4.512548 3.610743 2.359825 2.456462 2.515585 16 C 5.013765 2.341886 3.626484 2.774625 2.483607 17 C 6.301022 1.342844 4.090558 4.157398 3.813999 18 C 7.037134 2.367988 3.630247 5.046519 4.814036 19 C 6.680914 3.600317 2.371265 4.850251 4.806522 20 C 5.529389 4.075037 1.364651 3.751648 3.867892 21 C 2.809333 5.807474 2.868469 2.389997 2.671748 22 C 1.769695 6.640984 4.181845 2.858387 2.949017 23 C 1.690052 8.364483 6.601937 4.428354 4.330531 24 C 2.555302 8.505841 6.069615 4.887230 4.829493 25 C 3.984870 9.724817 7.068443 6.342534 6.261034 26 C 4.674191 10.799380 8.418856 7.288948 7.175974 27 C 6.048752 11.969260 9.429441 8.624456 8.503451 28 C 6.750450 12.172626 9.283163 9.111495 9.006346 29 C 6.299909 11.236375 8.081224 8.380441 8.302900 30 C 4.993988 9.985007 6.883291 7.000250 6.938601 31 C 8.173000 13.478354 10.524960 10.534154 10.421676 32 H 8.281907 5.310185 5.160959 5.578156 6.049695 33 H 5.085794 5.648864 5.461335 2.696953 3.362092 34 H 4.721141 2.551192 4.517277 2.425970 1.986819 35 H 8.016625 2.593563 4.534792 6.083765 5.787700 36 H 3.753036 6.102642 2.208996 3.368145 3.633176 37 H 2.421021 9.124257 7.665421 5.199530 5.056582 38 H 4.384009 10.835730 8.799813 7.132097 7.007858 39 H 6.734830 12.824362 10.452366 9.407459 9.271526 40 H 7.131417 11.590198 8.212778 9.008862 8.943966 41 H 4.942083 9.313961 5.943856 6.566399 6.536917 42 H 4.922907 6.214561 2.327436 3.293059 4.054656 43 H 3.968052 6.627511 3.891376 2.490086 3.436593 6 7 8 9 10 6 N 0.000000 7 N 2.259058 0.000000 8 N 2.184281 1.351394 0.000000 9 N 7.974419 6.879038 6.040328 0.000000 10 N 15.541797 14.286089 13.536721 7.584294 0.000000 11 C 1.357510 1.316787 2.076760 7.940127 15.440284 12 C 1.315764 2.205701 1.345665 6.810284 14.351688 13 C 3.584025 2.421747 1.437812 4.703512 12.133331 14 C 4.255163 3.338894 2.455308 3.765424 11.340037 15 C 4.238832 3.165464 2.849661 4.616953 12.004316 16 C 4.108194 3.689566 3.427785 5.548009 12.853063 17 C 4.707683 4.247418 4.376303 6.592665 13.642735 18 C 5.415634 4.435742 4.862239 6.832541 13.612979 19 C 5.459033 3.961832 4.427996 6.114275 12.849286 20 C 4.904378 3.285438 3.448837 5.019307 12.063576 21 C 5.695825 4.534769 3.753685 2.374247 9.904367 22 C 6.711129 5.799140 4.863012 1.335828 8.877640 23 C 8.500435 7.970002 6.862315 2.299885 7.750569 24 C 8.871259 7.989277 7.030802 1.340654 6.842227 25 C 10.288750 9.284822 8.388583 2.432668 5.374177 26 C 11.309815 10.463006 9.482723 3.708865 4.818763 27 C 12.620551 11.673687 10.743530 4.846349 3.499141 28 C 13.000286 11.836959 11.030983 5.046268 2.586864 29 C 12.128728 10.814376 10.111317 4.202629 3.503085 30 C 10.761158 9.499700 8.763771 2.821338 4.821474 31 C 14.401256 13.182316 12.410043 6.442506 1.158718 32 H 2.145581 2.092183 3.114969 8.855551 16.307116 33 H 2.144345 3.227579 2.127810 6.642722 14.104942 34 H 3.952387 4.091138 3.570743 5.754519 13.085388 35 H 6.226163 5.333015 5.869399 7.741115 14.257548 36 H 6.175032 4.658856 4.145576 2.549082 9.697423 37 H 9.241417 8.880267 7.717137 3.332180 7.687866 38 H 11.177342 10.536518 9.463413 4.063950 5.616822 39 H 13.433201 12.585801 11.605108 5.807130 3.477492 40 H 12.606002 11.144343 10.552064 4.838509 3.483958 41 H 10.139810 8.737305 8.109674 2.454470 5.639452 42 H 4.200672 2.486263 2.045090 4.782475 11.975736 43 H 4.004790 3.236583 2.078591 4.666573 11.941979 11 12 13 14 15 11 C 0.000000 12 C 2.084437 0.000000 13 C 3.453467 2.515639 0.000000 14 C 4.237725 3.203302 1.543477 0.000000 15 C 3.952157 3.586315 2.540896 1.563297 0.000000 16 C 4.043192 3.696033 3.549630 2.561537 1.394291 17 C 4.429582 4.636979 4.679309 3.828358 2.392036 18 C 4.796921 5.408645 5.066556 4.355362 2.792459 19 C 4.665252 5.283158 4.387390 3.831263 2.395129 20 C 4.234388 4.445841 3.129584 2.573405 1.390431 21 C 5.580305 4.613976 2.510586 1.468524 2.417333 22 C 6.775532 5.533683 3.598684 2.560042 3.594718 23 C 8.821790 7.250450 5.670170 4.725814 5.816282 24 C 8.984308 7.651593 5.716978 4.780739 5.730663 25 C 10.335761 9.075547 7.033605 6.144003 6.998174 26 C 11.465524 10.062613 8.149824 7.277711 8.207145 27 C 12.719180 11.380234 9.382353 8.532077 9.396705 28 C 12.955132 11.800454 9.640576 8.811602 9.543920 29 C 11.972255 10.977197 8.722385 7.906699 8.531827 30 C 10.635146 9.606950 7.384521 6.537285 7.205949 31 C 14.322459 13.207098 11.011211 10.203709 10.894790 32 H 1.077018 3.123504 4.436190 5.183914 4.688830 33 H 3.141129 1.076057 2.845640 3.322474 4.000132 34 H 4.243374 3.474790 3.778441 2.786214 2.171969 35 H 5.570904 6.356618 6.137605 5.433727 3.870479 36 H 5.826135 5.203383 2.912030 2.183832 2.662874 37 H 9.667261 7.985403 6.581302 5.669854 6.774182 38 H 11.459794 9.910505 8.188070 7.323574 8.346718 39 H 13.599630 12.175470 10.260505 9.418780 10.327980 40 H 12.341198 11.502241 9.172465 8.397348 8.899924 41 H 9.906439 9.041953 6.746742 5.922042 6.466743 42 H 3.735410 3.332568 1.083584 2.172291 2.846590 43 H 4.123334 2.791412 1.088527 2.146697 3.470712 16 17 18 19 20 16 C 0.000000 17 C 1.383217 0.000000 18 C 2.426819 1.395005 0.000000 19 C 2.766458 2.370251 1.372861 0.000000 20 C 2.396520 2.732306 2.382478 1.360228 0.000000 21 C 3.540175 4.676339 4.974465 4.246738 2.979642 22 C 4.472482 5.646715 6.064587 5.451382 4.267679 23 C 6.403283 7.595962 8.191584 7.743789 6.631638 24 C 6.511704 7.599851 7.964664 7.351895 6.274555 25 C 7.810356 8.809215 9.052502 8.381432 7.380342 26 C 8.930981 9.965741 10.301859 9.698628 8.690053 27 C 10.150486 11.122292 11.366737 10.721600 9.768463 28 C 10.383726 11.254341 11.328009 10.592790 9.719231 29 C 9.443209 10.249895 10.209465 9.405236 8.572136 30 C 8.122272 8.986611 9.015264 8.227532 7.326578 31 C 11.740567 12.562998 12.574748 11.821488 10.999747 32 H 4.681334 4.777195 4.971351 4.923627 4.757697 33 H 4.033242 5.127073 6.056973 5.986680 5.063039 34 H 1.079101 2.123215 3.389754 3.843801 3.391025 35 H 3.388375 2.139210 1.084526 2.167361 3.379733 36 H 3.944283 4.863321 4.851977 3.891946 2.678764 37 H 7.254619 8.451215 9.125319 8.749273 7.655090 38 H 8.975664 10.078621 10.552820 10.035155 8.985253 39 H 11.031260 12.026963 12.331294 11.727433 10.763824 40 H 9.856144 10.565043 10.384205 9.518845 8.775199 41 H 7.454323 8.250895 8.166830 7.307637 6.443744 42 H 4.061336 5.011804 5.103530 4.177753 2.932275 43 H 4.392452 5.618053 6.104441 5.448474 4.159938 21 22 23 24 25 21 C 0.000000 22 C 1.382826 0.000000 23 C 3.793035 2.425034 0.000000 24 C 3.527406 2.222022 1.393115 0.000000 25 C 4.798575 3.597958 2.544308 1.468283 0.000000 26 C 6.015043 4.722031 3.012384 2.501616 1.397126 27 C 7.207963 5.974591 4.393093 3.767489 2.414540 28 C 7.398565 6.315926 5.202679 4.255386 2.787317 29 C 6.453387 5.531617 4.953051 3.747518 2.414461 30 C 5.091457 4.150597 3.779917 2.472142 1.397675 31 C 8.775956 7.728012 6.605693 5.683514 4.215462 32 H 6.484191 7.728417 9.833362 9.944573 11.271559 33 H 4.653199 5.332320 6.744770 7.321319 8.770744 34 H 3.867007 4.577250 6.213298 6.551022 7.915359 35 H 5.998910 7.045084 9.116411 8.856008 9.880028 36 H 1.080505 2.085884 4.455175 3.865677 4.915635 37 H 4.835816 3.483720 1.076972 2.223989 2.929048 38 H 6.196763 4.835502 2.706501 2.735155 2.157721 39 H 8.141763 6.862365 5.047390 4.641311 3.394985 40 H 6.931031 6.170198 5.894854 4.613006 3.395210 41 H 4.456864 3.756221 4.048090 2.657633 2.139977 42 H 2.695353 3.896861 6.108445 5.917587 7.108336 43 H 2.832606 3.576379 5.317496 5.502845 6.823003 26 27 28 29 30 26 C 0.000000 27 C 1.382035 0.000000 28 C 2.404001 1.397495 0.000000 29 C 2.783004 2.421319 1.397700 0.000000 30 C 2.410499 2.783389 2.404165 1.381727 0.000000 31 C 3.708796 2.445702 1.428146 2.448107 3.710288 32 H 12.435383 13.669022 13.850524 12.821034 11.501502 33 H 9.645807 10.994511 11.532417 10.818024 9.445473 34 H 8.921879 10.197374 10.571084 9.743370 8.401934 35 H 11.125227 12.142541 12.049066 10.913960 9.776237 36 H 6.239672 7.306166 7.292231 6.200656 4.906399 37 H 2.878592 4.208542 5.252180 5.286938 4.299239 38 H 1.080668 2.125146 3.377189 3.863581 3.396197 39 H 2.141969 1.080049 2.149792 3.398608 3.863415 40 H 3.863159 3.398522 2.149807 1.080178 2.141855 41 H 3.384334 3.863093 3.387746 2.141899 1.079801 42 H 8.305820 9.452751 9.564157 8.548779 7.265886 43 H 7.825868 9.078111 9.441939 8.634225 7.309174 31 32 33 34 35 31 C 0.000000 32 H 15.201165 0.000000 33 H 12.951884 4.152184 0.000000 34 H 11.955248 4.964255 3.560727 0.000000 35 H 13.251094 5.579643 7.024143 4.254083 0.000000 36 H 8.606782 6.629522 5.416629 4.505782 5.822569 37 H 6.582871 10.696237 7.375469 6.956321 10.033570 38 H 4.568866 12.464629 9.388445 8.837359 11.406355 39 H 2.663615 14.570586 11.724464 11.010624 13.108380 40 H 2.667043 13.135315 11.430805 10.256639 11.029513 41 H 4.586999 10.725040 8.990051 7.847401 8.914872 42 H 10.885325 4.574227 3.829846 4.517607 6.137535 43 H 10.816963 5.148439 2.784122 4.424754 7.181986 36 37 38 39 40 36 H 0.000000 37 H 5.529373 0.000000 38 H 6.592587 2.209890 0.000000 39 H 8.304801 4.652898 2.449317 0.000000 40 H 6.521684 6.307825 4.943704 4.288407 0.000000 41 H 4.095529 4.776708 4.284276 4.943136 2.476075 42 H 2.678932 7.081437 8.471528 10.381587 8.886874 43 H 3.385866 6.143139 7.773465 9.895079 9.165678 41 42 43 41 H 0.000000 42 H 6.528426 0.000000 43 H 6.793421 1.780319 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3366377 0.0584630 0.0557307 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.4822734077 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.4470274282 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-47478.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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 102. Iteration 1 A*A^-1 deviation from orthogonality is 1.73D-15 for 1992 1903. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1751. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 3215 1114. Error on total polarization charges = 0.00602 SCF Done: E(RPW6B95D3) = -1756.79213802 A.U. after 5 cycles NFock= 5 Conv=0.48D-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 -0.000000566 -0.000000081 -0.000000157 2 9 -0.000000988 0.000001126 0.000000391 3 9 0.000000418 -0.000000141 0.000000002 4 8 -0.000000827 -0.000000072 -0.000000253 5 1 -0.000000906 0.000000236 -0.000000090 6 7 -0.000001289 -0.000000470 -0.000000514 7 7 -0.000000518 -0.000000521 -0.000000399 8 7 -0.000000673 -0.000000579 -0.000000433 9 7 0.000000340 -0.000000058 0.000000076 10 7 0.000002024 0.000000129 0.000000505 11 6 -0.000000965 -0.000000500 -0.000000470 12 6 -0.000001228 -0.000000540 -0.000000553 13 6 -0.000000354 -0.000000593 -0.000000399 14 6 -0.000000387 -0.000000191 -0.000000149 15 6 -0.000000324 0.000000244 0.000000018 16 6 -0.000000716 0.000000509 0.000000117 17 6 -0.000000620 0.000000806 0.000000303 18 6 -0.000000181 0.000000830 0.000000390 19 6 0.000000188 0.000000486 0.000000333 20 6 0.000000126 0.000000244 0.000000138 21 6 0.000000007 -0.000000099 -0.000000037 22 6 -0.000000026 -0.000000089 -0.000000083 23 6 -0.000000267 -0.000000033 -0.000000044 24 6 0.000000238 -0.000000033 0.000000025 25 6 0.000000622 0.000000000 0.000000130 26 6 0.000000515 -0.000000002 0.000000125 27 6 0.000000894 0.000000011 0.000000191 28 6 0.000001349 0.000000068 0.000000321 29 6 0.000001444 0.000000071 0.000000331 30 6 0.000001075 0.000000054 0.000000266 31 6 0.000001717 0.000000107 0.000000425 32 1 -0.000000911 -0.000000446 -0.000000427 33 1 -0.000001397 -0.000000543 -0.000000586 34 1 -0.000001033 0.000000529 0.000000057 35 1 -0.000000136 0.000001106 0.000000552 36 1 0.000000370 -0.000000142 0.000000002 37 1 -0.000000428 -0.000000024 -0.000000101 38 1 0.000000165 -0.000000044 0.000000011 39 1 0.000000807 0.000000017 0.000000181 40 1 0.000001805 0.000000111 0.000000445 41 1 0.000001151 0.000000049 0.000000277 42 1 -0.000000019 -0.000000705 -0.000000371 43 1 -0.000000495 -0.000000827 -0.000000544 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002024 RMS 0.000000593 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 166 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 166 DE= 1.46D-11 DEPred=-2.00D-12 R=-7.26D+00 Trust test=-7.26D+00 RLast= 5.29D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 0 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 0 0 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00118 0.00374 0.00562 0.00670 0.01092 Eigenvalues --- 0.01192 0.01448 0.01524 0.01620 0.01842 Eigenvalues --- 0.01854 0.01887 0.01987 0.02093 0.02122 Eigenvalues --- 0.02124 0.02156 0.02182 0.02189 0.02216 Eigenvalues --- 0.02229 0.02235 0.02254 0.02260 0.02309 Eigenvalues --- 0.02316 0.02379 0.02430 0.02508 0.02523 Eigenvalues --- 0.02589 0.03442 0.04340 0.05220 0.05444 Eigenvalues --- 0.05612 0.06220 0.06337 0.07063 0.07480 Eigenvalues --- 0.08066 0.08121 0.09301 0.12795 0.13340 Eigenvalues --- 0.15384 0.15740 0.15838 0.15917 0.15987 Eigenvalues --- 0.16002 0.16007 0.16011 0.16043 0.16127 Eigenvalues --- 0.16250 0.16658 0.19948 0.21680 0.22053 Eigenvalues --- 0.22840 0.23067 0.23343 0.23425 0.23656 Eigenvalues --- 0.23944 0.24360 0.24790 0.24909 0.24939 Eigenvalues --- 0.25208 0.25849 0.25875 0.26305 0.26692 Eigenvalues --- 0.27597 0.31336 0.33003 0.34352 0.34673 Eigenvalues --- 0.34937 0.35396 0.35500 0.35800 0.35862 Eigenvalues --- 0.35884 0.35951 0.35999 0.36098 0.36286 Eigenvalues --- 0.36454 0.36566 0.37041 0.38380 0.39857 Eigenvalues --- 0.40607 0.41202 0.41747 0.42306 0.43012 Eigenvalues --- 0.43751 0.44637 0.45067 0.46122 0.46270 Eigenvalues --- 0.46810 0.47257 0.47452 0.47828 0.49460 Eigenvalues --- 0.49959 0.51695 0.52344 0.52817 0.53536 Eigenvalues --- 0.53623 0.54434 0.54755 0.56347 0.57064 Eigenvalues --- 0.60987 0.67491 1.28703 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 166 165 164 163 162 161 160 159 158 157 RFO step: Lambda=-3.29273038D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.17850229D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001685 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34424 0.00000 0.00000 0.00000 0.00000 3.34424 R2 3.19374 0.00000 0.00000 0.00000 0.00000 3.19374 R3 2.53761 -0.00000 0.00000 -0.00000 -0.00000 2.53761 R4 2.57882 -0.00000 0.00000 -0.00000 -0.00000 2.57882 R5 1.82276 -0.00000 0.00000 0.00000 0.00000 1.82276 R6 2.66387 -0.00000 0.00000 -0.00000 -0.00000 2.66387 R7 2.56532 -0.00000 0.00000 -0.00000 -0.00000 2.56532 R8 2.48643 -0.00000 0.00000 -0.00000 -0.00000 2.48643 R9 2.55376 0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48837 0.00000 0.00000 0.00000 0.00000 2.48837 R11 2.54294 0.00000 0.00000 0.00000 0.00000 2.54294 R12 2.71707 -0.00000 0.00000 -0.00000 -0.00000 2.71707 R13 2.52435 0.00000 0.00000 0.00000 0.00000 2.52435 R14 2.53347 -0.00000 0.00000 -0.00000 -0.00000 2.53347 R15 2.18966 0.00000 0.00000 0.00000 0.00000 2.18966 R16 2.03527 -0.00000 0.00000 -0.00000 -0.00000 2.03527 R17 2.03345 0.00000 0.00000 -0.00000 -0.00000 2.03345 R18 2.91675 0.00000 0.00000 0.00000 0.00000 2.91675 R19 2.04768 -0.00000 0.00000 0.00000 0.00000 2.04768 R20 2.05702 -0.00000 0.00000 -0.00000 -0.00000 2.05702 R21 2.95420 0.00000 0.00000 0.00000 0.00000 2.95420 R22 2.77511 0.00000 0.00000 0.00000 0.00000 2.77511 R23 2.63483 0.00000 0.00000 0.00000 0.00000 2.63483 R24 2.62753 0.00000 0.00000 -0.00000 -0.00000 2.62753 R25 2.61390 -0.00000 0.00000 0.00000 0.00000 2.61390 R26 2.03921 -0.00000 0.00000 -0.00000 -0.00000 2.03921 R27 2.63618 0.00000 0.00000 -0.00000 -0.00000 2.63618 R28 2.59433 0.00000 0.00000 -0.00000 -0.00000 2.59433 R29 2.04946 0.00000 0.00000 -0.00000 -0.00000 2.04946 R30 2.57046 -0.00000 0.00000 -0.00000 -0.00000 2.57046 R31 2.61316 0.00000 0.00000 0.00000 0.00000 2.61316 R32 2.04186 -0.00000 0.00000 -0.00000 -0.00000 2.04186 R33 2.63261 -0.00000 0.00000 -0.00000 -0.00000 2.63261 R34 2.03518 0.00000 0.00000 0.00000 0.00000 2.03518 R35 2.77465 0.00000 0.00000 -0.00000 -0.00000 2.77465 R36 2.64018 0.00000 0.00000 -0.00000 -0.00000 2.64018 R37 2.64122 -0.00000 0.00000 -0.00000 -0.00000 2.64122 R38 2.61167 -0.00000 0.00000 -0.00000 -0.00000 2.61167 R39 2.04217 -0.00000 0.00000 0.00000 0.00000 2.04217 R40 2.64088 0.00000 0.00000 0.00000 0.00000 2.64088 R41 2.04100 -0.00000 0.00000 -0.00000 -0.00000 2.04100 R42 2.64127 0.00000 0.00000 0.00000 0.00000 2.64127 R43 2.69881 0.00000 0.00000 0.00000 0.00000 2.69881 R44 2.61109 -0.00000 0.00000 -0.00000 -0.00000 2.61109 R45 2.04124 0.00000 0.00000 0.00000 0.00000 2.04124 R46 2.04053 -0.00000 0.00000 0.00000 0.00000 2.04053 A1 1.55286 0.00000 0.00000 0.00000 0.00000 1.55286 A2 1.89948 -0.00000 0.00000 -0.00000 -0.00000 1.89948 A3 1.78828 0.00000 0.00000 0.00000 0.00000 1.78828 A4 1.78391 -0.00000 0.00000 -0.00000 -0.00000 1.78391 A5 1.91521 0.00000 0.00000 -0.00000 -0.00000 1.91521 A6 2.10281 0.00000 0.00000 0.00000 0.00000 2.10281 A7 2.25650 -0.00000 0.00000 -0.00000 -0.00000 2.25650 A8 1.95894 0.00000 0.00000 -0.00000 -0.00000 1.95894 A9 2.01197 0.00000 0.00000 -0.00000 -0.00000 2.01197 A10 2.15007 0.00000 0.00000 0.00000 0.00000 2.15007 A11 2.12112 -0.00000 0.00000 -0.00000 -0.00000 2.12112 A12 1.92524 -0.00000 0.00000 -0.00000 -0.00000 1.92524 A13 2.21875 0.00000 0.00000 -0.00000 -0.00000 2.21875 A14 2.13919 0.00000 0.00000 0.00000 0.00000 2.13919 A15 1.93450 -0.00000 0.00000 -0.00000 -0.00000 1.93450 A16 1.87756 0.00000 0.00000 0.00000 0.00000 1.87756 A17 1.91910 0.00000 0.00000 -0.00000 -0.00000 1.91910 A18 1.92570 0.00000 0.00000 0.00000 0.00000 1.92570 A19 1.88581 -0.00000 0.00000 -0.00000 -0.00000 1.88581 A20 1.92151 -0.00000 0.00000 0.00000 0.00000 1.92151 A21 1.83263 -0.00000 0.00000 -0.00000 -0.00000 1.83263 A22 1.94308 -0.00000 0.00000 -0.00000 -0.00000 1.94308 A23 1.95931 0.00000 0.00000 0.00000 0.00000 1.95931 A24 1.91532 0.00000 0.00000 -0.00000 -0.00000 1.91532 A25 1.97051 -0.00000 0.00000 -0.00000 -0.00000 1.97051 A26 1.84494 -0.00000 0.00000 0.00000 0.00000 1.84494 A27 2.09276 -0.00000 0.00000 -0.00000 -0.00000 2.09276 A28 2.11351 0.00000 0.00000 0.00000 0.00000 2.11351 A29 2.07288 0.00000 0.00000 0.00000 0.00000 2.07288 A30 2.07531 -0.00000 0.00000 0.00000 0.00000 2.07531 A31 2.13493 0.00000 0.00000 0.00000 0.00000 2.13493 A32 2.07045 0.00000 0.00000 -0.00000 -0.00000 2.07045 A33 2.06678 0.00000 0.00000 -0.00000 -0.00000 2.06678 A34 2.08972 -0.00000 0.00000 -0.00000 -0.00000 2.08972 A35 2.12474 -0.00000 0.00000 0.00000 0.00000 2.12474 A36 2.05626 -0.00000 0.00000 -0.00000 -0.00000 2.05626 A37 2.07205 0.00000 0.00000 0.00000 0.00000 2.07205 A38 2.15264 -0.00000 0.00000 -0.00000 -0.00000 2.15264 A39 2.11738 0.00000 0.00000 0.00000 0.00000 2.11738 A40 2.05698 0.00000 0.00000 0.00000 0.00000 2.05698 A41 2.11133 -0.00000 0.00000 -0.00000 -0.00000 2.11133 A42 2.11337 -0.00000 0.00000 -0.00000 -0.00000 2.11337 A43 2.22921 0.00000 0.00000 0.00000 0.00000 2.22921 A44 2.04357 -0.00000 0.00000 -0.00000 -0.00000 2.04357 A45 2.01020 -0.00000 0.00000 -0.00000 -0.00000 2.01020 A46 1.96628 -0.00000 0.00000 -0.00000 -0.00000 1.96628 A47 2.19193 0.00000 0.00000 0.00000 0.00000 2.19193 A48 2.12377 -0.00000 0.00000 -0.00000 -0.00000 2.12377 A49 1.94758 -0.00000 0.00000 -0.00000 -0.00000 1.94758 A50 2.10236 0.00000 0.00000 0.00000 0.00000 2.10236 A51 2.23321 -0.00000 0.00000 -0.00000 -0.00000 2.23321 A52 1.99908 0.00000 0.00000 0.00000 0.00000 1.99908 A53 2.09328 0.00000 0.00000 0.00000 0.00000 2.09328 A54 2.19076 -0.00000 0.00000 -0.00000 -0.00000 2.19076 A55 2.12246 -0.00000 0.00000 -0.00000 -0.00000 2.12246 A56 2.08037 0.00000 0.00000 0.00000 0.00000 2.08037 A57 2.08036 -0.00000 0.00000 0.00000 0.00000 2.08036 A58 2.10554 0.00000 0.00000 -0.00000 -0.00000 2.10554 A59 2.10442 -0.00000 0.00000 -0.00000 -0.00000 2.10442 A60 2.07321 -0.00000 0.00000 0.00000 0.00000 2.07321 A61 2.08986 -0.00000 0.00000 -0.00000 -0.00000 2.08986 A62 2.10170 0.00000 0.00000 0.00000 0.00000 2.10170 A63 2.09162 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00822 D27 -3.08352 0.00000 0.00000 0.00000 0.00000 -3.08352 D28 -0.01022 -0.00000 0.00000 -0.00000 -0.00000 -0.01022 D29 -3.14069 -0.00000 0.00000 0.00000 0.00000 -3.14069 D30 1.21083 -0.00000 0.00000 -0.00000 -0.00000 1.21083 D31 -0.87924 -0.00000 0.00000 -0.00000 -0.00000 -0.87924 D32 -2.93236 0.00000 0.00000 -0.00000 -0.00000 -2.93236 D33 -2.99446 -0.00000 0.00000 -0.00000 -0.00000 -2.99446 D34 1.19865 0.00000 0.00000 -0.00000 -0.00000 1.19865 D35 -0.85447 0.00000 0.00000 -0.00000 -0.00000 -0.85447 D36 -0.89297 -0.00000 0.00000 -0.00000 -0.00000 -0.89297 D37 -2.98304 0.00000 0.00000 -0.00000 -0.00000 -2.98304 D38 1.24702 0.00000 0.00000 -0.00000 -0.00000 1.24702 D39 -0.07081 0.00000 0.00000 -0.00000 -0.00000 -0.07081 D40 -3.11477 0.00000 0.00000 -0.00000 -0.00000 -3.11477 D41 1.95042 -0.00000 0.00000 -0.00000 -0.00000 1.95042 D42 -1.09354 -0.00000 0.00000 -0.00000 -0.00000 -1.09354 D43 -2.20289 -0.00000 0.00000 -0.00000 -0.00000 -2.20289 D44 1.03634 -0.00000 0.00000 -0.00000 -0.00000 1.03634 D45 0.08882 0.00000 0.00000 0.00000 0.00000 0.08882 D46 -3.02962 0.00000 0.00000 0.00000 0.00000 -3.02962 D47 -1.97871 0.00000 0.00000 0.00000 0.00000 -1.97871 D48 1.18604 0.00000 0.00000 0.00000 0.00000 1.18604 D49 2.21045 0.00000 0.00000 0.00000 0.00000 2.21045 D50 -0.90800 0.00000 0.00000 0.00000 0.00000 -0.90800 D51 -3.07612 0.00000 0.00000 0.00000 0.00000 -3.07612 D52 -0.01163 -0.00000 0.00000 -0.00000 -0.00000 -0.01163 D53 -0.02989 0.00000 0.00000 0.00000 0.00000 -0.02989 D54 3.03459 0.00000 0.00000 -0.00000 -0.00000 3.03459 D55 0.05172 -0.00000 0.00000 -0.00000 -0.00000 0.05172 D56 3.13505 -0.00000 0.00000 -0.00000 -0.00000 3.13505 D57 -2.99332 -0.00000 0.00000 -0.00000 -0.00000 -2.99332 D58 0.09000 -0.00000 0.00000 -0.00000 -0.00000 0.09000 D59 3.13999 0.00000 0.00000 0.00000 0.00000 3.13999 D60 -0.06866 -0.00000 0.00000 0.00000 0.00000 -0.06866 D61 0.07263 0.00000 0.00000 0.00000 0.00000 0.07263 D62 -3.13603 0.00000 0.00000 0.00000 0.00000 -3.13603 D63 -3.10264 -0.00000 0.00000 -0.00000 -0.00000 -3.10264 D64 0.10828 -0.00000 0.00000 -0.00000 -0.00000 0.10828 D65 0.10687 -0.00000 0.00000 -0.00000 -0.00000 0.10687 D66 -2.96539 -0.00000 0.00000 -0.00000 -0.00000 -2.96539 D67 -0.04617 0.00000 0.00000 0.00000 0.00000 -0.04617 D68 3.02264 0.00000 0.00000 0.00000 0.00000 3.02264 D69 3.03001 0.00000 0.00000 -0.00000 -0.00000 3.03001 D70 -0.05150 -0.00000 0.00000 0.00000 0.00000 -0.05150 D71 0.09394 0.00000 0.00000 0.00000 0.00000 0.09394 D72 -3.10423 0.00000 0.00000 -0.00000 -0.00000 -3.10423 D73 -3.07043 0.00000 0.00000 0.00000 0.00000 -3.07043 D74 0.01459 0.00000 0.00000 -0.00000 -0.00000 0.01459 D75 0.00762 -0.00000 0.00000 0.00000 0.00000 0.00763 D76 3.13738 -0.00000 0.00000 -0.00000 -0.00000 3.13737 D77 -3.12421 0.00000 0.00000 0.00000 0.00000 -3.12421 D78 0.00554 0.00000 0.00000 0.00000 0.00000 0.00554 D79 -3.06108 0.00000 0.00000 0.00003 0.00003 -3.06105 D80 0.08036 0.00000 0.00000 0.00003 0.00003 0.08039 D81 0.09295 0.00000 0.00000 0.00003 0.00003 0.09297 D82 -3.04880 0.00000 0.00000 0.00003 0.00003 -3.04877 D83 -3.13844 -0.00000 0.00000 0.00000 0.00000 -3.13844 D84 0.01037 0.00000 0.00000 0.00000 0.00000 0.01037 D85 0.00330 -0.00000 0.00000 0.00000 0.00000 0.00331 D86 -3.13107 0.00000 0.00000 0.00000 0.00000 -3.13107 D87 3.13867 -0.00000 0.00000 -0.00000 -0.00000 3.13867 D88 -0.00176 0.00000 0.00000 -0.00000 -0.00000 -0.00176 D89 -0.00307 -0.00000 0.00000 -0.00000 -0.00000 -0.00307 D90 3.13969 0.00000 0.00000 -0.00000 -0.00000 3.13968 D91 -0.00119 0.00000 0.00000 -0.00000 -0.00000 -0.00119 D92 -3.14033 0.00000 0.00000 0.00000 0.00000 -3.14033 D93 3.13331 0.00000 0.00000 -0.00000 -0.00000 3.13330 D94 -0.00583 -0.00000 0.00000 -0.00000 -0.00000 -0.00583 D95 -0.00119 -0.00000 0.00000 -0.00000 -0.00000 -0.00119 D96 3.14154 -0.00000 0.00000 -0.00000 -0.00000 3.14154 D97 3.13796 -0.00000 0.00000 -0.00000 -0.00000 3.13796 D98 -0.00250 -0.00000 0.00000 -0.00000 -0.00000 -0.00250 D99 0.00142 -0.00000 0.00000 0.00000 0.00000 0.00142 D100 -3.14100 -0.00000 0.00000 0.00000 0.00000 -3.14100 D101 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D102 -0.00054 -0.00000 0.00000 -0.00000 -0.00000 -0.00054 D103 0.00073 0.00000 0.00000 0.00000 0.00000 0.00073 D104 3.14114 -0.00000 0.00000 0.00000 0.00000 3.14114 D105 -3.14003 0.00000 0.00000 0.00000 0.00000 -3.14003 D106 0.00038 -0.00000 0.00000 0.00000 0.00000 0.00038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000103 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-2.213667D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230416 5.330083 7.763596 2 9 0 -0.203579 7.355440 1.467815 3 9 0 3.054940 10.102380 4.835542 4 8 0 2.795739 5.892481 5.092400 5 1 0 1.848579 5.713664 5.056487 6 7 0 4.825372 6.250007 1.486283 7 7 0 4.794781 8.246441 2.543003 8 7 0 4.713262 7.233237 3.433530 9 7 0 1.924307 7.702738 8.770838 10 7 0 -0.168175 9.200035 15.905342 11 6 0 4.864257 7.603934 1.395708 12 6 0 4.719666 6.055148 2.783237 13 6 0 4.478086 7.503264 4.826039 14 6 0 2.992691 7.285279 5.184377 15 6 0 2.086296 8.055942 4.170265 16 6 0 1.291248 7.347098 3.270549 17 6 0 0.557316 8.048041 2.330701 18 6 0 0.529606 9.442651 2.312420 19 6 0 1.357724 10.111260 3.179560 20 6 0 2.141005 9.441475 4.067298 21 6 0 2.641613 7.810410 6.510102 22 6 0 2.259316 7.094468 7.629692 23 6 0 1.765544 5.490817 9.380487 24 6 0 1.654979 6.829082 9.751420 25 6 0 1.266452 7.316553 11.080809 26 6 0 1.070480 6.442319 12.152848 27 6 0 0.701257 6.922707 13.394992 28 6 0 0.523252 8.296111 13.582259 29 6 0 0.719693 9.179045 12.516706 30 6 0 1.088487 8.688656 11.278691 31 6 0 0.141665 8.795877 14.864534 32 1 0 4.952242 8.129950 0.460009 33 1 0 4.647778 5.110990 3.294408 34 1 0 1.281009 6.268627 3.235135 35 1 0 -0.185313 9.941273 1.667081 36 1 0 2.660967 8.883475 6.635187 37 1 0 1.585620 4.618594 9.986064 38 1 0 1.211447 5.378269 12.027270 39 1 0 0.551843 6.243779 14.221574 40 1 0 0.581594 10.239929 12.665831 41 1 0 1.242817 9.360573 10.447618 42 1 0 4.763427 8.531815 5.012636 43 1 0 5.075298 6.832088 5.440656 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.047217 0.000000 3 F 5.659342 5.431870 0.000000 4 O 2.787683 4.926842 4.225684 0.000000 5 H 2.760683 4.448073 4.556857 0.964561 0.000000 6 N 6.854540 5.149046 5.403031 4.153470 4.679244 7 N 6.506589 5.189751 3.424513 4.004586 4.627382 8 N 5.341909 5.296631 3.598284 2.868164 3.626224 9 N 2.595714 7.614635 4.745858 4.191340 4.214090 10 N 9.328333 14.554929 11.564738 11.689501 11.572369 11 C 7.256549 5.074437 4.620424 4.568737 5.105755 12 C 5.614807 5.259224 4.833565 3.010014 3.677964 13 C 4.289985 5.763463 2.963248 2.344325 3.189057 14 C 3.325090 4.902439 2.839298 1.409658 1.948159 15 C 4.512550 3.610743 2.359825 2.456462 2.515585 16 C 5.013767 2.341886 3.626484 2.774625 2.483606 17 C 6.301024 1.342844 4.090558 4.157397 3.813999 18 C 7.037136 2.367988 3.630247 5.046518 4.814035 19 C 6.680915 3.600317 2.371265 4.850251 4.806521 20 C 5.529390 4.075037 1.364650 3.751648 3.867891 21 C 2.809333 5.807475 2.868469 2.389997 2.671749 22 C 1.769695 6.640986 4.181845 2.858387 2.949018 23 C 1.690052 8.364487 6.601937 4.428355 4.330535 24 C 2.555302 8.505845 6.069615 4.887231 4.829496 25 C 3.984870 9.724821 7.068442 6.342535 6.261036 26 C 4.674190 10.799396 8.418854 7.288949 7.175982 27 C 6.048752 11.969275 9.429439 8.624457 8.503458 28 C 6.750450 12.172629 9.283163 9.111496 9.006349 29 C 6.299908 11.236367 8.081225 8.380441 8.302898 30 C 4.993987 9.984998 6.883293 7.000251 6.938598 31 C 8.173000 13.478358 10.524960 10.534155 10.421678 32 H 8.281906 5.310181 5.160962 5.578155 6.049692 33 H 5.085793 5.648864 5.461337 2.696952 3.362091 34 H 4.721144 2.551192 4.517277 2.425969 1.986818 35 H 8.016627 2.593563 4.534792 6.083765 5.787700 36 H 3.753036 6.102643 2.208996 3.368145 3.633177 37 H 2.421021 9.124261 7.665421 5.199532 5.056585 38 H 4.384009 10.835755 8.799809 7.132098 7.007870 39 H 6.734830 12.824384 10.452363 9.407461 9.271535 40 H 7.131417 11.590182 8.212782 9.008862 8.943961 41 H 4.942082 9.313940 5.943860 6.566399 6.536910 42 H 4.922907 6.214560 2.327437 3.293059 4.054656 43 H 3.968050 6.627511 3.891377 2.490086 3.436593 6 7 8 9 10 6 N 0.000000 7 N 2.259058 0.000000 8 N 2.184281 1.351394 0.000000 9 N 7.974419 6.879038 6.040327 0.000000 10 N 15.541797 14.286090 13.536721 7.584295 0.000000 11 C 1.357510 1.316787 2.076760 7.940126 15.440284 12 C 1.315764 2.205701 1.345666 6.810283 14.351688 13 C 3.584025 2.421747 1.437812 4.703511 12.133331 14 C 4.255163 3.338894 2.455308 3.765424 11.340037 15 C 4.238832 3.165464 2.849662 4.616955 12.004317 16 C 4.108193 3.689564 3.427784 5.548011 12.853065 17 C 4.707682 4.247416 4.376302 6.592667 13.642738 18 C 5.415633 4.435741 4.862239 6.832543 13.612982 19 C 5.459033 3.961832 4.427996 6.114277 12.849289 20 C 4.904379 3.285439 3.448838 5.019308 12.063577 21 C 5.695825 4.534769 3.753685 2.374247 9.904368 22 C 6.711128 5.799140 4.863012 1.335828 8.877641 23 C 8.500434 7.970001 6.862315 2.299885 7.750568 24 C 8.871258 7.989276 7.030801 1.340654 6.842227 25 C 10.288749 9.284822 8.388582 2.432668 5.374177 26 C 11.309811 10.463001 9.482717 3.708864 4.818763 27 C 12.620547 11.673683 10.743525 4.846349 3.499141 28 C 13.000286 11.836959 11.030983 5.046268 2.586864 29 C 12.128730 10.814381 10.111322 4.202630 3.503085 30 C 10.761161 9.499706 8.763777 2.821339 4.821474 31 C 14.401256 13.182317 12.410043 6.442507 1.158718 32 H 2.145581 2.092183 3.114969 8.855551 16.307117 33 H 2.144345 3.227579 2.127810 6.642721 14.104941 34 H 3.952384 4.091135 3.570742 5.754522 13.085390 35 H 6.226163 5.333014 5.869399 7.741117 14.257552 36 H 6.175032 4.658856 4.145577 2.549081 9.697424 37 H 9.241417 8.880267 7.717137 3.332180 7.687863 38 H 11.177334 10.536508 9.463402 4.063948 5.616822 39 H 13.433196 12.585793 11.605099 5.807129 3.477492 40 H 12.606008 11.144352 10.552073 4.838510 3.483958 41 H 10.139816 8.737315 8.109684 2.454473 5.639452 42 H 4.200672 2.486263 2.045090 4.782474 11.975737 43 H 4.004790 3.236583 2.078591 4.666572 11.941978 11 12 13 14 15 11 C 0.000000 12 C 2.084437 0.000000 13 C 3.453467 2.515639 0.000000 14 C 4.237725 3.203301 1.543477 0.000000 15 C 3.952156 3.586315 2.540896 1.563297 0.000000 16 C 4.043190 3.696032 3.549630 2.561537 1.394291 17 C 4.429580 4.636978 4.679309 3.828358 2.392036 18 C 4.796919 5.408645 5.066556 4.355362 2.792459 19 C 4.665253 5.283159 4.387390 3.831263 2.395129 20 C 4.234389 4.445842 3.129584 2.573405 1.390431 21 C 5.580305 4.613976 2.510586 1.468524 2.417333 22 C 6.775532 5.533682 3.598684 2.560042 3.594719 23 C 8.821790 7.250449 5.670169 4.725814 5.816284 24 C 8.984307 7.651592 5.716977 4.780739 5.730664 25 C 10.335761 9.075545 7.033605 6.144004 6.998175 26 C 11.465520 10.062608 8.149817 7.277710 8.207150 27 C 12.719176 11.380229 9.382347 8.532076 9.396709 28 C 12.955132 11.800453 9.640576 8.811602 9.543921 29 C 11.972258 10.977200 8.722391 7.906700 8.531825 30 C 10.635149 9.606954 7.384528 6.537287 7.205947 31 C 14.322460 13.207097 11.011211 10.203709 10.894792 32 H 1.077018 3.123504 4.436190 5.183914 4.688829 33 H 3.141129 1.076057 2.845640 3.322474 4.000132 34 H 4.243371 3.474787 3.778440 2.786214 2.171969 35 H 5.570902 6.356618 6.137605 5.433727 3.870479 36 H 5.826135 5.203383 2.912030 2.183831 2.662874 37 H 9.667261 7.985403 6.581302 5.669855 6.774183 38 H 11.459786 9.910495 8.188056 7.323571 8.346725 39 H 13.599624 12.175463 10.260495 9.418779 10.327987 40 H 12.341205 11.502247 9.172476 8.397350 8.899920 41 H 9.906447 9.041961 6.746756 5.922044 6.466737 42 H 3.735411 3.332568 1.083584 2.172291 2.846590 43 H 4.123334 2.791412 1.088527 2.146697 3.470712 16 17 18 19 20 16 C 0.000000 17 C 1.383217 0.000000 18 C 2.426819 1.395005 0.000000 19 C 2.766457 2.370251 1.372861 0.000000 20 C 2.396520 2.732307 2.382478 1.360228 0.000000 21 C 3.540176 4.676340 4.974466 4.246738 2.979643 22 C 4.472483 5.646717 6.064589 5.451383 4.267680 23 C 6.403286 7.595965 8.191587 7.743791 6.631640 24 C 6.511707 7.599855 7.964667 7.351897 6.274556 25 C 7.810359 8.809218 9.052506 8.381434 7.380343 26 C 8.930991 9.965754 10.301872 9.698636 8.690057 27 C 10.150495 11.122303 11.366749 10.721607 9.768467 28 C 10.383728 11.254344 11.328012 10.592793 9.719232 29 C 9.443205 10.249889 10.209459 9.405232 8.572135 30 C 8.122267 8.986604 9.015257 8.227527 7.326576 31 C 11.740570 12.563001 12.574751 11.821490 10.999748 32 H 4.681332 4.777193 4.971350 4.923627 4.757697 33 H 4.033242 5.127072 6.056973 5.986680 5.063040 34 H 1.079101 2.123215 3.389754 3.843800 3.391025 35 H 3.388375 2.139210 1.084526 2.167361 3.379733 36 H 3.944283 4.863322 4.851978 3.891947 2.678764 37 H 7.254622 8.451219 9.125322 8.749275 7.655091 38 H 8.975679 10.078641 10.552839 10.035166 8.985258 39 H 11.031273 12.026980 12.331311 11.727443 10.763829 40 H 9.856135 10.565031 10.384193 9.518837 8.775196 41 H 7.454311 8.250879 8.166814 7.307626 6.443739 42 H 4.061335 5.011804 5.103530 4.177753 2.932276 43 H 4.392451 5.618052 6.104441 5.448474 4.159938 21 22 23 24 25 21 C 0.000000 22 C 1.382826 0.000000 23 C 3.793036 2.425034 0.000000 24 C 3.527406 2.222022 1.393115 0.000000 25 C 4.798575 3.597958 2.544307 1.468283 0.000000 26 C 6.015041 4.722030 3.012384 2.501616 1.397126 27 C 7.207961 5.974590 4.393093 3.767488 2.414540 28 C 7.398565 6.315926 5.202678 4.255386 2.787317 29 C 6.453389 5.531618 4.953049 3.747518 2.414461 30 C 5.091459 4.150598 3.779915 2.472142 1.397675 31 C 8.775957 7.728012 6.605692 5.683514 4.215462 32 H 6.484191 7.728417 9.833361 9.944572 11.271559 33 H 4.653199 5.332319 6.744769 7.321318 8.770742 34 H 3.867008 4.577252 6.213302 6.551026 7.915362 35 H 5.998911 7.045086 9.116415 8.856011 9.880032 36 H 1.080505 2.085884 4.455175 3.865676 4.915635 37 H 4.835817 3.483720 1.076972 2.223988 2.929047 38 H 6.196759 4.835500 2.706502 2.735155 2.157721 39 H 8.141761 6.862364 5.047390 4.641311 3.394984 40 H 6.931034 6.170200 5.894852 4.613006 3.395210 41 H 4.456868 3.756223 4.048089 2.657633 2.139977 42 H 2.695353 3.896861 6.108445 5.917586 7.108335 43 H 2.832605 3.576378 5.317495 5.502843 6.823001 26 27 28 29 30 26 C 0.000000 27 C 1.382035 0.000000 28 C 2.404001 1.397495 0.000000 29 C 2.783004 2.421319 1.397700 0.000000 30 C 2.410499 2.783389 2.404165 1.381727 0.000000 31 C 3.708796 2.445702 1.428146 2.448107 3.710288 32 H 12.435380 13.669019 13.850524 12.821038 11.501506 33 H 9.645801 10.994505 11.532415 10.818027 9.445477 34 H 8.921889 10.197384 10.571087 9.743366 8.401929 35 H 11.125242 12.142555 12.049070 10.913954 9.776229 36 H 6.239670 7.306165 7.292231 6.200659 4.906402 37 H 2.878592 4.208541 5.252178 5.286935 4.299236 38 H 1.080668 2.125146 3.377189 3.863582 3.396197 39 H 2.141969 1.080049 2.149792 3.398608 3.863415 40 H 3.863159 3.398522 2.149807 1.080178 2.141855 41 H 3.384334 3.863093 3.387746 2.141900 1.079801 42 H 8.305811 9.452743 9.564157 8.548787 7.265895 43 H 7.825856 9.078101 9.441938 8.634233 7.309183 31 32 33 34 35 31 C 0.000000 32 H 15.201166 0.000000 33 H 12.951883 4.152184 0.000000 34 H 11.955251 4.964252 3.560726 0.000000 35 H 13.251098 5.579641 7.024144 4.254083 0.000000 36 H 8.606783 6.629522 5.416629 4.505782 5.822570 37 H 6.582868 10.696237 7.375469 6.956324 10.033573 38 H 4.568866 12.464623 9.388434 8.837376 11.406378 39 H 2.663615 14.570581 11.724456 11.010638 13.108400 40 H 2.667043 13.135321 11.430811 10.256630 11.029498 41 H 4.586999 10.725046 8.990058 7.847389 8.914853 42 H 10.885325 4.574227 3.829846 4.517606 6.137535 43 H 10.816962 5.148439 2.784121 4.424753 7.181986 36 37 38 39 40 36 H 0.000000 37 H 5.529373 0.000000 38 H 6.592582 2.209894 0.000000 39 H 8.304798 4.652898 2.449318 0.000000 40 H 6.521689 6.307822 4.943704 4.288407 0.000000 41 H 4.095535 4.776704 4.284276 4.943136 2.476075 42 H 2.678932 7.081437 8.471511 10.381575 8.886888 43 H 3.385866 6.143138 7.773443 9.895064 9.165692 41 42 43 41 H 0.000000 42 H 6.528444 0.000000 43 H 6.793440 1.780319 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3366378 0.0584630 0.0557306 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.4821878835 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.4469419039 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-47478.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= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 741. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 1217 919. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 741. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2461 1715. Error on total polarization charges = 0.00602 SCF Done: E(RPW6B95D3) = -1756.79213802 A.U. after 5 cycles NFock= 5 Conv=0.35D-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 -0.000000583 -0.000000077 -0.000000169 2 9 -0.000000986 0.000001118 0.000000379 3 9 0.000000486 -0.000000140 0.000000044 4 8 -0.000000859 -0.000000082 -0.000000190 5 1 -0.000000909 0.000000216 -0.000000056 6 7 -0.000001389 -0.000000473 -0.000000557 7 7 -0.000000534 -0.000000545 -0.000000405 8 7 -0.000000720 -0.000000570 -0.000000463 9 7 0.000000357 -0.000000039 0.000000022 10 7 0.000002025 0.000000130 0.000000498 11 6 -0.000000879 -0.000000479 -0.000000442 12 6 -0.000001131 -0.000000530 -0.000000527 13 6 -0.000000405 -0.000000597 -0.000000386 14 6 -0.000000385 -0.000000102 -0.000000181 15 6 -0.000000292 0.000000158 0.000000088 16 6 -0.000000670 0.000000539 0.000000130 17 6 -0.000000630 0.000000839 0.000000298 18 6 -0.000000188 0.000000823 0.000000412 19 6 0.000000151 0.000000536 0.000000272 20 6 0.000000087 0.000000166 0.000000118 21 6 -0.000000004 -0.000000144 -0.000000092 22 6 -0.000000045 -0.000000080 -0.000000012 23 6 -0.000000232 -0.000000045 -0.000000108 24 6 0.000000236 -0.000000036 0.000000044 25 6 0.000000609 0.000000003 0.000000133 26 6 0.000000523 -0.000000015 0.000000087 27 6 0.000000866 0.000000039 0.000000210 28 6 0.000001344 0.000000066 0.000000329 29 6 0.000001450 0.000000083 0.000000372 30 6 0.000001092 0.000000035 0.000000245 31 6 0.000001726 0.000000097 0.000000418 32 1 -0.000000916 -0.000000448 -0.000000435 33 1 -0.000001391 -0.000000543 -0.000000585 34 1 -0.000001041 0.000000529 0.000000062 35 1 -0.000000133 0.000001095 0.000000560 36 1 0.000000359 -0.000000133 0.000000006 37 1 -0.000000422 -0.000000025 -0.000000110 38 1 0.000000153 -0.000000045 0.000000010 39 1 0.000000800 0.000000014 0.000000178 40 1 0.000001813 0.000000112 0.000000446 41 1 0.000001163 0.000000056 0.000000273 42 1 -0.000000018 -0.000000683 -0.000000375 43 1 -0.000000480 -0.000000824 -0.000000538 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002025 RMS 0.000000593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000074 RMS 0.000000015 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= -1.23D-11 DEPred=-2.21D-12 R= 5.55D+00 Trust test= 5.55D+00 RLast= 5.61D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 0 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 0 0 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00118 0.00374 0.00562 0.00670 0.01092 Eigenvalues --- 0.01192 0.01448 0.01524 0.01620 0.01842 Eigenvalues --- 0.01854 0.01887 0.01987 0.02093 0.02122 Eigenvalues --- 0.02124 0.02156 0.02182 0.02189 0.02216 Eigenvalues --- 0.02229 0.02235 0.02254 0.02260 0.02309 Eigenvalues --- 0.02316 0.02379 0.02430 0.02508 0.02523 Eigenvalues --- 0.02589 0.03442 0.04340 0.05220 0.05444 Eigenvalues --- 0.05612 0.06220 0.06337 0.07063 0.07480 Eigenvalues --- 0.08066 0.08121 0.09301 0.12795 0.13340 Eigenvalues --- 0.15384 0.15740 0.15838 0.15917 0.15987 Eigenvalues --- 0.16002 0.16007 0.16011 0.16043 0.16127 Eigenvalues --- 0.16250 0.16658 0.19948 0.21680 0.22053 Eigenvalues --- 0.22840 0.23067 0.23343 0.23425 0.23656 Eigenvalues --- 0.23944 0.24360 0.24790 0.24909 0.24939 Eigenvalues --- 0.25208 0.25849 0.25875 0.26305 0.26692 Eigenvalues --- 0.27597 0.31336 0.33003 0.34352 0.34673 Eigenvalues --- 0.34937 0.35396 0.35500 0.35800 0.35862 Eigenvalues --- 0.35884 0.35951 0.35999 0.36098 0.36286 Eigenvalues --- 0.36454 0.36566 0.37041 0.38380 0.39857 Eigenvalues --- 0.40607 0.41202 0.41747 0.42306 0.43012 Eigenvalues --- 0.43751 0.44637 0.45067 0.46122 0.46270 Eigenvalues --- 0.46810 0.47257 0.47452 0.47828 0.49460 Eigenvalues --- 0.49959 0.51695 0.52344 0.52817 0.53536 Eigenvalues --- 0.53623 0.54434 0.54755 0.56347 0.57064 Eigenvalues --- 0.60987 0.67491 1.28703 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 167 166 165 164 163 162 161 160 159 158 RFO step: Lambda=-2.89487663D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.17850229D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001482 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34424 -0.00000 0.00000 -0.00000 -0.00000 3.34424 R2 3.19374 -0.00000 0.00000 -0.00000 -0.00000 3.19374 R3 2.53761 0.00000 0.00000 0.00000 0.00000 2.53761 R4 2.57882 0.00000 0.00000 0.00000 0.00000 2.57882 R5 1.82276 0.00000 0.00000 0.00000 0.00000 1.82276 R6 2.66387 0.00000 0.00000 0.00000 0.00000 2.66387 R7 2.56532 -0.00000 0.00000 0.00000 0.00000 2.56532 R8 2.48643 0.00000 0.00000 0.00000 0.00000 2.48643 R9 2.55376 0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48837 -0.00000 0.00000 -0.00000 -0.00000 2.48837 R11 2.54294 0.00000 0.00000 -0.00000 -0.00000 2.54294 R12 2.71707 0.00000 0.00000 0.00000 0.00000 2.71707 R13 2.52435 -0.00000 0.00000 -0.00000 -0.00000 2.52435 R14 2.53347 0.00000 0.00000 0.00000 0.00000 2.53347 R15 2.18966 -0.00000 0.00000 -0.00000 -0.00000 2.18966 R16 2.03527 0.00000 0.00000 0.00000 0.00000 2.03527 R17 2.03345 0.00000 0.00000 0.00000 0.00000 2.03345 R18 2.91675 -0.00000 0.00000 -0.00000 -0.00000 2.91675 R19 2.04768 0.00000 0.00000 0.00000 0.00000 2.04768 R20 2.05702 0.00000 0.00000 0.00000 0.00000 2.05702 R21 2.95420 -0.00000 0.00000 -0.00000 -0.00000 2.95420 R22 2.77511 -0.00000 0.00000 -0.00000 -0.00000 2.77511 R23 2.63483 -0.00000 0.00000 -0.00000 -0.00000 2.63483 R24 2.62753 -0.00000 0.00000 0.00000 0.00000 2.62753 R25 2.61390 0.00000 0.00000 -0.00000 -0.00000 2.61390 R26 2.03921 0.00000 0.00000 0.00000 0.00000 2.03921 R27 2.63618 -0.00000 0.00000 0.00000 0.00000 2.63618 R28 2.59433 -0.00000 0.00000 0.00000 0.00000 2.59433 R29 2.04946 -0.00000 0.00000 0.00000 0.00000 2.04946 R30 2.57046 0.00000 0.00000 0.00000 0.00000 2.57046 R31 2.61316 -0.00000 0.00000 0.00000 0.00000 2.61316 R32 2.04186 0.00000 0.00000 0.00000 0.00000 2.04186 R33 2.63261 0.00000 0.00000 0.00000 0.00000 2.63261 R34 2.03518 -0.00000 0.00000 -0.00000 -0.00000 2.03518 R35 2.77465 -0.00000 0.00000 0.00000 0.00000 2.77465 R36 2.64018 -0.00000 0.00000 0.00000 0.00000 2.64018 R37 2.64122 -0.00000 0.00000 0.00000 0.00000 2.64122 R38 2.61167 0.00000 0.00000 0.00000 0.00000 2.61167 R39 2.04217 -0.00000 0.00000 -0.00000 -0.00000 2.04217 R40 2.64088 -0.00000 0.00000 -0.00000 -0.00000 2.64088 R41 2.04100 0.00000 0.00000 0.00000 0.00000 2.04100 R42 2.64127 -0.00000 0.00000 -0.00000 -0.00000 2.64127 R43 2.69881 -0.00000 0.00000 -0.00000 -0.00000 2.69881 R44 2.61109 0.00000 0.00000 0.00000 0.00000 2.61109 R45 2.04124 0.00000 0.00000 -0.00000 -0.00000 2.04124 R46 2.04053 0.00000 0.00000 -0.00000 -0.00000 2.04053 A1 1.55286 -0.00000 0.00000 -0.00000 -0.00000 1.55286 A2 1.89948 0.00000 0.00000 0.00000 0.00000 1.89948 A3 1.78828 -0.00000 0.00000 -0.00000 -0.00000 1.78828 A4 1.78391 0.00000 0.00000 0.00000 0.00000 1.78391 A5 1.91521 -0.00000 0.00000 0.00000 0.00000 1.91521 A6 2.10281 -0.00000 0.00000 -0.00000 -0.00000 2.10281 A7 2.25650 0.00000 0.00000 0.00000 0.00000 2.25650 A8 1.95894 -0.00000 0.00000 0.00000 0.00000 1.95894 A9 2.01197 0.00000 0.00000 0.00000 0.00000 2.01197 A10 2.15007 -0.00000 0.00000 -0.00000 -0.00000 2.15007 A11 2.12112 0.00000 0.00000 0.00000 0.00000 2.12112 A12 1.92524 0.00000 0.00000 0.00000 0.00000 1.92524 A13 2.21875 0.00000 0.00000 0.00000 0.00000 2.21875 A14 2.13919 -0.00000 0.00000 -0.00000 -0.00000 2.13919 A15 1.93450 0.00000 0.00000 0.00000 0.00000 1.93450 A16 1.87756 -0.00000 0.00000 -0.00000 -0.00000 1.87756 A17 1.91910 -0.00000 0.00000 0.00000 0.00000 1.91910 A18 1.92570 -0.00000 0.00000 -0.00000 -0.00000 1.92570 A19 1.88581 -0.00000 0.00000 0.00000 0.00000 1.88581 A20 1.92151 0.00000 0.00000 -0.00000 -0.00000 1.92151 A21 1.83263 0.00000 0.00000 0.00000 0.00000 1.83263 A22 1.94308 0.00000 0.00000 0.00000 0.00000 1.94308 A23 1.95931 -0.00000 0.00000 -0.00000 -0.00000 1.95931 A24 1.91532 -0.00000 0.00000 0.00000 0.00000 1.91532 A25 1.97051 0.00000 0.00000 0.00000 0.00000 1.97051 A26 1.84494 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 2.01020 A46 1.96628 0.00000 0.00000 0.00000 0.00000 1.96628 A47 2.19193 -0.00000 0.00000 -0.00000 -0.00000 2.19193 A48 2.12377 0.00000 0.00000 0.00000 0.00000 2.12377 A49 1.94758 0.00000 0.00000 0.00000 0.00000 1.94758 A50 2.10236 -0.00000 0.00000 -0.00000 -0.00000 2.10236 A51 2.23321 0.00000 0.00000 0.00000 0.00000 2.23321 A52 1.99908 -0.00000 0.00000 -0.00000 -0.00000 1.99908 A53 2.09328 -0.00000 0.00000 -0.00000 -0.00000 2.09328 A54 2.19076 0.00000 0.00000 0.00000 0.00000 2.19076 A55 2.12246 -0.00000 0.00000 0.00000 0.00000 2.12246 A56 2.08037 -0.00000 0.00000 -0.00000 -0.00000 2.08037 A57 2.08036 0.00000 0.00000 -0.00000 -0.00000 2.08036 A58 2.10554 -0.00000 0.00000 0.00000 0.00000 2.10554 A59 2.10442 0.00000 0.00000 0.00000 0.00000 2.10442 A60 2.07321 -0.00000 0.00000 -0.00000 -0.00000 2.07321 A61 2.08986 0.00000 0.00000 0.00000 0.00000 2.08986 A62 2.10170 -0.00000 0.00000 -0.00000 -0.00000 2.10170 A63 2.09162 -0.00000 0.00000 0.00000 0.00000 2.09162 A64 2.09527 0.00000 0.00000 -0.00000 -0.00000 2.09527 A65 2.09238 -0.00000 0.00000 0.00000 0.00000 2.09238 A66 2.09554 0.00000 0.00000 0.00000 0.00000 2.09554 A67 2.09022 -0.00000 0.00000 0.00000 0.00000 2.09022 A68 2.09117 0.00000 0.00000 0.00000 0.00000 2.09117 A69 2.10179 -0.00000 0.00000 -0.00000 -0.00000 2.10179 A70 2.10512 -0.00000 0.00000 0.00000 0.00000 2.10512 A71 2.07568 0.00000 0.00000 -0.00000 -0.00000 2.07568 A72 2.10239 -0.00000 0.00000 -0.00000 -0.00000 2.10239 A73 3.14039 0.00000 0.00000 0.00000 0.00000 3.14039 A74 3.14133 -0.00000 0.00000 0.00000 0.00000 3.14133 D1 -0.00331 0.00000 0.00000 0.00000 0.00000 -0.00331 D2 3.08612 0.00000 0.00000 0.00000 0.00000 3.08612 D3 -0.00231 -0.00000 0.00000 0.00000 0.00000 -0.00231 D4 3.13036 -0.00000 0.00000 0.00000 0.00000 3.13036 D5 -2.86311 -0.00000 0.00000 -0.00000 -0.00000 -2.86312 D6 -0.79163 -0.00000 0.00000 -0.00000 -0.00000 -0.79163 D7 1.27285 -0.00000 0.00000 -0.00000 -0.00000 1.27285 D8 0.00409 -0.00000 0.00000 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0.00822 D27 -3.08352 -0.00000 0.00000 -0.00000 -0.00000 -3.08352 D28 -0.01022 0.00000 0.00000 0.00000 0.00000 -0.01022 D29 -3.14069 0.00000 0.00000 -0.00000 -0.00000 -3.14069 D30 1.21083 0.00000 0.00000 0.00000 0.00000 1.21083 D31 -0.87924 0.00000 0.00000 0.00000 0.00000 -0.87924 D32 -2.93236 -0.00000 0.00000 0.00000 0.00000 -2.93236 D33 -2.99446 0.00000 0.00000 0.00000 0.00000 -2.99446 D34 1.19865 -0.00000 0.00000 0.00000 0.00000 1.19865 D35 -0.85447 -0.00000 0.00000 0.00000 0.00000 -0.85447 D36 -0.89297 0.00000 0.00000 0.00000 0.00000 -0.89297 D37 -2.98304 -0.00000 0.00000 0.00000 0.00000 -2.98304 D38 1.24702 -0.00000 0.00000 0.00000 0.00000 1.24702 D39 -0.07081 -0.00000 0.00000 0.00000 0.00000 -0.07081 D40 -3.11477 -0.00000 0.00000 0.00000 0.00000 -3.11477 D41 1.95042 0.00000 0.00000 0.00000 0.00000 1.95042 D42 -1.09354 0.00000 0.00000 0.00000 0.00000 -1.09354 D43 -2.20289 0.00000 0.00000 0.00000 0.00000 -2.20289 D44 1.03634 0.00000 0.00000 0.00000 0.00000 1.03634 D45 0.08882 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0.00000 0.00000 0.00000 -3.10264 D64 0.10828 0.00000 0.00000 0.00000 0.00000 0.10828 D65 0.10687 0.00000 0.00000 0.00000 0.00000 0.10687 D66 -2.96539 0.00000 0.00000 0.00000 0.00000 -2.96539 D67 -0.04617 -0.00000 0.00000 -0.00000 -0.00000 -0.04617 D68 3.02264 -0.00000 0.00000 -0.00000 -0.00000 3.02264 D69 3.03001 -0.00000 0.00000 -0.00000 -0.00000 3.03001 D70 -0.05150 0.00000 0.00000 -0.00000 -0.00000 -0.05150 D71 0.09394 -0.00000 0.00000 -0.00000 -0.00000 0.09394 D72 -3.10423 -0.00000 0.00000 0.00000 0.00000 -3.10423 D73 -3.07043 -0.00000 0.00000 -0.00000 -0.00000 -3.07043 D74 0.01459 -0.00000 0.00000 0.00000 0.00000 0.01459 D75 0.00763 0.00000 0.00000 -0.00000 -0.00000 0.00762 D76 3.13737 0.00000 0.00000 0.00000 0.00000 3.13738 D77 -3.12421 -0.00000 0.00000 -0.00000 -0.00000 -3.12421 D78 0.00554 -0.00000 0.00000 -0.00000 -0.00000 0.00554 D79 -3.06105 -0.00000 0.00000 -0.00002 -0.00002 -3.06107 D80 0.08039 -0.00000 0.00000 -0.00002 -0.00002 0.08037 D81 0.09297 -0.00000 0.00000 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0.00142 D100 -3.14100 0.00000 0.00000 -0.00000 -0.00000 -3.14100 D101 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D102 -0.00054 0.00000 0.00000 0.00000 0.00000 -0.00054 D103 0.00073 -0.00000 0.00000 -0.00000 -0.00000 0.00073 D104 3.14114 0.00000 0.00000 -0.00000 -0.00000 3.14114 D105 -3.14003 -0.00000 0.00000 -0.00000 -0.00000 -3.14003 D106 0.00038 0.00000 0.00000 -0.00000 -0.00000 0.00038 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=-1.744222D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230424 5.330084 7.763597 2 9 0 -0.203582 7.355428 1.467819 3 9 0 3.054933 10.102380 4.835539 4 8 0 2.795746 5.892482 5.092401 5 1 0 1.848586 5.713661 5.056491 6 7 0 4.825375 6.250013 1.486282 7 7 0 4.794778 8.246447 2.543002 8 7 0 4.713263 7.233243 3.433529 9 7 0 1.924307 7.702738 8.770838 10 7 0 -0.168176 9.200036 15.905341 11 6 0 4.864256 7.603940 1.395707 12 6 0 4.719670 6.055154 2.783236 13 6 0 4.478087 7.503270 4.826038 14 6 0 2.992693 7.285280 5.184378 15 6 0 2.086294 8.055939 4.170265 16 6 0 1.291248 7.347092 3.270551 17 6 0 0.557313 8.048031 2.330703 18 6 0 0.529598 9.442642 2.312422 19 6 0 1.357715 10.111254 3.179560 20 6 0 2.140999 9.441472 4.067297 21 6 0 2.641613 7.810411 6.510102 22 6 0 2.259318 7.094469 7.629693 23 6 0 1.765550 5.490817 9.380487 24 6 0 1.654980 6.829082 9.751420 25 6 0 1.266452 7.316553 11.080808 26 6 0 1.070454 6.442317 12.152841 27 6 0 0.701231 6.922705 13.394985 28 6 0 0.523252 8.296112 13.582259 29 6 0 0.719719 9.179047 12.516712 30 6 0 1.088513 8.688658 11.278697 31 6 0 0.141665 8.795878 14.864533 32 1 0 4.952239 8.129955 0.460008 33 1 0 4.647786 5.110996 3.294407 34 1 0 1.281011 6.268621 3.235138 35 1 0 -0.185324 9.941261 1.667083 36 1 0 2.660964 8.883477 6.635186 37 1 0 1.585630 4.618594 9.986065 38 1 0 1.211399 5.378265 12.027258 39 1 0 0.551796 6.243775 14.221562 40 1 0 0.581639 10.239933 12.665842 41 1 0 1.242862 9.360577 10.447629 42 1 0 4.763424 8.531821 5.012634 43 1 0 5.075301 6.832096 5.440655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.047214 0.000000 3 F 5.659342 5.431870 0.000000 4 O 2.787681 4.926843 4.225684 0.000000 5 H 2.760680 4.448074 4.556858 0.964561 0.000000 6 N 6.854541 5.149048 5.403029 4.153471 4.679246 7 N 6.506589 5.189753 3.424511 4.004587 4.627384 8 N 5.341909 5.296631 3.598282 2.868165 3.626225 9 N 2.595714 7.614632 4.745858 4.191340 4.214088 10 N 9.328333 14.554926 11.564738 11.689500 11.572367 11 C 7.256550 5.074439 4.620422 4.568738 5.105757 12 C 5.614808 5.259225 4.833563 3.010015 3.677966 13 C 4.289986 5.763464 2.963246 2.344325 3.189057 14 C 3.325090 4.902439 2.839298 1.409658 1.948159 15 C 4.512549 3.610743 2.359825 2.456462 2.515585 16 C 5.013765 2.341886 3.626484 2.774625 2.483607 17 C 6.301022 1.342844 4.090558 4.157398 3.813999 18 C 7.037134 2.367988 3.630247 5.046519 4.814036 19 C 6.680914 3.600317 2.371265 4.850251 4.806522 20 C 5.529389 4.075037 1.364651 3.751648 3.867892 21 C 2.809333 5.807475 2.868469 2.389997 2.671748 22 C 1.769695 6.640984 4.181845 2.858387 2.949017 23 C 1.690052 8.364483 6.601937 4.428354 4.330531 24 C 2.555302 8.505842 6.069615 4.887230 4.829493 25 C 3.984870 9.724818 7.068442 6.342534 6.261034 26 C 4.674190 10.799382 8.418856 7.288948 7.175975 27 C 6.048752 11.969262 9.429441 8.624456 8.503452 28 C 6.750450 12.172626 9.283163 9.111495 9.006347 29 C 6.299908 11.236374 8.081224 8.380441 8.302899 30 C 4.993988 9.985006 6.883291 7.000250 6.938600 31 C 8.173000 13.478355 10.524960 10.534154 10.421676 32 H 8.281907 5.310185 5.160960 5.578156 6.049694 33 H 5.085794 5.648864 5.461335 2.696953 3.362092 34 H 4.721142 2.551192 4.517277 2.425970 1.986819 35 H 8.016625 2.593563 4.534792 6.083765 5.787700 36 H 3.753036 6.102642 2.208996 3.368145 3.633176 37 H 2.421021 9.124257 7.665421 5.199530 5.056582 38 H 4.384009 10.835733 8.799813 7.132097 7.007859 39 H 6.734830 12.824365 10.452366 9.407459 9.271527 40 H 7.131417 11.590197 8.212779 9.008862 8.943965 41 H 4.942082 9.313958 5.943856 6.566399 6.536916 42 H 4.922907 6.214561 2.327436 3.293059 4.054656 43 H 3.968051 6.627511 3.891376 2.490086 3.436593 6 7 8 9 10 6 N 0.000000 7 N 2.259058 0.000000 8 N 2.184281 1.351394 0.000000 9 N 7.974419 6.879038 6.040328 0.000000 10 N 15.541797 14.286089 13.536720 7.584294 0.000000 11 C 1.357510 1.316787 2.076760 7.940127 15.440284 12 C 1.315764 2.205701 1.345666 6.810284 14.351688 13 C 3.584025 2.421747 1.437812 4.703511 12.133331 14 C 4.255163 3.338894 2.455308 3.765424 11.340037 15 C 4.238833 3.165464 2.849662 4.616954 12.004316 16 C 4.108194 3.689565 3.427785 5.548009 12.853063 17 C 4.707683 4.247417 4.376303 6.592665 13.642736 18 C 5.415634 4.435742 4.862239 6.832541 13.612979 19 C 5.459033 3.961832 4.427996 6.114276 12.849287 20 C 4.904378 3.285438 3.448837 5.019307 12.063576 21 C 5.695825 4.534769 3.753685 2.374247 9.904367 22 C 6.711129 5.799140 4.863012 1.335828 8.877640 23 C 8.500435 7.970002 6.862315 2.299885 7.750569 24 C 8.871259 7.989276 7.030802 1.340654 6.842227 25 C 10.288750 9.284822 8.388582 2.432668 5.374177 26 C 11.309815 10.463006 9.482722 3.708864 4.818763 27 C 12.620550 11.673686 10.743530 4.846349 3.499141 28 C 13.000286 11.836959 11.030983 5.046268 2.586864 29 C 12.128728 10.814376 10.111318 4.202629 3.503085 30 C 10.761158 9.499701 8.763772 2.821338 4.821474 31 C 14.401256 13.182316 12.410043 6.442506 1.158718 32 H 2.145581 2.092183 3.114969 8.855551 16.307116 33 H 2.144345 3.227579 2.127810 6.642722 14.104942 34 H 3.952387 4.091138 3.570743 5.754520 13.085388 35 H 6.226163 5.333015 5.869399 7.741115 14.257549 36 H 6.175032 4.658856 4.145576 2.549082 9.697423 37 H 9.241417 8.880267 7.717137 3.332180 7.687865 38 H 11.177341 10.536517 9.463412 4.063950 5.616822 39 H 13.433201 12.585800 11.605107 5.807129 3.477492 40 H 12.606003 11.144344 10.552065 4.838509 3.483958 41 H 10.139811 8.737307 8.109675 2.454470 5.639452 42 H 4.200672 2.486263 2.045090 4.782475 11.975736 43 H 4.004790 3.236583 2.078591 4.666573 11.941979 11 12 13 14 15 11 C 0.000000 12 C 2.084437 0.000000 13 C 3.453467 2.515639 0.000000 14 C 4.237725 3.203302 1.543477 0.000000 15 C 3.952157 3.586316 2.540896 1.563297 0.000000 16 C 4.043192 3.696033 3.549630 2.561537 1.394291 17 C 4.429582 4.636979 4.679309 3.828358 2.392036 18 C 4.796921 5.408645 5.066556 4.355362 2.792459 19 C 4.665253 5.283158 4.387390 3.831263 2.395129 20 C 4.234388 4.445842 3.129584 2.573405 1.390431 21 C 5.580305 4.613976 2.510586 1.468524 2.417333 22 C 6.775532 5.533683 3.598684 2.560042 3.594718 23 C 8.821790 7.250450 5.670170 4.725814 5.816283 24 C 8.984308 7.651593 5.716978 4.780739 5.730663 25 C 10.335761 9.075546 7.033605 6.144004 6.998174 26 C 11.465524 10.062613 8.149823 7.277711 8.207145 27 C 12.719179 11.380233 9.382352 8.532077 9.396706 28 C 12.955132 11.800454 9.640576 8.811602 9.543920 29 C 11.972255 10.977197 8.722386 7.906699 8.531827 30 C 10.635146 9.606951 7.384522 6.537285 7.205949 31 C 14.322460 13.207098 11.011211 10.203709 10.894790 32 H 1.077018 3.123504 4.436190 5.183914 4.688830 33 H 3.141129 1.076057 2.845640 3.322474 4.000132 34 H 4.243374 3.474789 3.778441 2.786214 2.171969 35 H 5.570904 6.356618 6.137605 5.433727 3.870479 36 H 5.826135 5.203383 2.912030 2.183832 2.662874 37 H 9.667261 7.985403 6.581302 5.669854 6.774182 38 H 11.459793 9.910504 8.188068 7.323574 8.346719 39 H 13.599629 12.175469 10.260504 9.418780 10.327981 40 H 12.341199 11.502242 9.172466 8.397348 8.899923 41 H 9.906440 9.041954 6.746744 5.922042 6.466743 42 H 3.735410 3.332568 1.083584 2.172291 2.846590 43 H 4.123334 2.791412 1.088527 2.146697 3.470712 16 17 18 19 20 16 C 0.000000 17 C 1.383217 0.000000 18 C 2.426819 1.395005 0.000000 19 C 2.766458 2.370251 1.372861 0.000000 20 C 2.396520 2.732306 2.382478 1.360228 0.000000 21 C 3.540175 4.676339 4.974465 4.246738 2.979642 22 C 4.472482 5.646715 6.064587 5.451382 4.267679 23 C 6.403284 7.595962 8.191584 7.743789 6.631639 24 C 6.511704 7.599852 7.964664 7.351895 6.274556 25 C 7.810356 8.809216 9.052503 8.381433 7.380342 26 C 8.930983 9.965743 10.301861 9.698629 8.690053 27 C 10.150487 11.122293 11.366739 10.721601 9.768464 28 C 10.383726 11.254342 11.328009 10.592791 9.719231 29 C 9.443209 10.249895 10.209464 9.405236 8.572136 30 C 8.122272 8.986611 9.015263 8.227531 7.326578 31 C 11.740568 12.562998 12.574748 11.821489 10.999747 32 H 4.681334 4.777195 4.971351 4.923628 4.757697 33 H 4.033242 5.127073 6.056973 5.986680 5.063039 34 H 1.079101 2.123215 3.389754 3.843801 3.391025 35 H 3.388375 2.139210 1.084526 2.167361 3.379733 36 H 3.944283 4.863321 4.851977 3.891946 2.678764 37 H 7.254619 8.451216 9.125319 8.749273 7.655090 38 H 8.975666 10.078624 10.552822 10.035156 8.985254 39 H 11.031262 12.026965 12.331296 11.727434 10.763825 40 H 9.856143 10.565042 10.384204 9.518844 8.775199 41 H 7.454322 8.250893 8.166828 7.307636 6.443744 42 H 4.061336 5.011804 5.103530 4.177753 2.932276 43 H 4.392451 5.618053 6.104441 5.448474 4.159938 21 22 23 24 25 21 C 0.000000 22 C 1.382826 0.000000 23 C 3.793035 2.425034 0.000000 24 C 3.527406 2.222022 1.393115 0.000000 25 C 4.798575 3.597958 2.544308 1.468283 0.000000 26 C 6.015042 4.722031 3.012384 2.501616 1.397126 27 C 7.207962 5.974591 4.393093 3.767489 2.414540 28 C 7.398565 6.315926 5.202679 4.255386 2.787317 29 C 6.453387 5.531617 4.953050 3.747518 2.414461 30 C 5.091457 4.150598 3.779917 2.472142 1.397675 31 C 8.775956 7.728012 6.605693 5.683514 4.215462 32 H 6.484191 7.728417 9.833361 9.944573 11.271559 33 H 4.653199 5.332320 6.744770 7.321319 8.770743 34 H 3.867007 4.577250 6.213299 6.551023 7.915360 35 H 5.998910 7.045084 9.116412 8.856008 9.880029 36 H 1.080505 2.085884 4.455175 3.865677 4.915635 37 H 4.835817 3.483720 1.076972 2.223989 2.929048 38 H 6.196762 4.835501 2.706501 2.735155 2.157721 39 H 8.141763 6.862365 5.047390 4.641311 3.394985 40 H 6.931032 6.170198 5.894854 4.613006 3.395210 41 H 4.456864 3.756221 4.048090 2.657633 2.139977 42 H 2.695353 3.896861 6.108445 5.917587 7.108335 43 H 2.832606 3.576379 5.317496 5.502845 6.823002 26 27 28 29 30 26 C 0.000000 27 C 1.382035 0.000000 28 C 2.404001 1.397495 0.000000 29 C 2.783004 2.421319 1.397700 0.000000 30 C 2.410499 2.783389 2.404165 1.381727 0.000000 31 C 3.708796 2.445702 1.428146 2.448107 3.710288 32 H 12.435383 13.669022 13.850524 12.821035 11.501503 33 H 9.645806 10.994510 11.532416 10.818024 9.445474 34 H 8.921880 10.197375 10.571084 9.743369 8.401933 35 H 11.125229 12.142543 12.049067 10.913960 9.776236 36 H 6.239672 7.306166 7.292231 6.200657 4.906399 37 H 2.878592 4.208542 5.252180 5.286938 4.299238 38 H 1.080668 2.125146 3.377189 3.863581 3.396197 39 H 2.141969 1.080049 2.149792 3.398608 3.863415 40 H 3.863159 3.398522 2.149807 1.080178 2.141855 41 H 3.384334 3.863093 3.387746 2.141899 1.079801 42 H 8.305819 9.452750 9.564157 8.548780 7.265887 43 H 7.825866 9.078109 9.441939 8.634226 7.309175 31 32 33 34 35 31 C 0.000000 32 H 15.201165 0.000000 33 H 12.951883 4.152184 0.000000 34 H 11.955249 4.964255 3.560727 0.000000 35 H 13.251095 5.579643 7.024144 4.254083 0.000000 36 H 8.606782 6.629522 5.416629 4.505782 5.822569 37 H 6.582870 10.696237 7.375469 6.956321 10.033570 38 H 4.568866 12.464629 9.388443 8.837362 11.406358 39 H 2.663615 14.570585 11.724463 11.010626 13.108382 40 H 2.667043 13.135316 11.430806 10.256638 11.029512 41 H 4.586999 10.725040 8.990052 7.847400 8.914870 42 H 10.885325 4.574227 3.829846 4.517607 6.137535 43 H 10.816963 5.148439 2.784122 4.424754 7.181986 36 37 38 39 40 36 H 0.000000 37 H 5.529373 0.000000 38 H 6.592586 2.209891 0.000000 39 H 8.304801 4.652898 2.449317 0.000000 40 H 6.521685 6.307825 4.943704 4.288407 0.000000 41 H 4.095530 4.776707 4.284276 4.943136 2.476075 42 H 2.678932 7.081437 8.471526 10.381586 8.886876 43 H 3.385866 6.143139 7.773462 9.895077 9.165679 41 42 43 41 H 0.000000 42 H 6.528428 0.000000 43 H 6.793423 1.780319 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3366377 0.0584630 0.0557307 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.4822600274 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.4470140479 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-47478.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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 616. Iteration 1 A*A^-1 deviation from orthogonality is 2.74D-15 for 1691 217. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 616. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3114 471. Error on total polarization charges = 0.00602 SCF Done: E(RPW6B95D3) = -1756.79213802 A.U. after 5 cycles NFock= 5 Conv=0.55D-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 -0.000000565 -0.000000080 -0.000000161 2 9 -0.000000993 0.000001122 0.000000385 3 9 0.000000412 -0.000000147 -0.000000002 4 8 -0.000000829 -0.000000074 -0.000000251 5 1 -0.000000905 0.000000235 -0.000000089 6 7 -0.000001292 -0.000000480 -0.000000521 7 7 -0.000000519 -0.000000530 -0.000000392 8 7 -0.000000676 -0.000000576 -0.000000442 9 7 0.000000341 -0.000000059 0.000000074 10 7 0.000002024 0.000000130 0.000000506 11 6 -0.000000962 -0.000000489 -0.000000462 12 6 -0.000001226 -0.000000533 -0.000000542 13 6 -0.000000354 -0.000000590 -0.000000403 14 6 -0.000000387 -0.000000189 -0.000000149 15 6 -0.000000327 0.000000259 0.000000014 16 6 -0.000000709 0.000000509 0.000000127 17 6 -0.000000620 0.000000800 0.000000303 18 6 -0.000000181 0.000000839 0.000000391 19 6 0.000000198 0.000000480 0.000000345 20 6 0.000000129 0.000000239 0.000000135 21 6 0.000000007 -0.000000101 -0.000000040 22 6 -0.000000027 -0.000000084 -0.000000082 23 6 -0.000000266 -0.000000033 -0.000000044 24 6 0.000000238 -0.000000031 0.000000026 25 6 0.000000622 0.000000001 0.000000130 26 6 0.000000515 -0.000000003 0.000000122 27 6 0.000000893 0.000000010 0.000000192 28 6 0.000001349 0.000000070 0.000000320 29 6 0.000001445 0.000000072 0.000000331 30 6 0.000001076 0.000000052 0.000000265 31 6 0.000001717 0.000000105 0.000000424 32 1 -0.000000911 -0.000000446 -0.000000431 33 1 -0.000001397 -0.000000543 -0.000000587 34 1 -0.000001033 0.000000528 0.000000057 35 1 -0.000000140 0.000001107 0.000000549 36 1 0.000000369 -0.000000144 0.000000003 37 1 -0.000000428 -0.000000025 -0.000000101 38 1 0.000000165 -0.000000045 0.000000011 39 1 0.000000806 0.000000017 0.000000181 40 1 0.000001805 0.000000111 0.000000446 41 1 0.000001151 0.000000048 0.000000277 42 1 -0.000000021 -0.000000708 -0.000000371 43 1 -0.000000495 -0.000000825 -0.000000544 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002024 RMS 0.000000593 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 0.000000014 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= -2.73D-12 DEPred=-1.74D-12 R= 1.56D+00 Trust test= 1.56D+00 RLast= 4.96D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 0 0 0 0 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 0 0 0 0 0 -1 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00118 0.00374 0.00562 0.00670 0.01092 Eigenvalues --- 0.01192 0.01448 0.01524 0.01620 0.01842 Eigenvalues --- 0.01854 0.01887 0.01987 0.02093 0.02122 Eigenvalues --- 0.02124 0.02156 0.02182 0.02189 0.02216 Eigenvalues --- 0.02229 0.02235 0.02254 0.02260 0.02309 Eigenvalues --- 0.02316 0.02379 0.02430 0.02508 0.02523 Eigenvalues --- 0.02589 0.03442 0.04340 0.05220 0.05444 Eigenvalues --- 0.05612 0.06220 0.06337 0.07063 0.07480 Eigenvalues --- 0.08066 0.08121 0.09301 0.12795 0.13340 Eigenvalues --- 0.15384 0.15740 0.15838 0.15917 0.15987 Eigenvalues --- 0.16002 0.16007 0.16011 0.16043 0.16127 Eigenvalues --- 0.16250 0.16658 0.19948 0.21680 0.22053 Eigenvalues --- 0.22840 0.23067 0.23343 0.23425 0.23656 Eigenvalues --- 0.23944 0.24360 0.24790 0.24909 0.24939 Eigenvalues --- 0.25208 0.25849 0.25875 0.26305 0.26692 Eigenvalues --- 0.27597 0.31336 0.33003 0.34352 0.34673 Eigenvalues --- 0.34937 0.35396 0.35500 0.35800 0.35862 Eigenvalues --- 0.35884 0.35951 0.35999 0.36098 0.36286 Eigenvalues --- 0.36454 0.36566 0.37041 0.38380 0.39857 Eigenvalues --- 0.40607 0.41202 0.41747 0.42306 0.43012 Eigenvalues --- 0.43751 0.44637 0.45067 0.46122 0.46270 Eigenvalues --- 0.46810 0.47257 0.47452 0.47828 0.49460 Eigenvalues --- 0.49959 0.51695 0.52344 0.52817 0.53536 Eigenvalues --- 0.53623 0.54434 0.54755 0.56347 0.57064 Eigenvalues --- 0.60987 0.67491 1.28703 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 168 167 166 165 164 163 162 161 160 159 RFO step: Lambda=-2.67683250D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.17850229D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001485 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34424 0.00000 0.00000 0.00000 0.00000 3.34424 R2 3.19374 0.00000 0.00000 0.00000 0.00000 3.19374 R3 2.53761 -0.00000 0.00000 -0.00000 -0.00000 2.53761 R4 2.57882 -0.00000 0.00000 -0.00000 -0.00000 2.57882 R5 1.82276 -0.00000 0.00000 -0.00000 -0.00000 1.82276 R6 2.66387 -0.00000 0.00000 -0.00000 -0.00000 2.66387 R7 2.56532 0.00000 0.00000 -0.00000 -0.00000 2.56532 R8 2.48643 -0.00000 0.00000 -0.00000 -0.00000 2.48643 R9 2.55376 -0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48837 0.00000 0.00000 0.00000 0.00000 2.48837 R11 2.54294 -0.00000 0.00000 0.00000 0.00000 2.54294 R12 2.71707 -0.00000 0.00000 -0.00000 -0.00000 2.71707 R13 2.52435 0.00000 0.00000 0.00000 0.00000 2.52435 R14 2.53347 -0.00000 0.00000 -0.00000 -0.00000 2.53347 R15 2.18966 0.00000 0.00000 0.00000 0.00000 2.18966 R16 2.03527 -0.00000 0.00000 -0.00000 -0.00000 2.03527 R17 2.03345 -0.00000 0.00000 -0.00000 -0.00000 2.03345 R18 2.91675 -0.00000 0.00000 0.00000 0.00000 2.91675 R19 2.04768 -0.00000 0.00000 -0.00000 -0.00000 2.04768 R20 2.05702 -0.00000 0.00000 -0.00000 -0.00000 2.05702 R21 2.95420 0.00000 0.00000 0.00000 0.00000 2.95420 R22 2.77511 0.00000 0.00000 0.00000 0.00000 2.77511 R23 2.63483 0.00000 0.00000 0.00000 0.00000 2.63483 R24 2.62753 0.00000 0.00000 -0.00000 -0.00000 2.62753 R25 2.61390 -0.00000 0.00000 0.00000 0.00000 2.61390 R26 2.03921 0.00000 0.00000 0.00000 0.00000 2.03921 R27 2.63618 0.00000 0.00000 -0.00000 -0.00000 2.63618 R28 2.59433 0.00000 0.00000 -0.00000 -0.00000 2.59433 R29 2.04946 0.00000 0.00000 0.00000 0.00000 2.04946 R30 2.57046 -0.00000 0.00000 -0.00000 -0.00000 2.57046 R31 2.61316 0.00000 0.00000 0.00000 0.00000 2.61316 R32 2.04186 -0.00000 0.00000 -0.00000 -0.00000 2.04186 R33 2.63261 -0.00000 0.00000 -0.00000 -0.00000 2.63261 R34 2.03518 0.00000 0.00000 0.00000 0.00000 2.03518 R35 2.77465 -0.00000 0.00000 -0.00000 -0.00000 2.77465 R36 2.64018 0.00000 0.00000 -0.00000 -0.00000 2.64018 R37 2.64122 -0.00000 0.00000 -0.00000 -0.00000 2.64122 R38 2.61167 -0.00000 0.00000 -0.00000 -0.00000 2.61167 R39 2.04217 0.00000 0.00000 0.00000 0.00000 2.04217 R40 2.64088 0.00000 0.00000 0.00000 0.00000 2.64088 R41 2.04100 -0.00000 0.00000 -0.00000 -0.00000 2.04100 R42 2.64127 0.00000 0.00000 0.00000 0.00000 2.64127 R43 2.69881 0.00000 0.00000 0.00000 0.00000 2.69881 R44 2.61109 -0.00000 0.00000 -0.00000 -0.00000 2.61109 R45 2.04124 -0.00000 0.00000 0.00000 0.00000 2.04124 R46 2.04053 -0.00000 0.00000 0.00000 0.00000 2.04053 A1 1.55286 0.00000 0.00000 0.00000 0.00000 1.55286 A2 1.89948 -0.00000 0.00000 -0.00000 -0.00000 1.89948 A3 1.78828 0.00000 0.00000 0.00000 0.00000 1.78828 A4 1.78391 -0.00000 0.00000 -0.00000 -0.00000 1.78391 A5 1.91521 0.00000 0.00000 -0.00000 -0.00000 1.91521 A6 2.10281 0.00000 0.00000 0.00000 0.00000 2.10281 A7 2.25650 -0.00000 0.00000 -0.00000 -0.00000 2.25650 A8 1.95894 0.00000 0.00000 -0.00000 -0.00000 1.95894 A9 2.01197 0.00000 0.00000 -0.00000 -0.00000 2.01197 A10 2.15007 0.00000 0.00000 0.00000 0.00000 2.15007 A11 2.12112 -0.00000 0.00000 -0.00000 -0.00000 2.12112 A12 1.92524 -0.00000 0.00000 -0.00000 -0.00000 1.92524 A13 2.21875 0.00000 0.00000 -0.00000 -0.00000 2.21875 A14 2.13919 0.00000 0.00000 0.00000 0.00000 2.13919 A15 1.93450 -0.00000 0.00000 -0.00000 -0.00000 1.93450 A16 1.87756 0.00000 0.00000 0.00000 0.00000 1.87756 A17 1.91910 0.00000 0.00000 -0.00000 -0.00000 1.91910 A18 1.92570 0.00000 0.00000 0.00000 0.00000 1.92570 A19 1.88581 0.00000 0.00000 -0.00000 -0.00000 1.88581 A20 1.92151 -0.00000 0.00000 0.00000 0.00000 1.92151 A21 1.83263 -0.00000 0.00000 -0.00000 -0.00000 1.83263 A22 1.94308 -0.00000 0.00000 -0.00000 -0.00000 1.94308 A23 1.95931 0.00000 0.00000 0.00000 0.00000 1.95931 A24 1.91532 0.00000 0.00000 -0.00000 -0.00000 1.91532 A25 1.97051 -0.00000 0.00000 -0.00000 -0.00000 1.97051 A26 1.84494 -0.00000 0.00000 0.00000 0.00000 1.84494 A27 2.09276 -0.00000 0.00000 -0.00000 -0.00000 2.09276 A28 2.11351 0.00000 0.00000 0.00000 0.00000 2.11351 A29 2.07288 0.00000 0.00000 0.00000 0.00000 2.07288 A30 2.07531 -0.00000 0.00000 0.00000 0.00000 2.07531 A31 2.13493 0.00000 0.00000 0.00000 0.00000 2.13493 A32 2.07045 0.00000 0.00000 -0.00000 -0.00000 2.07045 A33 2.06678 0.00000 0.00000 0.00000 0.00000 2.06678 A34 2.08972 0.00000 0.00000 0.00000 0.00000 2.08972 A35 2.12474 -0.00000 0.00000 -0.00000 -0.00000 2.12474 A36 2.05626 -0.00000 0.00000 -0.00000 -0.00000 2.05626 A37 2.07205 0.00000 0.00000 0.00000 0.00000 2.07205 A38 2.15264 -0.00000 0.00000 -0.00000 -0.00000 2.15264 A39 2.11738 0.00000 0.00000 0.00000 0.00000 2.11738 A40 2.05698 0.00000 0.00000 0.00000 0.00000 2.05698 A41 2.11133 -0.00000 0.00000 0.00000 0.00000 2.11133 A42 2.11337 -0.00000 0.00000 -0.00000 -0.00000 2.11337 A43 2.22921 0.00000 0.00000 0.00000 0.00000 2.22921 A44 2.04357 -0.00000 0.00000 -0.00000 -0.00000 2.04357 A45 2.01020 -0.00000 0.00000 -0.00000 -0.00000 2.01020 A46 1.96628 -0.00000 0.00000 -0.00000 -0.00000 1.96628 A47 2.19193 0.00000 0.00000 0.00000 0.00000 2.19193 A48 2.12377 -0.00000 0.00000 -0.00000 -0.00000 2.12377 A49 1.94758 -0.00000 0.00000 -0.00000 -0.00000 1.94758 A50 2.10236 0.00000 0.00000 0.00000 0.00000 2.10236 A51 2.23321 -0.00000 0.00000 -0.00000 -0.00000 2.23321 A52 1.99908 0.00000 0.00000 0.00000 0.00000 1.99908 A53 2.09328 0.00000 0.00000 0.00000 0.00000 2.09328 A54 2.19076 -0.00000 0.00000 -0.00000 -0.00000 2.19076 A55 2.12246 -0.00000 0.00000 -0.00000 -0.00000 2.12246 A56 2.08037 0.00000 0.00000 0.00000 0.00000 2.08037 A57 2.08036 -0.00000 0.00000 0.00000 0.00000 2.08036 A58 2.10554 0.00000 0.00000 -0.00000 -0.00000 2.10554 A59 2.10442 -0.00000 0.00000 -0.00000 -0.00000 2.10442 A60 2.07321 -0.00000 0.00000 0.00000 0.00000 2.07321 A61 2.08986 -0.00000 0.00000 -0.00000 -0.00000 2.08986 A62 2.10170 0.00000 0.00000 0.00000 0.00000 2.10170 A63 2.09162 0.00000 0.00000 -0.00000 -0.00000 2.09162 A64 2.09527 -0.00000 0.00000 0.00000 0.00000 2.09527 A65 2.09238 0.00000 0.00000 -0.00000 -0.00000 2.09238 A66 2.09554 0.00000 0.00000 -0.00000 -0.00000 2.09554 A67 2.09022 0.00000 0.00000 -0.00000 -0.00000 2.09022 A68 2.09117 -0.00000 0.00000 -0.00000 -0.00000 2.09117 A69 2.10179 0.00000 0.00000 0.00000 0.00000 2.10179 A70 2.10512 0.00000 0.00000 -0.00000 -0.00000 2.10512 A71 2.07568 -0.00000 0.00000 0.00000 0.00000 2.07568 A72 2.10239 -0.00000 0.00000 0.00000 0.00000 2.10239 A73 3.14039 -0.00000 0.00000 -0.00000 -0.00000 3.14039 A74 3.14133 0.00000 0.00000 -0.00000 -0.00000 3.14133 D1 -0.00331 -0.00000 0.00000 -0.00000 -0.00000 -0.00331 D2 3.08612 -0.00000 0.00000 -0.00000 -0.00000 3.08612 D3 -0.00231 0.00000 0.00000 -0.00000 -0.00000 -0.00231 D4 3.13036 0.00000 0.00000 -0.00000 -0.00000 3.13036 D5 -2.86312 0.00000 0.00000 0.00000 0.00000 -2.86311 D6 -0.79163 0.00000 0.00000 0.00000 0.00000 -0.79163 D7 1.27285 0.00000 0.00000 0.00000 0.00000 1.27285 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0.00000 0.00000 0.00000 0.00822 D27 -3.08352 0.00000 0.00000 0.00000 0.00000 -3.08352 D28 -0.01022 -0.00000 0.00000 -0.00000 -0.00000 -0.01022 D29 -3.14069 -0.00000 0.00000 0.00000 0.00000 -3.14069 D30 1.21083 -0.00000 0.00000 -0.00000 -0.00000 1.21083 D31 -0.87924 -0.00000 0.00000 -0.00000 -0.00000 -0.87924 D32 -2.93236 0.00000 0.00000 -0.00000 -0.00000 -2.93236 D33 -2.99446 -0.00000 0.00000 -0.00000 -0.00000 -2.99446 D34 1.19865 0.00000 0.00000 -0.00000 -0.00000 1.19865 D35 -0.85447 0.00000 0.00000 -0.00000 -0.00000 -0.85447 D36 -0.89297 -0.00000 0.00000 -0.00000 -0.00000 -0.89297 D37 -2.98304 0.00000 0.00000 -0.00000 -0.00000 -2.98304 D38 1.24702 0.00000 0.00000 -0.00000 -0.00000 1.24702 D39 -0.07081 0.00000 0.00000 -0.00000 -0.00000 -0.07081 D40 -3.11477 0.00000 0.00000 -0.00000 -0.00000 -3.11477 D41 1.95042 -0.00000 0.00000 -0.00000 -0.00000 1.95042 D42 -1.09354 -0.00000 0.00000 -0.00000 -0.00000 -1.09354 D43 -2.20289 -0.00000 0.00000 -0.00000 -0.00000 -2.20289 D44 1.03634 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0.00000 -3.13603 D63 -3.10264 -0.00000 0.00000 -0.00000 -0.00000 -3.10264 D64 0.10828 -0.00000 0.00000 -0.00000 -0.00000 0.10828 D65 0.10687 -0.00000 0.00000 -0.00000 -0.00000 0.10687 D66 -2.96539 -0.00000 0.00000 -0.00000 -0.00000 -2.96539 D67 -0.04617 0.00000 0.00000 0.00000 0.00000 -0.04617 D68 3.02264 0.00000 0.00000 0.00000 0.00000 3.02264 D69 3.03001 0.00000 0.00000 0.00000 0.00000 3.03001 D70 -0.05150 -0.00000 0.00000 -0.00000 -0.00000 -0.05150 D71 0.09394 0.00000 0.00000 0.00000 0.00000 0.09394 D72 -3.10423 0.00000 0.00000 -0.00000 -0.00000 -3.10423 D73 -3.07043 0.00000 0.00000 0.00000 0.00000 -3.07043 D74 0.01459 0.00000 0.00000 -0.00000 -0.00000 0.01459 D75 0.00762 -0.00000 0.00000 0.00000 0.00000 0.00762 D76 3.13738 -0.00000 0.00000 -0.00000 -0.00000 3.13737 D77 -3.12421 0.00000 0.00000 0.00000 0.00000 -3.12421 D78 0.00554 0.00000 0.00000 0.00000 0.00000 0.00554 D79 -3.06107 0.00000 0.00000 0.00002 0.00002 -3.06105 D80 0.08037 0.00000 0.00000 0.00002 0.00002 0.08039 D81 0.09295 0.00000 0.00000 0.00003 0.00003 0.09297 D82 -3.04880 0.00000 0.00000 0.00002 0.00002 -3.04877 D83 -3.13844 -0.00000 0.00000 0.00000 0.00000 -3.13844 D84 0.01037 0.00000 0.00000 0.00000 0.00000 0.01037 D85 0.00330 -0.00000 0.00000 0.00000 0.00000 0.00331 D86 -3.13107 0.00000 0.00000 0.00000 0.00000 -3.13107 D87 3.13867 -0.00000 0.00000 -0.00000 -0.00000 3.13867 D88 -0.00176 0.00000 0.00000 -0.00000 -0.00000 -0.00176 D89 -0.00307 -0.00000 0.00000 -0.00000 -0.00000 -0.00307 D90 3.13969 0.00000 0.00000 -0.00000 -0.00000 3.13968 D91 -0.00119 0.00000 0.00000 -0.00000 -0.00000 -0.00119 D92 -3.14033 0.00000 0.00000 0.00000 0.00000 -3.14033 D93 3.13331 0.00000 0.00000 -0.00000 -0.00000 3.13330 D94 -0.00583 -0.00000 0.00000 -0.00000 -0.00000 -0.00583 D95 -0.00119 -0.00000 0.00000 -0.00000 -0.00000 -0.00119 D96 3.14154 -0.00000 0.00000 -0.00000 -0.00000 3.14154 D97 3.13796 -0.00000 0.00000 -0.00000 -0.00000 3.13796 D98 -0.00250 -0.00000 0.00000 -0.00000 -0.00000 -0.00250 D99 0.00142 -0.00000 0.00000 0.00000 0.00000 0.00142 D100 -3.14100 -0.00000 0.00000 0.00000 0.00000 -3.14100 D101 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D102 -0.00054 -0.00000 0.00000 -0.00000 -0.00000 -0.00054 D103 0.00073 0.00000 0.00000 0.00000 0.00000 0.00073 D104 3.14114 -0.00000 0.00000 0.00000 0.00000 3.14114 D105 -3.14003 0.00000 0.00000 0.00000 0.00000 -3.14003 D106 0.00038 -0.00000 0.00000 0.00000 0.00000 0.00038 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=-1.731235D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230416 5.330083 7.763596 2 9 0 -0.203579 7.355440 1.467815 3 9 0 3.054940 10.102380 4.835542 4 8 0 2.795739 5.892481 5.092400 5 1 0 1.848579 5.713664 5.056487 6 7 0 4.825372 6.250007 1.486283 7 7 0 4.794781 8.246441 2.543003 8 7 0 4.713262 7.233237 3.433530 9 7 0 1.924307 7.702738 8.770838 10 7 0 -0.168175 9.200035 15.905342 11 6 0 4.864257 7.603934 1.395708 12 6 0 4.719666 6.055148 2.783237 13 6 0 4.478086 7.503264 4.826039 14 6 0 2.992692 7.285279 5.184377 15 6 0 2.086296 8.055942 4.170265 16 6 0 1.291248 7.347098 3.270549 17 6 0 0.557316 8.048041 2.330701 18 6 0 0.529606 9.442651 2.312420 19 6 0 1.357724 10.111260 3.179560 20 6 0 2.141005 9.441475 4.067298 21 6 0 2.641613 7.810410 6.510102 22 6 0 2.259316 7.094468 7.629692 23 6 0 1.765544 5.490817 9.380487 24 6 0 1.654979 6.829082 9.751420 25 6 0 1.266452 7.316553 11.080809 26 6 0 1.070480 6.442319 12.152848 27 6 0 0.701257 6.922707 13.394992 28 6 0 0.523252 8.296111 13.582259 29 6 0 0.719693 9.179045 12.516706 30 6 0 1.088487 8.688656 11.278691 31 6 0 0.141665 8.795877 14.864534 32 1 0 4.952242 8.129950 0.460009 33 1 0 4.647778 5.110990 3.294408 34 1 0 1.281009 6.268627 3.235135 35 1 0 -0.185313 9.941273 1.667081 36 1 0 2.660967 8.883476 6.635187 37 1 0 1.585620 4.618594 9.986064 38 1 0 1.211447 5.378269 12.027270 39 1 0 0.551843 6.243779 14.221574 40 1 0 0.581594 10.239928 12.665831 41 1 0 1.242816 9.360573 10.447618 42 1 0 4.763427 8.531815 5.012636 43 1 0 5.075298 6.832088 5.440656 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.047217 0.000000 3 F 5.659342 5.431870 0.000000 4 O 2.787683 4.926842 4.225684 0.000000 5 H 2.760683 4.448073 4.556858 0.964561 0.000000 6 N 6.854540 5.149046 5.403031 4.153470 4.679244 7 N 6.506589 5.189751 3.424513 4.004586 4.627382 8 N 5.341909 5.296631 3.598284 2.868164 3.626224 9 N 2.595714 7.614634 4.745858 4.191340 4.214090 10 N 9.328333 14.554929 11.564738 11.689501 11.572369 11 C 7.256549 5.074437 4.620423 4.568737 5.105755 12 C 5.614807 5.259224 4.833565 3.010014 3.677964 13 C 4.289985 5.763463 2.963248 2.344325 3.189057 14 C 3.325090 4.902439 2.839298 1.409658 1.948159 15 C 4.512550 3.610743 2.359825 2.456462 2.515585 16 C 5.013767 2.341886 3.626484 2.774625 2.483607 17 C 6.301024 1.342844 4.090558 4.157397 3.813999 18 C 7.037136 2.367988 3.630247 5.046518 4.814035 19 C 6.680915 3.600317 2.371265 4.850251 4.806521 20 C 5.529390 4.075037 1.364650 3.751648 3.867892 21 C 2.809333 5.807475 2.868469 2.389997 2.671749 22 C 1.769695 6.640986 4.181845 2.858387 2.949018 23 C 1.690052 8.364487 6.601937 4.428355 4.330534 24 C 2.555302 8.505845 6.069615 4.887231 4.829496 25 C 3.984870 9.724821 7.068442 6.342535 6.261036 26 C 4.674190 10.799396 8.418854 7.288949 7.175982 27 C 6.048752 11.969275 9.429439 8.624457 8.503458 28 C 6.750450 12.172629 9.283163 9.111496 9.006348 29 C 6.299908 11.236367 8.081225 8.380441 8.302898 30 C 4.993987 9.984998 6.883293 7.000250 6.938598 31 C 8.173000 13.478358 10.524961 10.534155 10.421678 32 H 8.281906 5.310182 5.160961 5.578155 6.049692 33 H 5.085793 5.648864 5.461337 2.696952 3.362091 34 H 4.721144 2.551192 4.517277 2.425969 1.986818 35 H 8.016627 2.593563 4.534792 6.083765 5.787700 36 H 3.753036 6.102643 2.208996 3.368145 3.633177 37 H 2.421021 9.124261 7.665421 5.199532 5.056585 38 H 4.384009 10.835755 8.799809 7.132098 7.007869 39 H 6.734830 12.824384 10.452363 9.407460 9.271535 40 H 7.131417 11.590182 8.212782 9.008862 8.943961 41 H 4.942082 9.313940 5.943860 6.566399 6.536910 42 H 4.922907 6.214560 2.327437 3.293059 4.054656 43 H 3.968050 6.627511 3.891377 2.490086 3.436593 6 7 8 9 10 6 N 0.000000 7 N 2.259058 0.000000 8 N 2.184281 1.351394 0.000000 9 N 7.974419 6.879038 6.040327 0.000000 10 N 15.541797 14.286090 13.536721 7.584295 0.000000 11 C 1.357510 1.316787 2.076760 7.940126 15.440284 12 C 1.315764 2.205701 1.345666 6.810283 14.351688 13 C 3.584025 2.421747 1.437812 4.703511 12.133331 14 C 4.255163 3.338894 2.455308 3.765424 11.340037 15 C 4.238832 3.165464 2.849662 4.616954 12.004317 16 C 4.108193 3.689564 3.427784 5.548010 12.853065 17 C 4.707682 4.247416 4.376302 6.592667 13.642738 18 C 5.415633 4.435741 4.862239 6.832543 13.612982 19 C 5.459033 3.961832 4.427996 6.114277 12.849289 20 C 4.904379 3.285439 3.448838 5.019308 12.063577 21 C 5.695825 4.534769 3.753685 2.374247 9.904368 22 C 6.711128 5.799140 4.863012 1.335828 8.877641 23 C 8.500434 7.970001 6.862315 2.299885 7.750568 24 C 8.871258 7.989276 7.030801 1.340654 6.842227 25 C 10.288749 9.284822 8.388582 2.432668 5.374177 26 C 11.309811 10.463001 9.482717 3.708864 4.818763 27 C 12.620547 11.673683 10.743525 4.846349 3.499141 28 C 13.000286 11.836959 11.030983 5.046268 2.586864 29 C 12.128730 10.814381 10.111322 4.202630 3.503085 30 C 10.761161 9.499706 8.763777 2.821339 4.821474 31 C 14.401256 13.182317 12.410043 6.442507 1.158718 32 H 2.145581 2.092183 3.114969 8.855551 16.307117 33 H 2.144345 3.227579 2.127810 6.642721 14.104941 34 H 3.952384 4.091135 3.570742 5.754522 13.085390 35 H 6.226163 5.333014 5.869399 7.741117 14.257552 36 H 6.175032 4.658856 4.145577 2.549081 9.697424 37 H 9.241417 8.880267 7.717137 3.332180 7.687863 38 H 11.177334 10.536508 9.463402 4.063948 5.616822 39 H 13.433196 12.585793 11.605099 5.807129 3.477492 40 H 12.606008 11.144352 10.552073 4.838510 3.483958 41 H 10.139816 8.737315 8.109684 2.454473 5.639452 42 H 4.200672 2.486263 2.045090 4.782474 11.975737 43 H 4.004790 3.236583 2.078591 4.666572 11.941978 11 12 13 14 15 11 C 0.000000 12 C 2.084437 0.000000 13 C 3.453467 2.515639 0.000000 14 C 4.237725 3.203301 1.543477 0.000000 15 C 3.952156 3.586315 2.540896 1.563297 0.000000 16 C 4.043190 3.696032 3.549630 2.561537 1.394291 17 C 4.429580 4.636978 4.679309 3.828358 2.392036 18 C 4.796919 5.408645 5.066556 4.355362 2.792459 19 C 4.665253 5.283159 4.387390 3.831263 2.395129 20 C 4.234389 4.445842 3.129584 2.573405 1.390431 21 C 5.580305 4.613976 2.510586 1.468524 2.417333 22 C 6.775532 5.533682 3.598684 2.560042 3.594719 23 C 8.821790 7.250449 5.670169 4.725814 5.816284 24 C 8.984307 7.651592 5.716977 4.780739 5.730664 25 C 10.335761 9.075545 7.033605 6.144004 6.998175 26 C 11.465520 10.062608 8.149817 7.277710 8.207149 27 C 12.719176 11.380229 9.382347 8.532076 9.396709 28 C 12.955132 11.800453 9.640576 8.811602 9.543921 29 C 11.972258 10.977200 8.722391 7.906700 8.531825 30 C 10.635149 9.606954 7.384528 6.537287 7.205947 31 C 14.322460 13.207097 11.011211 10.203709 10.894792 32 H 1.077018 3.123504 4.436190 5.183914 4.688829 33 H 3.141129 1.076057 2.845640 3.322474 4.000132 34 H 4.243371 3.474788 3.778440 2.786214 2.171969 35 H 5.570902 6.356618 6.137605 5.433727 3.870479 36 H 5.826135 5.203383 2.912030 2.183831 2.662874 37 H 9.667261 7.985403 6.581302 5.669855 6.774183 38 H 11.459786 9.910495 8.188056 7.323571 8.346725 39 H 13.599624 12.175463 10.260495 9.418779 10.327986 40 H 12.341205 11.502247 9.172476 8.397350 8.899920 41 H 9.906447 9.041961 6.746756 5.922044 6.466737 42 H 3.735411 3.332568 1.083584 2.172291 2.846590 43 H 4.123334 2.791412 1.088527 2.146697 3.470712 16 17 18 19 20 16 C 0.000000 17 C 1.383217 0.000000 18 C 2.426819 1.395005 0.000000 19 C 2.766457 2.370251 1.372861 0.000000 20 C 2.396520 2.732307 2.382478 1.360228 0.000000 21 C 3.540176 4.676339 4.974466 4.246738 2.979643 22 C 4.472483 5.646717 6.064589 5.451383 4.267680 23 C 6.403286 7.595965 8.191587 7.743791 6.631640 24 C 6.511707 7.599855 7.964667 7.351897 6.274556 25 C 7.810358 8.809218 9.052506 8.381434 7.380343 26 C 8.930991 9.965754 10.301871 9.698636 8.690057 27 C 10.150495 11.122303 11.366749 10.721607 9.768467 28 C 10.383728 11.254344 11.328012 10.592793 9.719232 29 C 9.443205 10.249889 10.209459 9.405232 8.572135 30 C 8.122267 8.986604 9.015257 8.227527 7.326576 31 C 11.740570 12.563001 12.574751 11.821491 10.999748 32 H 4.681332 4.777193 4.971350 4.923627 4.757697 33 H 4.033242 5.127072 6.056973 5.986680 5.063039 34 H 1.079101 2.123215 3.389754 3.843800 3.391025 35 H 3.388375 2.139210 1.084526 2.167361 3.379733 36 H 3.944283 4.863322 4.851977 3.891947 2.678764 37 H 7.254622 8.451219 9.125322 8.749275 7.655091 38 H 8.975679 10.078641 10.552839 10.035166 8.985259 39 H 11.031273 12.026980 12.331311 11.727443 10.763829 40 H 9.856135 10.565031 10.384193 9.518837 8.775196 41 H 7.454311 8.250879 8.166814 7.307626 6.443739 42 H 4.061335 5.011804 5.103530 4.177753 2.932276 43 H 4.392451 5.618052 6.104441 5.448474 4.159938 21 22 23 24 25 21 C 0.000000 22 C 1.382826 0.000000 23 C 3.793036 2.425034 0.000000 24 C 3.527406 2.222022 1.393115 0.000000 25 C 4.798575 3.597958 2.544307 1.468283 0.000000 26 C 6.015041 4.722030 3.012384 2.501616 1.397126 27 C 7.207961 5.974590 4.393093 3.767488 2.414540 28 C 7.398565 6.315926 5.202678 4.255386 2.787317 29 C 6.453389 5.531618 4.953049 3.747518 2.414461 30 C 5.091459 4.150598 3.779915 2.472142 1.397675 31 C 8.775957 7.728012 6.605692 5.683514 4.215462 32 H 6.484191 7.728417 9.833361 9.944572 11.271559 33 H 4.653199 5.332319 6.744769 7.321318 8.770742 34 H 3.867008 4.577252 6.213302 6.551025 7.915362 35 H 5.998911 7.045086 9.116415 8.856011 9.880032 36 H 1.080505 2.085884 4.455175 3.865676 4.915635 37 H 4.835817 3.483720 1.076972 2.223988 2.929047 38 H 6.196759 4.835500 2.706502 2.735155 2.157721 39 H 8.141761 6.862364 5.047390 4.641311 3.394984 40 H 6.931034 6.170200 5.894852 4.613006 3.395210 41 H 4.456868 3.756223 4.048089 2.657633 2.139977 42 H 2.695353 3.896861 6.108445 5.917586 7.108335 43 H 2.832605 3.576378 5.317495 5.502843 6.823001 26 27 28 29 30 26 C 0.000000 27 C 1.382035 0.000000 28 C 2.404001 1.397495 0.000000 29 C 2.783004 2.421319 1.397700 0.000000 30 C 2.410499 2.783389 2.404165 1.381727 0.000000 31 C 3.708796 2.445702 1.428146 2.448107 3.710288 32 H 12.435379 13.669019 13.850524 12.821038 11.501506 33 H 9.645801 10.994506 11.532415 10.818027 9.445477 34 H 8.921889 10.197384 10.571087 9.743365 8.401929 35 H 11.125242 12.142555 12.049070 10.913954 9.776229 36 H 6.239670 7.306165 7.292231 6.200659 4.906402 37 H 2.878592 4.208541 5.252178 5.286935 4.299236 38 H 1.080668 2.125146 3.377189 3.863582 3.396197 39 H 2.141969 1.080049 2.149792 3.398608 3.863415 40 H 3.863159 3.398522 2.149807 1.080178 2.141855 41 H 3.384334 3.863093 3.387746 2.141900 1.079801 42 H 8.305811 9.452743 9.564157 8.548787 7.265895 43 H 7.825856 9.078101 9.441938 8.634233 7.309183 31 32 33 34 35 31 C 0.000000 32 H 15.201166 0.000000 33 H 12.951883 4.152184 0.000000 34 H 11.955251 4.964252 3.560726 0.000000 35 H 13.251098 5.579640 7.024144 4.254083 0.000000 36 H 8.606783 6.629522 5.416629 4.505782 5.822570 37 H 6.582868 10.696237 7.375469 6.956324 10.033573 38 H 4.568866 12.464622 9.388434 8.837376 11.406378 39 H 2.663615 14.570581 11.724456 11.010638 13.108400 40 H 2.667043 13.135321 11.430811 10.256629 11.029498 41 H 4.586999 10.725046 8.990058 7.847389 8.914853 42 H 10.885325 4.574227 3.829846 4.517606 6.137535 43 H 10.816962 5.148439 2.784121 4.424753 7.181986 36 37 38 39 40 36 H 0.000000 37 H 5.529373 0.000000 38 H 6.592582 2.209894 0.000000 39 H 8.304798 4.652898 2.449318 0.000000 40 H 6.521689 6.307822 4.943704 4.288407 0.000000 41 H 4.095535 4.776704 4.284276 4.943136 2.476075 42 H 2.678932 7.081437 8.471511 10.381575 8.886888 43 H 3.385866 6.143138 7.773443 9.895064 9.165692 41 42 43 41 H 0.000000 42 H 6.528444 0.000000 43 H 6.793440 1.780319 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3366378 0.0584630 0.0557306 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.4821961499 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.4469501702 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-47478.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= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1121. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2779 86. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 78. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2998 2894. Error on total polarization charges = 0.00602 SCF Done: E(RPW6B95D3) = -1756.79213802 A.U. after 5 cycles NFock= 5 Conv=0.31D-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 -0.000000582 -0.000000079 -0.000000167 2 9 -0.000000986 0.000001119 0.000000381 3 9 0.000000488 -0.000000135 0.000000045 4 8 -0.000000857 -0.000000080 -0.000000193 5 1 -0.000000909 0.000000216 -0.000000059 6 7 -0.000001383 -0.000000473 -0.000000557 7 7 -0.000000533 -0.000000548 -0.000000405 8 7 -0.000000717 -0.000000569 -0.000000463 9 7 0.000000357 -0.000000041 0.000000024 10 7 0.000002025 0.000000129 0.000000497 11 6 -0.000000884 -0.000000476 -0.000000445 12 6 -0.000001136 -0.000000530 -0.000000526 13 6 -0.000000402 -0.000000597 -0.000000387 14 6 -0.000000385 -0.000000103 -0.000000179 15 6 -0.000000297 0.000000156 0.000000080 16 6 -0.000000671 0.000000540 0.000000131 17 6 -0.000000627 0.000000843 0.000000300 18 6 -0.000000188 0.000000821 0.000000411 19 6 0.000000146 0.000000535 0.000000267 20 6 0.000000085 0.000000164 0.000000122 21 6 -0.000000002 -0.000000144 -0.000000090 22 6 -0.000000045 -0.000000077 -0.000000015 23 6 -0.000000234 -0.000000048 -0.000000104 24 6 0.000000236 -0.000000034 0.000000041 25 6 0.000000609 0.000000002 0.000000135 26 6 0.000000522 -0.000000014 0.000000089 27 6 0.000000867 0.000000036 0.000000208 28 6 0.000001345 0.000000065 0.000000327 29 6 0.000001450 0.000000084 0.000000369 30 6 0.000001091 0.000000036 0.000000245 31 6 0.000001724 0.000000100 0.000000422 32 1 -0.000000916 -0.000000449 -0.000000434 33 1 -0.000001391 -0.000000543 -0.000000585 34 1 -0.000001040 0.000000531 0.000000061 35 1 -0.000000131 0.000001094 0.000000561 36 1 0.000000359 -0.000000134 0.000000006 37 1 -0.000000422 -0.000000025 -0.000000109 38 1 0.000000154 -0.000000045 0.000000010 39 1 0.000000800 0.000000014 0.000000179 40 1 0.000001813 0.000000113 0.000000446 41 1 0.000001163 0.000000056 0.000000273 42 1 -0.000000018 -0.000000685 -0.000000375 43 1 -0.000000480 -0.000000824 -0.000000538 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002025 RMS 0.000000593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000061 RMS 0.000000014 Search for a local minimum. Step number 169 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 169 DE= -4.55D-12 DEPred=-1.73D-12 R= 2.63D+00 Trust test= 2.63D+00 RLast= 4.96D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 0 0 0 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 0 0 0 0 0 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00118 0.00374 0.00562 0.00670 0.01092 Eigenvalues --- 0.01192 0.01448 0.01524 0.01620 0.01842 Eigenvalues --- 0.01854 0.01887 0.01987 0.02093 0.02122 Eigenvalues --- 0.02124 0.02156 0.02182 0.02189 0.02216 Eigenvalues --- 0.02229 0.02235 0.02254 0.02260 0.02309 Eigenvalues --- 0.02316 0.02379 0.02430 0.02508 0.02523 Eigenvalues --- 0.02589 0.03442 0.04340 0.05220 0.05444 Eigenvalues --- 0.05612 0.06220 0.06337 0.07063 0.07480 Eigenvalues --- 0.08066 0.08121 0.09301 0.12795 0.13340 Eigenvalues --- 0.15384 0.15740 0.15838 0.15917 0.15987 Eigenvalues --- 0.16002 0.16007 0.16011 0.16043 0.16127 Eigenvalues --- 0.16250 0.16658 0.19948 0.21680 0.22053 Eigenvalues --- 0.22840 0.23067 0.23343 0.23425 0.23656 Eigenvalues --- 0.23944 0.24360 0.24790 0.24909 0.24939 Eigenvalues --- 0.25208 0.25849 0.25875 0.26305 0.26692 Eigenvalues --- 0.27597 0.31336 0.33003 0.34352 0.34673 Eigenvalues --- 0.34937 0.35396 0.35500 0.35800 0.35862 Eigenvalues --- 0.35884 0.35951 0.35999 0.36098 0.36286 Eigenvalues --- 0.36454 0.36566 0.37041 0.38380 0.39857 Eigenvalues --- 0.40607 0.41202 0.41747 0.42306 0.43012 Eigenvalues --- 0.43751 0.44637 0.45067 0.46122 0.46270 Eigenvalues --- 0.46810 0.47257 0.47452 0.47828 0.49460 Eigenvalues --- 0.49959 0.51695 0.52344 0.52817 0.53536 Eigenvalues --- 0.53623 0.54434 0.54755 0.56347 0.57064 Eigenvalues --- 0.60987 0.67491 1.28703 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 169 168 167 166 165 164 163 162 161 160 RFO step: Lambda=-2.48351714D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.17850229D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001411 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34424 -0.00000 0.00000 -0.00000 -0.00000 3.34424 R2 3.19374 -0.00000 0.00000 -0.00000 -0.00000 3.19374 R3 2.53761 -0.00000 0.00000 0.00000 0.00000 2.53761 R4 2.57882 0.00000 0.00000 0.00000 0.00000 2.57882 R5 1.82276 0.00000 0.00000 0.00000 0.00000 1.82276 R6 2.66387 0.00000 0.00000 0.00000 0.00000 2.66387 R7 2.56532 -0.00000 0.00000 0.00000 0.00000 2.56532 R8 2.48643 0.00000 0.00000 0.00000 0.00000 2.48643 R9 2.55376 0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48837 -0.00000 0.00000 -0.00000 -0.00000 2.48837 R11 2.54294 0.00000 0.00000 -0.00000 -0.00000 2.54294 R12 2.71707 0.00000 0.00000 0.00000 0.00000 2.71707 R13 2.52435 -0.00000 0.00000 -0.00000 -0.00000 2.52435 R14 2.53347 0.00000 0.00000 0.00000 0.00000 2.53347 R15 2.18966 -0.00000 0.00000 -0.00000 -0.00000 2.18966 R16 2.03527 0.00000 0.00000 0.00000 0.00000 2.03527 R17 2.03345 0.00000 0.00000 0.00000 0.00000 2.03345 R18 2.91675 0.00000 0.00000 -0.00000 -0.00000 2.91675 R19 2.04768 0.00000 0.00000 0.00000 0.00000 2.04768 R20 2.05702 0.00000 0.00000 0.00000 0.00000 2.05702 R21 2.95420 -0.00000 0.00000 -0.00000 -0.00000 2.95420 R22 2.77511 -0.00000 0.00000 -0.00000 -0.00000 2.77511 R23 2.63483 -0.00000 0.00000 -0.00000 -0.00000 2.63483 R24 2.62753 -0.00000 0.00000 0.00000 0.00000 2.62753 R25 2.61390 0.00000 0.00000 -0.00000 -0.00000 2.61390 R26 2.03921 -0.00000 0.00000 -0.00000 -0.00000 2.03921 R27 2.63618 -0.00000 0.00000 0.00000 0.00000 2.63618 R28 2.59433 -0.00000 0.00000 0.00000 0.00000 2.59433 R29 2.04946 -0.00000 0.00000 -0.00000 -0.00000 2.04946 R30 2.57046 0.00000 0.00000 0.00000 0.00000 2.57046 R31 2.61316 -0.00000 0.00000 0.00000 0.00000 2.61316 R32 2.04186 0.00000 0.00000 0.00000 0.00000 2.04186 R33 2.63261 0.00000 0.00000 0.00000 0.00000 2.63261 R34 2.03518 -0.00000 0.00000 -0.00000 -0.00000 2.03518 R35 2.77465 -0.00000 0.00000 0.00000 0.00000 2.77465 R36 2.64018 -0.00000 0.00000 0.00000 0.00000 2.64018 R37 2.64122 0.00000 0.00000 0.00000 0.00000 2.64122 R38 2.61167 0.00000 0.00000 0.00000 0.00000 2.61167 R39 2.04217 -0.00000 0.00000 -0.00000 -0.00000 2.04217 R40 2.64088 -0.00000 0.00000 -0.00000 -0.00000 2.64088 R41 2.04100 0.00000 0.00000 0.00000 0.00000 2.04100 R42 2.64127 -0.00000 0.00000 -0.00000 -0.00000 2.64127 R43 2.69881 -0.00000 0.00000 -0.00000 -0.00000 2.69881 R44 2.61109 0.00000 0.00000 0.00000 0.00000 2.61109 R45 2.04124 0.00000 0.00000 -0.00000 -0.00000 2.04124 R46 2.04053 0.00000 0.00000 -0.00000 -0.00000 2.04053 A1 1.55286 -0.00000 0.00000 -0.00000 -0.00000 1.55286 A2 1.89948 0.00000 0.00000 0.00000 0.00000 1.89948 A3 1.78828 -0.00000 0.00000 -0.00000 -0.00000 1.78828 A4 1.78391 0.00000 0.00000 0.00000 0.00000 1.78391 A5 1.91521 -0.00000 0.00000 -0.00000 -0.00000 1.91521 A6 2.10281 -0.00000 0.00000 -0.00000 -0.00000 2.10281 A7 2.25650 0.00000 0.00000 0.00000 0.00000 2.25650 A8 1.95894 -0.00000 0.00000 0.00000 0.00000 1.95894 A9 2.01197 -0.00000 0.00000 -0.00000 -0.00000 2.01197 A10 2.15007 -0.00000 0.00000 -0.00000 -0.00000 2.15007 A11 2.12112 0.00000 0.00000 0.00000 0.00000 2.12112 A12 1.92524 0.00000 0.00000 0.00000 0.00000 1.92524 A13 2.21875 0.00000 0.00000 0.00000 0.00000 2.21875 A14 2.13919 -0.00000 0.00000 -0.00000 -0.00000 2.13919 A15 1.93450 0.00000 0.00000 0.00000 0.00000 1.93450 A16 1.87756 -0.00000 0.00000 -0.00000 -0.00000 1.87756 A17 1.91910 -0.00000 0.00000 0.00000 0.00000 1.91910 A18 1.92570 -0.00000 0.00000 -0.00000 -0.00000 1.92570 A19 1.88581 -0.00000 0.00000 0.00000 0.00000 1.88581 A20 1.92151 0.00000 0.00000 -0.00000 -0.00000 1.92151 A21 1.83263 0.00000 0.00000 0.00000 0.00000 1.83263 A22 1.94308 0.00000 0.00000 0.00000 0.00000 1.94308 A23 1.95931 -0.00000 0.00000 -0.00000 -0.00000 1.95931 A24 1.91532 -0.00000 0.00000 0.00000 0.00000 1.91532 A25 1.97051 0.00000 0.00000 0.00000 0.00000 1.97051 A26 1.84494 0.00000 0.00000 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2.01020 0.00000 0.00000 0.00000 0.00000 2.01020 A46 1.96628 0.00000 0.00000 0.00000 0.00000 1.96628 A47 2.19193 -0.00000 0.00000 -0.00000 -0.00000 2.19193 A48 2.12377 0.00000 0.00000 0.00000 0.00000 2.12377 A49 1.94758 0.00000 0.00000 0.00000 0.00000 1.94758 A50 2.10236 -0.00000 0.00000 -0.00000 -0.00000 2.10236 A51 2.23321 0.00000 0.00000 0.00000 0.00000 2.23321 A52 1.99908 -0.00000 0.00000 -0.00000 -0.00000 1.99908 A53 2.09328 -0.00000 0.00000 -0.00000 -0.00000 2.09328 A54 2.19076 0.00000 0.00000 0.00000 0.00000 2.19076 A55 2.12246 0.00000 0.00000 0.00000 0.00000 2.12246 A56 2.08037 -0.00000 0.00000 -0.00000 -0.00000 2.08037 A57 2.08036 0.00000 0.00000 -0.00000 -0.00000 2.08036 A58 2.10554 -0.00000 0.00000 0.00000 0.00000 2.10554 A59 2.10442 0.00000 0.00000 0.00000 0.00000 2.10442 A60 2.07321 -0.00000 0.00000 -0.00000 -0.00000 2.07321 A61 2.08986 0.00000 0.00000 0.00000 0.00000 2.08986 A62 2.10170 -0.00000 0.00000 -0.00000 -0.00000 2.10170 A63 2.09162 -0.00000 0.00000 0.00000 0.00000 2.09162 A64 2.09527 0.00000 0.00000 -0.00000 -0.00000 2.09527 A65 2.09238 -0.00000 0.00000 0.00000 0.00000 2.09238 A66 2.09554 0.00000 0.00000 0.00000 0.00000 2.09554 A67 2.09022 -0.00000 0.00000 0.00000 0.00000 2.09022 A68 2.09117 0.00000 0.00000 0.00000 0.00000 2.09117 A69 2.10179 -0.00000 0.00000 -0.00000 -0.00000 2.10179 A70 2.10512 -0.00000 0.00000 0.00000 0.00000 2.10512 A71 2.07568 0.00000 0.00000 -0.00000 -0.00000 2.07568 A72 2.10239 -0.00000 0.00000 -0.00000 -0.00000 2.10239 A73 3.14039 0.00000 0.00000 0.00000 0.00000 3.14039 A74 3.14133 -0.00000 0.00000 0.00000 0.00000 3.14133 D1 -0.00331 0.00000 0.00000 0.00000 0.00000 -0.00331 D2 3.08612 0.00000 0.00000 0.00000 0.00000 3.08612 D3 -0.00231 -0.00000 0.00000 0.00000 0.00000 -0.00231 D4 3.13036 -0.00000 0.00000 0.00000 0.00000 3.13036 D5 -2.86311 -0.00000 0.00000 -0.00000 -0.00000 -2.86312 D6 -0.79163 -0.00000 0.00000 -0.00000 -0.00000 -0.79163 D7 1.27285 -0.00000 0.00000 -0.00000 -0.00000 1.27285 D8 0.00409 -0.00000 0.00000 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0.00822 D27 -3.08352 -0.00000 0.00000 -0.00000 -0.00000 -3.08352 D28 -0.01022 0.00000 0.00000 0.00000 0.00000 -0.01022 D29 -3.14069 0.00000 0.00000 -0.00000 -0.00000 -3.14069 D30 1.21083 0.00000 0.00000 0.00000 0.00000 1.21083 D31 -0.87924 0.00000 0.00000 0.00000 0.00000 -0.87924 D32 -2.93236 -0.00000 0.00000 0.00000 0.00000 -2.93236 D33 -2.99446 0.00000 0.00000 0.00000 0.00000 -2.99446 D34 1.19865 -0.00000 0.00000 0.00000 0.00000 1.19865 D35 -0.85447 -0.00000 0.00000 0.00000 0.00000 -0.85447 D36 -0.89297 0.00000 0.00000 0.00000 0.00000 -0.89297 D37 -2.98304 -0.00000 0.00000 0.00000 0.00000 -2.98304 D38 1.24702 -0.00000 0.00000 0.00000 0.00000 1.24702 D39 -0.07081 -0.00000 0.00000 0.00000 0.00000 -0.07081 D40 -3.11477 -0.00000 0.00000 0.00000 0.00000 -3.11477 D41 1.95042 0.00000 0.00000 0.00000 0.00000 1.95042 D42 -1.09354 0.00000 0.00000 0.00000 0.00000 -1.09354 D43 -2.20289 0.00000 0.00000 0.00000 0.00000 -2.20289 D44 1.03634 0.00000 0.00000 0.00000 0.00000 1.03634 D45 0.08882 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0.00000 0.00000 0.00000 -3.10264 D64 0.10828 0.00000 0.00000 0.00000 0.00000 0.10828 D65 0.10687 0.00000 0.00000 0.00000 0.00000 0.10687 D66 -2.96539 0.00000 0.00000 0.00000 0.00000 -2.96539 D67 -0.04617 -0.00000 0.00000 -0.00000 -0.00000 -0.04617 D68 3.02264 -0.00000 0.00000 -0.00000 -0.00000 3.02264 D69 3.03001 -0.00000 0.00000 -0.00000 -0.00000 3.03001 D70 -0.05150 0.00000 0.00000 0.00000 0.00000 -0.05150 D71 0.09394 -0.00000 0.00000 -0.00000 -0.00000 0.09394 D72 -3.10423 -0.00000 0.00000 0.00000 0.00000 -3.10423 D73 -3.07043 -0.00000 0.00000 -0.00000 -0.00000 -3.07043 D74 0.01459 -0.00000 0.00000 0.00000 0.00000 0.01459 D75 0.00762 0.00000 0.00000 -0.00000 -0.00000 0.00762 D76 3.13737 0.00000 0.00000 0.00000 0.00000 3.13738 D77 -3.12421 -0.00000 0.00000 -0.00000 -0.00000 -3.12421 D78 0.00554 -0.00000 0.00000 -0.00000 -0.00000 0.00554 D79 -3.06105 -0.00000 0.00000 -0.00002 -0.00002 -3.06107 D80 0.08039 -0.00000 0.00000 -0.00002 -0.00002 0.08037 D81 0.09297 -0.00000 0.00000 -0.00002 -0.00002 0.09295 D82 -3.04877 -0.00000 0.00000 -0.00002 -0.00002 -3.04879 D83 -3.13844 0.00000 0.00000 -0.00000 -0.00000 -3.13844 D84 0.01037 -0.00000 0.00000 -0.00000 -0.00000 0.01037 D85 0.00331 0.00000 0.00000 -0.00000 -0.00000 0.00330 D86 -3.13107 -0.00000 0.00000 -0.00000 -0.00000 -3.13107 D87 3.13867 0.00000 0.00000 0.00000 0.00000 3.13867 D88 -0.00176 -0.00000 0.00000 0.00000 0.00000 -0.00176 D89 -0.00307 0.00000 0.00000 0.00000 0.00000 -0.00307 D90 3.13968 -0.00000 0.00000 0.00000 0.00000 3.13969 D91 -0.00119 -0.00000 0.00000 0.00000 0.00000 -0.00119 D92 -3.14033 -0.00000 0.00000 -0.00000 -0.00000 -3.14033 D93 3.13330 -0.00000 0.00000 0.00000 0.00000 3.13331 D94 -0.00583 0.00000 0.00000 0.00000 0.00000 -0.00583 D95 -0.00119 0.00000 0.00000 0.00000 0.00000 -0.00119 D96 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 D97 3.13796 0.00000 0.00000 0.00000 0.00000 3.13796 D98 -0.00250 0.00000 0.00000 0.00000 0.00000 -0.00250 D99 0.00142 0.00000 0.00000 -0.00000 -0.00000 0.00142 D100 -3.14100 0.00000 0.00000 -0.00000 -0.00000 -3.14100 D101 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D102 -0.00054 0.00000 0.00000 0.00000 0.00000 -0.00054 D103 0.00073 -0.00000 0.00000 -0.00000 -0.00000 0.00073 D104 3.14114 0.00000 0.00000 -0.00000 -0.00000 3.14114 D105 -3.14003 -0.00000 0.00000 -0.00000 -0.00000 -3.14003 D106 0.00038 0.00000 0.00000 -0.00000 -0.00000 0.00038 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=-1.569760D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230423 5.330084 7.763597 2 9 0 -0.203581 7.355429 1.467818 3 9 0 3.054934 10.102380 4.835540 4 8 0 2.795745 5.892481 5.092401 5 1 0 1.848585 5.713661 5.056491 6 7 0 4.825375 6.250012 1.486282 7 7 0 4.794778 8.246446 2.543002 8 7 0 4.713263 7.233243 3.433529 9 7 0 1.924307 7.702738 8.770838 10 7 0 -0.168176 9.200036 15.905341 11 6 0 4.864256 7.603939 1.395707 12 6 0 4.719670 6.055154 2.783236 13 6 0 4.478086 7.503269 4.826039 14 6 0 2.992693 7.285280 5.184378 15 6 0 2.086294 8.055939 4.170265 16 6 0 1.291248 7.347093 3.270551 17 6 0 0.557313 8.048032 2.330703 18 6 0 0.529599 9.442642 2.312422 19 6 0 1.357716 10.111254 3.179560 20 6 0 2.140999 9.441472 4.067297 21 6 0 2.641613 7.810411 6.510102 22 6 0 2.259318 7.094469 7.629693 23 6 0 1.765550 5.490817 9.380487 24 6 0 1.654980 6.829082 9.751420 25 6 0 1.266452 7.316553 11.080808 26 6 0 1.070455 6.442317 12.152842 27 6 0 0.701232 6.922705 13.394985 28 6 0 0.523252 8.296112 13.582259 29 6 0 0.719717 9.179047 12.516711 30 6 0 1.088512 8.688658 11.278697 31 6 0 0.141665 8.795878 14.864533 32 1 0 4.952239 8.129955 0.460008 33 1 0 4.647785 5.110995 3.294407 34 1 0 1.281011 6.268621 3.235138 35 1 0 -0.185323 9.941261 1.667083 36 1 0 2.660964 8.883477 6.635186 37 1 0 1.585630 4.618594 9.986065 38 1 0 1.211401 5.378265 12.027259 39 1 0 0.551798 6.243776 14.221563 40 1 0 0.581637 10.239933 12.665841 41 1 0 1.242859 9.360576 10.447629 42 1 0 4.763424 8.531821 5.012634 43 1 0 5.075301 6.832096 5.440655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.047215 0.000000 3 F 5.659342 5.431870 0.000000 4 O 2.787681 4.926843 4.225684 0.000000 5 H 2.760680 4.448074 4.556858 0.964561 0.000000 6 N 6.854541 5.149048 5.403029 4.153471 4.679246 7 N 6.506589 5.189753 3.424511 4.004587 4.627384 8 N 5.341909 5.296631 3.598282 2.868165 3.626225 9 N 2.595714 7.614632 4.745858 4.191340 4.214088 10 N 9.328333 14.554927 11.564738 11.689500 11.572368 11 C 7.256550 5.074439 4.620422 4.568738 5.105757 12 C 5.614808 5.259225 4.833563 3.010015 3.677966 13 C 4.289986 5.763464 2.963247 2.344325 3.189057 14 C 3.325090 4.902439 2.839298 1.409658 1.948159 15 C 4.512549 3.610743 2.359825 2.456462 2.515585 16 C 5.013765 2.341886 3.626484 2.774625 2.483607 17 C 6.301022 1.342844 4.090558 4.157398 3.813999 18 C 7.037134 2.367988 3.630247 5.046519 4.814036 19 C 6.680914 3.600317 2.371265 4.850251 4.806522 20 C 5.529389 4.075037 1.364651 3.751648 3.867892 21 C 2.809333 5.807475 2.868469 2.389997 2.671748 22 C 1.769695 6.640984 4.181845 2.858387 2.949017 23 C 1.690052 8.364484 6.601937 4.428354 4.330531 24 C 2.555302 8.505842 6.069615 4.887230 4.829493 25 C 3.984870 9.724818 7.068442 6.342534 6.261034 26 C 4.674190 10.799383 8.418856 7.288948 7.175975 27 C 6.048752 11.969263 9.429441 8.624456 8.503452 28 C 6.750450 12.172626 9.283163 9.111495 9.006347 29 C 6.299908 11.236374 8.081224 8.380441 8.302899 30 C 4.993988 9.985006 6.883291 7.000250 6.938600 31 C 8.173000 13.478355 10.524960 10.534154 10.421676 32 H 8.281907 5.310185 5.160960 5.578156 6.049694 33 H 5.085793 5.648864 5.461335 2.696953 3.362092 34 H 4.721142 2.551192 4.517277 2.425970 1.986819 35 H 8.016625 2.593563 4.534792 6.083765 5.787700 36 H 3.753036 6.102642 2.208996 3.368145 3.633176 37 H 2.421021 9.124257 7.665421 5.199530 5.056582 38 H 4.384009 10.835734 8.799812 7.132097 7.007860 39 H 6.734830 12.824366 10.452365 9.407459 9.271527 40 H 7.131417 11.590196 8.212779 9.008862 8.943965 41 H 4.942082 9.313957 5.943857 6.566399 6.536916 42 H 4.922907 6.214561 2.327436 3.293059 4.054656 43 H 3.968051 6.627511 3.891376 2.490086 3.436593 6 7 8 9 10 6 N 0.000000 7 N 2.259058 0.000000 8 N 2.184281 1.351394 0.000000 9 N 7.974419 6.879038 6.040328 0.000000 10 N 15.541797 14.286089 13.536720 7.584294 0.000000 11 C 1.357510 1.316787 2.076760 7.940127 15.440284 12 C 1.315764 2.205701 1.345666 6.810284 14.351688 13 C 3.584025 2.421747 1.437812 4.703511 12.133331 14 C 4.255163 3.338894 2.455308 3.765424 11.340037 15 C 4.238833 3.165464 2.849662 4.616954 12.004316 16 C 4.108194 3.689565 3.427785 5.548009 12.853063 17 C 4.707683 4.247417 4.376303 6.592665 13.642736 18 C 5.415634 4.435742 4.862239 6.832541 13.612979 19 C 5.459033 3.961832 4.427996 6.114276 12.849287 20 C 4.904378 3.285438 3.448837 5.019308 12.063576 21 C 5.695825 4.534769 3.753685 2.374247 9.904367 22 C 6.711129 5.799140 4.863012 1.335828 8.877640 23 C 8.500435 7.970002 6.862315 2.299885 7.750569 24 C 8.871259 7.989276 7.030802 1.340654 6.842227 25 C 10.288750 9.284822 8.388582 2.432668 5.374177 26 C 11.309814 10.463005 9.482722 3.708864 4.818763 27 C 12.620550 11.673686 10.743529 4.846349 3.499141 28 C 13.000286 11.836959 11.030983 5.046268 2.586864 29 C 12.128728 10.814377 10.111318 4.202629 3.503085 30 C 10.761158 9.499701 8.763772 2.821338 4.821474 31 C 14.401256 13.182316 12.410043 6.442506 1.158718 32 H 2.145581 2.092183 3.114969 8.855551 16.307116 33 H 2.144345 3.227579 2.127810 6.642722 14.104942 34 H 3.952387 4.091137 3.570743 5.754520 13.085388 35 H 6.226163 5.333015 5.869399 7.741115 14.257549 36 H 6.175032 4.658856 4.145577 2.549082 9.697423 37 H 9.241417 8.880267 7.717137 3.332180 7.687865 38 H 11.177340 10.536516 9.463411 4.063950 5.616822 39 H 13.433200 12.585799 11.605106 5.807129 3.477492 40 H 12.606003 11.144345 10.552066 4.838509 3.483958 41 H 10.139811 8.737307 8.109675 2.454471 5.639452 42 H 4.200672 2.486263 2.045090 4.782475 11.975736 43 H 4.004790 3.236583 2.078591 4.666573 11.941978 11 12 13 14 15 11 C 0.000000 12 C 2.084437 0.000000 13 C 3.453467 2.515639 0.000000 14 C 4.237725 3.203302 1.543477 0.000000 15 C 3.952157 3.586316 2.540896 1.563297 0.000000 16 C 4.043192 3.696033 3.549630 2.561537 1.394291 17 C 4.429582 4.636979 4.679309 3.828358 2.392036 18 C 4.796921 5.408645 5.066556 4.355362 2.792459 19 C 4.665253 5.283158 4.387390 3.831263 2.395129 20 C 4.234388 4.445842 3.129584 2.573405 1.390431 21 C 5.580305 4.613976 2.510586 1.468524 2.417333 22 C 6.775532 5.533683 3.598684 2.560042 3.594718 23 C 8.821790 7.250450 5.670170 4.725814 5.816283 24 C 8.984308 7.651593 5.716978 4.780739 5.730663 25 C 10.335761 9.075546 7.033605 6.144004 6.998174 26 C 11.465524 10.062612 8.149823 7.277711 8.207145 27 C 12.719179 11.380233 9.382352 8.532077 9.396706 28 C 12.955132 11.800453 9.640576 8.811602 9.543920 29 C 11.972255 10.977198 8.722386 7.906699 8.531827 30 C 10.635146 9.606951 7.384522 6.537285 7.205949 31 C 14.322460 13.207098 11.011211 10.203709 10.894790 32 H 1.077018 3.123504 4.436190 5.183914 4.688830 33 H 3.141129 1.076057 2.845640 3.322474 4.000132 34 H 4.243374 3.474789 3.778441 2.786214 2.171969 35 H 5.570904 6.356618 6.137605 5.433727 3.870479 36 H 5.826135 5.203383 2.912030 2.183832 2.662874 37 H 9.667261 7.985403 6.581302 5.669854 6.774182 38 H 11.459793 9.910503 8.188067 7.323573 8.346719 39 H 13.599629 12.175469 10.260504 9.418780 10.327981 40 H 12.341199 11.502242 9.172467 8.397348 8.899923 41 H 9.906441 9.041955 6.746744 5.922042 6.466742 42 H 3.735410 3.332568 1.083584 2.172291 2.846590 43 H 4.123334 2.791412 1.088527 2.146697 3.470712 16 17 18 19 20 16 C 0.000000 17 C 1.383217 0.000000 18 C 2.426819 1.395005 0.000000 19 C 2.766458 2.370251 1.372861 0.000000 20 C 2.396520 2.732306 2.382478 1.360228 0.000000 21 C 3.540175 4.676339 4.974465 4.246738 2.979642 22 C 4.472482 5.646715 6.064587 5.451382 4.267679 23 C 6.403284 7.595962 8.191584 7.743789 6.631639 24 C 6.511705 7.599852 7.964664 7.351896 6.274556 25 C 7.810356 8.809216 9.052503 8.381433 7.380342 26 C 8.930983 9.965744 10.301862 9.698629 8.690054 27 C 10.150487 11.122294 11.366739 10.721601 9.768464 28 C 10.383726 11.254342 11.328010 10.592791 9.719231 29 C 9.443209 10.249894 10.209464 9.405235 8.572136 30 C 8.122272 8.986610 9.015263 8.227531 7.326578 31 C 11.740568 12.562998 12.574749 11.821489 10.999747 32 H 4.681334 4.777195 4.971351 4.923628 4.757697 33 H 4.033242 5.127073 6.056973 5.986680 5.063039 34 H 1.079101 2.123215 3.389754 3.843801 3.391025 35 H 3.388375 2.139210 1.084526 2.167361 3.379733 36 H 3.944283 4.863321 4.851977 3.891946 2.678764 37 H 7.254619 8.451216 9.125319 8.749273 7.655090 38 H 8.975666 10.078625 10.552823 10.035157 8.985254 39 H 11.031262 12.026966 12.331297 11.727435 10.763825 40 H 9.856143 10.565041 10.384203 9.518844 8.775198 41 H 7.454321 8.250893 8.166828 7.307636 6.443744 42 H 4.061336 5.011804 5.103530 4.177753 2.932276 43 H 4.392451 5.618053 6.104441 5.448474 4.159938 21 22 23 24 25 21 C 0.000000 22 C 1.382826 0.000000 23 C 3.793036 2.425034 0.000000 24 C 3.527406 2.222022 1.393115 0.000000 25 C 4.798575 3.597958 2.544308 1.468283 0.000000 26 C 6.015042 4.722031 3.012384 2.501616 1.397126 27 C 7.207962 5.974591 4.393093 3.767489 2.414540 28 C 7.398565 6.315926 5.202679 4.255386 2.787317 29 C 6.453387 5.531617 4.953050 3.747518 2.414461 30 C 5.091458 4.150598 3.779917 2.472142 1.397675 31 C 8.775956 7.728012 6.605693 5.683514 4.215462 32 H 6.484191 7.728417 9.833361 9.944573 11.271559 33 H 4.653199 5.332320 6.744769 7.321319 8.770743 34 H 3.867007 4.577251 6.213299 6.551023 7.915360 35 H 5.998910 7.045085 9.116412 8.856008 9.880029 36 H 1.080505 2.085884 4.455175 3.865677 4.915635 37 H 4.835817 3.483720 1.076972 2.223989 2.929048 38 H 6.196762 4.835501 2.706501 2.735155 2.157721 39 H 8.141763 6.862365 5.047390 4.641311 3.394985 40 H 6.931032 6.170199 5.894854 4.613006 3.395210 41 H 4.456865 3.756221 4.048090 2.657633 2.139977 42 H 2.695353 3.896861 6.108445 5.917587 7.108335 43 H 2.832606 3.576379 5.317496 5.502844 6.823002 26 27 28 29 30 26 C 0.000000 27 C 1.382035 0.000000 28 C 2.404001 1.397495 0.000000 29 C 2.783004 2.421319 1.397700 0.000000 30 C 2.410499 2.783389 2.404165 1.381727 0.000000 31 C 3.708796 2.445702 1.428146 2.448107 3.710288 32 H 12.435382 13.669022 13.850524 12.821035 11.501503 33 H 9.645806 10.994510 11.532416 10.818024 9.445474 34 H 8.921881 10.197376 10.571085 9.743369 8.401933 35 H 11.125230 12.142543 12.049067 10.913959 9.776236 36 H 6.239672 7.306166 7.292231 6.200657 4.906399 37 H 2.878592 4.208542 5.252180 5.286937 4.299238 38 H 1.080668 2.125146 3.377189 3.863581 3.396197 39 H 2.141969 1.080049 2.149792 3.398608 3.863415 40 H 3.863159 3.398522 2.149807 1.080178 2.141855 41 H 3.384334 3.863093 3.387746 2.141899 1.079801 42 H 8.305818 9.452749 9.564157 8.548780 7.265888 43 H 7.825865 9.078109 9.441939 8.634226 7.309176 31 32 33 34 35 31 C 0.000000 32 H 15.201165 0.000000 33 H 12.951883 4.152184 0.000000 34 H 11.955249 4.964255 3.560727 0.000000 35 H 13.251095 5.579642 7.024144 4.254083 0.000000 36 H 8.606782 6.629522 5.416629 4.505782 5.822569 37 H 6.582870 10.696237 7.375469 6.956321 10.033570 38 H 4.568866 12.464628 9.388443 8.837362 11.406359 39 H 2.663615 14.570585 11.724462 11.010627 13.108383 40 H 2.667043 13.135316 11.430806 10.256637 11.029511 41 H 4.586999 10.725041 8.990052 7.847399 8.914869 42 H 10.885325 4.574227 3.829846 4.517607 6.137535 43 H 10.816963 5.148439 2.784122 4.424754 7.181986 36 37 38 39 40 36 H 0.000000 37 H 5.529373 0.000000 38 H 6.592586 2.209891 0.000000 39 H 8.304801 4.652898 2.449317 0.000000 40 H 6.521685 6.307825 4.943704 4.288407 0.000000 41 H 4.095530 4.776707 4.284276 4.943136 2.476075 42 H 2.678932 7.081437 8.471525 10.381585 8.886876 43 H 3.385866 6.143139 7.773461 9.895076 9.165680 41 42 43 41 H 0.000000 42 H 6.528429 0.000000 43 H 6.793424 1.780319 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3366377 0.0584630 0.0557307 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.4822534459 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.4470074665 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-47478.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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3195. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 1691 217. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3182. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 2051 1761. Error on total polarization charges = 0.00602 SCF Done: E(RPW6B95D3) = -1756.79213802 A.U. after 3 cycles NFock= 3 Conv=0.93D-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 -0.000000519 -0.000000138 -0.000000322 2 9 -0.000000957 0.000001177 0.000000444 3 9 0.000000357 -0.000000219 -0.000000072 4 8 -0.000000756 -0.000000064 -0.000000260 5 1 -0.000000972 0.000000231 -0.000000073 6 7 -0.000001299 -0.000000454 -0.000000518 7 7 -0.000000531 -0.000000525 -0.000000421 8 7 -0.000000671 -0.000000563 -0.000000447 9 7 0.000000316 0.000000178 0.000000150 10 7 0.000002015 0.000000142 0.000000534 11 6 -0.000000957 -0.000000486 -0.000000452 12 6 -0.000001222 -0.000000542 -0.000000560 13 6 -0.000000380 -0.000000592 -0.000000436 14 6 -0.000000311 -0.000000243 -0.000000346 15 6 -0.000000412 0.000000473 -0.000000068 16 6 -0.000000755 0.000000465 0.000000100 17 6 -0.000000574 0.000000973 0.000000296 18 6 0.000000049 0.000001281 0.000000649 19 6 0.000000151 -0.000000646 0.000000313 20 6 -0.000000045 0.000000720 -0.000000050 21 6 0.000000084 -0.000000032 -0.000000201 22 6 -0.000000063 -0.000000241 -0.000000031 23 6 -0.000000300 -0.000000058 0.000000080 24 6 0.000000208 -0.000000151 0.000000173 25 6 0.000000622 0.000000018 0.000000116 26 6 0.000000526 -0.000000004 0.000000104 27 6 0.000000911 -0.000000086 0.000000189 28 6 0.000001356 0.000000066 0.000000289 29 6 0.000001448 0.000000140 0.000000262 30 6 0.000001078 0.000000033 0.000000244 31 6 0.000001679 0.000000156 0.000000556 32 1 -0.000000912 -0.000000459 -0.000000408 33 1 -0.000001399 -0.000000558 -0.000000576 34 1 -0.000001029 0.000000513 0.000000062 35 1 -0.000000081 0.000001017 0.000000615 36 1 0.000000363 -0.000000018 0.000000030 37 1 -0.000000447 -0.000000104 -0.000000053 38 1 0.000000183 -0.000000082 0.000000012 39 1 0.000000812 -0.000000001 0.000000225 40 1 0.000001784 0.000000146 0.000000459 41 1 0.000001142 0.000000075 0.000000246 42 1 -0.000000023 -0.000000681 -0.000000355 43 1 -0.000000472 -0.000000859 -0.000000500 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002015 RMS 0.000000609 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000690 RMS 0.000000095 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= -1.50D-11 DEPred=-1.57D-12 R= 9.56D+00 Trust test= 9.56D+00 RLast= 4.72D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 0 0 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00118 0.00374 0.00562 0.00670 0.01092 Eigenvalues --- 0.01192 0.01448 0.01524 0.01620 0.01842 Eigenvalues --- 0.01854 0.01887 0.01987 0.02093 0.02122 Eigenvalues --- 0.02124 0.02156 0.02182 0.02189 0.02216 Eigenvalues --- 0.02229 0.02235 0.02254 0.02260 0.02309 Eigenvalues --- 0.02316 0.02379 0.02430 0.02508 0.02523 Eigenvalues --- 0.02589 0.03442 0.04340 0.05220 0.05444 Eigenvalues --- 0.05612 0.06220 0.06337 0.07063 0.07480 Eigenvalues --- 0.08066 0.08121 0.09301 0.12795 0.13340 Eigenvalues --- 0.15384 0.15740 0.15838 0.15917 0.15987 Eigenvalues --- 0.16002 0.16007 0.16011 0.16043 0.16127 Eigenvalues --- 0.16250 0.16658 0.19948 0.21680 0.22053 Eigenvalues --- 0.22840 0.23067 0.23343 0.23425 0.23656 Eigenvalues --- 0.23944 0.24360 0.24790 0.24909 0.24939 Eigenvalues --- 0.25208 0.25849 0.25875 0.26305 0.26692 Eigenvalues --- 0.27597 0.31336 0.33003 0.34352 0.34673 Eigenvalues --- 0.34937 0.35396 0.35500 0.35800 0.35862 Eigenvalues --- 0.35884 0.35951 0.35999 0.36098 0.36286 Eigenvalues --- 0.36454 0.36566 0.37041 0.38380 0.39857 Eigenvalues --- 0.40607 0.41202 0.41747 0.42306 0.43012 Eigenvalues --- 0.43751 0.44637 0.45067 0.46122 0.46270 Eigenvalues --- 0.46810 0.47257 0.47452 0.47828 0.49460 Eigenvalues --- 0.49959 0.51695 0.52344 0.52817 0.53536 Eigenvalues --- 0.53623 0.54434 0.54755 0.56347 0.57064 Eigenvalues --- 0.60987 0.67491 1.28703 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 170 169 168 167 166 165 164 163 162 161 RFO step: Lambda=-6.48747362D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.17850229D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004494 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34424 0.00000 0.00000 0.00000 0.00000 3.34424 R2 3.19374 0.00000 0.00000 0.00000 0.00000 3.19374 R3 2.53761 -0.00000 0.00000 -0.00000 -0.00000 2.53761 R4 2.57882 -0.00000 0.00000 -0.00000 -0.00000 2.57881 R5 1.82276 0.00000 0.00000 0.00000 0.00000 1.82276 R6 2.66387 -0.00000 0.00000 -0.00000 -0.00000 2.66387 R7 2.56532 -0.00000 0.00000 -0.00000 -0.00000 2.56532 R8 2.48643 -0.00000 0.00000 -0.00000 -0.00000 2.48643 R9 2.55376 0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48837 -0.00000 0.00000 -0.00000 -0.00000 2.48837 R11 2.54294 0.00000 0.00000 0.00000 0.00000 2.54294 R12 2.71707 -0.00000 0.00000 -0.00000 -0.00000 2.71707 R13 2.52435 0.00000 0.00000 0.00000 0.00000 2.52435 R14 2.53347 0.00000 0.00000 0.00000 0.00000 2.53347 R15 2.18966 0.00000 0.00000 0.00000 0.00000 2.18966 R16 2.03527 -0.00000 0.00000 -0.00000 -0.00000 2.03527 R17 2.03345 0.00000 0.00000 0.00000 0.00000 2.03345 R18 2.91675 -0.00000 0.00000 0.00000 0.00000 2.91675 R19 2.04768 0.00000 0.00000 0.00000 0.00000 2.04768 R20 2.05702 0.00000 0.00000 0.00000 0.00000 2.05702 R21 2.95420 0.00000 0.00000 0.00000 0.00000 2.95420 R22 2.77511 0.00000 0.00000 0.00000 0.00000 2.77511 R23 2.63483 0.00000 0.00000 0.00000 0.00000 2.63483 R24 2.62753 -0.00000 0.00000 -0.00000 -0.00000 2.62753 R25 2.61390 -0.00000 0.00000 0.00000 0.00000 2.61390 R26 2.03921 0.00000 0.00000 0.00000 0.00000 2.03921 R27 2.63618 -0.00000 0.00000 -0.00000 -0.00000 2.63618 R28 2.59433 -0.00000 0.00000 -0.00000 -0.00000 2.59433 R29 2.04946 -0.00000 0.00000 -0.00000 -0.00000 2.04946 R30 2.57046 -0.00000 0.00000 -0.00000 -0.00000 2.57046 R31 2.61316 0.00000 0.00000 0.00000 0.00000 2.61316 R32 2.04186 0.00000 0.00000 0.00000 0.00000 2.04186 R33 2.63261 0.00000 0.00000 -0.00000 -0.00000 2.63261 R34 2.03518 0.00000 0.00000 0.00000 0.00000 2.03518 R35 2.77465 0.00000 0.00000 -0.00000 -0.00000 2.77465 R36 2.64018 0.00000 0.00000 0.00000 0.00000 2.64018 R37 2.64122 0.00000 0.00000 -0.00000 -0.00000 2.64122 R38 2.61167 0.00000 0.00000 0.00000 0.00000 2.61167 R39 2.04217 0.00000 0.00000 0.00000 0.00000 2.04217 R40 2.64088 0.00000 0.00000 0.00000 0.00000 2.64088 R41 2.04100 0.00000 0.00000 0.00000 0.00000 2.04100 R42 2.64127 0.00000 0.00000 0.00000 0.00000 2.64127 R43 2.69881 0.00000 0.00000 0.00000 0.00000 2.69881 R44 2.61109 0.00000 0.00000 0.00000 0.00000 2.61109 R45 2.04124 0.00000 0.00000 0.00000 0.00000 2.04124 R46 2.04053 0.00000 0.00000 0.00000 0.00000 2.04053 A1 1.55286 0.00000 0.00000 0.00000 0.00000 1.55286 A2 1.89948 -0.00000 0.00000 -0.00000 -0.00000 1.89948 A3 1.78828 0.00000 0.00000 0.00000 0.00000 1.78828 A4 1.78391 -0.00000 0.00000 -0.00000 -0.00000 1.78391 A5 1.91521 0.00000 0.00000 -0.00000 -0.00000 1.91521 A6 2.10281 0.00000 0.00000 -0.00000 -0.00000 2.10281 A7 2.25650 -0.00000 0.00000 -0.00000 -0.00000 2.25650 A8 1.95894 0.00000 0.00000 -0.00000 -0.00000 1.95894 A9 2.01197 0.00000 0.00000 0.00000 0.00000 2.01197 A10 2.15007 -0.00000 0.00000 0.00000 0.00000 2.15007 A11 2.12112 -0.00000 0.00000 -0.00000 -0.00000 2.12112 A12 1.92524 -0.00000 0.00000 -0.00000 -0.00000 1.92524 A13 2.21875 0.00000 0.00000 -0.00000 -0.00000 2.21875 A14 2.13919 0.00000 0.00000 0.00000 0.00000 2.13919 A15 1.93450 -0.00000 0.00000 -0.00000 -0.00000 1.93450 A16 1.87756 0.00000 0.00000 0.00000 0.00000 1.87756 A17 1.91910 0.00000 0.00000 0.00000 0.00000 1.91910 A18 1.92570 0.00000 0.00000 -0.00000 -0.00000 1.92570 A19 1.88581 -0.00000 0.00000 -0.00000 -0.00000 1.88581 A20 1.92151 -0.00000 0.00000 -0.00000 -0.00000 1.92151 A21 1.83263 -0.00000 0.00000 -0.00000 -0.00000 1.83263 A22 1.94308 0.00000 0.00000 -0.00000 -0.00000 1.94308 A23 1.95931 0.00000 0.00000 0.00000 0.00000 1.95931 A24 1.91532 0.00000 0.00000 -0.00000 -0.00000 1.91532 A25 1.97051 0.00000 0.00000 0.00000 0.00000 1.97051 A26 1.84494 -0.00000 0.00000 0.00000 0.00000 1.84494 A27 2.09276 0.00000 0.00000 -0.00000 -0.00000 2.09276 A28 2.11351 -0.00000 0.00000 -0.00000 -0.00000 2.11351 A29 2.07288 -0.00000 0.00000 0.00000 0.00000 2.07288 A30 2.07531 -0.00000 0.00000 0.00000 0.00000 2.07531 A31 2.13493 0.00000 0.00000 -0.00000 -0.00000 2.13493 A32 2.07045 0.00000 0.00000 0.00000 0.00000 2.07045 A33 2.06678 0.00000 0.00000 0.00000 0.00000 2.06678 A34 2.08972 -0.00000 0.00000 -0.00000 -0.00000 2.08972 A35 2.12474 -0.00000 0.00000 -0.00000 -0.00000 2.12474 A36 2.05626 -0.00000 0.00000 -0.00000 -0.00000 2.05626 A37 2.07205 0.00000 0.00000 0.00000 0.00000 2.07205 A38 2.15264 0.00000 0.00000 0.00000 0.00000 2.15264 A39 2.11738 0.00000 0.00000 0.00000 0.00000 2.11738 A40 2.05698 0.00000 0.00000 0.00000 0.00000 2.05699 A41 2.11133 0.00000 0.00000 0.00000 0.00000 2.11133 A42 2.11337 -0.00000 0.00000 -0.00000 -0.00000 2.11337 A43 2.22921 0.00000 0.00000 0.00000 0.00000 2.22921 A44 2.04357 -0.00000 0.00000 -0.00000 -0.00000 2.04357 A45 2.01020 -0.00000 0.00000 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2.09527 -0.00000 0.00000 0.00000 0.00000 2.09527 A65 2.09238 0.00000 0.00000 0.00000 0.00000 2.09238 A66 2.09554 0.00000 0.00000 -0.00000 -0.00000 2.09554 A67 2.09022 -0.00000 0.00000 -0.00000 -0.00000 2.09022 A68 2.09117 -0.00000 0.00000 -0.00000 -0.00000 2.09117 A69 2.10179 0.00000 0.00000 0.00000 0.00000 2.10179 A70 2.10512 0.00000 0.00000 -0.00000 -0.00000 2.10512 A71 2.07568 -0.00000 0.00000 0.00000 0.00000 2.07568 A72 2.10239 -0.00000 0.00000 0.00000 0.00000 2.10239 A73 3.14039 0.00000 0.00000 0.00000 0.00000 3.14039 A74 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D1 -0.00331 -0.00000 0.00000 -0.00000 -0.00000 -0.00331 D2 3.08612 -0.00000 0.00000 -0.00000 -0.00000 3.08612 D3 -0.00231 0.00000 0.00000 -0.00000 -0.00000 -0.00231 D4 3.13036 0.00000 0.00000 -0.00001 -0.00001 3.13035 D5 -2.86312 -0.00000 0.00000 -0.00000 -0.00000 -2.86312 D6 -0.79163 0.00000 0.00000 -0.00000 -0.00000 -0.79163 D7 1.27285 -0.00000 0.00000 -0.00000 -0.00000 1.27285 D8 0.00408 0.00000 0.00000 0.00000 0.00000 0.00409 D9 3.13865 0.00000 0.00000 0.00000 0.00000 3.13865 D10 -0.01312 -0.00000 0.00000 -0.00000 -0.00000 -0.01312 D11 3.13016 -0.00000 0.00000 -0.00000 -0.00000 3.13016 D12 -0.01427 -0.00000 0.00000 -0.00000 -0.00000 -0.01427 D13 -3.02741 0.00000 0.00000 0.00000 0.00000 -3.02741 D14 0.00631 -0.00000 0.00000 -0.00000 -0.00000 0.00631 D15 -3.12838 0.00000 0.00000 0.00000 0.00000 -3.12838 D16 0.01816 0.00000 0.00000 0.00000 0.00000 0.01816 D17 -3.12503 0.00000 0.00000 0.00000 0.00000 -3.12503 D18 3.01664 0.00000 0.00000 -0.00000 -0.00000 3.01664 D19 -0.12655 -0.00000 0.00000 -0.00000 -0.00000 -0.12656 D20 1.74106 0.00000 0.00000 -0.00000 -0.00000 1.74106 D21 -0.36561 0.00000 0.00000 -0.00000 -0.00000 -0.36561 D22 -2.45820 -0.00000 0.00000 -0.00000 -0.00000 -2.45820 D23 -1.24411 0.00000 0.00000 0.00000 0.00000 -1.24411 D24 2.93240 0.00000 0.00000 0.00000 0.00000 2.93240 D25 0.83981 -0.00000 0.00000 0.00000 0.00000 0.83981 D26 0.00822 0.00000 0.00000 0.00000 0.00000 0.00822 D27 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0.00000 0.00000 0.00008 0.00008 -3.04872 D83 -3.13844 -0.00000 0.00000 0.00000 0.00000 -3.13844 D84 0.01037 0.00000 0.00000 0.00001 0.00001 0.01038 D85 0.00330 -0.00000 0.00000 0.00000 0.00000 0.00331 D86 -3.13107 0.00000 0.00000 0.00001 0.00001 -3.13106 D87 3.13867 -0.00000 0.00000 -0.00000 -0.00000 3.13867 D88 -0.00176 0.00000 0.00000 -0.00000 -0.00000 -0.00176 D89 -0.00307 -0.00000 0.00000 -0.00000 -0.00000 -0.00307 D90 3.13969 0.00000 0.00000 -0.00000 -0.00000 3.13968 D91 -0.00119 0.00000 0.00000 -0.00000 -0.00000 -0.00119 D92 -3.14033 0.00000 0.00000 0.00000 0.00000 -3.14032 D93 3.13331 -0.00000 0.00000 -0.00001 -0.00001 3.13330 D94 -0.00583 -0.00000 0.00000 -0.00000 -0.00000 -0.00583 D95 -0.00119 -0.00000 0.00000 -0.00000 -0.00000 -0.00119 D96 3.14154 -0.00000 0.00000 -0.00000 -0.00000 3.14154 D97 3.13796 -0.00000 0.00000 -0.00000 -0.00000 3.13796 D98 -0.00250 -0.00000 0.00000 -0.00000 -0.00000 -0.00250 D99 0.00142 -0.00000 0.00000 0.00000 0.00000 0.00142 D100 -3.14100 -0.00000 0.00000 0.00000 0.00000 -3.14100 D101 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D102 -0.00054 -0.00000 0.00000 -0.00000 -0.00000 -0.00054 D103 0.00073 0.00000 0.00000 0.00000 0.00000 0.00073 D104 3.14114 -0.00000 0.00000 0.00000 0.00000 3.14114 D105 -3.14003 0.00000 0.00000 0.00000 0.00000 -3.14003 D106 0.00038 -0.00000 0.00000 0.00000 0.00000 0.00038 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000274 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-1.855072D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230403 5.330081 7.763594 2 9 0 -0.203580 7.355467 1.467815 3 9 0 3.054961 10.102377 4.835544 4 8 0 2.795729 5.892480 5.092396 5 1 0 1.848567 5.713669 5.056486 6 7 0 4.825363 6.249997 1.486281 7 7 0 4.794787 8.246429 2.543005 8 7 0 4.713261 7.233225 3.433530 9 7 0 1.924308 7.702737 8.770839 10 7 0 -0.168178 9.200034 15.905342 11 6 0 4.864257 7.603924 1.395709 12 6 0 4.719656 6.055137 2.783234 13 6 0 4.478087 7.503251 4.826039 14 6 0 2.992691 7.285276 5.184377 15 6 0 2.086301 8.055948 4.170265 16 6 0 1.291248 7.347111 3.270549 17 6 0 0.557321 8.048060 2.330701 18 6 0 0.529622 9.442670 2.312423 19 6 0 1.357745 10.111270 3.179563 20 6 0 2.141021 9.441480 4.067300 21 6 0 2.641615 7.810407 6.510102 22 6 0 2.259313 7.094466 7.629692 23 6 0 1.765532 5.490816 9.380486 24 6 0 1.654976 6.829081 9.751420 25 6 0 1.266450 7.316553 11.080809 26 6 0 1.070532 6.442323 12.152862 27 6 0 0.701309 6.922712 13.395006 28 6 0 0.523250 8.296110 13.582259 29 6 0 0.719638 9.179039 12.516692 30 6 0 1.088433 8.688651 11.278677 31 6 0 0.141663 8.795876 14.864534 32 1 0 4.952245 8.129941 0.460010 33 1 0 4.647762 5.110978 3.294403 34 1 0 1.281000 6.268640 3.235133 35 1 0 -0.185294 9.941299 1.667085 36 1 0 2.660977 8.883473 6.635189 37 1 0 1.585598 4.618594 9.986062 38 1 0 1.211546 5.378279 12.027295 39 1 0 0.551938 6.243787 14.221600 40 1 0 0.581496 10.239919 12.665806 41 1 0 1.242722 9.360564 10.447594 42 1 0 4.763435 8.531799 5.012638 43 1 0 5.075294 6.832069 5.440655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.047219 0.000000 3 F 5.659345 5.431869 0.000000 4 O 2.787685 4.926842 4.225685 0.000000 5 H 2.760684 4.448074 4.556859 0.964561 0.000000 6 N 6.854541 5.149045 5.403029 4.153469 4.679244 7 N 6.506590 5.189751 3.424510 4.004586 4.627383 8 N 5.341910 5.296631 3.598283 2.868164 3.626225 9 N 2.595714 7.614634 4.745861 4.191342 4.214089 10 N 9.328333 14.554926 11.564743 11.689502 11.572367 11 C 7.256550 5.074436 4.620420 4.568736 5.105755 12 C 5.614808 5.259224 4.833563 3.010013 3.677965 13 C 4.289986 5.763464 2.963247 2.344325 3.189057 14 C 3.325092 4.902439 2.839299 1.409658 1.948159 15 C 4.512552 3.610743 2.359825 2.456462 2.515586 16 C 5.013769 2.341886 3.626484 2.774625 2.483608 17 C 6.301027 1.342843 4.090558 4.157397 3.814000 18 C 7.037139 2.367988 3.630247 5.046518 4.814037 19 C 6.680916 3.600315 2.371264 4.850249 4.806520 20 C 5.529393 4.075037 1.364650 3.751649 3.867892 21 C 2.809334 5.807475 2.868471 2.389997 2.671748 22 C 1.769695 6.640986 4.181848 2.858388 2.949017 23 C 1.690053 8.364490 6.601941 4.428358 4.330535 24 C 2.555302 8.505846 6.069618 4.887233 4.829496 25 C 3.984870 9.724822 7.068446 6.342536 6.261035 26 C 4.674191 10.799418 8.418854 7.288952 7.175990 27 C 6.048752 11.969294 9.429440 8.624460 8.503464 28 C 6.750449 12.172627 9.283167 9.111497 9.006347 29 C 6.299907 11.236344 8.081233 8.380441 8.302888 30 C 4.993986 9.984974 6.883300 7.000251 6.938587 31 C 8.172999 13.478355 10.524965 10.534157 10.421676 32 H 8.281907 5.310180 5.160958 5.578153 6.049692 33 H 5.085794 5.648864 5.461336 2.696951 3.362092 34 H 4.721146 2.551193 4.517277 2.425969 1.986819 35 H 8.016630 2.593564 4.534791 6.083765 5.787701 36 H 3.753037 6.102642 2.208999 3.368146 3.633176 37 H 2.421022 9.124262 7.665425 5.199535 5.056586 38 H 4.384009 10.835796 8.799805 7.132101 7.007886 39 H 6.734830 12.824417 10.452363 9.407464 9.271547 40 H 7.131416 11.590143 8.212792 9.008862 8.943946 41 H 4.942081 9.313895 5.943871 6.566398 6.536891 42 H 4.922907 6.214561 2.327437 3.293059 4.054656 43 H 3.968050 6.627511 3.891377 2.490086 3.436593 6 7 8 9 10 6 N 0.000000 7 N 2.259058 0.000000 8 N 2.184281 1.351394 0.000000 9 N 7.974419 6.879038 6.040328 0.000000 10 N 15.541799 14.286093 13.536724 7.584295 0.000000 11 C 1.357510 1.316787 2.076760 7.940127 15.440286 12 C 1.315764 2.205701 1.345666 6.810284 14.351690 13 C 3.584025 2.421747 1.437812 4.703512 12.133334 14 C 4.255162 3.338894 2.455308 3.765425 11.340039 15 C 4.238831 3.165463 2.849662 4.616955 12.004318 16 C 4.108192 3.689564 3.427785 5.548011 12.853064 17 C 4.707681 4.247415 4.376303 6.592668 13.642737 18 C 5.415631 4.435740 4.862239 6.832544 13.612981 19 C 5.459030 3.961829 4.427994 6.114277 12.849290 20 C 4.904377 3.285437 3.448837 5.019309 12.063579 21 C 5.695825 4.534768 3.753685 2.374248 9.904370 22 C 6.711129 5.799141 4.863013 1.335828 8.877641 23 C 8.500435 7.970002 6.862316 2.299886 7.750567 24 C 8.871258 7.989276 7.030802 1.340654 6.842227 25 C 10.288750 9.284822 8.388583 2.432669 5.374177 26 C 11.309806 10.462993 9.482708 3.708862 4.818763 27 C 12.620543 11.673676 10.743518 4.846348 3.499142 28 C 13.000287 11.836961 11.030985 5.046268 2.586864 29 C 12.128736 10.814390 10.111333 4.202632 3.503085 30 C 10.761167 9.499716 8.763788 2.821342 4.821474 31 C 14.401257 13.182319 12.410046 6.442507 1.158718 32 H 2.145581 2.092183 3.114969 8.855551 16.307119 33 H 2.144345 3.227579 2.127810 6.642722 14.104944 34 H 3.952384 4.091135 3.570742 5.754521 13.085388 35 H 6.226161 5.333012 5.869398 7.741117 14.257550 36 H 6.175032 4.658856 4.145577 2.549082 9.697426 37 H 9.241420 8.880269 7.717140 3.332181 7.687861 38 H 11.177323 10.536492 9.463384 4.063944 5.616823 39 H 13.433189 12.585782 11.605087 5.807127 3.477492 40 H 12.606018 11.144368 10.552091 4.838513 3.483958 41 H 10.139827 8.737333 8.109705 2.454477 5.639452 42 H 4.200673 2.486264 2.045090 4.782475 11.975741 43 H 4.004791 3.236584 2.078591 4.666573 11.941982 11 12 13 14 15 11 C 0.000000 12 C 2.084437 0.000000 13 C 3.453467 2.515639 0.000000 14 C 4.237724 3.203301 1.543477 0.000000 15 C 3.952155 3.586315 2.540896 1.563298 0.000000 16 C 4.043189 3.696032 3.549630 2.561537 1.394291 17 C 4.429578 4.636977 4.679309 3.828359 2.392036 18 C 4.796917 5.408644 5.066556 4.355362 2.792459 19 C 4.665248 5.283155 4.387389 3.831262 2.395127 20 C 4.234386 4.445841 3.129584 2.573406 1.390430 21 C 5.580304 4.613976 2.510586 1.468525 2.417334 22 C 6.775532 5.533683 3.598685 2.560042 3.594720 23 C 8.821791 7.250451 5.670170 4.725816 5.816287 24 C 8.984307 7.651592 5.716978 4.780740 5.730666 25 C 10.335761 9.075546 7.033606 6.144005 6.998177 26 C 11.465514 10.062601 8.149806 7.277709 8.207157 27 C 12.719172 11.380224 9.382338 8.532076 9.396716 28 C 12.955134 11.800455 9.640578 8.811603 9.543922 29 C 11.972265 10.977209 8.722405 7.906703 8.531820 30 C 10.635156 9.606962 7.384542 6.537290 7.205941 31 C 14.322462 13.207099 11.011214 10.203711 10.894792 32 H 1.077018 3.123504 4.436190 5.183913 4.688828 33 H 3.141129 1.076057 2.845640 3.322473 4.000132 34 H 4.243371 3.474788 3.778440 2.786214 2.171969 35 H 5.570900 6.356617 6.137605 5.433727 3.870479 36 H 5.826134 5.203383 2.912031 2.183832 2.662874 37 H 9.667263 7.985405 6.581305 5.669857 6.774186 38 H 11.459774 9.910481 8.188033 7.323568 8.346738 39 H 13.599616 12.175453 10.260480 9.418777 10.327997 40 H 12.341216 11.502260 9.172498 8.397354 8.899910 41 H 9.906459 9.041976 6.746783 5.922049 6.466723 42 H 3.735411 3.332568 1.083584 2.172291 2.846590 43 H 4.123334 2.791413 1.088528 2.146697 3.470712 16 17 18 19 20 16 C 0.000000 17 C 1.383217 0.000000 18 C 2.426819 1.395005 0.000000 19 C 2.766455 2.370249 1.372860 0.000000 20 C 2.396520 2.732307 2.382479 1.360227 0.000000 21 C 3.540175 4.676340 4.974466 4.246738 2.979643 22 C 4.472484 5.646718 6.064590 5.451383 4.267681 23 C 6.403289 7.595968 8.191590 7.743793 6.631642 24 C 6.511708 7.599856 7.964669 7.351898 6.274558 25 C 7.810359 8.809219 9.052507 8.381436 7.380345 26 C 8.931005 9.965773 10.301889 9.698647 8.690063 27 C 10.150506 11.122319 11.366764 10.721618 9.768473 28 C 10.383727 11.254344 11.328012 10.592794 9.719234 29 C 9.443191 10.249872 10.209443 9.405223 8.572131 30 C 8.122253 8.986585 9.015239 8.227516 7.326572 31 C 11.740569 12.563000 12.574751 11.821492 10.999750 32 H 4.681331 4.777190 4.971347 4.923623 4.757695 33 H 4.033242 5.127072 6.056972 5.986678 5.063039 34 H 1.079101 2.123215 3.389754 3.843798 3.391026 35 H 3.388375 2.139210 1.084526 2.167360 3.379733 36 H 3.944283 4.863321 4.851977 3.891947 2.678764 37 H 7.254624 8.451221 9.125324 8.749276 7.655094 38 H 8.975704 10.078674 10.552869 10.035185 8.985268 39 H 11.031293 12.027007 12.331336 11.727460 10.763838 40 H 9.856112 10.565000 10.384164 9.518820 8.775188 41 H 7.454282 8.250842 8.166778 7.307603 6.443729 42 H 4.061336 5.011804 5.103531 4.177753 2.932275 43 H 4.392452 5.618053 6.104441 5.448473 4.159938 21 22 23 24 25 21 C 0.000000 22 C 1.382826 0.000000 23 C 3.793037 2.425035 0.000000 24 C 3.527407 2.222022 1.393115 0.000000 25 C 4.798576 3.597959 2.544307 1.468283 0.000000 26 C 6.015039 4.722029 3.012385 2.501616 1.397126 27 C 7.207960 5.974590 4.393093 3.767488 2.414540 28 C 7.398567 6.315926 5.202677 4.255386 2.787317 29 C 6.453392 5.531620 4.953047 3.747518 2.414461 30 C 5.091463 4.150600 3.779913 2.472142 1.397675 31 C 8.775958 7.728013 6.605692 5.683514 4.215462 32 H 6.484191 7.728417 9.833362 9.944572 11.271559 33 H 4.653199 5.332320 6.744770 7.321319 8.770743 34 H 3.867007 4.577252 6.213304 6.551026 7.915362 35 H 5.998911 7.045087 9.116418 8.856013 9.880033 36 H 1.080505 2.085884 4.455176 3.865677 4.915636 37 H 4.835818 3.483721 1.076972 2.223988 2.929046 38 H 6.196754 4.835497 2.706504 2.735154 2.157721 39 H 8.141759 6.862363 5.047391 4.641311 3.394985 40 H 6.931040 6.170202 5.894850 4.613006 3.395210 41 H 4.456875 3.756225 4.048086 2.657634 2.139978 42 H 2.695353 3.896861 6.108445 5.917586 7.108335 43 H 2.832606 3.576379 5.317495 5.502843 6.823002 26 27 28 29 30 26 C 0.000000 27 C 1.382035 0.000000 28 C 2.404001 1.397495 0.000000 29 C 2.783004 2.421319 1.397700 0.000000 30 C 2.410500 2.783389 2.404165 1.381727 0.000000 31 C 3.708797 2.445703 1.428147 2.448108 3.710288 32 H 12.435375 13.669015 13.850525 12.821043 11.501511 33 H 9.645794 10.994500 11.532417 10.818035 9.445485 34 H 8.921903 10.197395 10.571085 9.743351 8.401913 35 H 11.125262 12.142573 12.049069 10.913932 9.776207 36 H 6.239667 7.306162 7.292233 6.200664 4.906408 37 H 2.878594 4.208542 5.252175 5.286931 4.299231 38 H 1.080668 2.125147 3.377189 3.863582 3.396197 39 H 2.141969 1.080049 2.149793 3.398608 3.863415 40 H 3.863160 3.398522 2.149808 1.080178 2.141855 41 H 3.384334 3.863093 3.387747 2.141900 1.079801 42 H 8.305796 9.452731 9.564159 8.548804 7.265913 43 H 7.825839 9.078087 9.441941 8.634252 7.309204 31 32 33 34 35 31 C 0.000000 32 H 15.201167 0.000000 33 H 12.951885 4.152184 0.000000 34 H 11.955249 4.964251 3.560727 0.000000 35 H 13.251097 5.579638 7.024143 4.254083 0.000000 36 H 8.606784 6.629521 5.416629 4.505781 5.822569 37 H 6.582866 10.696239 7.375472 6.956326 10.033575 38 H 4.568867 12.464612 9.388420 8.837402 11.406414 39 H 2.663616 14.570574 11.724447 11.010658 13.108430 40 H 2.667043 13.135331 11.430824 10.256606 11.029461 41 H 4.586999 10.725056 8.990073 7.847360 8.914809 42 H 10.885329 4.574228 3.829847 4.517607 6.137535 43 H 10.816966 5.148440 2.784121 4.424753 7.181986 36 37 38 39 40 36 H 0.000000 37 H 5.529374 0.000000 38 H 6.592575 2.209902 0.000000 39 H 8.304794 4.652901 2.449319 0.000000 40 H 6.521697 6.307816 4.943704 4.288407 0.000000 41 H 4.095546 4.776699 4.284276 4.943136 2.476076 42 H 2.678932 7.081439 8.471483 10.381555 8.886916 43 H 3.385867 6.143141 7.773409 9.895040 9.165723 41 42 43 41 H 0.000000 42 H 6.528478 0.000000 43 H 6.793477 1.780319 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3366379 0.0584630 0.0557306 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.4820696340 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.4468236542 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-47478.chk" B after Tr= -0.000063 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= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 380. Iteration 1 A*A^-1 deviation from orthogonality is 2.57D-15 for 3308 2647. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 380. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2477 1690. Error on total polarization charges = 0.00602 SCF Done: E(RPW6B95D3) = -1756.79213802 A.U. after 5 cycles NFock= 5 Conv=0.65D-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 -0.000000633 -0.000000022 -0.000000062 2 9 -0.000001018 0.000001061 0.000000324 3 9 0.000000670 -0.000000024 0.000000222 4 8 -0.000000981 -0.000000071 -0.000000150 5 1 -0.000000804 0.000000211 -0.000000044 6 7 -0.000001486 -0.000000490 -0.000000606 7 7 -0.000000521 -0.000000558 -0.000000365 8 7 -0.000000800 -0.000000560 -0.000000509 9 7 0.000000368 -0.000000209 -0.000000028 10 7 0.000002030 0.000000112 0.000000465 11 6 -0.000000808 -0.000000496 -0.000000442 12 6 -0.000001013 -0.000000520 -0.000000480 13 6 -0.000000410 -0.000000607 -0.000000308 14 6 -0.000000465 -0.000000039 -0.000000169 15 6 -0.000000182 -0.000000147 0.000000245 16 6 -0.000000622 0.000000593 0.000000121 17 6 -0.000000629 0.000000707 0.000000344 18 6 -0.000000405 0.000000510 0.000000187 19 6 0.000000203 0.000001397 0.000000293 20 6 0.000000082 -0.000000239 0.000000155 21 6 -0.000000084 -0.000000186 0.000000106 22 6 -0.000000014 0.000000023 -0.000000041 23 6 -0.000000185 -0.000000022 -0.000000215 24 6 0.000000264 0.000000073 -0.000000119 25 6 0.000000600 -0.000000012 0.000000162 26 6 0.000000528 -0.000000009 0.000000062 27 6 0.000000838 0.000000110 0.000000225 28 6 0.000001349 0.000000030 0.000000307 29 6 0.000001450 0.000000060 0.000000432 30 6 0.000001100 0.000000025 0.000000245 31 6 0.000001755 0.000000081 0.000000364 32 1 -0.000000924 -0.000000437 -0.000000455 33 1 -0.000001386 -0.000000514 -0.000000596 34 1 -0.000001051 0.000000564 0.000000074 35 1 -0.000000197 0.000001143 0.000000504 36 1 0.000000354 -0.000000231 -0.000000015 37 1 -0.000000391 0.000000041 -0.000000159 38 1 0.000000131 -0.000000009 0.000000009 39 1 0.000000793 0.000000035 0.000000142 40 1 0.000001833 0.000000078 0.000000441 41 1 0.000001175 0.000000034 0.000000305 42 1 -0.000000015 -0.000000698 -0.000000393 43 1 -0.000000499 -0.000000792 -0.000000576 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002030 RMS 0.000000605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000565 RMS 0.000000090 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= 3.91D-11 DEPred=-1.86D-11 R=-2.11D+00 Trust test=-2.11D+00 RLast= 1.51D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 0 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 -1 -1 0 0 -1 Eigenvalues --- 0.00118 0.00374 0.00562 0.00670 0.01092 Eigenvalues --- 0.01192 0.01448 0.01524 0.01620 0.01842 Eigenvalues --- 0.01854 0.01887 0.01987 0.02093 0.02122 Eigenvalues --- 0.02124 0.02156 0.02182 0.02189 0.02216 Eigenvalues --- 0.02229 0.02235 0.02254 0.02260 0.02309 Eigenvalues --- 0.02316 0.02379 0.02430 0.02508 0.02523 Eigenvalues --- 0.02589 0.03442 0.04340 0.05220 0.05444 Eigenvalues --- 0.05612 0.06220 0.06337 0.07063 0.07480 Eigenvalues --- 0.08066 0.08121 0.09301 0.12795 0.13340 Eigenvalues --- 0.15384 0.15740 0.15838 0.15917 0.15987 Eigenvalues --- 0.16002 0.16007 0.16011 0.16043 0.16127 Eigenvalues --- 0.16250 0.16658 0.19948 0.21680 0.22053 Eigenvalues --- 0.22840 0.23067 0.23343 0.23425 0.23656 Eigenvalues --- 0.23944 0.24360 0.24790 0.24909 0.24939 Eigenvalues --- 0.25208 0.25849 0.25875 0.26305 0.26692 Eigenvalues --- 0.27597 0.31336 0.33003 0.34352 0.34673 Eigenvalues --- 0.34937 0.35396 0.35500 0.35800 0.35862 Eigenvalues --- 0.35884 0.35951 0.35999 0.36098 0.36286 Eigenvalues --- 0.36454 0.36566 0.37041 0.38380 0.39857 Eigenvalues --- 0.40607 0.41202 0.41747 0.42306 0.43012 Eigenvalues --- 0.43751 0.44637 0.45067 0.46122 0.46270 Eigenvalues --- 0.46810 0.47257 0.47452 0.47828 0.49460 Eigenvalues --- 0.49959 0.51695 0.52344 0.52817 0.53536 Eigenvalues --- 0.53623 0.54434 0.54755 0.56347 0.57064 Eigenvalues --- 0.60987 0.67491 1.28703 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 171 170 169 168 167 166 165 164 163 162 RFO step: Lambda=-6.71058907D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.44518 0.55482 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002474 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34424 -0.00000 -0.00000 0.00000 -0.00000 3.34424 R2 3.19374 -0.00000 -0.00000 0.00000 -0.00000 3.19374 R3 2.53761 0.00000 0.00000 -0.00000 0.00000 2.53761 R4 2.57881 0.00000 0.00000 0.00000 0.00000 2.57882 R5 1.82276 -0.00000 -0.00000 0.00000 -0.00000 1.82276 R6 2.66387 0.00000 0.00000 0.00000 0.00000 2.66387 R7 2.56532 0.00000 0.00000 -0.00000 0.00000 2.56532 R8 2.48643 0.00000 0.00000 0.00000 0.00000 2.48643 R9 2.55376 -0.00000 -0.00000 0.00000 -0.00000 2.55376 R10 2.48837 0.00000 0.00000 -0.00000 0.00000 2.48837 R11 2.54294 -0.00000 -0.00000 -0.00000 -0.00000 2.54294 R12 2.71707 0.00000 0.00000 0.00000 0.00000 2.71707 R13 2.52435 -0.00000 -0.00000 0.00000 -0.00000 2.52435 R14 2.53347 -0.00000 -0.00000 0.00000 -0.00000 2.53347 R15 2.18966 -0.00000 -0.00000 -0.00000 -0.00000 2.18966 R16 2.03527 0.00000 0.00000 -0.00000 0.00000 2.03527 R17 2.03345 -0.00000 -0.00000 0.00000 -0.00000 2.03345 R18 2.91675 0.00000 -0.00000 -0.00000 -0.00000 2.91675 R19 2.04768 -0.00000 -0.00000 0.00000 -0.00000 2.04768 R20 2.05702 -0.00000 -0.00000 0.00000 -0.00000 2.05702 R21 2.95420 -0.00000 -0.00000 -0.00000 -0.00000 2.95420 R22 2.77511 -0.00000 -0.00000 0.00000 -0.00000 2.77511 R23 2.63483 -0.00000 -0.00000 -0.00000 -0.00000 2.63483 R24 2.62753 0.00000 0.00000 -0.00000 0.00000 2.62753 R25 2.61390 0.00000 -0.00000 -0.00000 -0.00000 2.61390 R26 2.03921 -0.00000 -0.00000 -0.00000 -0.00000 2.03921 R27 2.63618 0.00000 0.00000 -0.00000 0.00000 2.63618 R28 2.59433 0.00000 0.00000 -0.00000 0.00000 2.59433 R29 2.04946 0.00000 0.00000 -0.00000 0.00000 2.04946 R30 2.57046 0.00000 0.00000 -0.00000 0.00000 2.57046 R31 2.61316 -0.00000 -0.00000 0.00000 -0.00000 2.61316 R32 2.04186 -0.00000 -0.00000 0.00000 -0.00000 2.04186 R33 2.63261 -0.00000 0.00000 -0.00000 0.00000 2.63261 R34 2.03518 -0.00000 -0.00000 0.00000 -0.00000 2.03518 R35 2.77465 -0.00000 0.00000 -0.00000 0.00000 2.77465 R36 2.64018 -0.00000 -0.00000 -0.00000 -0.00000 2.64018 R37 2.64122 -0.00000 0.00000 0.00000 0.00000 2.64122 R38 2.61167 -0.00000 -0.00000 0.00000 -0.00000 2.61167 R39 2.04217 -0.00000 -0.00000 0.00000 -0.00000 2.04217 R40 2.64088 -0.00000 -0.00000 0.00000 -0.00000 2.64088 R41 2.04100 -0.00000 -0.00000 0.00000 -0.00000 2.04100 R42 2.64127 -0.00000 -0.00000 0.00000 -0.00000 2.64127 R43 2.69881 -0.00000 -0.00000 0.00000 -0.00000 2.69881 R44 2.61109 -0.00000 -0.00000 0.00000 -0.00000 2.61109 R45 2.04124 -0.00000 -0.00000 0.00000 -0.00000 2.04124 R46 2.04053 -0.00000 -0.00000 0.00000 -0.00000 2.04053 A1 1.55286 -0.00000 -0.00000 -0.00000 -0.00000 1.55286 A2 1.89948 0.00000 0.00000 0.00000 0.00000 1.89948 A3 1.78828 -0.00000 -0.00000 -0.00000 -0.00000 1.78828 A4 1.78391 0.00000 0.00000 -0.00000 0.00000 1.78391 A5 1.91521 -0.00000 0.00000 -0.00000 0.00000 1.91521 A6 2.10281 -0.00000 0.00000 0.00000 0.00000 2.10281 A7 2.25650 0.00000 0.00000 0.00000 0.00000 2.25650 A8 1.95894 -0.00000 0.00000 -0.00000 0.00000 1.95894 A9 2.01197 -0.00000 -0.00000 0.00000 0.00000 2.01197 A10 2.15007 0.00000 -0.00000 -0.00000 -0.00000 2.15007 A11 2.12112 0.00000 0.00000 0.00000 0.00000 2.12112 A12 1.92524 0.00000 0.00000 0.00000 0.00000 1.92524 A13 2.21875 -0.00000 0.00000 0.00000 0.00000 2.21875 A14 2.13919 -0.00000 -0.00000 -0.00000 -0.00000 2.13919 A15 1.93450 0.00000 0.00000 0.00000 0.00000 1.93450 A16 1.87756 -0.00000 -0.00000 -0.00000 -0.00000 1.87756 A17 1.91910 -0.00000 -0.00000 0.00000 0.00000 1.91910 A18 1.92570 -0.00000 0.00000 -0.00000 0.00000 1.92570 A19 1.88581 -0.00000 0.00000 0.00000 0.00000 1.88581 A20 1.92151 0.00000 0.00000 -0.00000 -0.00000 1.92151 A21 1.83263 0.00000 0.00000 -0.00000 0.00000 1.83263 A22 1.94308 0.00000 0.00000 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0.00000 0.00000 0.00000 -0.00583 D95 -0.00119 0.00000 0.00000 0.00000 0.00000 -0.00119 D96 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 D97 3.13796 0.00000 0.00000 -0.00000 0.00000 3.13796 D98 -0.00250 0.00000 0.00000 0.00000 0.00000 -0.00250 D99 0.00142 0.00000 -0.00000 -0.00000 -0.00000 0.00142 D100 -3.14100 0.00000 -0.00000 -0.00000 -0.00000 -3.14100 D101 -3.14131 0.00000 0.00000 -0.00000 0.00000 -3.14131 D102 -0.00054 0.00000 0.00000 -0.00000 0.00000 -0.00054 D103 0.00073 -0.00000 -0.00000 -0.00000 -0.00000 0.00073 D104 3.14114 0.00000 -0.00000 0.00000 -0.00000 3.14114 D105 -3.14003 -0.00000 -0.00000 -0.00000 -0.00000 -3.14003 D106 0.00038 0.00000 -0.00000 0.00000 -0.00000 0.00038 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000151 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.828164D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230414 5.330083 7.763596 2 9 0 -0.203581 7.355446 1.467817 3 9 0 3.054947 10.102379 4.835541 4 8 0 2.795738 5.892481 5.092399 5 1 0 1.848577 5.713665 5.056490 6 7 0 4.825370 6.250006 1.486281 7 7 0 4.794782 8.246439 2.543003 8 7 0 4.713262 7.233235 3.433530 9 7 0 1.924307 7.702738 8.770838 10 7 0 -0.168177 9.200035 15.905342 11 6 0 4.864257 7.603932 1.395708 12 6 0 4.719664 6.055146 2.783236 13 6 0 4.478087 7.503261 4.826039 14 6 0 2.992692 7.285279 5.184377 15 6 0 2.086297 8.055943 4.170265 16 6 0 1.291247 7.347101 3.270550 17 6 0 0.557316 8.048045 2.330702 18 6 0 0.529609 9.442655 2.312422 19 6 0 1.357729 10.111261 3.179561 20 6 0 2.141010 9.441476 4.067298 21 6 0 2.641614 7.810410 6.510102 22 6 0 2.259316 7.094468 7.629692 23 6 0 1.765542 5.490817 9.380487 24 6 0 1.654978 6.829082 9.751420 25 6 0 1.266451 7.316553 11.080808 26 6 0 1.070490 6.442320 12.152851 27 6 0 0.701267 6.922708 13.394995 28 6 0 0.523251 8.296111 13.582259 29 6 0 0.719681 9.179044 12.516703 30 6 0 1.088476 8.688655 11.278688 31 6 0 0.141664 8.795877 14.864534 32 1 0 4.952243 8.129949 0.460009 33 1 0 4.647775 5.110988 3.294406 34 1 0 1.281006 6.268630 3.235136 35 1 0 -0.185310 9.941278 1.667084 36 1 0 2.660969 8.883475 6.635187 37 1 0 1.585616 4.618594 9.986064 38 1 0 1.211466 5.378271 12.027275 39 1 0 0.551861 6.243781 14.221579 40 1 0 0.581574 10.239927 12.665826 41 1 0 1.242797 9.360571 10.447613 42 1 0 4.763429 8.531811 5.012636 43 1 0 5.075297 6.832084 5.440655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.047217 0.000000 3 F 5.659344 5.431869 0.000000 4 O 2.787683 4.926842 4.225684 0.000000 5 H 2.760681 4.448075 4.556858 0.964561 0.000000 6 N 6.854541 5.149047 5.403028 4.153470 4.679246 7 N 6.506589 5.189752 3.424510 4.004587 4.627384 8 N 5.341909 5.296632 3.598282 2.868164 3.626226 9 N 2.595714 7.614633 4.745860 4.191341 4.214087 10 N 9.328333 14.554927 11.564741 11.689501 11.572367 11 C 7.256550 5.074438 4.620421 4.568738 5.105758 12 C 5.614808 5.259225 4.833563 3.010015 3.677966 13 C 4.289985 5.763464 2.963247 2.344325 3.189057 14 C 3.325090 4.902439 2.839298 1.409658 1.948159 15 C 4.512550 3.610743 2.359825 2.456462 2.515586 16 C 5.013767 2.341886 3.626484 2.774625 2.483608 17 C 6.301024 1.342844 4.090558 4.157398 3.814000 18 C 7.037136 2.367988 3.630247 5.046518 4.814037 19 C 6.680915 3.600316 2.371265 4.850250 4.806521 20 C 5.529391 4.075037 1.364650 3.751648 3.867892 21 C 2.809333 5.807475 2.868470 2.389997 2.671748 22 C 1.769695 6.640985 4.181846 2.858387 2.949016 23 C 1.690053 8.364486 6.601939 4.428356 4.330532 24 C 2.555302 8.505844 6.069617 4.887231 4.829493 25 C 3.984870 9.724819 7.068445 6.342535 6.261033 26 C 4.674191 10.799399 8.418856 7.288949 7.175981 27 C 6.048752 11.969277 9.429441 8.624458 8.503457 28 C 6.750450 12.172627 9.283166 9.111496 9.006346 29 C 6.299908 11.236361 8.081229 8.380441 8.302893 30 C 4.993987 9.984991 6.883296 7.000250 6.938593 31 C 8.173000 13.478355 10.524964 10.534155 10.421675 32 H 8.281907 5.310183 5.160958 5.578155 6.049695 33 H 5.085793 5.648864 5.461335 2.696952 3.362093 34 H 4.721143 2.551193 4.517277 2.425969 1.986820 35 H 8.016627 2.593563 4.534792 6.083765 5.787701 36 H 3.753036 6.102642 2.208998 3.368146 3.633176 37 H 2.421021 9.124260 7.665423 5.199532 5.056583 38 H 4.384009 10.835762 8.799810 7.132099 7.007870 39 H 6.734830 12.824389 10.452365 9.407461 9.271535 40 H 7.131417 11.590172 8.212786 9.008862 8.943955 41 H 4.942082 9.313929 5.943864 6.566399 6.536903 42 H 4.922907 6.214561 2.327436 3.293059 4.054656 43 H 3.968050 6.627511 3.891376 2.490086 3.436593 6 7 8 9 10 6 N 0.000000 7 N 2.259058 0.000000 8 N 2.184281 1.351394 0.000000 9 N 7.974419 6.879038 6.040328 0.000000 10 N 15.541798 14.286091 13.536722 7.584295 0.000000 11 C 1.357510 1.316787 2.076760 7.940127 15.440285 12 C 1.315764 2.205701 1.345666 6.810284 14.351689 13 C 3.584025 2.421747 1.437812 4.703512 12.133332 14 C 4.255163 3.338894 2.455308 3.765424 11.340038 15 C 4.238832 3.165464 2.849662 4.616954 12.004317 16 C 4.108194 3.689565 3.427785 5.548010 12.853064 17 C 4.707682 4.247417 4.376303 6.592666 13.642737 18 C 5.415633 4.435741 4.862239 6.832542 13.612981 19 C 5.459031 3.961830 4.427994 6.114277 12.849289 20 C 4.904378 3.285437 3.448837 5.019309 12.063578 21 C 5.695825 4.534769 3.753685 2.374247 9.904368 22 C 6.711129 5.799141 4.863012 1.335828 8.877641 23 C 8.500435 7.970002 6.862315 2.299886 7.750568 24 C 8.871258 7.989276 7.030802 1.340654 6.842227 25 C 10.288750 9.284822 8.388583 2.432668 5.374177 26 C 11.309811 10.463000 9.482716 3.708863 4.818763 27 C 12.620547 11.673682 10.743524 4.846349 3.499142 28 C 13.000287 11.836960 11.030984 5.046268 2.586864 29 C 12.128732 10.814383 10.111325 4.202630 3.503085 30 C 10.761162 9.499708 8.763779 2.821340 4.821474 31 C 14.401257 13.182318 12.410045 6.442507 1.158718 32 H 2.145581 2.092183 3.114969 8.855551 16.307118 33 H 2.144345 3.227579 2.127810 6.642722 14.104943 34 H 3.952386 4.091137 3.570743 5.754520 13.085388 35 H 6.226163 5.333014 5.869399 7.741116 14.257550 36 H 6.175032 4.658856 4.145577 2.549082 9.697425 37 H 9.241418 8.880268 7.717138 3.332181 7.687863 38 H 11.177333 10.536505 9.463399 4.063947 5.616823 39 H 13.433195 12.585792 11.605098 5.807129 3.477492 40 H 12.606010 11.144355 10.552077 4.838511 3.483958 41 H 10.139818 8.737319 8.109689 2.454473 5.639452 42 H 4.200672 2.486263 2.045090 4.782475 11.975738 43 H 4.004791 3.236583 2.078591 4.666573 11.941980 11 12 13 14 15 11 C 0.000000 12 C 2.084437 0.000000 13 C 3.453467 2.515639 0.000000 14 C 4.237725 3.203301 1.543477 0.000000 15 C 3.952156 3.586315 2.540896 1.563297 0.000000 16 C 4.043191 3.696033 3.549630 2.561537 1.394291 17 C 4.429581 4.636978 4.679309 3.828358 2.392036 18 C 4.796919 5.408645 5.066556 4.355362 2.792459 19 C 4.665250 5.283157 4.387389 3.831262 2.395128 20 C 4.234387 4.445841 3.129584 2.573405 1.390430 21 C 5.580305 4.613976 2.510586 1.468525 2.417333 22 C 6.775532 5.533683 3.598684 2.560042 3.594719 23 C 8.821790 7.250450 5.670170 4.725815 5.816285 24 C 8.984308 7.651592 5.716978 4.780740 5.730664 25 C 10.335761 9.075546 7.033605 6.144004 6.998175 26 C 11.465520 10.062607 8.149815 7.277710 8.207151 27 C 12.719176 11.380229 9.382346 8.532076 9.396711 28 C 12.955133 11.800454 9.640577 8.811603 9.543921 29 C 11.972260 10.977203 8.722394 7.906701 8.531824 30 C 10.635151 9.606956 7.384531 6.537287 7.205945 31 C 14.322461 13.207099 11.011212 10.203710 10.894792 32 H 1.077018 3.123504 4.436190 5.183914 4.688829 33 H 3.141129 1.076057 2.845640 3.322474 4.000132 34 H 4.243373 3.474789 3.778441 2.786214 2.171969 35 H 5.570903 6.356618 6.137605 5.433727 3.870479 36 H 5.826135 5.203383 2.912031 2.183832 2.662874 37 H 9.667261 7.985404 6.581303 5.669856 6.774184 38 H 11.459785 9.910493 8.188052 7.323571 8.346728 39 H 13.599623 12.175462 10.260493 9.418779 10.327988 40 H 12.341207 11.502250 9.172481 8.397351 8.899917 41 H 9.906449 9.041964 6.746762 5.922045 6.466734 42 H 3.735411 3.332568 1.083584 2.172291 2.846590 43 H 4.123334 2.791413 1.088527 2.146697 3.470712 16 17 18 19 20 16 C 0.000000 17 C 1.383217 0.000000 18 C 2.426819 1.395005 0.000000 19 C 2.766456 2.370250 1.372861 0.000000 20 C 2.396520 2.732307 2.382478 1.360227 0.000000 21 C 3.540175 4.676339 4.974465 4.246737 2.979643 22 C 4.472483 5.646716 6.064588 5.451382 4.267680 23 C 6.403286 7.595965 8.191587 7.743791 6.631641 24 C 6.511706 7.599854 7.964667 7.351897 6.274557 25 C 7.810358 8.809217 9.052505 8.381434 7.380344 26 C 8.930993 9.965757 10.301874 9.698638 8.690058 27 C 10.150496 11.122305 11.366751 10.721609 9.768468 28 C 10.383727 11.254343 11.328011 10.592793 9.719233 29 C 9.443201 10.249884 10.209455 9.405230 8.572134 30 C 8.122263 8.986599 9.015253 8.227525 7.326576 31 C 11.740569 12.562999 12.574750 11.821491 10.999749 32 H 4.681333 4.777193 4.971349 4.923625 4.757696 33 H 4.033243 5.127073 6.056973 5.986678 5.063039 34 H 1.079101 2.123215 3.389754 3.843799 3.391025 35 H 3.388375 2.139210 1.084526 2.167361 3.379733 36 H 3.944283 4.863321 4.851977 3.891946 2.678764 37 H 7.254621 8.451219 9.125322 8.749275 7.655092 38 H 8.975683 10.078647 10.552844 10.035170 8.985261 39 H 11.031276 12.026985 12.331315 11.727447 10.763832 40 H 9.856129 10.565023 10.384186 9.518834 8.775194 41 H 7.454304 8.250870 8.166806 7.307622 6.443737 42 H 4.061336 5.011804 5.103531 4.177753 2.932275 43 H 4.392452 5.618053 6.104441 5.448473 4.159937 21 22 23 24 25 21 C 0.000000 22 C 1.382826 0.000000 23 C 3.793036 2.425034 0.000000 24 C 3.527407 2.222022 1.393115 0.000000 25 C 4.798575 3.597958 2.544307 1.468283 0.000000 26 C 6.015041 4.722030 3.012384 2.501616 1.397126 27 C 7.207962 5.974590 4.393093 3.767488 2.414540 28 C 7.398566 6.315926 5.202678 4.255386 2.787317 29 C 6.453390 5.531618 4.953049 3.747518 2.414461 30 C 5.091460 4.150599 3.779915 2.472142 1.397675 31 C 8.775957 7.728012 6.605693 5.683515 4.215462 32 H 6.484191 7.728417 9.833362 9.944573 11.271560 33 H 4.653199 5.332320 6.744770 7.321319 8.770743 34 H 3.867007 4.577251 6.213301 6.551024 7.915360 35 H 5.998910 7.045085 9.116415 8.856010 9.880031 36 H 1.080505 2.085884 4.455176 3.865677 4.915636 37 H 4.835817 3.483721 1.076972 2.223988 2.929047 38 H 6.196759 4.835499 2.706502 2.735155 2.157721 39 H 8.141761 6.862364 5.047391 4.641311 3.394985 40 H 6.931035 6.170200 5.894852 4.613006 3.395210 41 H 4.456869 3.756223 4.048088 2.657633 2.139978 42 H 2.695353 3.896861 6.108445 5.917587 7.108335 43 H 2.832606 3.576379 5.317495 5.502844 6.823002 26 27 28 29 30 26 C 0.000000 27 C 1.382035 0.000000 28 C 2.404001 1.397495 0.000000 29 C 2.783004 2.421319 1.397700 0.000000 30 C 2.410499 2.783389 2.404165 1.381727 0.000000 31 C 3.708797 2.445703 1.428147 2.448108 3.710288 32 H 12.435379 13.669019 13.850524 12.821039 11.501507 33 H 9.645800 10.994506 11.532417 10.818029 9.445479 34 H 8.921890 10.197384 10.571084 9.743361 8.401924 35 H 11.125244 12.142557 12.049068 10.913947 9.776223 36 H 6.239670 7.306165 7.292232 6.200660 4.906403 37 H 2.878593 4.208542 5.252178 5.286935 4.299235 38 H 1.080668 2.125146 3.377189 3.863582 3.396197 39 H 2.141969 1.080049 2.149793 3.398608 3.863415 40 H 3.863160 3.398522 2.149807 1.080178 2.141855 41 H 3.384334 3.863093 3.387747 2.141900 1.079801 42 H 8.305808 9.452741 9.564158 8.548791 7.265899 43 H 7.825853 9.078099 9.441940 8.634238 7.309188 31 32 33 34 35 31 C 0.000000 32 H 15.201166 0.000000 33 H 12.951884 4.152184 0.000000 34 H 11.955249 4.964254 3.560728 0.000000 35 H 13.251096 5.579641 7.024144 4.254083 0.000000 36 H 8.606783 6.629522 5.416630 4.505781 5.822569 37 H 6.582869 10.696238 7.375470 6.956323 10.033573 38 H 4.568867 12.464621 9.388432 8.837380 11.406384 39 H 2.663615 14.570580 11.724455 11.010641 13.108405 40 H 2.667043 13.135323 11.430814 10.256623 11.029489 41 H 4.586999 10.725048 8.990061 7.847381 8.914842 42 H 10.885327 4.574227 3.829846 4.517607 6.137535 43 H 10.816964 5.148439 2.784122 4.424754 7.181986 36 37 38 39 40 36 H 0.000000 37 H 5.529373 0.000000 38 H 6.592581 2.209896 0.000000 39 H 8.304798 4.652899 2.449318 0.000000 40 H 6.521691 6.307821 4.943704 4.288407 0.000000 41 H 4.095537 4.776703 4.284276 4.943136 2.476075 42 H 2.678932 7.081437 8.471506 10.381572 8.886894 43 H 3.385867 6.143139 7.773437 9.895060 9.165699 41 42 43 41 H 0.000000 42 H 6.528451 0.000000 43 H 6.793448 1.780319 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3366378 0.0584630 0.0557306 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.4821654833 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.4469195039 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-47478.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= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2876. Iteration 1 A*A^-1 deviation from orthogonality is 2.92D-15 for 1198 771. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2876. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 729 618. Error on total polarization charges = 0.00602 SCF Done: E(RPW6B95D3) = -1756.79213802 A.U. after 5 cycles NFock= 5 Conv=0.33D-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 -0.000000604 -0.000000022 -0.000000058 2 9 -0.000001038 0.000001057 0.000000314 3 9 0.000000460 -0.000000122 0.000000052 4 8 -0.000000904 -0.000000082 -0.000000220 5 1 -0.000000846 0.000000235 -0.000000083 6 7 -0.000001335 -0.000000489 -0.000000556 7 7 -0.000000516 -0.000000538 -0.000000359 8 7 -0.000000709 -0.000000580 -0.000000460 9 7 0.000000353 -0.000000219 0.000000047 10 7 0.000002029 0.000000119 0.000000479 11 6 -0.000000927 -0.000000498 -0.000000474 12 6 -0.000001178 -0.000000518 -0.000000500 13 6 -0.000000339 -0.000000593 -0.000000367 14 6 -0.000000443 -0.000000162 -0.000000041 15 6 -0.000000219 0.000000126 0.000000147 16 6 -0.000000671 0.000000504 0.000000136 17 6 -0.000000664 0.000000694 0.000000301 18 6 -0.000000338 0.000000596 0.000000224 19 6 0.000000264 0.000001198 0.000000398 20 6 0.000000214 -0.000000039 0.000000215 21 6 -0.000000059 -0.000000139 0.000000089 22 6 0.000000001 -0.000000019 -0.000000118 23 6 -0.000000229 -0.000000000 -0.000000160 24 6 0.000000261 0.000000066 -0.000000074 25 6 0.000000619 -0.000000005 0.000000129 26 6 0.000000526 0.000000004 0.000000094 27 6 0.000000883 0.000000040 0.000000204 28 6 0.000001352 0.000000054 0.000000306 29 6 0.000001445 0.000000060 0.000000346 30 6 0.000001077 0.000000030 0.000000264 31 6 0.000001727 0.000000099 0.000000412 32 1 -0.000000914 -0.000000434 -0.000000449 33 1 -0.000001394 -0.000000531 -0.000000594 34 1 -0.000001041 0.000000525 0.000000056 35 1 -0.000000195 0.000001160 0.000000493 36 1 0.000000369 -0.000000230 -0.000000021 37 1 -0.000000410 0.000000029 -0.000000139 38 1 0.000000156 -0.000000017 0.000000016 39 1 0.000000807 0.000000030 0.000000163 40 1 0.000001811 0.000000090 0.000000445 41 1 0.000001151 0.000000031 0.000000304 42 1 -0.000000019 -0.000000712 -0.000000385 43 1 -0.000000514 -0.000000797 -0.000000577 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002029 RMS 0.000000599 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000487 RMS 0.000000059 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= -1.86D-11 DEPred=-1.83D-11 R= 1.02D+00 Trust test= 1.02D+00 RLast= 8.39D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 -1 -1 0 0 Eigenvalues --- 0.00118 0.00374 0.00562 0.00670 0.01092 Eigenvalues --- 0.01192 0.01448 0.01524 0.01620 0.01842 Eigenvalues --- 0.01854 0.01887 0.01987 0.02093 0.02122 Eigenvalues --- 0.02124 0.02156 0.02182 0.02189 0.02216 Eigenvalues --- 0.02229 0.02235 0.02254 0.02260 0.02309 Eigenvalues --- 0.02316 0.02379 0.02430 0.02508 0.02523 Eigenvalues --- 0.02589 0.03442 0.04340 0.05220 0.05444 Eigenvalues --- 0.05612 0.06220 0.06337 0.07063 0.07480 Eigenvalues --- 0.08066 0.08121 0.09301 0.12795 0.13340 Eigenvalues --- 0.15384 0.15740 0.15838 0.15917 0.15987 Eigenvalues --- 0.16002 0.16007 0.16011 0.16043 0.16127 Eigenvalues --- 0.16250 0.16658 0.19948 0.21680 0.22053 Eigenvalues --- 0.22840 0.23067 0.23343 0.23425 0.23656 Eigenvalues --- 0.23944 0.24360 0.24790 0.24909 0.24939 Eigenvalues --- 0.25208 0.25849 0.25875 0.26305 0.26692 Eigenvalues --- 0.27597 0.31336 0.33003 0.34352 0.34673 Eigenvalues --- 0.34937 0.35396 0.35500 0.35800 0.35862 Eigenvalues --- 0.35884 0.35951 0.35999 0.36098 0.36286 Eigenvalues --- 0.36454 0.36566 0.37041 0.38380 0.39857 Eigenvalues --- 0.40607 0.41202 0.41747 0.42306 0.43012 Eigenvalues --- 0.43751 0.44637 0.45067 0.46122 0.46270 Eigenvalues --- 0.46810 0.47257 0.47452 0.47828 0.49460 Eigenvalues --- 0.49959 0.51695 0.52344 0.52817 0.53536 Eigenvalues --- 0.53623 0.54434 0.54755 0.56347 0.57064 Eigenvalues --- 0.60987 0.67491 1.28703 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 172 171 170 169 168 167 166 165 164 163 RFO step: Lambda=-2.01069124D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.17850229D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000589 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34424 -0.00000 0.00000 -0.00000 -0.00000 3.34424 R2 3.19374 -0.00000 0.00000 -0.00000 -0.00000 3.19374 R3 2.53761 0.00000 0.00000 0.00000 0.00000 2.53761 R4 2.57882 0.00000 0.00000 0.00000 0.00000 2.57882 R5 1.82276 -0.00000 0.00000 -0.00000 -0.00000 1.82276 R6 2.66387 -0.00000 0.00000 -0.00000 -0.00000 2.66387 R7 2.56532 0.00000 0.00000 -0.00000 -0.00000 2.56532 R8 2.48643 0.00000 0.00000 0.00000 0.00000 2.48643 R9 2.55376 -0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48837 0.00000 0.00000 0.00000 0.00000 2.48837 R11 2.54294 -0.00000 0.00000 -0.00000 -0.00000 2.54294 R12 2.71707 -0.00000 0.00000 -0.00000 -0.00000 2.71707 R13 2.52435 -0.00000 0.00000 0.00000 0.00000 2.52435 R14 2.53347 -0.00000 0.00000 -0.00000 -0.00000 2.53347 R15 2.18966 -0.00000 0.00000 -0.00000 -0.00000 2.18966 R16 2.03527 0.00000 0.00000 0.00000 0.00000 2.03527 R17 2.03345 -0.00000 0.00000 -0.00000 -0.00000 2.03345 R18 2.91675 0.00000 0.00000 0.00000 0.00000 2.91675 R19 2.04768 -0.00000 0.00000 -0.00000 -0.00000 2.04768 R20 2.05702 -0.00000 0.00000 -0.00000 -0.00000 2.05702 R21 2.95420 -0.00000 0.00000 -0.00000 -0.00000 2.95420 R22 2.77511 -0.00000 0.00000 -0.00000 -0.00000 2.77511 R23 2.63483 0.00000 0.00000 0.00000 0.00000 2.63483 R24 2.62753 0.00000 0.00000 0.00000 0.00000 2.62753 R25 2.61390 0.00000 0.00000 0.00000 0.00000 2.61390 R26 2.03921 0.00000 0.00000 0.00000 0.00000 2.03921 R27 2.63618 0.00000 0.00000 0.00000 0.00000 2.63618 R28 2.59433 0.00000 0.00000 0.00000 0.00000 2.59433 R29 2.04946 0.00000 0.00000 0.00000 0.00000 2.04946 R30 2.57046 0.00000 0.00000 0.00000 0.00000 2.57046 R31 2.61316 -0.00000 0.00000 -0.00000 -0.00000 2.61316 R32 2.04186 -0.00000 0.00000 -0.00000 -0.00000 2.04186 R33 2.63261 -0.00000 0.00000 0.00000 0.00000 2.63261 R34 2.03518 -0.00000 0.00000 -0.00000 -0.00000 2.03518 R35 2.77465 -0.00000 0.00000 -0.00000 -0.00000 2.77465 R36 2.64018 -0.00000 0.00000 -0.00000 -0.00000 2.64018 R37 2.64122 -0.00000 0.00000 -0.00000 -0.00000 2.64122 R38 2.61167 -0.00000 0.00000 -0.00000 -0.00000 2.61167 R39 2.04217 -0.00000 0.00000 -0.00000 -0.00000 2.04217 R40 2.64088 -0.00000 0.00000 -0.00000 -0.00000 2.64088 R41 2.04100 -0.00000 0.00000 -0.00000 -0.00000 2.04100 R42 2.64127 -0.00000 0.00000 -0.00000 -0.00000 2.64127 R43 2.69881 -0.00000 0.00000 -0.00000 -0.00000 2.69881 R44 2.61109 -0.00000 0.00000 -0.00000 -0.00000 2.61109 R45 2.04124 -0.00000 0.00000 -0.00000 -0.00000 2.04124 R46 2.04053 -0.00000 0.00000 -0.00000 -0.00000 2.04053 A1 1.55286 -0.00000 0.00000 -0.00000 -0.00000 1.55286 A2 1.89948 0.00000 0.00000 0.00000 0.00000 1.89948 A3 1.78828 -0.00000 0.00000 -0.00000 -0.00000 1.78828 A4 1.78391 0.00000 0.00000 -0.00000 -0.00000 1.78391 A5 1.91521 0.00000 0.00000 0.00000 0.00000 1.91521 A6 2.10281 0.00000 0.00000 0.00000 0.00000 2.10281 A7 2.25650 -0.00000 0.00000 -0.00000 -0.00000 2.25650 A8 1.95894 -0.00000 0.00000 -0.00000 -0.00000 1.95894 A9 2.01197 -0.00000 0.00000 0.00000 0.00000 2.01197 A10 2.15007 0.00000 0.00000 0.00000 0.00000 2.15007 A11 2.12112 0.00000 0.00000 -0.00000 -0.00000 2.12112 A12 1.92524 0.00000 0.00000 0.00000 0.00000 1.92524 A13 2.21875 -0.00000 0.00000 -0.00000 -0.00000 2.21875 A14 2.13919 -0.00000 0.00000 0.00000 0.00000 2.13919 A15 1.93450 -0.00000 0.00000 -0.00000 -0.00000 1.93450 A16 1.87756 -0.00000 0.00000 -0.00000 -0.00000 1.87756 A17 1.91910 -0.00000 0.00000 -0.00000 -0.00000 1.91910 A18 1.92570 0.00000 0.00000 0.00000 0.00000 1.92570 A19 1.88581 0.00000 0.00000 0.00000 0.00000 1.88581 A20 1.92151 0.00000 0.00000 0.00000 0.00000 1.92151 A21 1.83263 -0.00000 0.00000 0.00000 0.00000 1.83263 A22 1.94308 0.00000 0.00000 0.00000 0.00000 1.94308 A23 1.95931 0.00000 0.00000 -0.00000 -0.00000 1.95931 A24 1.91532 -0.00000 0.00000 -0.00000 -0.00000 1.91532 A25 1.97051 0.00000 0.00000 -0.00000 -0.00000 1.97051 A26 1.84494 -0.00000 0.00000 0.00000 0.00000 1.84494 A27 2.09276 -0.00000 0.00000 0.00000 0.00000 2.09276 A28 2.11351 -0.00000 0.00000 0.00000 0.00000 2.11351 A29 2.07288 0.00000 0.00000 -0.00000 -0.00000 2.07288 A30 2.07531 0.00000 0.00000 -0.00000 -0.00000 2.07531 A31 2.13493 -0.00000 0.00000 0.00000 0.00000 2.13493 A32 2.07045 -0.00000 0.00000 -0.00000 -0.00000 2.07045 A33 2.06678 -0.00000 0.00000 -0.00000 -0.00000 2.06678 A34 2.08972 0.00000 0.00000 0.00000 0.00000 2.08972 A35 2.12474 -0.00000 0.00000 0.00000 0.00000 2.12474 A36 2.05626 0.00000 0.00000 0.00000 0.00000 2.05626 A37 2.07205 -0.00000 0.00000 -0.00000 -0.00000 2.07205 A38 2.15264 -0.00000 0.00000 -0.00000 -0.00000 2.15264 A39 2.11738 -0.00000 0.00000 -0.00000 -0.00000 2.11738 A40 2.05699 -0.00000 0.00000 -0.00000 -0.00000 2.05698 A41 2.11133 -0.00000 0.00000 -0.00000 -0.00000 2.11133 A42 2.11337 0.00000 0.00000 0.00000 0.00000 2.11337 A43 2.22921 -0.00000 0.00000 -0.00000 -0.00000 2.22921 A44 2.04357 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 2.09162 A64 2.09527 0.00000 0.00000 0.00000 0.00000 2.09527 A65 2.09238 -0.00000 0.00000 -0.00000 -0.00000 2.09238 A66 2.09554 -0.00000 0.00000 -0.00000 -0.00000 2.09554 A67 2.09022 -0.00000 0.00000 -0.00000 -0.00000 2.09022 A68 2.09117 -0.00000 0.00000 -0.00000 -0.00000 2.09117 A69 2.10179 0.00000 0.00000 0.00000 0.00000 2.10179 A70 2.10512 -0.00000 0.00000 -0.00000 -0.00000 2.10512 A71 2.07568 0.00000 0.00000 0.00000 0.00000 2.07568 A72 2.10239 0.00000 0.00000 0.00000 0.00000 2.10239 A73 3.14039 -0.00000 0.00000 -0.00000 -0.00000 3.14039 A74 3.14133 -0.00000 0.00000 -0.00000 -0.00000 3.14133 D1 -0.00331 -0.00000 0.00000 -0.00000 -0.00000 -0.00331 D2 3.08612 -0.00000 0.00000 -0.00000 -0.00000 3.08612 D3 -0.00231 0.00000 0.00000 0.00000 0.00000 -0.00231 D4 3.13036 0.00000 0.00000 -0.00000 -0.00000 3.13036 D5 -2.86312 0.00000 0.00000 0.00000 0.00000 -2.86312 D6 -0.79163 -0.00000 0.00000 0.00000 0.00000 -0.79163 D7 1.27285 0.00000 0.00000 0.00000 0.00000 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1.03634 -0.00000 0.00000 -0.00000 -0.00000 1.03634 D45 0.08882 0.00000 0.00000 0.00000 0.00000 0.08882 D46 -3.02962 0.00000 0.00000 0.00000 0.00000 -3.02962 D47 -1.97871 0.00000 0.00000 0.00000 0.00000 -1.97870 D48 1.18604 -0.00000 0.00000 0.00000 0.00000 1.18604 D49 2.21045 0.00000 0.00000 0.00000 0.00000 2.21045 D50 -0.90800 0.00000 0.00000 0.00000 0.00000 -0.90800 D51 -3.07612 0.00000 0.00000 -0.00000 -0.00000 -3.07612 D52 -0.01163 0.00000 0.00000 0.00000 0.00000 -0.01163 D53 -0.02989 0.00000 0.00000 0.00000 0.00000 -0.02989 D54 3.03459 0.00000 0.00000 0.00000 0.00000 3.03459 D55 0.05172 -0.00000 0.00000 -0.00000 -0.00000 0.05172 D56 3.13505 0.00000 0.00000 -0.00000 -0.00000 3.13505 D57 -2.99332 -0.00000 0.00000 -0.00000 -0.00000 -2.99332 D58 0.09000 0.00000 0.00000 -0.00000 -0.00000 0.09000 D59 3.13999 -0.00000 0.00000 -0.00000 -0.00000 3.13999 D60 -0.06866 0.00000 0.00000 0.00000 0.00000 -0.06866 D61 0.07263 -0.00000 0.00000 -0.00000 -0.00000 0.07263 D62 -3.13603 0.00000 0.00000 0.00000 0.00000 -3.13603 D63 -3.10264 0.00000 0.00000 -0.00000 -0.00000 -3.10264 D64 0.10829 0.00000 0.00000 -0.00000 -0.00000 0.10828 D65 0.10687 -0.00000 0.00000 -0.00000 -0.00000 0.10687 D66 -2.96539 -0.00000 0.00000 -0.00000 -0.00000 -2.96539 D67 -0.04617 0.00000 0.00000 0.00000 0.00000 -0.04617 D68 3.02264 0.00000 0.00000 0.00000 0.00000 3.02264 D69 3.03001 0.00000 0.00000 0.00000 0.00000 3.03001 D70 -0.05150 -0.00000 0.00000 -0.00000 -0.00000 -0.05150 D71 0.09394 0.00000 0.00000 -0.00000 -0.00000 0.09394 D72 -3.10423 -0.00000 0.00000 -0.00000 -0.00000 -3.10423 D73 -3.07043 0.00000 0.00000 0.00000 0.00000 -3.07043 D74 0.01459 0.00000 0.00000 -0.00000 -0.00000 0.01459 D75 0.00763 -0.00000 0.00000 0.00000 0.00000 0.00763 D76 3.13737 0.00000 0.00000 -0.00000 -0.00000 3.13737 D77 -3.12421 -0.00000 0.00000 0.00000 0.00000 -3.12421 D78 0.00554 0.00000 0.00000 0.00000 0.00000 0.00554 D79 -3.06104 0.00000 0.00000 0.00001 0.00001 -3.06103 D80 0.08040 0.00000 0.00000 0.00001 0.00001 0.08041 D81 0.09298 0.00000 0.00000 0.00001 0.00001 0.09299 D82 -3.04876 0.00000 0.00000 0.00001 0.00001 -3.04875 D83 -3.13844 -0.00000 0.00000 0.00000 0.00000 -3.13844 D84 0.01038 0.00000 0.00000 0.00000 0.00000 0.01038 D85 0.00331 -0.00000 0.00000 0.00000 0.00000 0.00331 D86 -3.13106 -0.00000 0.00000 0.00000 0.00000 -3.13106 D87 3.13867 -0.00000 0.00000 -0.00000 -0.00000 3.13867 D88 -0.00176 0.00000 0.00000 -0.00000 -0.00000 -0.00176 D89 -0.00307 -0.00000 0.00000 -0.00000 -0.00000 -0.00307 D90 3.13968 0.00000 0.00000 -0.00000 -0.00000 3.13968 D91 -0.00119 0.00000 0.00000 -0.00000 -0.00000 -0.00119 D92 -3.14033 0.00000 0.00000 0.00000 0.00000 -3.14033 D93 3.13330 0.00000 0.00000 -0.00000 -0.00000 3.13330 D94 -0.00583 -0.00000 0.00000 -0.00000 -0.00000 -0.00583 D95 -0.00119 -0.00000 0.00000 -0.00000 -0.00000 -0.00119 D96 3.14154 -0.00000 0.00000 -0.00000 -0.00000 3.14154 D97 3.13796 0.00000 0.00000 -0.00000 -0.00000 3.13796 D98 -0.00250 -0.00000 0.00000 -0.00000 -0.00000 -0.00250 D99 0.00142 -0.00000 0.00000 0.00000 0.00000 0.00142 D100 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D101 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D102 -0.00054 0.00000 0.00000 -0.00000 -0.00000 -0.00054 D103 0.00073 0.00000 0.00000 0.00000 0.00000 0.00073 D104 3.14114 0.00000 0.00000 0.00000 0.00000 3.14114 D105 -3.14003 0.00000 0.00000 0.00000 0.00000 -3.14003 D106 0.00038 -0.00000 0.00000 0.00000 0.00000 0.00038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000036 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-1.532692D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230411 5.330083 7.763595 2 9 0 -0.203578 7.355450 1.467812 3 9 0 3.054946 10.102379 4.835543 4 8 0 2.795734 5.892481 5.092399 5 1 0 1.848573 5.713666 5.056487 6 7 0 4.825370 6.250002 1.486284 7 7 0 4.794784 8.246436 2.543005 8 7 0 4.713261 7.233232 3.433532 9 7 0 1.924305 7.702739 8.770838 10 7 0 -0.168174 9.200033 15.905344 11 6 0 4.864259 7.603929 1.395710 12 6 0 4.719662 6.055144 2.783238 13 6 0 4.478085 7.503259 4.826040 14 6 0 2.992689 7.285279 5.184377 15 6 0 2.086297 8.055944 4.170264 16 6 0 1.291248 7.347103 3.270548 17 6 0 0.557319 8.048048 2.330699 18 6 0 0.529613 9.442658 2.312419 19 6 0 1.357732 10.111264 3.179559 20 6 0 2.141010 9.441477 4.067298 21 6 0 2.641611 7.810410 6.510102 22 6 0 2.259313 7.094468 7.629692 23 6 0 1.765540 5.490818 9.380486 24 6 0 1.654977 6.829083 9.751419 25 6 0 1.266451 7.316554 11.080809 26 6 0 1.070500 6.442320 12.152853 27 6 0 0.701278 6.922708 13.394997 28 6 0 0.523252 8.296110 13.582260 29 6 0 0.719673 9.179042 12.516702 30 6 0 1.088467 8.688655 11.278687 31 6 0 0.141666 8.795875 14.864535 32 1 0 4.952246 8.129945 0.460011 33 1 0 4.647771 5.110985 3.294408 34 1 0 1.281005 6.268632 3.235133 35 1 0 -0.185304 9.941282 1.667079 36 1 0 2.660967 8.883475 6.635187 37 1 0 1.585614 4.618595 9.986063 38 1 0 1.211485 5.378273 12.027278 39 1 0 0.551880 6.243781 14.221584 40 1 0 0.581558 10.239925 12.665823 41 1 0 1.242781 9.360570 10.447610 42 1 0 4.763428 8.531809 5.012637 43 1 0 5.075294 6.832082 5.440657 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.047219 0.000000 3 F 5.659342 5.431870 0.000000 4 O 2.787682 4.926842 4.225684 0.000000 5 H 2.760684 4.448073 4.556857 0.964561 0.000000 6 N 6.854539 5.149046 5.403031 4.153470 4.679245 7 N 6.506588 5.189751 3.424513 4.004587 4.627383 8 N 5.341907 5.296630 3.598284 2.868164 3.626224 9 N 2.595714 7.614636 4.745858 4.191340 4.214090 10 N 9.328332 14.554932 11.564740 11.689500 11.572369 11 C 7.256548 5.074437 4.620424 4.568737 5.105756 12 C 5.614806 5.259224 4.833565 3.010014 3.677965 13 C 4.289984 5.763463 2.963247 2.344325 3.189057 14 C 3.325090 4.902439 2.839298 1.409658 1.948159 15 C 4.512551 3.610743 2.359825 2.456462 2.515585 16 C 5.013768 2.341886 3.626484 2.774625 2.483607 17 C 6.301026 1.342844 4.090558 4.157398 3.813999 18 C 7.037138 2.367988 3.630247 5.046518 4.814036 19 C 6.680916 3.600317 2.371265 4.850251 4.806521 20 C 5.529391 4.075037 1.364651 3.751648 3.867892 21 C 2.809333 5.807476 2.868469 2.389997 2.671749 22 C 1.769695 6.640987 4.181844 2.858387 2.949018 23 C 1.690052 8.364490 6.601937 4.428355 4.330534 24 C 2.555302 8.505847 6.069615 4.887230 4.829496 25 C 3.984870 9.724824 7.068442 6.342534 6.261036 26 C 4.674190 10.799407 8.418853 7.288948 7.175984 27 C 6.048751 11.969285 9.429439 8.624457 8.503460 28 C 6.750449 12.172632 9.283164 9.111495 9.006348 29 C 6.299908 11.236362 8.081228 8.380440 8.302894 30 C 4.993987 9.984992 6.883295 7.000250 6.938594 31 C 8.172999 13.478361 10.524962 10.534155 10.421677 32 H 8.281906 5.310182 5.160962 5.578155 6.049693 33 H 5.085791 5.648863 5.461336 2.696952 3.362091 34 H 4.721145 2.551193 4.517277 2.425969 1.986818 35 H 8.016630 2.593563 4.534793 6.083765 5.787701 36 H 3.753036 6.102642 2.208996 3.368145 3.633176 37 H 2.421021 9.124263 7.665421 5.199531 5.056585 38 H 4.384008 10.835772 8.799806 7.132097 7.007875 39 H 6.734829 12.824399 10.452362 9.407460 9.271539 40 H 7.131416 11.590172 8.212786 9.008862 8.943956 41 H 4.942082 9.313927 5.943864 6.566398 6.536903 42 H 4.922905 6.214560 2.327436 3.293059 4.054656 43 H 3.968047 6.627511 3.891376 2.490086 3.436593 6 7 8 9 10 6 N 0.000000 7 N 2.259058 0.000000 8 N 2.184281 1.351394 0.000000 9 N 7.974419 6.879038 6.040327 0.000000 10 N 15.541797 14.286091 13.536721 7.584295 0.000000 11 C 1.357510 1.316787 2.076760 7.940126 15.440285 12 C 1.315764 2.205701 1.345666 6.810282 14.351687 13 C 3.584025 2.421747 1.437812 4.703510 12.133331 14 C 4.255163 3.338894 2.455308 3.765424 11.340038 15 C 4.238832 3.165464 2.849661 4.616955 12.004319 16 C 4.108193 3.689564 3.427784 5.548011 12.853067 17 C 4.707682 4.247416 4.376302 6.592669 13.642741 18 C 5.415633 4.435741 4.862239 6.832545 13.612986 19 C 5.459033 3.961832 4.427996 6.114278 12.849292 20 C 4.904379 3.285439 3.448837 5.019309 12.063580 21 C 5.695825 4.534769 3.753685 2.374247 9.904368 22 C 6.711128 5.799140 4.863011 1.335828 8.877641 23 C 8.500433 7.970000 6.862313 2.299885 7.750567 24 C 8.871257 7.989275 7.030800 1.340654 6.842227 25 C 10.288749 9.284821 8.388581 2.432668 5.374177 26 C 11.309807 10.462997 9.482712 3.708863 4.818763 27 C 12.620544 11.673679 10.743521 4.846349 3.499142 28 C 13.000285 11.836959 11.030982 5.046268 2.586864 29 C 12.128732 10.814384 10.111325 4.202631 3.503085 30 C 10.761163 9.499709 8.763780 2.821340 4.821474 31 C 14.401256 13.182317 12.410043 6.442507 1.158718 32 H 2.145581 2.092183 3.114969 8.855551 16.307118 33 H 2.144345 3.227579 2.127810 6.642721 14.104940 34 H 3.952385 4.091136 3.570742 5.754522 13.085391 35 H 6.226162 5.333013 5.869398 7.741119 14.257557 36 H 6.175032 4.658857 4.145577 2.549081 9.697425 37 H 9.241416 8.880266 7.717135 3.332180 7.687862 38 H 11.177328 10.536500 9.463393 4.063946 5.616823 39 H 13.433191 12.585788 11.605092 5.807128 3.477492 40 H 12.606012 11.144358 10.552079 4.838512 3.483958 41 H 10.139820 8.737323 8.109692 2.454475 5.639452 42 H 4.200672 2.486263 2.045090 4.782473 11.975737 43 H 4.004790 3.236583 2.078591 4.666570 11.941977 11 12 13 14 15 11 C 0.000000 12 C 2.084437 0.000000 13 C 3.453467 2.515639 0.000000 14 C 4.237725 3.203301 1.543477 0.000000 15 C 3.952157 3.586315 2.540896 1.563297 0.000000 16 C 4.043190 3.696032 3.549630 2.561537 1.394291 17 C 4.429580 4.636978 4.679309 3.828358 2.392036 18 C 4.796919 5.408645 5.066556 4.355362 2.792459 19 C 4.665252 5.283158 4.387390 3.831263 2.395129 20 C 4.234389 4.445842 3.129584 2.573405 1.390431 21 C 5.580305 4.613976 2.510586 1.468525 2.417333 22 C 6.775531 5.533682 3.598683 2.560042 3.594720 23 C 8.821788 7.250448 5.670167 4.725814 5.816285 24 C 8.984306 7.651590 5.716976 4.780739 5.730665 25 C 10.335760 9.075544 7.033603 6.144003 6.998176 26 C 11.465517 10.062603 8.149810 7.277709 8.207153 27 C 12.719173 11.380225 9.382341 8.532075 9.396712 28 C 12.955132 11.800452 9.640575 8.811602 9.543922 29 C 11.972261 10.977203 8.722395 7.906701 8.531825 30 C 10.635152 9.606956 7.384532 6.537288 7.205946 31 C 14.322460 13.207097 11.011210 10.203710 10.894793 32 H 1.077018 3.123504 4.436190 5.183914 4.688830 33 H 3.141129 1.076057 2.845640 3.322474 4.000132 34 H 4.243372 3.474788 3.778440 2.786214 2.171969 35 H 5.570902 6.356617 6.137605 5.433727 3.870479 36 H 5.826135 5.203383 2.912031 2.183832 2.662874 37 H 9.667260 7.985401 6.581300 5.669855 6.774184 38 H 11.459780 9.910487 8.188044 7.323569 8.346730 39 H 13.599619 12.175457 10.260487 9.418777 10.327991 40 H 12.341210 11.502252 9.172483 8.397352 8.899918 41 H 9.906452 9.041966 6.746765 5.922046 6.466734 42 H 3.735410 3.332568 1.083584 2.172291 2.846590 43 H 4.123334 2.791412 1.088527 2.146697 3.470712 16 17 18 19 20 16 C 0.000000 17 C 1.383218 0.000000 18 C 2.426819 1.395005 0.000000 19 C 2.766458 2.370251 1.372862 0.000000 20 C 2.396520 2.732307 2.382478 1.360228 0.000000 21 C 3.540176 4.676340 4.974466 4.246738 2.979643 22 C 4.472484 5.646718 6.064590 5.451384 4.267680 23 C 6.403288 7.595968 8.191589 7.743793 6.631641 24 C 6.511708 7.599857 7.964669 7.351899 6.274557 25 C 7.810360 8.809221 9.052509 8.381437 7.380345 26 C 8.930997 9.965763 10.301880 9.698642 8.690060 27 C 10.150500 11.122311 11.366757 10.721614 9.768470 28 C 10.383730 11.254347 11.328016 10.592796 9.719234 29 C 9.443202 10.249886 10.209457 9.405232 8.572135 30 C 8.122264 8.986600 9.015254 8.227526 7.326576 31 C 11.740572 12.563004 12.574755 11.821494 10.999750 32 H 4.681332 4.777193 4.971349 4.923627 4.757697 33 H 4.033242 5.127072 6.056973 5.986680 5.063039 34 H 1.079101 2.123216 3.389754 3.843800 3.391025 35 H 3.388375 2.139210 1.084526 2.167361 3.379733 36 H 3.944283 4.863321 4.851977 3.891947 2.678764 37 H 7.254623 8.451221 9.125324 8.749277 7.655092 38 H 8.975689 10.078655 10.552852 10.035175 8.985262 39 H 11.031281 12.026992 12.331323 11.727452 10.763834 40 H 9.856129 10.565023 10.384186 9.518834 8.775195 41 H 7.454302 8.250868 8.166804 7.307621 6.443737 42 H 4.061335 5.011804 5.103530 4.177753 2.932275 43 H 4.392451 5.618052 6.104441 5.448474 4.159938 21 22 23 24 25 21 C 0.000000 22 C 1.382826 0.000000 23 C 3.793035 2.425034 0.000000 24 C 3.527406 2.222022 1.393115 0.000000 25 C 4.798575 3.597958 2.544307 1.468283 0.000000 26 C 6.015040 4.722029 3.012384 2.501616 1.397126 27 C 7.207961 5.974590 4.393093 3.767488 2.414540 28 C 7.398565 6.315926 5.202677 4.255386 2.787317 29 C 6.453390 5.531619 4.953048 3.747518 2.414461 30 C 5.091461 4.150599 3.779915 2.472142 1.397675 31 C 8.775957 7.728012 6.605692 5.683514 4.215462 32 H 6.484191 7.728417 9.833360 9.944572 11.271559 33 H 4.653199 5.332319 6.744767 7.321316 8.770741 34 H 3.867008 4.577252 6.213303 6.551026 7.915363 35 H 5.998911 7.045088 9.116418 8.856014 9.880036 36 H 1.080505 2.085884 4.455175 3.865676 4.915636 37 H 4.835817 3.483720 1.076972 2.223988 2.929046 38 H 6.196757 4.835498 2.706502 2.735154 2.157721 39 H 8.141760 6.862363 5.047390 4.641311 3.394984 40 H 6.931036 6.170201 5.894851 4.613006 3.395210 41 H 4.456870 3.756224 4.048088 2.657633 2.139977 42 H 2.695353 3.896860 6.108443 5.917585 7.108333 43 H 2.832605 3.576377 5.317491 5.502840 6.822998 26 27 28 29 30 26 C 0.000000 27 C 1.382035 0.000000 28 C 2.404001 1.397495 0.000000 29 C 2.783004 2.421319 1.397700 0.000000 30 C 2.410499 2.783389 2.404165 1.381727 0.000000 31 C 3.708796 2.445703 1.428147 2.448107 3.710288 32 H 12.435377 13.669017 13.850524 12.821040 11.501508 33 H 9.645796 10.994501 11.532414 10.818029 9.445479 34 H 8.921895 10.197389 10.571088 9.743362 8.401924 35 H 11.125253 12.142565 12.049074 10.913950 9.776225 36 H 6.239669 7.306164 7.292232 6.200661 4.906404 37 H 2.878592 4.208541 5.252176 5.286933 4.299234 38 H 1.080668 2.125146 3.377189 3.863582 3.396197 39 H 2.141969 1.080049 2.149792 3.398608 3.863415 40 H 3.863159 3.398522 2.149807 1.080178 2.141855 41 H 3.384334 3.863093 3.387746 2.141900 1.079801 42 H 8.305803 9.452737 9.564156 8.548793 7.265901 43 H 7.825846 9.078092 9.441936 8.634238 7.309189 31 32 33 34 35 31 C 0.000000 32 H 15.201166 0.000000 33 H 12.951881 4.152184 0.000000 34 H 11.955252 4.964253 3.560726 0.000000 35 H 13.251103 5.579640 7.024143 4.254083 0.000000 36 H 8.606784 6.629522 5.416629 4.505782 5.822570 37 H 6.582867 10.696236 7.375467 6.956326 10.033576 38 H 4.568867 12.464617 9.388426 8.837386 11.406394 39 H 2.663615 14.570577 11.724449 11.010646 13.108415 40 H 2.667043 13.135326 11.430815 10.256623 11.029490 41 H 4.586999 10.725051 8.990063 7.847380 8.914841 42 H 10.885325 4.574227 3.829846 4.517606 6.137534 43 H 10.816961 5.148439 2.784122 4.424753 7.181986 36 37 38 39 40 36 H 0.000000 37 H 5.529373 0.000000 38 H 6.592579 2.209896 0.000000 39 H 8.304797 4.652899 2.449318 0.000000 40 H 6.521693 6.307819 4.943704 4.288407 0.000000 41 H 4.095540 4.776702 4.284276 4.943136 2.476075 42 H 2.678932 7.081435 8.471499 10.381566 8.886898 43 H 3.385866 6.143135 7.773427 9.895051 9.165702 41 42 43 41 H 0.000000 42 H 6.528456 0.000000 43 H 6.793452 1.780319 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3366379 0.0584630 0.0557306 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.4822017908 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.4469558104 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-47478.chk" B after Tr= -0.000008 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= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 727. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2293 1626. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 727. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 3227 3168. Error on total polarization charges = 0.00602 SCF Done: E(RPW6B95D3) = -1756.79213802 A.U. after 2 cycles NFock= 2 Conv=0.91D-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 -0.000000586 -0.000000103 -0.000000131 2 9 -0.000001007 0.000001107 0.000000356 3 9 0.000000353 -0.000000194 -0.000000072 4 8 -0.000000854 -0.000000115 -0.000000208 5 1 -0.000000886 0.000000235 -0.000000063 6 7 -0.000001356 -0.000000496 -0.000000511 7 7 -0.000000534 -0.000000540 -0.000000390 8 7 -0.000000690 -0.000000620 -0.000000439 9 7 0.000000359 -0.000000281 0.000000010 10 7 0.000002046 0.000000110 0.000000432 11 6 -0.000000913 -0.000000455 -0.000000475 12 6 -0.000001172 -0.000000519 -0.000000523 13 6 -0.000000355 -0.000000576 -0.000000404 14 6 -0.000000425 -0.000000122 -0.000000052 15 6 -0.000000330 0.000000202 0.000000028 16 6 -0.000000645 0.000000592 0.000000167 17 6 -0.000000659 0.000000600 0.000000297 18 6 -0.000000324 0.000000587 0.000000250 19 6 0.000000274 0.000001154 0.000000402 20 6 0.000000320 -0.000000037 0.000000332 21 6 -0.000000039 -0.000000169 -0.000000024 22 6 -0.000000031 0.000000096 -0.000000011 23 6 -0.000000240 0.000000018 -0.000000095 24 6 0.000000245 0.000000106 -0.000000001 25 6 0.000000616 -0.000000003 0.000000118 26 6 0.000000531 0.000000025 -0.000000018 27 6 0.000000893 -0.000000201 0.000000143 28 6 0.000001386 0.000000040 0.000000189 29 6 0.000001514 0.000000193 0.000000152 30 6 0.000001123 -0.000000058 0.000000212 31 6 0.000001598 0.000000246 0.000000826 32 1 -0.000000914 -0.000000438 -0.000000451 33 1 -0.000001388 -0.000000529 -0.000000594 34 1 -0.000001043 0.000000536 0.000000047 35 1 -0.000000188 0.000001170 0.000000510 36 1 0.000000368 -0.000000205 -0.000000012 37 1 -0.000000416 -0.000000005 -0.000000128 38 1 0.000000131 -0.000000026 0.000000029 39 1 0.000000770 0.000000004 0.000000229 40 1 0.000001816 0.000000146 0.000000487 41 1 0.000001168 0.000000040 0.000000324 42 1 -0.000000022 -0.000000704 -0.000000379 43 1 -0.000000489 -0.000000813 -0.000000558 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002046 RMS 0.000000602 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000451 RMS 0.000000067 Search for a local minimum. Step number 173 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 173 DE= 1.50D-11 DEPred=-1.53D-12 R=-9.79D+00 Trust test=-9.79D+00 RLast= 1.83D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 0 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 -1 -1 0 Eigenvalues --- 0.00118 0.00374 0.00562 0.00670 0.01092 Eigenvalues --- 0.01192 0.01448 0.01524 0.01620 0.01842 Eigenvalues --- 0.01854 0.01887 0.01987 0.02093 0.02122 Eigenvalues --- 0.02124 0.02156 0.02182 0.02189 0.02216 Eigenvalues --- 0.02229 0.02235 0.02254 0.02260 0.02309 Eigenvalues --- 0.02316 0.02379 0.02430 0.02508 0.02523 Eigenvalues --- 0.02589 0.03442 0.04340 0.05220 0.05444 Eigenvalues --- 0.05612 0.06220 0.06337 0.07063 0.07480 Eigenvalues --- 0.08066 0.08121 0.09301 0.12795 0.13340 Eigenvalues --- 0.15384 0.15740 0.15838 0.15917 0.15987 Eigenvalues --- 0.16002 0.16007 0.16011 0.16043 0.16127 Eigenvalues --- 0.16250 0.16658 0.19948 0.21680 0.22053 Eigenvalues --- 0.22840 0.23067 0.23343 0.23425 0.23656 Eigenvalues --- 0.23944 0.24360 0.24790 0.24909 0.24939 Eigenvalues --- 0.25208 0.25849 0.25875 0.26305 0.26692 Eigenvalues --- 0.27597 0.31336 0.33003 0.34352 0.34673 Eigenvalues --- 0.34937 0.35396 0.35500 0.35800 0.35862 Eigenvalues --- 0.35884 0.35951 0.35999 0.36098 0.36286 Eigenvalues --- 0.36454 0.36566 0.37041 0.38380 0.39857 Eigenvalues --- 0.40607 0.41202 0.41747 0.42306 0.43012 Eigenvalues --- 0.43751 0.44637 0.45067 0.46122 0.46270 Eigenvalues --- 0.46810 0.47257 0.47452 0.47828 0.49460 Eigenvalues --- 0.49959 0.51695 0.52344 0.52817 0.53536 Eigenvalues --- 0.53623 0.54434 0.54755 0.56347 0.57064 Eigenvalues --- 0.60987 0.67491 1.28703 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 173 172 171 170 169 168 167 166 165 164 RFO step: Lambda=-4.36560297D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.17850229D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005598 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34424 -0.00000 0.00000 -0.00000 -0.00000 3.34424 R2 3.19374 -0.00000 0.00000 -0.00000 -0.00000 3.19374 R3 2.53761 0.00000 0.00000 0.00000 0.00000 2.53761 R4 2.57882 -0.00000 0.00000 -0.00000 -0.00000 2.57882 R5 1.82276 -0.00000 0.00000 -0.00000 -0.00000 1.82276 R6 2.66387 0.00000 0.00000 -0.00000 -0.00000 2.66387 R7 2.56532 0.00000 0.00000 0.00000 0.00000 2.56532 R8 2.48643 -0.00000 0.00000 0.00000 0.00000 2.48643 R9 2.55376 0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48837 0.00000 0.00000 0.00000 0.00000 2.48837 R11 2.54294 -0.00000 0.00000 -0.00000 -0.00000 2.54294 R12 2.71707 -0.00000 0.00000 0.00000 0.00000 2.71707 R13 2.52435 -0.00000 0.00000 -0.00000 -0.00000 2.52435 R14 2.53347 -0.00000 0.00000 -0.00000 -0.00000 2.53347 R15 2.18966 -0.00000 0.00000 -0.00000 -0.00000 2.18966 R16 2.03527 0.00000 0.00000 0.00000 0.00000 2.03527 R17 2.03345 -0.00000 0.00000 -0.00000 -0.00000 2.03345 R18 2.91675 0.00000 0.00000 -0.00000 -0.00000 2.91675 R19 2.04768 -0.00000 0.00000 -0.00000 -0.00000 2.04768 R20 2.05702 -0.00000 0.00000 -0.00000 -0.00000 2.05702 R21 2.95420 0.00000 0.00000 -0.00000 -0.00000 2.95420 R22 2.77511 -0.00000 0.00000 -0.00000 -0.00000 2.77511 R23 2.63483 -0.00000 0.00000 0.00000 0.00000 2.63483 R24 2.62753 0.00000 0.00000 0.00000 0.00000 2.62753 R25 2.61390 -0.00000 0.00000 -0.00000 -0.00000 2.61390 R26 2.03921 -0.00000 0.00000 -0.00000 -0.00000 2.03921 R27 2.63618 0.00000 0.00000 0.00000 0.00000 2.63618 R28 2.59433 0.00000 0.00000 0.00000 0.00000 2.59433 R29 2.04946 0.00000 0.00000 0.00000 0.00000 2.04946 R30 2.57046 0.00000 0.00000 0.00000 0.00000 2.57046 R31 2.61316 -0.00000 0.00000 -0.00000 -0.00000 2.61316 R32 2.04186 -0.00000 0.00000 -0.00000 -0.00000 2.04186 R33 2.63261 -0.00000 0.00000 0.00000 0.00000 2.63261 R34 2.03518 -0.00000 0.00000 -0.00000 -0.00000 2.03518 R35 2.77465 -0.00000 0.00000 -0.00000 -0.00000 2.77465 R36 2.64018 -0.00000 0.00000 -0.00000 -0.00000 2.64018 R37 2.64122 -0.00000 0.00000 -0.00000 -0.00000 2.64122 R38 2.61167 0.00000 0.00000 0.00000 0.00000 2.61167 R39 2.04217 -0.00000 0.00000 -0.00000 -0.00000 2.04217 R40 2.64088 0.00000 0.00000 0.00000 0.00000 2.64088 R41 2.04100 0.00000 0.00000 0.00000 0.00000 2.04100 R42 2.64127 0.00000 0.00000 0.00000 0.00000 2.64127 R43 2.69881 0.00000 0.00000 0.00000 0.00000 2.69881 R44 2.61109 0.00000 0.00000 0.00000 0.00000 2.61109 R45 2.04124 0.00000 0.00000 0.00000 0.00000 2.04124 R46 2.04053 -0.00000 0.00000 -0.00000 -0.00000 2.04053 A1 1.55286 -0.00000 0.00000 -0.00000 -0.00000 1.55286 A2 1.89948 -0.00000 0.00000 0.00000 0.00000 1.89948 A3 1.78828 0.00000 0.00000 -0.00000 -0.00000 1.78828 A4 1.78391 0.00000 0.00000 0.00000 0.00000 1.78391 A5 1.91521 0.00000 0.00000 0.00000 0.00000 1.91521 A6 2.10281 -0.00000 0.00000 0.00000 0.00000 2.10281 A7 2.25650 0.00000 0.00000 0.00000 0.00000 2.25650 A8 1.95894 0.00000 0.00000 0.00000 0.00000 1.95894 A9 2.01197 -0.00000 0.00000 -0.00000 -0.00000 2.01197 A10 2.15007 0.00000 0.00000 -0.00000 -0.00000 2.15007 A11 2.12112 0.00000 0.00000 0.00000 0.00000 2.12112 A12 1.92524 0.00000 0.00000 0.00000 0.00000 1.92524 A13 2.21875 -0.00000 0.00000 0.00000 0.00000 2.21875 A14 2.13919 -0.00000 0.00000 -0.00000 -0.00000 2.13919 A15 1.93450 0.00000 0.00000 -0.00000 -0.00000 1.93450 A16 1.87756 -0.00000 0.00000 -0.00000 -0.00000 1.87756 A17 1.91910 -0.00000 0.00000 -0.00000 -0.00000 1.91910 A18 1.92570 -0.00000 0.00000 0.00000 0.00000 1.92570 A19 1.88581 0.00000 0.00000 0.00000 0.00000 1.88581 A20 1.92151 0.00000 0.00000 -0.00000 -0.00000 1.92151 A21 1.83263 0.00000 0.00000 0.00000 0.00000 1.83263 A22 1.94308 -0.00000 0.00000 0.00000 0.00000 1.94308 A23 1.95931 -0.00000 0.00000 0.00000 0.00000 1.95931 A24 1.91532 0.00000 0.00000 0.00000 0.00000 1.91533 A25 1.97051 0.00000 0.00000 0.00000 0.00000 1.97051 A26 1.84494 -0.00000 0.00000 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2.01020 0.00000 0.00000 0.00000 0.00000 2.01020 A46 1.96628 0.00000 0.00000 -0.00000 -0.00000 1.96628 A47 2.19193 -0.00000 0.00000 -0.00000 -0.00000 2.19193 A48 2.12377 0.00000 0.00000 0.00000 0.00000 2.12377 A49 1.94758 0.00000 0.00000 0.00000 0.00000 1.94758 A50 2.10236 -0.00000 0.00000 -0.00000 -0.00000 2.10236 A51 2.23321 -0.00000 0.00000 0.00000 0.00000 2.23321 A52 1.99908 -0.00000 0.00000 -0.00000 -0.00000 1.99908 A53 2.09328 0.00000 0.00000 -0.00000 -0.00000 2.09328 A54 2.19076 -0.00000 0.00000 0.00000 0.00000 2.19076 A55 2.12246 -0.00000 0.00000 0.00000 0.00000 2.12246 A56 2.08037 -0.00000 0.00000 -0.00000 -0.00000 2.08037 A57 2.08036 0.00000 0.00000 -0.00000 -0.00000 2.08036 A58 2.10554 0.00000 0.00000 0.00000 0.00000 2.10554 A59 2.10442 0.00000 0.00000 0.00000 0.00000 2.10442 A60 2.07321 -0.00000 0.00000 -0.00000 -0.00000 2.07321 A61 2.08986 -0.00000 0.00000 0.00000 0.00000 2.08986 A62 2.10170 0.00000 0.00000 0.00000 0.00000 2.10170 A63 2.09162 -0.00000 0.00000 -0.00000 -0.00000 2.09162 A64 2.09527 -0.00000 0.00000 -0.00000 -0.00000 2.09527 A65 2.09238 0.00000 0.00000 0.00000 0.00000 2.09238 A66 2.09554 0.00000 0.00000 0.00000 0.00000 2.09554 A67 2.09022 -0.00000 0.00000 -0.00000 -0.00000 2.09022 A68 2.09117 -0.00000 0.00000 -0.00000 -0.00000 2.09117 A69 2.10179 0.00000 0.00000 0.00000 0.00000 2.10179 A70 2.10512 0.00000 0.00000 0.00000 0.00000 2.10512 A71 2.07568 -0.00000 0.00000 -0.00000 -0.00000 2.07568 A72 2.10239 -0.00000 0.00000 -0.00000 -0.00000 2.10239 A73 3.14039 0.00000 0.00000 0.00000 0.00000 3.14039 A74 3.14133 -0.00000 0.00000 0.00000 0.00000 3.14133 D1 -0.00331 0.00000 0.00000 0.00000 0.00000 -0.00331 D2 3.08612 0.00000 0.00000 0.00000 0.00000 3.08612 D3 -0.00231 -0.00000 0.00000 0.00000 0.00000 -0.00231 D4 3.13036 -0.00000 0.00000 0.00001 0.00001 3.13037 D5 -2.86312 -0.00000 0.00000 -0.00000 -0.00000 -2.86312 D6 -0.79163 0.00000 0.00000 0.00000 0.00000 -0.79163 D7 1.27285 -0.00000 0.00000 -0.00000 -0.00000 1.27285 D8 0.00408 -0.00000 0.00000 -0.00000 -0.00000 0.00408 D9 3.13865 0.00000 0.00000 -0.00000 -0.00000 3.13865 D10 -0.01312 0.00000 0.00000 0.00000 0.00000 -0.01312 D11 3.13016 0.00000 0.00000 0.00000 0.00000 3.13016 D12 -0.01427 0.00000 0.00000 0.00000 0.00000 -0.01427 D13 -3.02741 0.00000 0.00000 -0.00000 -0.00000 -3.02741 D14 0.00631 0.00000 0.00000 0.00000 0.00000 0.00631 D15 -3.12838 -0.00000 0.00000 -0.00000 -0.00000 -3.12838 D16 0.01816 -0.00000 0.00000 -0.00000 -0.00000 0.01816 D17 -3.12503 -0.00000 0.00000 0.00000 0.00000 -3.12503 D18 3.01664 -0.00000 0.00000 -0.00000 -0.00000 3.01664 D19 -0.12655 -0.00000 0.00000 0.00000 0.00000 -0.12655 D20 1.74106 -0.00000 0.00000 0.00000 0.00000 1.74106 D21 -0.36561 -0.00000 0.00000 0.00000 0.00000 -0.36561 D22 -2.45820 0.00000 0.00000 0.00000 0.00000 -2.45820 D23 -1.24411 -0.00000 0.00000 -0.00000 -0.00000 -1.24411 D24 2.93240 -0.00000 0.00000 -0.00000 -0.00000 2.93240 D25 0.83981 0.00000 0.00000 -0.00000 -0.00000 0.83981 D26 0.00822 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 -3.10264 D64 0.10828 0.00000 0.00000 0.00000 0.00000 0.10829 D65 0.10687 0.00000 0.00000 0.00000 0.00000 0.10687 D66 -2.96539 0.00000 0.00000 0.00000 0.00000 -2.96538 D67 -0.04617 -0.00000 0.00000 -0.00000 -0.00000 -0.04617 D68 3.02264 0.00000 0.00000 -0.00000 -0.00000 3.02264 D69 3.03001 0.00000 0.00000 0.00000 0.00000 3.03001 D70 -0.05150 -0.00000 0.00000 -0.00000 -0.00000 -0.05150 D71 0.09394 -0.00000 0.00000 0.00000 0.00000 0.09394 D72 -3.10423 0.00000 0.00000 0.00000 0.00000 -3.10422 D73 -3.07043 -0.00000 0.00000 -0.00000 -0.00000 -3.07043 D74 0.01459 -0.00000 0.00000 0.00000 0.00000 0.01459 D75 0.00763 0.00000 0.00000 -0.00000 -0.00000 0.00762 D76 3.13737 -0.00000 0.00000 0.00000 0.00000 3.13738 D77 -3.12421 0.00000 0.00000 -0.00001 -0.00001 -3.12422 D78 0.00554 -0.00000 0.00000 -0.00001 -0.00001 0.00554 D79 -3.06103 -0.00000 0.00000 -0.00009 -0.00009 -3.06112 D80 0.08041 -0.00000 0.00000 -0.00009 -0.00009 0.08032 D81 0.09299 -0.00000 0.00000 -0.00009 -0.00009 0.09290 D82 -3.04875 -0.00000 0.00000 -0.00009 -0.00009 -3.04884 D83 -3.13844 0.00000 0.00000 -0.00000 -0.00000 -3.13844 D84 0.01038 -0.00000 0.00000 -0.00001 -0.00001 0.01037 D85 0.00331 0.00000 0.00000 -0.00000 -0.00000 0.00330 D86 -3.13106 -0.00000 0.00000 -0.00001 -0.00001 -3.13107 D87 3.13867 0.00000 0.00000 0.00000 0.00000 3.13867 D88 -0.00176 -0.00000 0.00000 0.00000 0.00000 -0.00176 D89 -0.00307 0.00000 0.00000 0.00000 0.00000 -0.00307 D90 3.13968 -0.00000 0.00000 0.00000 0.00000 3.13969 D91 -0.00119 -0.00000 0.00000 0.00000 0.00000 -0.00119 D92 -3.14033 -0.00000 0.00000 -0.00000 -0.00000 -3.14033 D93 3.13330 0.00000 0.00000 0.00001 0.00001 3.13331 D94 -0.00583 0.00000 0.00000 0.00001 0.00001 -0.00582 D95 -0.00119 0.00000 0.00000 0.00000 0.00000 -0.00119 D96 3.14154 0.00000 0.00000 -0.00000 -0.00000 3.14154 D97 3.13796 0.00000 0.00000 0.00000 0.00000 3.13796 D98 -0.00250 0.00000 0.00000 0.00000 0.00000 -0.00250 D99 0.00142 0.00000 0.00000 -0.00000 -0.00000 0.00142 D100 -3.14100 0.00000 0.00000 -0.00000 -0.00000 -3.14100 D101 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D102 -0.00054 0.00000 0.00000 0.00000 0.00000 -0.00054 D103 0.00073 -0.00000 0.00000 -0.00000 -0.00000 0.00073 D104 3.14114 -0.00000 0.00000 -0.00000 -0.00000 3.14114 D105 -3.14003 -0.00000 0.00000 -0.00000 -0.00000 -3.14003 D106 0.00038 0.00000 0.00000 -0.00000 -0.00000 0.00038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000340 0.000006 NO RMS Displacement 0.000056 0.000004 NO Predicted change in Energy=-2.424676D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230441 5.330085 7.763600 2 9 0 -0.203594 7.355405 1.467837 3 9 0 3.054927 10.102379 4.835534 4 8 0 2.795763 5.892481 5.092405 5 1 0 1.848604 5.713654 5.056498 6 7 0 4.825377 6.250024 1.486277 7 7 0 4.794772 8.246458 2.542997 8 7 0 4.713265 7.233254 3.433524 9 7 0 1.924313 7.702738 8.770837 10 7 0 -0.168187 9.200040 15.905335 11 6 0 4.864249 7.603951 1.395702 12 6 0 4.719679 6.055165 2.783231 13 6 0 4.478092 7.503279 4.826034 14 6 0 2.992702 7.285281 5.184379 15 6 0 2.086294 8.055933 4.170269 16 6 0 1.291246 7.347080 3.270561 17 6 0 0.557301 8.048014 2.330716 18 6 0 0.529580 9.442624 2.312432 19 6 0 1.357699 10.111243 3.179564 20 6 0 2.140991 9.441466 4.067298 21 6 0 2.641621 7.810412 6.510102 22 6 0 2.259329 7.094469 7.629694 23 6 0 1.765562 5.490818 9.380488 24 6 0 1.654986 6.829082 9.751419 25 6 0 1.266454 7.316554 11.080806 26 6 0 1.070403 6.442313 12.152827 27 6 0 0.701177 6.922702 13.394969 28 6 0 0.523247 8.296114 13.582255 29 6 0 0.719765 9.179053 12.516720 30 6 0 1.088562 8.688663 11.278707 31 6 0 0.141656 8.795881 14.864528 32 1 0 4.952226 8.129968 0.460002 33 1 0 4.647802 5.111007 3.294403 34 1 0 1.281014 6.268609 3.235150 35 1 0 -0.185350 9.941238 1.667098 36 1 0 2.660968 8.883478 6.635185 37 1 0 1.585649 4.618594 9.986067 38 1 0 1.211305 5.378257 12.027234 39 1 0 0.551700 6.243769 14.221536 40 1 0 0.581724 10.239943 12.665859 41 1 0 1.242950 9.360585 10.447649 42 1 0 4.763425 8.531833 5.012628 43 1 0 5.075313 6.832109 5.440648 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.047203 0.000000 3 F 5.659341 5.431870 0.000000 4 O 2.787680 4.926843 4.225683 0.000000 5 H 2.760675 4.448073 4.556858 0.964561 0.000000 6 N 6.854544 5.149054 5.403023 4.153473 4.679247 7 N 6.506591 5.189760 3.424505 4.004588 4.627385 8 N 5.341912 5.296636 3.598277 2.868165 3.626226 9 N 2.595714 7.614621 4.745859 4.191339 4.214085 10 N 9.328335 14.554906 11.564739 11.689500 11.572364 11 C 7.256552 5.074447 4.620415 4.568740 5.105759 12 C 5.614812 5.259230 4.833559 3.010017 3.677967 13 C 4.289989 5.763467 2.963244 2.344325 3.189057 14 C 3.325089 4.902439 2.839297 1.409658 1.948159 15 C 4.512544 3.610743 2.359824 2.456462 2.515585 16 C 5.013757 2.341886 3.626484 2.774626 2.483607 17 C 6.301013 1.342844 4.090558 4.157398 3.813999 18 C 7.037125 2.367988 3.630247 5.046519 4.814036 19 C 6.680909 3.600318 2.371265 4.850252 4.806523 20 C 5.529386 4.075037 1.364651 3.751648 3.867892 21 C 2.809333 5.807471 2.868469 2.389997 2.671748 22 C 1.769695 6.640976 4.181845 2.858386 2.949014 23 C 1.690052 8.364467 6.601937 4.428352 4.330525 24 C 2.555302 8.505826 6.069616 4.887229 4.829488 25 C 3.984870 9.724800 7.068443 6.342533 6.261029 26 C 4.674190 10.799343 8.418859 7.288946 7.175961 27 C 6.048752 11.969224 9.429444 8.624455 8.503440 28 C 6.750451 12.172606 9.283163 9.111494 9.006342 29 C 6.299909 11.236374 8.081221 8.380440 8.302902 30 C 4.993988 9.985009 6.883288 7.000250 6.938604 31 C 8.173001 13.478335 10.524961 10.534154 10.421672 32 H 8.281908 5.310194 5.160953 5.578157 6.049696 33 H 5.085799 5.648868 5.461331 2.696954 3.362093 34 H 4.721133 2.551192 4.517277 2.425971 1.986817 35 H 8.016615 2.593563 4.534793 6.083765 5.787700 36 H 3.753036 6.102639 2.208997 3.368145 3.633177 37 H 2.421020 9.124241 7.665421 5.199528 5.056575 38 H 4.384009 10.835678 8.799819 7.132095 7.007839 39 H 6.734830 12.824314 10.452371 9.407457 9.271510 40 H 7.131418 11.590211 8.212774 9.008862 8.943973 41 H 4.942083 9.313982 5.943850 6.566400 6.536928 42 H 4.922910 6.214564 2.327433 3.293059 4.054656 43 H 3.968058 6.627513 3.891374 2.490085 3.436592 6 7 8 9 10 6 N 0.000000 7 N 2.259058 0.000000 8 N 2.184281 1.351394 0.000000 9 N 7.974420 6.879038 6.040330 0.000000 10 N 15.541799 14.286090 13.536724 7.584295 0.000000 11 C 1.357510 1.316787 2.076760 7.940127 15.440284 12 C 1.315764 2.205701 1.345665 6.810286 14.351692 13 C 3.584025 2.421748 1.437812 4.703514 12.133335 14 C 4.255163 3.338894 2.455308 3.765423 11.340037 15 C 4.238832 3.165465 2.849662 4.616949 12.004309 16 C 4.108198 3.689570 3.427788 5.548001 12.853051 17 C 4.707687 4.247422 4.376306 6.592655 13.642719 18 C 5.415635 4.435745 4.862241 6.832531 13.612962 19 C 5.459032 3.961832 4.427996 6.114269 12.849275 20 C 4.904376 3.285436 3.448835 5.019304 12.063570 21 C 5.695825 4.534768 3.753685 2.374247 9.904367 22 C 6.711130 5.799141 4.863014 1.335828 8.877641 23 C 8.500438 7.970003 6.862319 2.299885 7.750570 24 C 8.871261 7.989278 7.030805 1.340654 6.842228 25 C 10.288752 9.284823 8.388586 2.432668 5.374178 26 C 11.309823 10.463015 9.482735 3.708866 4.818763 27 C 12.620558 11.673695 10.743541 4.846350 3.499142 28 C 13.000288 11.836959 11.030986 5.046267 2.586864 29 C 12.128724 10.814369 10.111312 4.202627 3.503086 30 C 10.761154 9.499693 8.763765 2.821336 4.821474 31 C 14.401258 13.182317 12.410047 6.442507 1.158718 32 H 2.145581 2.092183 3.114969 8.855550 16.307115 33 H 2.144345 3.227579 2.127810 6.642725 14.104948 34 H 3.952394 4.091144 3.570748 5.754511 13.085376 35 H 6.226166 5.333019 5.869401 7.741103 14.257527 36 H 6.175030 4.658854 4.145575 2.549082 9.697423 37 H 9.241420 8.880268 7.717140 3.332180 7.687869 38 H 11.177355 10.536535 9.463434 4.063953 5.616822 39 H 13.433212 12.585813 11.605124 5.807131 3.477492 40 H 12.605995 11.144330 10.552053 4.838506 3.483959 41 H 10.139801 8.737290 8.109659 2.454466 5.639452 42 H 4.200672 2.486263 2.045090 4.782477 11.975740 43 H 4.004790 3.236583 2.078591 4.666579 11.941987 11 12 13 14 15 11 C 0.000000 12 C 2.084437 0.000000 13 C 3.453467 2.515639 0.000000 14 C 4.237725 3.203302 1.543476 0.000000 15 C 3.952157 3.586316 2.540896 1.563297 0.000000 16 C 4.043196 3.696037 3.549632 2.561537 1.394291 17 C 4.429587 4.636982 4.679311 3.828358 2.392036 18 C 4.796923 5.408647 5.066558 4.355362 2.792459 19 C 4.665252 5.283158 4.387391 3.831263 2.395130 20 C 4.234386 4.445840 3.129583 2.573405 1.390431 21 C 5.580304 4.613977 2.510586 1.468524 2.417331 22 C 6.775532 5.533685 3.598686 2.560041 3.594714 23 C 8.821792 7.250454 5.670174 4.725813 5.816276 24 C 8.984309 7.651597 5.716983 4.780739 5.730657 25 C 10.335762 9.075550 7.033610 6.144003 6.998167 26 C 11.465531 10.062624 8.149839 7.277712 8.207133 27 C 12.719186 11.380244 9.382367 8.532077 9.396694 28 C 12.955133 11.800457 9.640580 8.811601 9.543913 29 C 11.972249 10.977194 8.722379 7.906696 8.531826 30 C 10.635140 9.606946 7.384513 6.537283 7.205949 31 C 14.322460 13.207102 11.011215 10.203709 10.894784 32 H 1.077018 3.123505 4.436190 5.183914 4.688830 33 H 3.141129 1.076057 2.845640 3.322474 4.000132 34 H 4.243381 3.474796 3.778444 2.786215 2.171969 35 H 5.570908 6.356621 6.137607 5.433727 3.870479 36 H 5.826133 5.203382 2.912029 2.183831 2.662873 37 H 9.667262 7.985406 6.581305 5.669853 6.774175 38 H 11.459808 9.910523 8.188095 7.323577 8.346703 39 H 13.599640 12.175485 10.260525 9.418782 10.327966 40 H 12.341188 11.502233 9.172452 8.397344 8.899926 41 H 9.906428 9.041943 6.746724 5.922038 6.466749 42 H 3.735410 3.332568 1.083584 2.172291 2.846591 43 H 4.123334 2.791412 1.088527 2.146697 3.470712 16 17 18 19 20 16 C 0.000000 17 C 1.383217 0.000000 18 C 2.426819 1.395006 0.000000 19 C 2.766459 2.370252 1.372862 0.000000 20 C 2.396520 2.732306 2.382478 1.360228 0.000000 21 C 3.540172 4.676335 4.974462 4.246736 2.979641 22 C 4.472475 5.646708 6.064580 5.451377 4.267676 23 C 6.403273 7.595949 8.191571 7.743781 6.631633 24 C 6.511694 7.599838 7.964651 7.351887 6.274551 25 C 7.810344 8.809200 9.052488 8.381422 7.380337 26 C 8.930959 9.965712 10.301831 9.698609 8.690043 27 C 10.150464 11.122263 11.366709 10.721582 9.768454 28 C 10.383714 11.254325 11.327993 10.592779 9.719225 29 C 9.443208 10.249894 10.209463 9.405234 8.572134 30 C 8.122273 8.986613 9.015264 8.227532 7.326577 31 C 11.740556 12.562982 12.574731 11.821477 10.999741 32 H 4.681339 4.777201 4.971354 4.923627 4.757694 33 H 4.033245 5.127075 6.056974 5.986680 5.063037 34 H 1.079101 2.123215 3.389754 3.843802 3.391026 35 H 3.388375 2.139210 1.084526 2.167361 3.379733 36 H 3.944281 4.863318 4.851974 3.891945 2.678763 37 H 7.254608 8.451202 9.125306 8.749265 7.655085 38 H 8.975632 10.078580 10.552782 10.035131 8.985242 39 H 11.031232 12.026925 12.331257 11.727409 10.763813 40 H 9.856151 10.565053 10.384213 9.518849 8.775200 41 H 7.454336 8.250912 8.166846 7.307647 6.443749 42 H 4.061338 5.011807 5.103533 4.177755 2.932276 43 H 4.392453 5.618054 6.104442 5.448475 4.159937 21 22 23 24 25 21 C 0.000000 22 C 1.382825 0.000000 23 C 3.793035 2.425033 0.000000 24 C 3.527406 2.222022 1.393115 0.000000 25 C 4.798575 3.597958 2.544308 1.468283 0.000000 26 C 6.015044 4.722032 3.012383 2.501616 1.397126 27 C 7.207964 5.974591 4.393093 3.767489 2.414540 28 C 7.398564 6.315925 5.202680 4.255387 2.787317 29 C 6.453384 5.531616 4.953052 3.747518 2.414461 30 C 5.091454 4.150596 3.779918 2.472142 1.397675 31 C 8.775956 7.728012 6.605695 5.683515 4.215463 32 H 6.484191 7.728417 9.833362 9.944573 11.271559 33 H 4.653200 5.332323 6.744775 7.321324 8.770748 34 H 3.867005 4.577244 6.213287 6.551012 7.915348 35 H 5.998906 7.045076 9.116397 8.855993 9.880011 36 H 1.080504 2.085884 4.455175 3.865677 4.915635 37 H 4.835816 3.483719 1.076972 2.223989 2.929049 38 H 6.196767 4.835504 2.706498 2.735156 2.157721 39 H 8.141766 6.862366 5.047389 4.641312 3.394985 40 H 6.931027 6.170196 5.894856 4.613006 3.395210 41 H 4.456859 3.756218 4.048092 2.657633 2.139977 42 H 2.695353 3.896863 6.108449 5.917592 7.108340 43 H 2.832608 3.576384 5.317505 5.502853 6.823011 26 27 28 29 30 26 C 0.000000 27 C 1.382035 0.000000 28 C 2.404001 1.397495 0.000000 29 C 2.783004 2.421319 1.397700 0.000000 30 C 2.410499 2.783389 2.404165 1.381727 0.000000 31 C 3.708797 2.445703 1.428147 2.448108 3.710289 32 H 12.435388 13.669027 13.850523 12.821028 11.501496 33 H 9.645819 10.994522 11.532422 10.818022 9.445471 34 H 8.921855 10.197352 10.571072 9.743369 8.401935 35 H 11.125192 12.142506 12.049046 10.913958 9.776238 36 H 6.239676 7.306169 7.292231 6.200652 4.906395 37 H 2.878590 4.208542 5.252182 5.286942 4.299242 38 H 1.080668 2.125145 3.377188 3.863581 3.396197 39 H 2.141969 1.080049 2.149793 3.398608 3.863415 40 H 3.863159 3.398522 2.149807 1.080178 2.141855 41 H 3.384333 3.863093 3.387746 2.141899 1.079801 42 H 8.305837 9.452766 9.564161 8.548770 7.265876 43 H 7.825892 9.078133 9.441948 8.634219 7.309166 31 32 33 34 35 31 C 0.000000 32 H 15.201164 0.000000 33 H 12.951889 4.152184 0.000000 34 H 11.955237 4.964262 3.560732 0.000000 35 H 13.251074 5.579647 7.024145 4.254082 0.000000 36 H 8.606782 6.629519 5.416629 4.505780 5.822566 37 H 6.582874 10.696238 7.375474 6.956309 10.033555 38 H 4.568866 12.464640 9.388464 8.837326 11.406308 39 H 2.663616 14.570593 11.724480 11.010595 13.108335 40 H 2.667043 13.135305 11.430799 10.256646 11.029523 41 H 4.586999 10.725029 8.990042 7.847414 8.914891 42 H 10.885329 4.574227 3.829846 4.517610 6.137538 43 H 10.816972 5.148439 2.784121 4.424756 7.181987 36 37 38 39 40 36 H 0.000000 37 H 5.529372 0.000000 38 H 6.592593 2.209883 0.000000 39 H 8.304806 4.652896 2.449317 0.000000 40 H 6.521678 6.307830 4.943704 4.288407 0.000000 41 H 4.095520 4.776712 4.284276 4.943136 2.476075 42 H 2.678930 7.081440 8.471557 10.381610 8.886856 43 H 3.385867 6.143146 7.773503 9.895110 9.165661 41 42 43 41 H 0.000000 42 H 6.528401 0.000000 43 H 6.793397 1.780319 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3366373 0.0584630 0.0557307 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.4825210247 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.4472750452 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-47478.chk" B after Tr= 0.000080 -0.000046 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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 1741. Iteration 1 A*A^-1 deviation from orthogonality is 2.43D-15 for 3306 2645. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 1741. Iteration 1 A^-1*A deviation from orthogonality is 2.27D-15 for 3416 2619. Error on total polarization charges = 0.00602 SCF Done: E(RPW6B95D3) = -1756.79213802 A.U. after 5 cycles NFock= 5 Conv=0.62D-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 -0.000000544 -0.000000090 -0.000000088 2 9 -0.000000943 0.000001173 0.000000457 3 9 0.000000469 -0.000000058 0.000000050 4 8 -0.000000727 -0.000000035 -0.000000305 5 1 -0.000001004 0.000000216 -0.000000134 6 7 -0.000001134 -0.000000466 -0.000000495 7 7 -0.000000515 -0.000000509 -0.000000453 8 7 -0.000000578 -0.000000534 -0.000000396 9 7 0.000000355 0.000000133 0.000000085 10 7 0.000002023 0.000000136 0.000000541 11 6 -0.000001074 -0.000000491 -0.000000431 12 6 -0.000001390 -0.000000570 -0.000000615 13 6 -0.000000377 -0.000000606 -0.000000426 14 6 -0.000000346 -0.000000124 -0.000000131 15 6 -0.000000346 0.000000172 -0.000000063 16 6 -0.000000749 0.000000484 0.000000139 17 6 -0.000000607 0.000001136 0.000000280 18 6 -0.000000044 0.000000899 0.000000550 19 6 -0.000000082 0.000000049 0.000000060 20 6 0.000000044 0.000000344 0.000000086 21 6 0.000000075 -0.000000130 -0.000000158 22 6 -0.000000051 -0.000000159 -0.000000161 23 6 -0.000000303 -0.000000154 -0.000000028 24 6 0.000000234 -0.000000185 0.000000048 25 6 0.000000619 -0.000000035 0.000000173 26 6 0.000000473 -0.000000022 0.000000296 27 6 0.000000880 0.000000258 0.000000231 28 6 0.000001315 0.000000103 0.000000464 29 6 0.000001373 -0.000000068 0.000000580 30 6 0.000001038 0.000000176 0.000000332 31 6 0.000001831 -0.000000048 -0.000000011 32 1 -0.000000899 -0.000000459 -0.000000405 33 1 -0.000001406 -0.000000582 -0.000000571 34 1 -0.000001017 0.000000511 0.000000052 35 1 -0.000000016 0.000001045 0.000000642 36 1 0.000000378 -0.000000072 0.000000021 37 1 -0.000000437 -0.000000019 -0.000000086 38 1 0.000000192 -0.000000057 -0.000000001 39 1 0.000000832 0.000000038 0.000000130 40 1 0.000001806 0.000000081 0.000000413 41 1 0.000001151 0.000000080 0.000000209 42 1 -0.000000015 -0.000000711 -0.000000366 43 1 -0.000000486 -0.000000849 -0.000000519 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002023 RMS 0.000000601 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000505 RMS 0.000000084 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= 1.23D-11 DEPred=-2.42D-11 R=-5.06D-01 Trust test=-5.06D-01 RLast= 1.80D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 0 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 -1 -1 Eigenvalues --- 0.00118 0.00374 0.00562 0.00670 0.01092 Eigenvalues --- 0.01192 0.01448 0.01524 0.01620 0.01842 Eigenvalues --- 0.01854 0.01887 0.01987 0.02093 0.02122 Eigenvalues --- 0.02124 0.02156 0.02182 0.02189 0.02216 Eigenvalues --- 0.02229 0.02235 0.02254 0.02260 0.02309 Eigenvalues --- 0.02316 0.02379 0.02430 0.02508 0.02523 Eigenvalues --- 0.02589 0.03442 0.04340 0.05220 0.05444 Eigenvalues --- 0.05612 0.06220 0.06337 0.07063 0.07480 Eigenvalues --- 0.08066 0.08121 0.09301 0.12795 0.13340 Eigenvalues --- 0.15384 0.15740 0.15838 0.15917 0.15987 Eigenvalues --- 0.16002 0.16007 0.16011 0.16043 0.16127 Eigenvalues --- 0.16250 0.16658 0.19948 0.21680 0.22053 Eigenvalues --- 0.22840 0.23067 0.23343 0.23425 0.23656 Eigenvalues --- 0.23944 0.24360 0.24790 0.24909 0.24939 Eigenvalues --- 0.25208 0.25849 0.25875 0.26305 0.26692 Eigenvalues --- 0.27597 0.31336 0.33003 0.34352 0.34673 Eigenvalues --- 0.34937 0.35396 0.35500 0.35800 0.35862 Eigenvalues --- 0.35884 0.35951 0.35999 0.36098 0.36286 Eigenvalues --- 0.36454 0.36566 0.37041 0.38380 0.39857 Eigenvalues --- 0.40607 0.41202 0.41747 0.42306 0.43012 Eigenvalues --- 0.43751 0.44637 0.45067 0.46122 0.46270 Eigenvalues --- 0.46810 0.47257 0.47452 0.47828 0.49460 Eigenvalues --- 0.49959 0.51695 0.52344 0.52817 0.53536 Eigenvalues --- 0.53623 0.54434 0.54755 0.56347 0.57064 Eigenvalues --- 0.60987 0.67491 1.28703 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 174 173 172 171 170 169 168 167 166 165 RFO step: Lambda=-6.01139127D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.49074 0.50926 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002826 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34424 0.00000 0.00000 0.00000 0.00000 3.34424 R2 3.19374 0.00000 0.00000 0.00000 0.00000 3.19374 R3 2.53761 -0.00000 -0.00000 -0.00000 -0.00000 2.53761 R4 2.57882 0.00000 0.00000 -0.00000 -0.00000 2.57882 R5 1.82276 0.00000 0.00000 0.00000 0.00000 1.82276 R6 2.66387 -0.00000 0.00000 -0.00000 -0.00000 2.66387 R7 2.56532 -0.00000 -0.00000 0.00000 -0.00000 2.56532 R8 2.48643 -0.00000 -0.00000 -0.00000 -0.00000 2.48643 R9 2.55376 0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48837 -0.00000 -0.00000 -0.00000 -0.00000 2.48837 R11 2.54294 0.00000 0.00000 0.00000 0.00000 2.54294 R12 2.71707 -0.00000 -0.00000 -0.00000 -0.00000 2.71707 R13 2.52435 0.00000 0.00000 0.00000 0.00000 2.52435 R14 2.53347 0.00000 0.00000 -0.00000 0.00000 2.53347 R15 2.18966 0.00000 0.00000 -0.00000 0.00000 2.18966 R16 2.03527 -0.00000 -0.00000 -0.00000 -0.00000 2.03527 R17 2.03345 0.00000 0.00000 0.00000 0.00000 2.03345 R18 2.91675 -0.00000 0.00000 0.00000 0.00000 2.91675 R19 2.04768 -0.00000 0.00000 -0.00000 0.00000 2.04768 R20 2.05702 0.00000 0.00000 0.00000 0.00000 2.05702 R21 2.95420 0.00000 0.00000 0.00000 0.00000 2.95420 R22 2.77511 0.00000 0.00000 -0.00000 0.00000 2.77511 R23 2.63483 -0.00000 -0.00000 -0.00000 -0.00000 2.63483 R24 2.62753 0.00000 -0.00000 0.00000 -0.00000 2.62753 R25 2.61390 0.00000 0.00000 -0.00000 0.00000 2.61390 R26 2.03921 0.00000 0.00000 0.00000 0.00000 2.03921 R27 2.63618 -0.00000 -0.00000 -0.00000 -0.00000 2.63618 R28 2.59433 -0.00000 -0.00000 -0.00000 -0.00000 2.59433 R29 2.04946 -0.00000 -0.00000 -0.00000 -0.00000 2.04946 R30 2.57046 -0.00000 -0.00000 0.00000 -0.00000 2.57046 R31 2.61316 0.00000 0.00000 0.00000 0.00000 2.61316 R32 2.04186 0.00000 0.00000 0.00000 0.00000 2.04186 R33 2.63261 0.00000 -0.00000 0.00000 -0.00000 2.63261 R34 2.03518 0.00000 0.00000 -0.00000 0.00000 2.03518 R35 2.77465 0.00000 0.00000 0.00000 0.00000 2.77465 R36 2.64018 0.00000 0.00000 0.00000 0.00000 2.64018 R37 2.64122 0.00000 0.00000 0.00000 0.00000 2.64122 R38 2.61167 -0.00000 -0.00000 -0.00000 -0.00000 2.61167 R39 2.04217 0.00000 0.00000 -0.00000 0.00000 2.04217 R40 2.64088 -0.00000 -0.00000 -0.00000 -0.00000 2.64088 R41 2.04100 -0.00000 -0.00000 -0.00000 -0.00000 2.04100 R42 2.64127 -0.00000 -0.00000 -0.00000 -0.00000 2.64127 R43 2.69881 -0.00000 -0.00000 -0.00000 -0.00000 2.69881 R44 2.61109 -0.00000 -0.00000 -0.00000 -0.00000 2.61109 R45 2.04124 -0.00000 -0.00000 0.00000 -0.00000 2.04124 R46 2.04053 0.00000 0.00000 0.00000 0.00000 2.04053 A1 1.55286 0.00000 0.00000 0.00000 0.00000 1.55286 A2 1.89948 -0.00000 -0.00000 -0.00000 -0.00000 1.89948 A3 1.78828 0.00000 0.00000 0.00000 0.00000 1.78828 A4 1.78391 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000172 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.982053D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230425 5.330083 7.763597 2 9 0 -0.203585 7.355428 1.467823 3 9 0 3.054935 10.102380 4.835540 4 8 0 2.795748 5.892481 5.092401 5 1 0 1.848588 5.713660 5.056490 6 7 0 4.825374 6.250013 1.486281 7 7 0 4.794778 8.246447 2.543001 8 7 0 4.713263 7.233243 3.433528 9 7 0 1.924309 7.702738 8.770838 10 7 0 -0.168179 9.200037 15.905340 11 6 0 4.864254 7.603940 1.395706 12 6 0 4.719671 6.055154 2.783235 13 6 0 4.478088 7.503270 4.826037 14 6 0 2.992695 7.285280 5.184378 15 6 0 2.086295 8.055939 4.170266 16 6 0 1.291247 7.347092 3.270553 17 6 0 0.557311 8.048031 2.330707 18 6 0 0.529596 9.442641 2.312425 19 6 0 1.357714 10.111254 3.179562 20 6 0 2.141000 9.441472 4.067298 21 6 0 2.641616 7.810411 6.510102 22 6 0 2.259321 7.094468 7.629693 23 6 0 1.765550 5.490817 9.380487 24 6 0 1.654981 6.829082 9.751419 25 6 0 1.266452 7.316553 11.080808 26 6 0 1.070452 6.442317 12.152840 27 6 0 0.701228 6.922706 13.394984 28 6 0 0.523250 8.296112 13.582258 29 6 0 0.719719 9.179048 12.516711 30 6 0 1.088514 8.688659 11.278697 31 6 0 0.141662 8.795878 14.864532 32 1 0 4.952236 8.129956 0.460006 33 1 0 4.647787 5.110996 3.294406 34 1 0 1.281011 6.268620 3.235140 35 1 0 -0.185327 9.941260 1.667088 36 1 0 2.660968 8.883476 6.635186 37 1 0 1.585630 4.618594 9.986065 38 1 0 1.211396 5.378265 12.027257 39 1 0 0.551791 6.243776 14.221560 40 1 0 0.581641 10.239934 12.665841 41 1 0 1.242865 9.360577 10.447629 42 1 0 4.763426 8.531821 5.012633 43 1 0 5.075303 6.832096 5.440653 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.047212 0.000000 3 F 5.659342 5.431870 0.000000 4 O 2.787682 4.926843 4.225684 0.000000 5 H 2.760681 4.448072 4.556857 0.964561 0.000000 6 N 6.854542 5.149049 5.403029 4.153471 4.679244 7 N 6.506590 5.189754 3.424511 4.004587 4.627382 8 N 5.341910 5.296633 3.598282 2.868164 3.626224 9 N 2.595714 7.614629 4.745858 4.191340 4.214089 10 N 9.328333 14.554921 11.564738 11.689501 11.572368 11 C 7.256550 5.074440 4.620421 4.568738 5.105755 12 C 5.614809 5.259226 4.833563 3.010015 3.677964 13 C 4.289987 5.763465 2.963247 2.344325 3.189057 14 C 3.325090 4.902439 2.839298 1.409658 1.948159 15 C 4.512548 3.610743 2.359825 2.456462 2.515585 16 C 5.013763 2.341886 3.626484 2.774625 2.483606 17 C 6.301020 1.342844 4.090558 4.157398 3.813998 18 C 7.037132 2.367988 3.630247 5.046519 4.814035 19 C 6.680913 3.600317 2.371265 4.850252 4.806522 20 C 5.529389 4.075037 1.364651 3.751649 3.867892 21 C 2.809333 5.807474 2.868469 2.389997 2.671749 22 C 1.769695 6.640982 4.181845 2.858387 2.949017 23 C 1.690052 8.364480 6.601937 4.428355 4.330532 24 C 2.555302 8.505838 6.069615 4.887230 4.829494 25 C 3.984870 9.724813 7.068442 6.342534 6.261034 26 C 4.674190 10.799377 8.418855 7.288948 7.175975 27 C 6.048752 11.969256 9.429440 8.624457 8.503452 28 C 6.750450 12.172621 9.283162 9.111495 9.006347 29 C 6.299908 11.236370 8.081223 8.380441 8.302900 30 C 4.993987 9.985002 6.883290 7.000251 6.938601 31 C 8.173000 13.478349 10.524960 10.534155 10.421677 32 H 8.281907 5.310186 5.160959 5.578155 6.049692 33 H 5.085795 5.648866 5.461335 2.696952 3.362091 34 H 4.721141 2.551192 4.517277 2.425970 1.986817 35 H 8.016623 2.593563 4.534792 6.083765 5.787700 36 H 3.753036 6.102642 2.208996 3.368145 3.633177 37 H 2.421020 9.124253 7.665421 5.199531 5.056583 38 H 4.384009 10.835727 8.799812 7.132097 7.007859 39 H 6.734830 12.824359 10.452365 9.407460 9.271527 40 H 7.131417 11.590193 8.212778 9.008863 8.943966 41 H 4.942083 9.313955 5.943856 6.566400 6.536917 42 H 4.922909 6.214562 2.327436 3.293059 4.054656 43 H 3.968053 6.627512 3.891376 2.490086 3.436593 6 7 8 9 10 6 N 0.000000 7 N 2.259058 0.000000 8 N 2.184281 1.351394 0.000000 9 N 7.974419 6.879038 6.040328 0.000000 10 N 15.541798 14.286090 13.536722 7.584295 0.000000 11 C 1.357510 1.316787 2.076760 7.940126 15.440284 12 C 1.315764 2.205701 1.345665 6.810284 14.351690 13 C 3.584025 2.421747 1.437812 4.703512 12.133333 14 C 4.255163 3.338894 2.455308 3.765424 11.340037 15 C 4.238832 3.165464 2.849662 4.616952 12.004314 16 C 4.108195 3.689566 3.427786 5.548007 12.853060 17 C 4.707684 4.247418 4.376304 6.592663 13.642731 18 C 5.415635 4.435743 4.862240 6.832538 13.612974 19 C 5.459034 3.961833 4.427997 6.114274 12.849283 20 C 4.904378 3.285438 3.448837 5.019306 12.063574 21 C 5.695825 4.534768 3.753685 2.374247 9.904368 22 C 6.711129 5.799141 4.863012 1.335828 8.877641 23 C 8.500435 7.970002 6.862316 2.299885 7.750569 24 C 8.871259 7.989277 7.030803 1.340654 6.842227 25 C 10.288750 9.284822 8.388583 2.432668 5.374178 26 C 11.309815 10.463006 9.482723 3.708864 4.818763 27 C 12.620551 11.673687 10.743531 4.846349 3.499142 28 C 13.000287 11.836959 11.030984 5.046268 2.586864 29 C 12.128728 10.814376 10.111318 4.202629 3.503086 30 C 10.761158 9.499701 8.763772 2.821338 4.821474 31 C 14.401257 13.182317 12.410045 6.442507 1.158718 32 H 2.145581 2.092183 3.114969 8.855551 16.307116 33 H 2.144345 3.227579 2.127810 6.642723 14.104943 34 H 3.952387 4.091138 3.570744 5.754518 13.085386 35 H 6.226164 5.333016 5.869400 7.741112 14.257543 36 H 6.175031 4.658855 4.145576 2.549081 9.697424 37 H 9.241418 8.880268 7.717138 3.332180 7.687865 38 H 11.177342 10.536518 9.463414 4.063950 5.616822 39 H 13.433202 12.585801 11.605108 5.807130 3.477492 40 H 12.606003 11.144344 10.552066 4.838509 3.483959 41 H 10.139810 8.737306 8.109675 2.454471 5.639452 42 H 4.200672 2.486263 2.045090 4.782475 11.975738 43 H 4.004790 3.236583 2.078591 4.666574 11.941982 11 12 13 14 15 11 C 0.000000 12 C 2.084437 0.000000 13 C 3.453467 2.515639 0.000000 14 C 4.237725 3.203301 1.543477 0.000000 15 C 3.952157 3.586316 2.540896 1.563297 0.000000 16 C 4.043192 3.696034 3.549631 2.561537 1.394291 17 C 4.429583 4.636980 4.679310 3.828358 2.392036 18 C 4.796921 5.408646 5.066557 4.355362 2.792459 19 C 4.665253 5.283159 4.387391 3.831263 2.395130 20 C 4.234388 4.445842 3.129584 2.573405 1.390431 21 C 5.580304 4.613976 2.510586 1.468524 2.417332 22 C 6.775532 5.533683 3.598685 2.560042 3.594718 23 C 8.821791 7.250451 5.670171 4.725814 5.816281 24 C 8.984308 7.651593 5.716979 4.780739 5.730661 25 C 10.335761 9.075547 7.033606 6.144003 6.998172 26 C 11.465524 10.062614 8.149825 7.277711 8.207143 27 C 12.719180 11.380234 9.382354 8.532077 9.396704 28 C 12.955132 11.800454 9.640578 8.811602 9.543918 29 C 11.972255 10.977198 8.722387 7.906699 8.531825 30 C 10.635146 9.606951 7.384522 6.537285 7.205948 31 C 14.322460 13.207099 11.011212 10.203709 10.894789 32 H 1.077018 3.123505 4.436190 5.183914 4.688830 33 H 3.141129 1.076057 2.845640 3.322474 4.000132 34 H 4.243374 3.474790 3.778441 2.786214 2.171969 35 H 5.570905 6.356619 6.137606 5.433727 3.870479 36 H 5.826134 5.203383 2.912030 2.183831 2.662874 37 H 9.667261 7.985404 6.581304 5.669854 6.774180 38 H 11.459794 9.910505 8.188070 7.323574 8.346717 39 H 13.599630 12.175471 10.260506 9.418780 10.327979 40 H 12.341199 11.502242 9.172467 8.397348 8.899922 41 H 9.906440 9.041954 6.746744 5.922042 6.466741 42 H 3.735411 3.332568 1.083584 2.172291 2.846590 43 H 4.123334 2.791412 1.088527 2.146697 3.470712 16 17 18 19 20 16 C 0.000000 17 C 1.383217 0.000000 18 C 2.426819 1.395005 0.000000 19 C 2.766458 2.370251 1.372862 0.000000 20 C 2.396520 2.732306 2.382478 1.360228 0.000000 21 C 3.540175 4.676338 4.974464 4.246738 2.979642 22 C 4.472480 5.646714 6.064585 5.451381 4.267678 23 C 6.403281 7.595959 8.191581 7.743787 6.631637 24 C 6.511702 7.599849 7.964661 7.351893 6.274554 25 C 7.810353 8.809212 9.052499 8.381430 7.380341 26 C 8.930979 9.965739 10.301856 9.698626 8.690052 27 C 10.150484 11.122288 11.366734 10.721598 9.768462 28 C 10.383723 11.254337 11.328005 10.592787 9.719229 29 C 9.443206 10.249891 10.209460 9.405232 8.572134 30 C 8.122270 8.986607 9.015259 8.227528 7.326576 31 C 11.740565 12.562994 12.574744 11.821485 10.999745 32 H 4.681334 4.777195 4.971352 4.923628 4.757697 33 H 4.033243 5.127074 6.056974 5.986681 5.063039 34 H 1.079101 2.123215 3.389754 3.843801 3.391026 35 H 3.388375 2.139210 1.084526 2.167361 3.379733 36 H 3.944283 4.863321 4.851976 3.891946 2.678764 37 H 7.254617 8.451213 9.125316 8.749271 7.655089 38 H 8.975662 10.078619 10.552818 10.035153 8.985252 39 H 11.031258 12.026960 12.331291 11.727431 10.763823 40 H 9.856141 10.565038 10.384200 9.518841 8.775197 41 H 7.454320 8.250891 8.166825 7.307633 6.443742 42 H 4.061336 5.011805 5.103531 4.177754 2.932276 43 H 4.392452 5.618053 6.104442 5.448475 4.159938 21 22 23 24 25 21 C 0.000000 22 C 1.382826 0.000000 23 C 3.793035 2.425034 0.000000 24 C 3.527406 2.222022 1.393115 0.000000 25 C 4.798575 3.597958 2.544308 1.468283 0.000000 26 C 6.015042 4.722031 3.012384 2.501616 1.397126 27 C 7.207962 5.974591 4.393093 3.767489 2.414540 28 C 7.398565 6.315926 5.202678 4.255386 2.787317 29 C 6.453387 5.531617 4.953050 3.747518 2.414461 30 C 5.091457 4.150598 3.779916 2.472142 1.397675 31 C 8.775956 7.728012 6.605693 5.683515 4.215462 32 H 6.484191 7.728417 9.833362 9.944572 11.271559 33 H 4.653199 5.332321 6.744771 7.321320 8.770744 34 H 3.867007 4.577249 6.213297 6.551021 7.915357 35 H 5.998909 7.045082 9.116408 8.856004 9.880024 36 H 1.080504 2.085884 4.455175 3.865676 4.915635 37 H 4.835816 3.483720 1.076972 2.223989 2.929048 38 H 6.196762 4.835501 2.706500 2.735155 2.157721 39 H 8.141763 6.862365 5.047390 4.641311 3.394985 40 H 6.931032 6.170199 5.894854 4.613006 3.395210 41 H 4.456864 3.756221 4.048090 2.657633 2.139977 42 H 2.695353 3.896862 6.108447 5.917588 7.108336 43 H 2.832606 3.576380 5.317499 5.502847 6.823005 26 27 28 29 30 26 C 0.000000 27 C 1.382035 0.000000 28 C 2.404001 1.397495 0.000000 29 C 2.783004 2.421319 1.397700 0.000000 30 C 2.410499 2.783389 2.404165 1.381727 0.000000 31 C 3.708797 2.445703 1.428147 2.448108 3.710288 32 H 12.435383 13.669022 13.850523 12.821034 11.501502 33 H 9.645807 10.994512 11.532418 10.818025 9.445474 34 H 8.921877 10.197373 10.571082 9.743367 8.401931 35 H 11.125224 12.142537 12.049061 10.913955 9.776232 36 H 6.239672 7.306166 7.292231 6.200657 4.906399 37 H 2.878591 4.208541 5.252179 5.286937 4.299238 38 H 1.080668 2.125146 3.377189 3.863581 3.396197 39 H 2.141969 1.080049 2.149792 3.398608 3.863415 40 H 3.863159 3.398522 2.149807 1.080178 2.141855 41 H 3.384333 3.863093 3.387746 2.141899 1.079801 42 H 8.305820 9.452752 9.564158 8.548781 7.265888 43 H 7.825869 9.078112 9.441942 8.634228 7.309177 31 32 33 34 35 31 C 0.000000 32 H 15.201165 0.000000 33 H 12.951885 4.152184 0.000000 34 H 11.955246 4.964255 3.560728 0.000000 35 H 13.251089 5.579643 7.024145 4.254083 0.000000 36 H 8.606782 6.629521 5.416629 4.505782 5.822569 37 H 6.582870 10.696238 7.375471 6.956319 10.033566 38 H 4.568866 12.464629 9.388445 8.837358 11.406352 39 H 2.663615 14.570585 11.724465 11.010623 13.108376 40 H 2.667043 13.135315 11.430807 10.256636 11.029507 41 H 4.586999 10.725040 8.990052 7.847398 8.914866 42 H 10.885327 4.574227 3.829846 4.517608 6.137536 43 H 10.816966 5.148439 2.784121 4.424754 7.181987 36 37 38 39 40 36 H 0.000000 37 H 5.529372 0.000000 38 H 6.592586 2.209890 0.000000 39 H 8.304801 4.652898 2.449317 0.000000 40 H 6.521685 6.307825 4.943704 4.288407 0.000000 41 H 4.095530 4.776707 4.284276 4.943136 2.476075 42 H 2.678931 7.081438 8.471528 10.381588 8.886876 43 H 3.385866 6.143141 7.773465 9.895081 9.165681 41 42 43 41 H 0.000000 42 H 6.528428 0.000000 43 H 6.793424 1.780319 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3366376 0.0584630 0.0557307 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.4822793688 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.4470333900 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-47478.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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3061. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2958 848. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3061. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 3279 1771. Error on total polarization charges = 0.00602 SCF Done: E(RPW6B95D3) = -1756.79213802 A.U. after 5 cycles NFock= 5 Conv=0.37D-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 -0.000000565 -0.000000092 -0.000000183 2 9 -0.000000944 0.000001167 0.000000435 3 9 0.000000471 -0.000000135 0.000000034 4 8 -0.000000824 -0.000000082 -0.000000219 5 1 -0.000000942 0.000000221 -0.000000075 6 7 -0.000001335 -0.000000456 -0.000000518 7 7 -0.000000533 -0.000000523 -0.000000423 8 7 -0.000000694 -0.000000569 -0.000000436 9 7 0.000000349 0.000000081 0.000000041 10 7 0.000002011 0.000000148 0.000000549 11 6 -0.000000919 -0.000000506 -0.000000436 12 6 -0.000001188 -0.000000539 -0.000000585 13 6 -0.000000404 -0.000000591 -0.000000418 14 6 -0.000000353 -0.000000131 -0.000000212 15 6 -0.000000335 0.000000196 0.000000019 16 6 -0.000000718 0.000000522 0.000000103 17 6 -0.000000625 0.000000872 0.000000287 18 6 -0.000000104 0.000000917 0.000000486 19 6 0.000000093 0.000000224 0.000000230 20 6 0.000000065 0.000000310 0.000000091 21 6 0.000000035 -0.000000127 -0.000000156 22 6 -0.000000058 -0.000000150 -0.000000005 23 6 -0.000000248 -0.000000076 -0.000000078 24 6 0.000000228 -0.000000129 0.000000082 25 6 0.000000611 0.000000007 0.000000140 26 6 0.000000502 -0.000000030 0.000000157 27 6 0.000000857 0.000000131 0.000000226 28 6 0.000001320 0.000000099 0.000000420 29 6 0.000001431 0.000000027 0.000000457 30 6 0.000001079 0.000000093 0.000000278 31 6 0.000001790 0.000000012 0.000000187 32 1 -0.000000913 -0.000000454 -0.000000418 33 1 -0.000001395 -0.000000551 -0.000000579 34 1 -0.000001031 0.000000537 0.000000067 35 1 -0.000000104 0.000001077 0.000000587 36 1 0.000000361 -0.000000074 0.000000017 37 1 -0.000000431 -0.000000033 -0.000000096 38 1 0.000000161 -0.000000058 -0.000000002 39 1 0.000000807 0.000000018 0.000000153 40 1 0.000001818 0.000000097 0.000000428 41 1 0.000001165 0.000000065 0.000000248 42 1 -0.000000019 -0.000000675 -0.000000367 43 1 -0.000000472 -0.000000840 -0.000000517 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002011 RMS 0.000000595 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000228 RMS 0.000000032 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= -5.96D-11 DEPred=-1.98D-11 R= 3.01D+00 Trust test= 3.01D+00 RLast= 9.15D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 -1 Eigenvalues --- 0.00118 0.00374 0.00562 0.00670 0.01092 Eigenvalues --- 0.01192 0.01448 0.01524 0.01620 0.01842 Eigenvalues --- 0.01854 0.01887 0.01987 0.02093 0.02122 Eigenvalues --- 0.02124 0.02156 0.02182 0.02189 0.02216 Eigenvalues --- 0.02229 0.02235 0.02254 0.02260 0.02309 Eigenvalues --- 0.02316 0.02379 0.02430 0.02508 0.02523 Eigenvalues --- 0.02589 0.03442 0.04340 0.05220 0.05444 Eigenvalues --- 0.05612 0.06220 0.06337 0.07063 0.07480 Eigenvalues --- 0.08066 0.08121 0.09301 0.12795 0.13340 Eigenvalues --- 0.15384 0.15740 0.15838 0.15917 0.15987 Eigenvalues --- 0.16002 0.16007 0.16011 0.16043 0.16127 Eigenvalues --- 0.16250 0.16658 0.19948 0.21680 0.22053 Eigenvalues --- 0.22840 0.23067 0.23343 0.23425 0.23656 Eigenvalues --- 0.23944 0.24360 0.24790 0.24909 0.24939 Eigenvalues --- 0.25208 0.25849 0.25875 0.26305 0.26692 Eigenvalues --- 0.27597 0.31336 0.33003 0.34352 0.34673 Eigenvalues --- 0.34937 0.35396 0.35500 0.35800 0.35862 Eigenvalues --- 0.35884 0.35951 0.35999 0.36098 0.36286 Eigenvalues --- 0.36454 0.36566 0.37041 0.38380 0.39857 Eigenvalues --- 0.40607 0.41202 0.41747 0.42306 0.43012 Eigenvalues --- 0.43751 0.44637 0.45067 0.46122 0.46270 Eigenvalues --- 0.46810 0.47257 0.47452 0.47828 0.49460 Eigenvalues --- 0.49959 0.51695 0.52344 0.52817 0.53536 Eigenvalues --- 0.53623 0.54434 0.54755 0.56347 0.57064 Eigenvalues --- 0.60987 0.67491 1.28703 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 175 174 173 172 171 170 169 168 167 166 RFO step: Lambda=-5.96530903D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.17850229D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000808 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34424 0.00000 0.00000 0.00000 0.00000 3.34424 R2 3.19374 0.00000 0.00000 0.00000 0.00000 3.19374 R3 2.53761 -0.00000 0.00000 -0.00000 -0.00000 2.53761 R4 2.57882 0.00000 0.00000 -0.00000 -0.00000 2.57882 R5 1.82276 0.00000 0.00000 0.00000 0.00000 1.82276 R6 2.66387 0.00000 0.00000 0.00000 0.00000 2.66387 R7 2.56532 -0.00000 0.00000 -0.00000 -0.00000 2.56532 R8 2.48643 -0.00000 0.00000 -0.00000 -0.00000 2.48643 R9 2.55376 0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48837 -0.00000 0.00000 -0.00000 -0.00000 2.48837 R11 2.54294 0.00000 0.00000 0.00000 0.00000 2.54294 R12 2.71707 -0.00000 0.00000 0.00000 0.00000 2.71707 R13 2.52435 0.00000 0.00000 -0.00000 -0.00000 2.52435 R14 2.53347 0.00000 0.00000 0.00000 0.00000 2.53347 R15 2.18966 0.00000 0.00000 0.00000 0.00000 2.18966 R16 2.03527 -0.00000 0.00000 -0.00000 -0.00000 2.03527 R17 2.03345 0.00000 0.00000 0.00000 0.00000 2.03345 R18 2.91675 -0.00000 0.00000 -0.00000 -0.00000 2.91675 R19 2.04768 0.00000 0.00000 0.00000 0.00000 2.04768 R20 2.05702 0.00000 0.00000 0.00000 0.00000 2.05702 R21 2.95420 -0.00000 0.00000 -0.00000 -0.00000 2.95420 R22 2.77511 0.00000 0.00000 0.00000 0.00000 2.77511 R23 2.63483 -0.00000 0.00000 -0.00000 -0.00000 2.63483 R24 2.62753 -0.00000 0.00000 0.00000 0.00000 2.62753 R25 2.61390 -0.00000 0.00000 -0.00000 -0.00000 2.61390 R26 2.03921 -0.00000 0.00000 -0.00000 -0.00000 2.03921 R27 2.63618 -0.00000 0.00000 -0.00000 -0.00000 2.63618 R28 2.59433 -0.00000 0.00000 -0.00000 -0.00000 2.59433 R29 2.04946 -0.00000 0.00000 -0.00000 -0.00000 2.04946 R30 2.57046 -0.00000 0.00000 -0.00000 -0.00000 2.57046 R31 2.61316 0.00000 0.00000 0.00000 0.00000 2.61316 R32 2.04186 0.00000 0.00000 0.00000 0.00000 2.04186 R33 2.63261 0.00000 0.00000 0.00000 0.00000 2.63261 R34 2.03518 0.00000 0.00000 0.00000 0.00000 2.03518 R35 2.77465 0.00000 0.00000 0.00000 0.00000 2.77465 R36 2.64018 0.00000 0.00000 0.00000 0.00000 2.64018 R37 2.64122 0.00000 0.00000 0.00000 0.00000 2.64122 R38 2.61167 -0.00000 0.00000 -0.00000 -0.00000 2.61167 R39 2.04217 0.00000 0.00000 0.00000 0.00000 2.04217 R40 2.64088 -0.00000 0.00000 -0.00000 -0.00000 2.64088 R41 2.04100 -0.00000 0.00000 -0.00000 -0.00000 2.04100 R42 2.64127 -0.00000 0.00000 -0.00000 -0.00000 2.64127 R43 2.69881 -0.00000 0.00000 -0.00000 -0.00000 2.69881 R44 2.61109 0.00000 0.00000 0.00000 0.00000 2.61109 R45 2.04124 -0.00000 0.00000 -0.00000 -0.00000 2.04124 R46 2.04053 0.00000 0.00000 0.00000 0.00000 2.04053 A1 1.55286 0.00000 0.00000 0.00000 0.00000 1.55286 A2 1.89948 -0.00000 0.00000 -0.00000 -0.00000 1.89948 A3 1.78828 0.00000 0.00000 0.00000 0.00000 1.78828 A4 1.78391 -0.00000 0.00000 -0.00000 -0.00000 1.78391 A5 1.91521 -0.00000 0.00000 -0.00000 -0.00000 1.91521 A6 2.10281 -0.00000 0.00000 -0.00000 -0.00000 2.10281 A7 2.25650 0.00000 0.00000 0.00000 0.00000 2.25650 A8 1.95894 -0.00000 0.00000 0.00000 0.00000 1.95894 A9 2.01197 0.00000 0.00000 0.00000 0.00000 2.01197 A10 2.15007 -0.00000 0.00000 -0.00000 -0.00000 2.15007 A11 2.12112 -0.00000 0.00000 -0.00000 -0.00000 2.12112 A12 1.92524 -0.00000 0.00000 -0.00000 -0.00000 1.92524 A13 2.21875 0.00000 0.00000 0.00000 0.00000 2.21875 A14 2.13919 -0.00000 0.00000 -0.00000 -0.00000 2.13919 A15 1.93450 0.00000 0.00000 0.00000 0.00000 1.93450 A16 1.87756 0.00000 0.00000 -0.00000 -0.00000 1.87756 A17 1.91910 0.00000 0.00000 0.00000 0.00000 1.91910 A18 1.92570 -0.00000 0.00000 -0.00000 -0.00000 1.92570 A19 1.88581 -0.00000 0.00000 -0.00000 -0.00000 1.88581 A20 1.92151 -0.00000 0.00000 -0.00000 -0.00000 1.92151 A21 1.83263 0.00000 0.00000 0.00000 0.00000 1.83263 A22 1.94308 -0.00000 0.00000 -0.00000 -0.00000 1.94308 A23 1.95931 -0.00000 0.00000 -0.00000 -0.00000 1.95931 A24 1.91532 -0.00000 0.00000 -0.00000 -0.00000 1.91532 A25 1.97051 -0.00000 0.00000 0.00000 0.00000 1.97051 A26 1.84494 0.00000 0.00000 0.00000 0.00000 1.84494 A27 2.09276 0.00000 0.00000 0.00000 0.00000 2.09276 A28 2.11351 0.00000 0.00000 -0.00000 -0.00000 2.11351 A29 2.07288 -0.00000 0.00000 0.00000 0.00000 2.07288 A30 2.07531 -0.00000 0.00000 0.00000 0.00000 2.07531 A31 2.13493 0.00000 0.00000 -0.00000 -0.00000 2.13493 A32 2.07045 0.00000 0.00000 0.00000 0.00000 2.07045 A33 2.06678 -0.00000 0.00000 0.00000 0.00000 2.06678 A34 2.08972 -0.00000 0.00000 -0.00000 -0.00000 2.08972 A35 2.12474 0.00000 0.00000 -0.00000 -0.00000 2.12474 A36 2.05626 -0.00000 0.00000 -0.00000 -0.00000 2.05626 A37 2.07205 0.00000 0.00000 0.00000 0.00000 2.07205 A38 2.15264 0.00000 0.00000 0.00000 0.00000 2.15264 A39 2.11738 0.00000 0.00000 0.00000 0.00000 2.11738 A40 2.05698 0.00000 0.00000 0.00000 0.00000 2.05698 A41 2.11133 0.00000 0.00000 0.00000 0.00000 2.11133 A42 2.11337 -0.00000 0.00000 -0.00000 -0.00000 2.11337 A43 2.22921 0.00000 0.00000 -0.00000 -0.00000 2.22921 A44 2.04357 0.00000 0.00000 0.00000 0.00000 2.04357 A45 2.01020 -0.00000 0.00000 -0.00000 -0.00000 2.01020 A46 1.96628 -0.00000 0.00000 0.00000 0.00000 1.96628 A47 2.19193 -0.00000 0.00000 -0.00000 -0.00000 2.19193 A48 2.12377 0.00000 0.00000 0.00000 0.00000 2.12377 A49 1.94758 -0.00000 0.00000 0.00000 0.00000 1.94758 A50 2.10236 0.00000 0.00000 -0.00000 -0.00000 2.10236 A51 2.23321 -0.00000 0.00000 0.00000 0.00000 2.23321 A52 1.99908 0.00000 0.00000 -0.00000 -0.00000 1.99908 A53 2.09328 -0.00000 0.00000 -0.00000 -0.00000 2.09328 A54 2.19076 0.00000 0.00000 0.00000 0.00000 2.19076 A55 2.12246 0.00000 0.00000 0.00000 0.00000 2.12246 A56 2.08037 0.00000 0.00000 -0.00000 -0.00000 2.08037 A57 2.08036 -0.00000 0.00000 -0.00000 -0.00000 2.08036 A58 2.10554 -0.00000 0.00000 -0.00000 -0.00000 2.10554 A59 2.10442 -0.00000 0.00000 0.00000 0.00000 2.10442 A60 2.07321 0.00000 0.00000 -0.00000 -0.00000 2.07321 A61 2.08986 0.00000 0.00000 0.00000 0.00000 2.08986 A62 2.10170 -0.00000 0.00000 -0.00000 -0.00000 2.10170 A63 2.09162 0.00000 0.00000 0.00000 0.00000 2.09162 A64 2.09527 0.00000 0.00000 -0.00000 -0.00000 2.09527 A65 2.09238 -0.00000 0.00000 -0.00000 -0.00000 2.09238 A66 2.09554 -0.00000 0.00000 0.00000 0.00000 2.09554 A67 2.09022 0.00000 0.00000 0.00000 0.00000 2.09022 A68 2.09117 0.00000 0.00000 0.00000 0.00000 2.09117 A69 2.10179 -0.00000 0.00000 -0.00000 -0.00000 2.10179 A70 2.10512 -0.00000 0.00000 0.00000 0.00000 2.10512 A71 2.07568 0.00000 0.00000 -0.00000 -0.00000 2.07568 A72 2.10239 0.00000 0.00000 0.00000 0.00000 2.10239 A73 3.14039 -0.00000 0.00000 0.00000 0.00000 3.14039 A74 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D1 -0.00331 0.00000 0.00000 0.00000 0.00000 -0.00331 D2 3.08612 0.00000 0.00000 0.00000 0.00000 3.08612 D3 -0.00231 -0.00000 0.00000 0.00000 0.00000 -0.00231 D4 3.13036 -0.00000 0.00000 0.00000 0.00000 3.13036 D5 -2.86311 -0.00000 0.00000 -0.00000 -0.00000 -2.86312 D6 -0.79163 -0.00000 0.00000 -0.00000 -0.00000 -0.79163 D7 1.27285 0.00000 0.00000 -0.00000 -0.00000 1.27285 D8 0.00408 -0.00000 0.00000 -0.00000 -0.00000 0.00408 D9 3.13865 0.00000 0.00000 -0.00000 -0.00000 3.13865 D10 -0.01312 -0.00000 0.00000 0.00000 0.00000 -0.01312 D11 3.13016 0.00000 0.00000 0.00000 0.00000 3.13016 D12 -0.01427 -0.00000 0.00000 -0.00000 -0.00000 -0.01427 D13 -3.02741 -0.00000 0.00000 -0.00000 -0.00000 -3.02741 D14 0.00631 0.00000 0.00000 0.00000 0.00000 0.00631 D15 -3.12838 0.00000 0.00000 0.00000 0.00000 -3.12838 D16 0.01816 0.00000 0.00000 -0.00000 -0.00000 0.01816 D17 -3.12503 0.00000 0.00000 0.00000 0.00000 -3.12503 D18 3.01664 0.00000 0.00000 -0.00000 -0.00000 3.01664 D19 -0.12655 -0.00000 0.00000 0.00000 0.00000 -0.12655 D20 1.74106 -0.00000 0.00000 0.00000 0.00000 1.74106 D21 -0.36561 0.00000 0.00000 0.00000 0.00000 -0.36561 D22 -2.45820 -0.00000 0.00000 0.00000 0.00000 -2.45820 D23 -1.24411 -0.00000 0.00000 0.00000 0.00000 -1.24411 D24 2.93240 0.00000 0.00000 0.00000 0.00000 2.93240 D25 0.83981 -0.00000 0.00000 0.00000 0.00000 0.83981 D26 0.00822 -0.00000 0.00000 -0.00000 -0.00000 0.00822 D27 -3.08352 -0.00000 0.00000 -0.00000 -0.00000 -3.08352 D28 -0.01022 -0.00000 0.00000 0.00000 0.00000 -0.01022 D29 -3.14069 0.00000 0.00000 -0.00000 -0.00000 -3.14069 D30 1.21083 0.00000 0.00000 0.00000 0.00000 1.21083 D31 -0.87924 0.00000 0.00000 0.00000 0.00000 -0.87924 D32 -2.93236 -0.00000 0.00000 -0.00000 -0.00000 -2.93236 D33 -2.99446 0.00000 0.00000 -0.00000 -0.00000 -2.99446 D34 1.19865 0.00000 0.00000 0.00000 0.00000 1.19865 D35 -0.85447 -0.00000 0.00000 -0.00000 -0.00000 -0.85447 D36 -0.89297 -0.00000 0.00000 -0.00000 -0.00000 -0.89297 D37 -2.98304 0.00000 0.00000 -0.00000 -0.00000 -2.98304 D38 1.24702 -0.00000 0.00000 -0.00000 -0.00000 1.24702 D39 -0.07081 -0.00000 0.00000 -0.00000 -0.00000 -0.07081 D40 -3.11477 -0.00000 0.00000 -0.00000 -0.00000 -3.11477 D41 1.95042 0.00000 0.00000 -0.00000 -0.00000 1.95042 D42 -1.09354 0.00000 0.00000 -0.00000 -0.00000 -1.09354 D43 -2.20288 -0.00000 0.00000 -0.00000 -0.00000 -2.20288 D44 1.03634 -0.00000 0.00000 -0.00000 -0.00000 1.03634 D45 0.08882 -0.00000 0.00000 0.00000 0.00000 0.08882 D46 -3.02962 -0.00000 0.00000 0.00000 0.00000 -3.02962 D47 -1.97871 -0.00000 0.00000 0.00000 0.00000 -1.97871 D48 1.18603 -0.00000 0.00000 0.00000 0.00000 1.18604 D49 2.21044 -0.00000 0.00000 0.00000 0.00000 2.21044 D50 -0.90800 -0.00000 0.00000 0.00000 0.00000 -0.90800 D51 -3.07612 0.00000 0.00000 0.00000 0.00000 -3.07612 D52 -0.01163 0.00000 0.00000 0.00000 0.00000 -0.01163 D53 -0.02989 0.00000 0.00000 -0.00000 -0.00000 -0.02989 D54 3.03459 0.00000 0.00000 0.00000 0.00000 3.03459 D55 0.05172 0.00000 0.00000 0.00000 0.00000 0.05172 D56 3.13505 -0.00000 0.00000 -0.00000 -0.00000 3.13505 D57 -2.99332 0.00000 0.00000 0.00000 0.00000 -2.99332 D58 0.09000 -0.00000 0.00000 0.00000 0.00000 0.09000 D59 3.13999 0.00000 0.00000 -0.00000 -0.00000 3.13999 D60 -0.06866 -0.00000 0.00000 -0.00000 -0.00000 -0.06866 D61 0.07263 0.00000 0.00000 -0.00000 -0.00000 0.07263 D62 -3.13603 -0.00000 0.00000 -0.00000 -0.00000 -3.13603 D63 -3.10264 0.00000 0.00000 0.00000 0.00000 -3.10264 D64 0.10828 0.00000 0.00000 0.00000 0.00000 0.10828 D65 0.10687 0.00000 0.00000 0.00000 0.00000 0.10687 D66 -2.96539 0.00000 0.00000 0.00000 0.00000 -2.96539 D67 -0.04617 -0.00000 0.00000 -0.00000 -0.00000 -0.04617 D68 3.02264 -0.00000 0.00000 -0.00000 -0.00000 3.02264 D69 3.03001 -0.00000 0.00000 -0.00000 -0.00000 3.03001 D70 -0.05150 0.00000 0.00000 0.00000 0.00000 -0.05150 D71 0.09394 -0.00000 0.00000 -0.00000 -0.00000 0.09394 D72 -3.10423 -0.00000 0.00000 -0.00000 -0.00000 -3.10423 D73 -3.07043 -0.00000 0.00000 -0.00000 -0.00000 -3.07043 D74 0.01459 -0.00000 0.00000 -0.00000 -0.00000 0.01459 D75 0.00762 0.00000 0.00000 -0.00000 -0.00000 0.00762 D76 3.13738 0.00000 0.00000 0.00000 0.00000 3.13738 D77 -3.12421 0.00000 0.00000 -0.00000 -0.00000 -3.12421 D78 0.00554 -0.00000 0.00000 -0.00000 -0.00000 0.00554 D79 -3.06108 -0.00000 0.00000 -0.00001 -0.00001 -3.06109 D80 0.08037 -0.00000 0.00000 -0.00001 -0.00001 0.08035 D81 0.09295 -0.00000 0.00000 -0.00001 -0.00001 0.09293 D82 -3.04880 -0.00000 0.00000 -0.00001 -0.00001 -3.04881 D83 -3.13844 -0.00000 0.00000 -0.00000 -0.00000 -3.13844 D84 0.01037 -0.00000 0.00000 -0.00000 -0.00000 0.01037 D85 0.00330 0.00000 0.00000 -0.00000 -0.00000 0.00330 D86 -3.13107 -0.00000 0.00000 -0.00000 -0.00000 -3.13107 D87 3.13867 0.00000 0.00000 0.00000 0.00000 3.13867 D88 -0.00176 0.00000 0.00000 0.00000 0.00000 -0.00176 D89 -0.00307 0.00000 0.00000 0.00000 0.00000 -0.00307 D90 3.13969 -0.00000 0.00000 0.00000 0.00000 3.13969 D91 -0.00119 -0.00000 0.00000 0.00000 0.00000 -0.00119 D92 -3.14033 -0.00000 0.00000 -0.00000 -0.00000 -3.14033 D93 3.13331 -0.00000 0.00000 0.00000 0.00000 3.13331 D94 -0.00583 0.00000 0.00000 0.00000 0.00000 -0.00583 D95 -0.00119 0.00000 0.00000 0.00000 0.00000 -0.00119 D96 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 D97 3.13796 0.00000 0.00000 0.00000 0.00000 3.13796 D98 -0.00250 0.00000 0.00000 0.00000 0.00000 -0.00250 D99 0.00142 0.00000 0.00000 -0.00000 -0.00000 0.00142 D100 -3.14100 0.00000 0.00000 -0.00000 -0.00000 -3.14100 D101 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D102 -0.00054 0.00000 0.00000 0.00000 0.00000 -0.00054 D103 0.00073 -0.00000 0.00000 -0.00000 -0.00000 0.00073 D104 3.14114 -0.00000 0.00000 -0.00000 -0.00000 3.14114 D105 -3.14003 -0.00000 0.00000 -0.00000 -0.00000 -3.14003 D106 0.00038 0.00000 0.00000 -0.00000 -0.00000 0.00038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000049 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-8.293390D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230428 5.330084 7.763598 2 9 0 -0.203583 7.355421 1.467822 3 9 0 3.054929 10.102381 4.835538 4 8 0 2.795751 5.892481 5.092402 5 1 0 1.848591 5.713659 5.056492 6 7 0 4.825376 6.250016 1.486281 7 7 0 4.794776 8.246450 2.543001 8 7 0 4.713263 7.233247 3.433528 9 7 0 1.924308 7.702738 8.770838 10 7 0 -0.168178 9.200037 15.905340 11 6 0 4.864254 7.603943 1.395706 12 6 0 4.719673 6.055157 2.783236 13 6 0 4.478088 7.503273 4.826038 14 6 0 2.992695 7.285281 5.184378 15 6 0 2.086294 8.055937 4.170266 16 6 0 1.291248 7.347089 3.270553 17 6 0 0.557310 8.048026 2.330705 18 6 0 0.529593 9.442636 2.312423 19 6 0 1.357709 10.111251 3.179560 20 6 0 2.140996 9.441471 4.067297 21 6 0 2.641614 7.810411 6.510102 22 6 0 2.259321 7.094469 7.629693 23 6 0 1.765553 5.490817 9.380488 24 6 0 1.654982 6.829082 9.751420 25 6 0 1.266452 7.316553 11.080808 26 6 0 1.070438 6.442315 12.152837 27 6 0 0.701215 6.922704 13.394981 28 6 0 0.523251 8.296112 13.582258 29 6 0 0.719734 9.179049 12.516715 30 6 0 1.088529 8.688660 11.278700 31 6 0 0.141664 8.795879 14.864532 32 1 0 4.952235 8.129959 0.460006 33 1 0 4.647791 5.110999 3.294407 34 1 0 1.281013 6.268617 3.235140 35 1 0 -0.185331 9.941254 1.667086 36 1 0 2.660964 8.883477 6.635186 37 1 0 1.585636 4.618593 9.986066 38 1 0 1.211370 5.378262 12.027251 39 1 0 0.551767 6.243774 14.221555 40 1 0 0.581667 10.239936 12.665848 41 1 0 1.242890 9.360579 10.447636 42 1 0 4.763424 8.531825 5.012633 43 1 0 5.075304 6.832101 5.440653 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.047212 0.000000 3 F 5.659342 5.431869 0.000000 4 O 2.787682 4.926842 4.225684 0.000000 5 H 2.760680 4.448073 4.556858 0.964561 0.000000 6 N 6.854542 5.149048 5.403029 4.153471 4.679245 7 N 6.506590 5.189753 3.424511 4.004587 4.627383 8 N 5.341910 5.296632 3.598282 2.868165 3.626225 9 N 2.595714 7.614630 4.745858 4.191340 4.214088 10 N 9.328334 14.554923 11.564737 11.689501 11.572368 11 C 7.256550 5.074439 4.620421 4.568738 5.105756 12 C 5.614809 5.259225 4.833563 3.010015 3.677965 13 C 4.289987 5.763464 2.963247 2.344325 3.189057 14 C 3.325090 4.902439 2.839298 1.409658 1.948159 15 C 4.512548 3.610743 2.359825 2.456462 2.515585 16 C 5.013764 2.341886 3.626484 2.774625 2.483607 17 C 6.301020 1.342844 4.090558 4.157398 3.813999 18 C 7.037133 2.367988 3.630247 5.046518 4.814036 19 C 6.680913 3.600317 2.371265 4.850251 4.806522 20 C 5.529389 4.075037 1.364650 3.751649 3.867892 21 C 2.809333 5.807474 2.868469 2.389997 2.671749 22 C 1.769695 6.640983 4.181845 2.858387 2.949017 23 C 1.690052 8.364481 6.601938 4.428354 4.330531 24 C 2.555302 8.505839 6.069615 4.887231 4.829493 25 C 3.984870 9.724815 7.068442 6.342534 6.261034 26 C 4.674191 10.799373 8.418857 7.288948 7.175973 27 C 6.048752 11.969253 9.429441 8.624457 8.503450 28 C 6.750450 12.172623 9.283162 9.111496 9.006347 29 C 6.299909 11.236377 8.081222 8.380441 8.302902 30 C 4.993988 9.985010 6.883290 7.000251 6.938603 31 C 8.173000 13.478352 10.524960 10.534155 10.421676 32 H 8.281907 5.310185 5.160959 5.578155 6.049693 33 H 5.085795 5.648865 5.461335 2.696953 3.362092 34 H 4.721141 2.551192 4.517277 2.425970 1.986818 35 H 8.016623 2.593563 4.534792 6.083765 5.787700 36 H 3.753036 6.102642 2.208996 3.368145 3.633177 37 H 2.421020 9.124254 7.665421 5.199531 5.056582 38 H 4.384009 10.835719 8.799815 7.132098 7.007855 39 H 6.734830 12.824352 10.452367 9.407460 9.271524 40 H 7.131417 11.590204 8.212776 9.008863 8.943969 41 H 4.942083 9.313968 5.943854 6.566400 6.536921 42 H 4.922909 6.214561 2.327436 3.293059 4.054656 43 H 3.968053 6.627511 3.891376 2.490086 3.436593 6 7 8 9 10 6 N 0.000000 7 N 2.259058 0.000000 8 N 2.184281 1.351394 0.000000 9 N 7.974419 6.879038 6.040328 0.000000 10 N 15.541797 14.286089 13.536721 7.584294 0.000000 11 C 1.357510 1.316787 2.076760 7.940127 15.440284 12 C 1.315764 2.205701 1.345666 6.810284 14.351689 13 C 3.584025 2.421747 1.437812 4.703512 12.133331 14 C 4.255163 3.338894 2.455308 3.765424 11.340037 15 C 4.238832 3.165464 2.849662 4.616953 12.004315 16 C 4.108194 3.689565 3.427785 5.548008 12.853061 17 C 4.707683 4.247418 4.376303 6.592664 13.642733 18 C 5.415634 4.435743 4.862240 6.832539 13.612976 19 C 5.459033 3.961832 4.427996 6.114274 12.849284 20 C 4.904378 3.285438 3.448837 5.019307 12.063574 21 C 5.695825 4.534768 3.753685 2.374247 9.904367 22 C 6.711129 5.799141 4.863013 1.335828 8.877640 23 C 8.500435 7.970002 6.862316 2.299885 7.750569 24 C 8.871259 7.989277 7.030803 1.340654 6.842227 25 C 10.288751 9.284822 8.388583 2.432668 5.374177 26 C 11.309817 10.463009 9.482726 3.708865 4.818763 27 C 12.620552 11.673689 10.743533 4.846350 3.499141 28 C 13.000286 11.836959 11.030984 5.046268 2.586864 29 C 12.128726 10.814374 10.111315 4.202629 3.503085 30 C 10.761157 9.499698 8.763769 2.821337 4.821474 31 C 14.401256 13.182316 12.410044 6.442506 1.158718 32 H 2.145581 2.092183 3.114969 8.855551 16.307116 33 H 2.144345 3.227579 2.127810 6.642723 14.104943 34 H 3.952387 4.091137 3.570743 5.754519 13.085387 35 H 6.226164 5.333015 5.869399 7.741113 14.257545 36 H 6.175032 4.658855 4.145576 2.549082 9.697423 37 H 9.241418 8.880267 7.717138 3.332180 7.687866 38 H 11.177345 10.536523 9.463419 4.063951 5.616822 39 H 13.433204 12.585804 11.605112 5.807130 3.477492 40 H 12.606000 11.144340 10.552061 4.838508 3.483958 41 H 10.139807 8.737301 8.109669 2.454469 5.639452 42 H 4.200672 2.486263 2.045090 4.782475 11.975737 43 H 4.004790 3.236583 2.078591 4.666574 11.941980 11 12 13 14 15 11 C 0.000000 12 C 2.084437 0.000000 13 C 3.453467 2.515639 0.000000 14 C 4.237725 3.203301 1.543477 0.000000 15 C 3.952157 3.586315 2.540896 1.563297 0.000000 16 C 4.043191 3.696034 3.549631 2.561537 1.394291 17 C 4.429582 4.636979 4.679309 3.828358 2.392036 18 C 4.796921 5.408646 5.066557 4.355362 2.792459 19 C 4.665253 5.283159 4.387391 3.831263 2.395129 20 C 4.234388 4.445842 3.129584 2.573405 1.390431 21 C 5.580305 4.613976 2.510586 1.468524 2.417333 22 C 6.775532 5.533683 3.598685 2.560042 3.594718 23 C 8.821791 7.250451 5.670171 4.725814 5.816282 24 C 8.984308 7.651594 5.716979 4.780739 5.730662 25 C 10.335762 9.075547 7.033606 6.144004 6.998173 26 C 11.465526 10.062616 8.149828 7.277712 8.207143 27 C 12.719181 11.380236 9.382357 8.532077 9.396703 28 C 12.955132 11.800454 9.640577 8.811602 9.543919 29 C 11.972253 10.977196 8.722383 7.906698 8.531827 30 C 10.635144 9.606949 7.384518 6.537285 7.205950 31 C 14.322459 13.207098 11.011211 10.203709 10.894789 32 H 1.077018 3.123504 4.436190 5.183914 4.688830 33 H 3.141129 1.076057 2.845640 3.322474 4.000132 34 H 4.243374 3.474790 3.778441 2.786214 2.171969 35 H 5.570904 6.356619 6.137606 5.433727 3.870479 36 H 5.826134 5.203383 2.912030 2.183832 2.662874 37 H 9.667261 7.985404 6.581303 5.669854 6.774181 38 H 11.459798 9.910510 8.188076 7.323575 8.346715 39 H 13.599632 12.175474 10.260511 9.418781 10.327977 40 H 12.341195 11.502238 9.172461 8.397347 8.899925 41 H 9.906436 9.041950 6.746737 5.922041 6.466745 42 H 3.735410 3.332568 1.083584 2.172291 2.846590 43 H 4.123334 2.791412 1.088527 2.146697 3.470712 16 17 18 19 20 16 C 0.000000 17 C 1.383217 0.000000 18 C 2.426819 1.395005 0.000000 19 C 2.766458 2.370251 1.372861 0.000000 20 C 2.396520 2.732306 2.382478 1.360228 0.000000 21 C 3.540175 4.676338 4.974464 4.246737 2.979642 22 C 4.472481 5.646714 6.064586 5.451381 4.267679 23 C 6.403282 7.595960 8.191582 7.743788 6.631638 24 C 6.511703 7.599850 7.964662 7.351894 6.274555 25 C 7.810354 8.809213 9.052500 8.381430 7.380341 26 C 8.930977 9.965736 10.301854 9.698624 8.690051 27 C 10.150482 11.122286 11.366731 10.721596 9.768461 28 C 10.383724 11.254339 11.328006 10.592788 9.719229 29 C 9.443210 10.249897 10.209466 9.405236 8.572136 30 C 8.122274 8.986613 9.015266 8.227532 7.326578 31 C 11.740566 12.562996 12.574745 11.821486 10.999745 32 H 4.681334 4.777195 4.971351 4.923627 4.757696 33 H 4.033243 5.127073 6.056973 5.986680 5.063039 34 H 1.079101 2.123215 3.389754 3.843801 3.391025 35 H 3.388375 2.139210 1.084526 2.167361 3.379733 36 H 3.944283 4.863321 4.851977 3.891946 2.678764 37 H 7.254617 8.451214 9.125317 8.749272 7.655089 38 H 8.975657 10.078613 10.552812 10.035149 8.985251 39 H 11.031255 12.026955 12.331286 11.727427 10.763822 40 H 9.856147 10.565048 10.384209 9.518847 8.775199 41 H 7.454328 8.250901 8.166836 7.307641 6.443746 42 H 4.061336 5.011805 5.103531 4.177754 2.932276 43 H 4.392452 5.618053 6.104442 5.448475 4.159938 21 22 23 24 25 21 C 0.000000 22 C 1.382826 0.000000 23 C 3.793036 2.425034 0.000000 24 C 3.527406 2.222022 1.393115 0.000000 25 C 4.798575 3.597958 2.544308 1.468283 0.000000 26 C 6.015043 4.722031 3.012384 2.501617 1.397126 27 C 7.207963 5.974591 4.393093 3.767489 2.414540 28 C 7.398565 6.315926 5.202679 4.255386 2.787317 29 C 6.453386 5.531617 4.953051 3.747518 2.414461 30 C 5.091456 4.150597 3.779917 2.472142 1.397675 31 C 8.775956 7.728012 6.605694 5.683515 4.215462 32 H 6.484191 7.728417 9.833362 9.944573 11.271559 33 H 4.653199 5.332321 6.744771 7.321320 8.770744 34 H 3.867007 4.577250 6.213297 6.551021 7.915358 35 H 5.998910 7.045083 9.116409 8.856005 9.880025 36 H 1.080505 2.085884 4.455175 3.865677 4.915635 37 H 4.835816 3.483720 1.076972 2.223989 2.929048 38 H 6.196764 4.835503 2.706500 2.735156 2.157721 39 H 8.141764 6.862366 5.047390 4.641312 3.394985 40 H 6.931030 6.170198 5.894854 4.613006 3.395210 41 H 4.456863 3.756220 4.048091 2.657633 2.139977 42 H 2.695353 3.896862 6.108447 5.917588 7.108336 43 H 2.832606 3.576380 5.317498 5.502847 6.823004 26 27 28 29 30 26 C 0.000000 27 C 1.382035 0.000000 28 C 2.404001 1.397495 0.000000 29 C 2.783004 2.421319 1.397700 0.000000 30 C 2.410499 2.783389 2.404165 1.381727 0.000000 31 C 3.708796 2.445703 1.428146 2.448107 3.710288 32 H 12.435384 13.669023 13.850523 12.821033 11.501501 33 H 9.645810 10.994514 11.532417 10.818023 9.445472 34 H 8.921875 10.197371 10.571083 9.743371 8.401936 35 H 11.125220 12.142534 12.049063 10.913961 9.776239 36 H 6.239673 7.306167 7.292231 6.200655 4.906398 37 H 2.878591 4.208542 5.252181 5.286939 4.299240 38 H 1.080668 2.125146 3.377189 3.863581 3.396197 39 H 2.141969 1.080049 2.149792 3.398608 3.863415 40 H 3.863159 3.398522 2.149807 1.080178 2.141855 41 H 3.384334 3.863093 3.387746 2.141899 1.079801 42 H 8.305824 9.452755 9.564157 8.548776 7.265883 43 H 7.825874 9.078116 9.441941 8.634223 7.309171 31 32 33 34 35 31 C 0.000000 32 H 15.201165 0.000000 33 H 12.951885 4.152184 0.000000 34 H 11.955247 4.964255 3.560728 0.000000 35 H 13.251091 5.579643 7.024144 4.254083 0.000000 36 H 8.606782 6.629521 5.416629 4.505782 5.822569 37 H 6.582872 10.696237 7.375470 6.956320 10.033567 38 H 4.568866 12.464632 9.388450 8.837353 11.406344 39 H 2.663615 14.570588 11.724468 11.010619 13.108370 40 H 2.667043 13.135312 11.430803 10.256642 11.029518 41 H 4.586999 10.725037 8.990048 7.847406 8.914879 42 H 10.885325 4.574227 3.829846 4.517607 6.137536 43 H 10.816964 5.148439 2.784121 4.424754 7.181986 36 37 38 39 40 36 H 0.000000 37 H 5.529373 0.000000 38 H 6.592589 2.209889 0.000000 39 H 8.304802 4.652898 2.449317 0.000000 40 H 6.521682 6.307827 4.943704 4.288407 0.000000 41 H 4.095526 4.776709 4.284276 4.943136 2.476075 42 H 2.678931 7.081438 8.471536 10.381593 8.886868 43 H 3.385866 6.143141 7.773474 9.895087 9.165672 41 42 43 41 H 0.000000 42 H 6.528419 0.000000 43 H 6.793414 1.780319 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3366376 0.0584630 0.0557307 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.4822726267 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.4470266474 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-47478.chk" B after Tr= 0.000011 -0.000007 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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1792. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2958 848. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 244. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2958 848. Error on total polarization charges = 0.00602 SCF Done: E(RPW6B95D3) = -1756.79213802 A.U. after 5 cycles NFock= 5 Conv=0.21D-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 -0.000000562 -0.000000080 -0.000000193 2 9 -0.000001008 0.000001104 0.000000363 3 9 0.000000449 -0.000000140 0.000000028 4 8 -0.000000856 -0.000000060 -0.000000232 5 1 -0.000000896 0.000000226 -0.000000085 6 7 -0.000001315 -0.000000492 -0.000000546 7 7 -0.000000521 -0.000000546 -0.000000385 8 7 -0.000000690 -0.000000566 -0.000000460 9 7 0.000000348 -0.000000052 0.000000052 10 7 0.000002021 0.000000132 0.000000513 11 6 -0.000000939 -0.000000475 -0.000000450 12 6 -0.000001201 -0.000000529 -0.000000518 13 6 -0.000000367 -0.000000590 -0.000000389 14 6 -0.000000388 -0.000000168 -0.000000146 15 6 -0.000000322 0.000000275 0.000000022 16 6 -0.000000677 0.000000507 0.000000153 17 6 -0.000000617 0.000000846 0.000000309 18 6 -0.000000171 0.000000879 0.000000408 19 6 0.000000194 0.000000424 0.000000334 20 6 0.000000079 0.000000201 0.000000096 21 6 0.000000006 -0.000000116 -0.000000040 22 6 -0.000000026 -0.000000068 -0.000000072 23 6 -0.000000261 -0.000000037 -0.000000050 24 6 0.000000238 -0.000000011 0.000000020 25 6 0.000000620 0.000000007 0.000000129 26 6 0.000000519 -0.000000018 0.000000123 27 6 0.000000887 0.000000039 0.000000203 28 6 0.000001339 0.000000078 0.000000345 29 6 0.000001440 0.000000060 0.000000349 30 6 0.000001076 0.000000065 0.000000253 31 6 0.000001730 0.000000094 0.000000395 32 1 -0.000000912 -0.000000447 -0.000000435 33 1 -0.000001397 -0.000000541 -0.000000590 34 1 -0.000001036 0.000000525 0.000000059 35 1 -0.000000137 0.000001097 0.000000550 36 1 0.000000367 -0.000000162 0.000000003 37 1 -0.000000433 -0.000000042 -0.000000089 38 1 0.000000167 -0.000000050 0.000000004 39 1 0.000000809 0.000000010 0.000000178 40 1 0.000001807 0.000000109 0.000000438 41 1 0.000001151 0.000000042 0.000000278 42 1 -0.000000023 -0.000000716 -0.000000376 43 1 -0.000000492 -0.000000818 -0.000000549 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002021 RMS 0.000000593 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 0.000000012 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 Trust test= 0.00D+00 RLast= 2.78D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 Eigenvalues --- 0.00118 0.00374 0.00562 0.00670 0.01092 Eigenvalues --- 0.01192 0.01448 0.01524 0.01620 0.01842 Eigenvalues --- 0.01854 0.01887 0.01987 0.02093 0.02122 Eigenvalues --- 0.02124 0.02156 0.02182 0.02189 0.02216 Eigenvalues --- 0.02229 0.02235 0.02254 0.02260 0.02309 Eigenvalues --- 0.02316 0.02379 0.02430 0.02508 0.02523 Eigenvalues --- 0.02589 0.03442 0.04340 0.05220 0.05444 Eigenvalues --- 0.05612 0.06220 0.06337 0.07063 0.07480 Eigenvalues --- 0.08066 0.08121 0.09301 0.12795 0.13340 Eigenvalues --- 0.15384 0.15740 0.15838 0.15917 0.15987 Eigenvalues --- 0.16002 0.16007 0.16011 0.16043 0.16127 Eigenvalues --- 0.16250 0.16658 0.19948 0.21680 0.22053 Eigenvalues --- 0.22840 0.23067 0.23343 0.23425 0.23656 Eigenvalues --- 0.23944 0.24360 0.24790 0.24909 0.24939 Eigenvalues --- 0.25208 0.25849 0.25875 0.26305 0.26692 Eigenvalues --- 0.27597 0.31336 0.33003 0.34352 0.34673 Eigenvalues --- 0.34937 0.35396 0.35500 0.35800 0.35862 Eigenvalues --- 0.35884 0.35951 0.35999 0.36098 0.36286 Eigenvalues --- 0.36454 0.36566 0.37041 0.38380 0.39857 Eigenvalues --- 0.40607 0.41202 0.41747 0.42306 0.43012 Eigenvalues --- 0.43751 0.44637 0.45067 0.46122 0.46270 Eigenvalues --- 0.46810 0.47257 0.47452 0.47828 0.49460 Eigenvalues --- 0.49959 0.51695 0.52344 0.52817 0.53536 Eigenvalues --- 0.53623 0.54434 0.54755 0.56347 0.57064 Eigenvalues --- 0.60987 0.67491 1.28703 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 176 175 174 173 172 171 170 169 168 167 RFO step: Lambda=-2.81408842D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.17850229D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001779 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34424 0.00000 0.00000 0.00000 0.00000 3.34424 R2 3.19374 0.00000 0.00000 0.00000 0.00000 3.19374 R3 2.53761 0.00000 0.00000 0.00000 0.00000 2.53761 R4 2.57882 0.00000 0.00000 -0.00000 -0.00000 2.57882 R5 1.82276 -0.00000 0.00000 -0.00000 -0.00000 1.82276 R6 2.66387 -0.00000 0.00000 -0.00000 -0.00000 2.66387 R7 2.56532 0.00000 0.00000 0.00000 0.00000 2.56532 R8 2.48643 0.00000 0.00000 -0.00000 -0.00000 2.48643 R9 2.55376 -0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48837 0.00000 0.00000 0.00000 0.00000 2.48837 R11 2.54294 -0.00000 0.00000 0.00000 0.00000 2.54294 R12 2.71707 -0.00000 0.00000 -0.00000 -0.00000 2.71707 R13 2.52435 0.00000 0.00000 0.00000 0.00000 2.52435 R14 2.53347 -0.00000 0.00000 -0.00000 -0.00000 2.53347 R15 2.18966 0.00000 0.00000 0.00000 0.00000 2.18966 R16 2.03527 0.00000 0.00000 0.00000 0.00000 2.03527 R17 2.03345 -0.00000 0.00000 -0.00000 -0.00000 2.03345 R18 2.91675 -0.00000 0.00000 0.00000 0.00000 2.91675 R19 2.04768 -0.00000 0.00000 -0.00000 -0.00000 2.04768 R20 2.05702 -0.00000 0.00000 -0.00000 -0.00000 2.05702 R21 2.95420 0.00000 0.00000 0.00000 0.00000 2.95420 R22 2.77511 0.00000 0.00000 0.00000 0.00000 2.77511 R23 2.63483 -0.00000 0.00000 -0.00000 -0.00000 2.63483 R24 2.62753 -0.00000 0.00000 -0.00000 -0.00000 2.62753 R25 2.61390 0.00000 0.00000 0.00000 0.00000 2.61390 R26 2.03921 0.00000 0.00000 0.00000 0.00000 2.03921 R27 2.63618 0.00000 0.00000 -0.00000 -0.00000 2.63618 R28 2.59433 -0.00000 0.00000 -0.00000 -0.00000 2.59433 R29 2.04946 0.00000 0.00000 -0.00000 -0.00000 2.04946 R30 2.57046 -0.00000 0.00000 -0.00000 -0.00000 2.57046 R31 2.61316 -0.00000 0.00000 -0.00000 -0.00000 2.61316 R32 2.04186 -0.00000 0.00000 -0.00000 -0.00000 2.04186 R33 2.63261 0.00000 0.00000 -0.00000 -0.00000 2.63261 R34 2.03518 0.00000 0.00000 0.00000 0.00000 2.03518 R35 2.77465 0.00000 0.00000 -0.00000 -0.00000 2.77465 R36 2.64018 0.00000 0.00000 0.00000 0.00000 2.64018 R37 2.64122 -0.00000 0.00000 -0.00000 -0.00000 2.64122 R38 2.61167 0.00000 0.00000 0.00000 0.00000 2.61167 R39 2.04217 0.00000 0.00000 0.00000 0.00000 2.04217 R40 2.64088 0.00000 0.00000 0.00000 0.00000 2.64088 R41 2.04100 0.00000 0.00000 -0.00000 -0.00000 2.04100 R42 2.64127 -0.00000 0.00000 0.00000 0.00000 2.64127 R43 2.69881 -0.00000 0.00000 -0.00000 -0.00000 2.69881 R44 2.61109 -0.00000 0.00000 -0.00000 -0.00000 2.61109 R45 2.04124 -0.00000 0.00000 -0.00000 -0.00000 2.04124 R46 2.04053 -0.00000 0.00000 0.00000 0.00000 2.04053 A1 1.55286 -0.00000 0.00000 0.00000 0.00000 1.55286 A2 1.89948 0.00000 0.00000 0.00000 0.00000 1.89948 A3 1.78828 -0.00000 0.00000 -0.00000 -0.00000 1.78828 A4 1.78391 -0.00000 0.00000 -0.00000 -0.00000 1.78391 A5 1.91521 0.00000 0.00000 0.00000 0.00000 1.91521 A6 2.10281 0.00000 0.00000 -0.00000 -0.00000 2.10281 A7 2.25650 -0.00000 0.00000 -0.00000 -0.00000 2.25650 A8 1.95894 0.00000 0.00000 -0.00000 -0.00000 1.95894 A9 2.01197 0.00000 0.00000 0.00000 0.00000 2.01197 A10 2.15007 -0.00000 0.00000 0.00000 0.00000 2.15007 A11 2.12112 -0.00000 0.00000 -0.00000 -0.00000 2.12112 A12 1.92524 0.00000 0.00000 -0.00000 -0.00000 1.92524 A13 2.21875 -0.00000 0.00000 -0.00000 -0.00000 2.21875 A14 2.13919 0.00000 0.00000 0.00000 0.00000 2.13919 A15 1.93450 -0.00000 0.00000 -0.00000 -0.00000 1.93450 A16 1.87756 0.00000 0.00000 0.00000 0.00000 1.87756 A17 1.91910 -0.00000 0.00000 -0.00000 -0.00000 1.91910 A18 1.92570 0.00000 0.00000 -0.00000 -0.00000 1.92570 A19 1.88581 0.00000 0.00000 -0.00000 -0.00000 1.88581 A20 1.92151 -0.00000 0.00000 0.00000 0.00000 1.92151 A21 1.83263 -0.00000 0.00000 -0.00000 -0.00000 1.83263 A22 1.94308 -0.00000 0.00000 -0.00000 -0.00000 1.94308 A23 1.95931 0.00000 0.00000 0.00000 0.00000 1.95931 A24 1.91532 0.00000 0.00000 -0.00000 -0.00000 1.91532 A25 1.97051 -0.00000 0.00000 -0.00000 -0.00000 1.97051 A26 1.84494 -0.00000 0.00000 0.00000 0.00000 1.84494 A27 2.09276 0.00000 0.00000 -0.00000 -0.00000 2.09276 A28 2.11351 -0.00000 0.00000 0.00000 0.00000 2.11351 A29 2.07288 0.00000 0.00000 0.00000 0.00000 2.07288 A30 2.07531 -0.00000 0.00000 -0.00000 -0.00000 2.07531 A31 2.13493 0.00000 0.00000 0.00000 0.00000 2.13493 A32 2.07045 0.00000 0.00000 -0.00000 -0.00000 2.07045 A33 2.06678 0.00000 0.00000 -0.00000 -0.00000 2.06678 A34 2.08972 0.00000 0.00000 0.00000 0.00000 2.08972 A35 2.12474 -0.00000 0.00000 0.00000 0.00000 2.12474 A36 2.05626 -0.00000 0.00000 -0.00000 -0.00000 2.05626 A37 2.07205 0.00000 0.00000 0.00000 0.00000 2.07205 A38 2.15264 0.00000 0.00000 0.00000 0.00000 2.15264 A39 2.11738 0.00000 0.00000 0.00000 0.00000 2.11738 A40 2.05698 -0.00000 0.00000 0.00000 0.00000 2.05698 A41 2.11133 0.00000 0.00000 0.00000 0.00000 2.11133 A42 2.11337 -0.00000 0.00000 -0.00000 -0.00000 2.11337 A43 2.22921 0.00000 0.00000 0.00000 0.00000 2.22921 A44 2.04357 -0.00000 0.00000 -0.00000 -0.00000 2.04357 A45 2.01020 -0.00000 0.00000 -0.00000 -0.00000 2.01020 A46 1.96628 0.00000 0.00000 0.00000 0.00000 1.96628 A47 2.19193 0.00000 0.00000 0.00000 0.00000 2.19193 A48 2.12377 -0.00000 0.00000 -0.00000 -0.00000 2.12377 A49 1.94758 -0.00000 0.00000 -0.00000 -0.00000 1.94758 A50 2.10236 0.00000 0.00000 0.00000 0.00000 2.10236 A51 2.23321 0.00000 0.00000 -0.00000 -0.00000 2.23321 A52 1.99908 0.00000 0.00000 0.00000 0.00000 1.99908 A53 2.09328 0.00000 0.00000 0.00000 0.00000 2.09328 A54 2.19076 -0.00000 0.00000 -0.00000 -0.00000 2.19076 A55 2.12246 -0.00000 0.00000 -0.00000 -0.00000 2.12246 A56 2.08037 0.00000 0.00000 0.00000 0.00000 2.08037 A57 2.08036 0.00000 0.00000 0.00000 0.00000 2.08036 A58 2.10554 -0.00000 0.00000 -0.00000 -0.00000 2.10554 A59 2.10442 -0.00000 0.00000 -0.00000 -0.00000 2.10442 A60 2.07321 0.00000 0.00000 0.00000 0.00000 2.07321 A61 2.08986 0.00000 0.00000 -0.00000 -0.00000 2.08986 A62 2.10170 -0.00000 0.00000 0.00000 0.00000 2.10170 A63 2.09162 0.00000 0.00000 0.00000 0.00000 2.09162 A64 2.09527 -0.00000 0.00000 0.00000 0.00000 2.09527 A65 2.09238 0.00000 0.00000 0.00000 0.00000 2.09238 A66 2.09554 0.00000 0.00000 -0.00000 -0.00000 2.09554 A67 2.09022 0.00000 0.00000 0.00000 0.00000 2.09022 A68 2.09117 0.00000 0.00000 0.00000 0.00000 2.09117 A69 2.10179 -0.00000 0.00000 -0.00000 -0.00000 2.10179 A70 2.10512 -0.00000 0.00000 -0.00000 -0.00000 2.10512 A71 2.07568 -0.00000 0.00000 0.00000 0.00000 2.07568 A72 2.10239 0.00000 0.00000 0.00000 0.00000 2.10239 A73 3.14039 -0.00000 0.00000 -0.00000 -0.00000 3.14039 A74 3.14133 -0.00000 0.00000 -0.00000 -0.00000 3.14133 D1 -0.00331 -0.00000 0.00000 -0.00000 -0.00000 -0.00331 D2 3.08612 -0.00000 0.00000 -0.00000 -0.00000 3.08612 D3 -0.00231 0.00000 0.00000 -0.00000 -0.00000 -0.00231 D4 3.13036 0.00000 0.00000 -0.00000 -0.00000 3.13036 D5 -2.86312 0.00000 0.00000 0.00000 0.00000 -2.86311 D6 -0.79163 0.00000 0.00000 0.00000 0.00000 -0.79163 D7 1.27285 0.00000 0.00000 0.00000 0.00000 1.27285 D8 0.00408 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0.00000 0.00822 D27 -3.08352 0.00000 0.00000 0.00000 0.00000 -3.08352 D28 -0.01022 -0.00000 0.00000 -0.00000 -0.00000 -0.01022 D29 -3.14069 -0.00000 0.00000 0.00000 0.00000 -3.14069 D30 1.21083 -0.00000 0.00000 -0.00000 -0.00000 1.21083 D31 -0.87924 -0.00000 0.00000 -0.00000 -0.00000 -0.87924 D32 -2.93236 0.00000 0.00000 -0.00000 -0.00000 -2.93236 D33 -2.99446 -0.00000 0.00000 -0.00000 -0.00000 -2.99446 D34 1.19865 -0.00000 0.00000 -0.00000 -0.00000 1.19865 D35 -0.85447 0.00000 0.00000 -0.00000 -0.00000 -0.85447 D36 -0.89297 -0.00000 0.00000 -0.00000 -0.00000 -0.89297 D37 -2.98304 0.00000 0.00000 -0.00000 -0.00000 -2.98304 D38 1.24702 0.00000 0.00000 -0.00000 -0.00000 1.24702 D39 -0.07081 0.00000 0.00000 -0.00000 -0.00000 -0.07081 D40 -3.11477 0.00000 0.00000 -0.00000 -0.00000 -3.11477 D41 1.95042 -0.00000 0.00000 -0.00000 -0.00000 1.95042 D42 -1.09354 -0.00000 0.00000 -0.00000 -0.00000 -1.09354 D43 -2.20288 -0.00000 0.00000 -0.00000 -0.00000 -2.20289 D44 1.03634 -0.00000 0.00000 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-3.10264 -0.00000 0.00000 -0.00000 -0.00000 -3.10264 D64 0.10828 -0.00000 0.00000 -0.00000 -0.00000 0.10828 D65 0.10687 -0.00000 0.00000 -0.00000 -0.00000 0.10687 D66 -2.96539 -0.00000 0.00000 -0.00000 -0.00000 -2.96539 D67 -0.04617 0.00000 0.00000 0.00000 0.00000 -0.04617 D68 3.02264 -0.00000 0.00000 0.00000 0.00000 3.02264 D69 3.03001 0.00000 0.00000 0.00000 0.00000 3.03001 D70 -0.05150 0.00000 0.00000 0.00000 0.00000 -0.05150 D71 0.09394 0.00000 0.00000 0.00000 0.00000 0.09394 D72 -3.10423 0.00000 0.00000 -0.00000 -0.00000 -3.10423 D73 -3.07043 0.00000 0.00000 0.00000 0.00000 -3.07043 D74 0.01459 0.00000 0.00000 -0.00000 -0.00000 0.01459 D75 0.00762 -0.00000 0.00000 0.00000 0.00000 0.00762 D76 3.13738 -0.00000 0.00000 -0.00000 -0.00000 3.13737 D77 -3.12421 0.00000 0.00000 0.00000 0.00000 -3.12421 D78 0.00554 0.00000 0.00000 0.00000 0.00000 0.00554 D79 -3.06109 0.00000 0.00000 0.00003 0.00003 -3.06106 D80 0.08035 0.00000 0.00000 0.00003 0.00003 0.08038 D81 0.09293 0.00000 0.00000 0.00003 0.00003 0.09296 D82 -3.04881 0.00000 0.00000 0.00003 0.00003 -3.04878 D83 -3.13844 -0.00000 0.00000 0.00000 0.00000 -3.13844 D84 0.01037 0.00000 0.00000 0.00000 0.00000 0.01037 D85 0.00330 -0.00000 0.00000 0.00000 0.00000 0.00330 D86 -3.13107 0.00000 0.00000 0.00000 0.00000 -3.13107 D87 3.13867 -0.00000 0.00000 -0.00000 -0.00000 3.13867 D88 -0.00176 0.00000 0.00000 -0.00000 -0.00000 -0.00176 D89 -0.00307 -0.00000 0.00000 -0.00000 -0.00000 -0.00307 D90 3.13969 0.00000 0.00000 -0.00000 -0.00000 3.13969 D91 -0.00119 0.00000 0.00000 -0.00000 -0.00000 -0.00119 D92 -3.14033 0.00000 0.00000 0.00000 0.00000 -3.14033 D93 3.13331 0.00000 0.00000 -0.00000 -0.00000 3.13331 D94 -0.00583 -0.00000 0.00000 -0.00000 -0.00000 -0.00583 D95 -0.00119 -0.00000 0.00000 -0.00000 -0.00000 -0.00119 D96 3.14154 -0.00000 0.00000 -0.00000 -0.00000 3.14154 D97 3.13796 -0.00000 0.00000 -0.00000 -0.00000 3.13796 D98 -0.00250 -0.00000 0.00000 -0.00000 -0.00000 -0.00250 D99 0.00142 -0.00000 0.00000 0.00000 0.00000 0.00142 D100 -3.14100 -0.00000 0.00000 0.00000 0.00000 -3.14100 D101 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D102 -0.00054 -0.00000 0.00000 -0.00000 -0.00000 -0.00054 D103 0.00073 0.00000 0.00000 0.00000 0.00000 0.00073 D104 3.14114 -0.00000 0.00000 0.00000 0.00000 3.14114 D105 -3.14003 0.00000 0.00000 0.00000 0.00000 -3.14003 D106 0.00038 -0.00000 0.00000 0.00000 0.00000 0.00038 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=-2.400253D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230419 5.330083 7.763597 2 9 0 -0.203581 7.355435 1.467817 3 9 0 3.054938 10.102380 4.835541 4 8 0 2.795743 5.892481 5.092400 5 1 0 1.848582 5.713662 5.056488 6 7 0 4.825373 6.250009 1.486282 7 7 0 4.794779 8.246443 2.543003 8 7 0 4.713262 7.233239 3.433530 9 7 0 1.924307 7.702738 8.770838 10 7 0 -0.168176 9.200035 15.905341 11 6 0 4.864255 7.603936 1.395708 12 6 0 4.719668 6.055151 2.783236 13 6 0 4.478087 7.503266 4.826039 14 6 0 2.992693 7.285280 5.184378 15 6 0 2.086296 8.055941 4.170265 16 6 0 1.291248 7.347096 3.270550 17 6 0 0.557314 8.048037 2.330703 18 6 0 0.529603 9.442647 2.312422 19 6 0 1.357720 10.111257 3.179561 20 6 0 2.141003 9.441474 4.067298 21 6 0 2.641614 7.810410 6.510102 22 6 0 2.259317 7.094468 7.629693 23 6 0 1.765546 5.490817 9.380487 24 6 0 1.654979 6.829082 9.751420 25 6 0 1.266452 7.316553 11.080808 26 6 0 1.070469 6.442318 12.152845 27 6 0 0.701246 6.922707 13.394989 28 6 0 0.523251 8.296111 13.582259 29 6 0 0.719703 9.179046 12.516708 30 6 0 1.088498 8.688657 11.278693 31 6 0 0.141664 8.795877 14.864533 32 1 0 4.952239 8.129952 0.460008 33 1 0 4.647781 5.110992 3.294407 34 1 0 1.281010 6.268625 3.235136 35 1 0 -0.185318 9.941268 1.667083 36 1 0 2.660967 8.883476 6.635187 37 1 0 1.585623 4.618594 9.986065 38 1 0 1.211427 5.378267 12.027265 39 1 0 0.551823 6.243778 14.221569 40 1 0 0.581612 10.239931 12.665835 41 1 0 1.242835 9.360574 10.447623 42 1 0 4.763427 8.531817 5.012635 43 1 0 5.075300 6.832091 5.440655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.047215 0.000000 3 F 5.659342 5.431870 0.000000 4 O 2.787683 4.926842 4.225684 0.000000 5 H 2.760683 4.448072 4.556858 0.964561 0.000000 6 N 6.854541 5.149047 5.403030 4.153470 4.679244 7 N 6.506589 5.189752 3.424512 4.004586 4.627382 8 N 5.341909 5.296631 3.598284 2.868164 3.626224 9 N 2.595714 7.614633 4.745858 4.191340 4.214090 10 N 9.328333 14.554927 11.564738 11.689501 11.572369 11 C 7.256550 5.074437 4.620423 4.568737 5.105755 12 C 5.614808 5.259224 4.833564 3.010014 3.677964 13 C 4.289986 5.763464 2.963247 2.344325 3.189057 14 C 3.325090 4.902439 2.839298 1.409658 1.948159 15 C 4.512550 3.610743 2.359825 2.456462 2.515585 16 C 5.013766 2.341886 3.626484 2.774625 2.483606 17 C 6.301023 1.342844 4.090558 4.157397 3.813998 18 C 7.037135 2.367988 3.630247 5.046518 4.814035 19 C 6.680914 3.600317 2.371265 4.850251 4.806521 20 C 5.529390 4.075037 1.364650 3.751648 3.867891 21 C 2.809333 5.807475 2.868469 2.389997 2.671749 22 C 1.769695 6.640984 4.181845 2.858387 2.949018 23 C 1.690052 8.364485 6.601937 4.428355 4.330534 24 C 2.555302 8.505843 6.069615 4.887231 4.829495 25 C 3.984870 9.724819 7.068442 6.342535 6.261036 26 C 4.674190 10.799389 8.418854 7.288949 7.175980 27 C 6.048752 11.969268 9.429440 8.624457 8.503456 28 C 6.750450 12.172627 9.283163 9.111496 9.006348 29 C 6.299908 11.236369 8.081224 8.380441 8.302899 30 C 4.993987 9.985000 6.883292 7.000251 6.938599 31 C 8.173000 13.478355 10.524960 10.534155 10.421678 32 H 8.281907 5.310182 5.160961 5.578155 6.049692 33 H 5.085793 5.648864 5.461336 2.696952 3.362091 34 H 4.721143 2.551192 4.517277 2.425969 1.986818 35 H 8.016626 2.593563 4.534792 6.083765 5.787700 36 H 3.753036 6.102643 2.208996 3.368145 3.633177 37 H 2.421021 9.124258 7.665421 5.199532 5.056585 38 H 4.384009 10.835745 8.799810 7.132098 7.007866 39 H 6.734830 12.824375 10.452364 9.407460 9.271533 40 H 7.131417 11.590187 8.212780 9.008863 8.943963 41 H 4.942082 9.313947 5.943858 6.566399 6.536913 42 H 4.922908 6.214561 2.327437 3.293059 4.054656 43 H 3.968051 6.627511 3.891377 2.490086 3.436593 6 7 8 9 10 6 N 0.000000 7 N 2.259058 0.000000 8 N 2.184281 1.351394 0.000000 9 N 7.974419 6.879038 6.040328 0.000000 10 N 15.541797 14.286090 13.536721 7.584295 0.000000 11 C 1.357510 1.316787 2.076760 7.940126 15.440284 12 C 1.315764 2.205701 1.345666 6.810283 14.351688 13 C 3.584025 2.421747 1.437812 4.703511 12.133331 14 C 4.255163 3.338894 2.455308 3.765424 11.340037 15 C 4.238832 3.165464 2.849662 4.616954 12.004316 16 C 4.108193 3.689564 3.427785 5.548010 12.853064 17 C 4.707682 4.247416 4.376303 6.592666 13.642736 18 C 5.415633 4.435742 4.862240 6.832542 13.612980 19 C 5.459033 3.961832 4.427996 6.114276 12.849287 20 C 4.904379 3.285438 3.448838 5.019307 12.063576 21 C 5.695825 4.534769 3.753685 2.374247 9.904368 22 C 6.711128 5.799140 4.863012 1.335828 8.877641 23 C 8.500435 7.970002 6.862315 2.299885 7.750568 24 C 8.871258 7.989276 7.030802 1.340654 6.842227 25 C 10.288750 9.284822 8.388582 2.432668 5.374177 26 C 11.309813 10.463003 9.482719 3.708864 4.818763 27 C 12.620549 11.673684 10.743527 4.846349 3.499141 28 C 13.000286 11.836959 11.030983 5.046268 2.586864 29 C 12.128729 10.814379 10.111321 4.202630 3.503085 30 C 10.761160 9.499704 8.763775 2.821339 4.821474 31 C 14.401256 13.182317 12.410044 6.442506 1.158718 32 H 2.145581 2.092183 3.114969 8.855551 16.307117 33 H 2.144345 3.227579 2.127810 6.642722 14.104942 34 H 3.952385 4.091136 3.570742 5.754521 13.085389 35 H 6.226163 5.333014 5.869399 7.741116 14.257549 36 H 6.175032 4.658856 4.145576 2.549081 9.697424 37 H 9.241418 8.880267 7.717138 3.332180 7.687864 38 H 11.177337 10.536512 9.463406 4.063949 5.616822 39 H 13.433198 12.585796 11.605103 5.807129 3.477492 40 H 12.606006 11.144349 10.552070 4.838510 3.483958 41 H 10.139813 8.737312 8.109681 2.454472 5.639452 42 H 4.200672 2.486263 2.045090 4.782475 11.975737 43 H 4.004790 3.236583 2.078591 4.666572 11.941979 11 12 13 14 15 11 C 0.000000 12 C 2.084437 0.000000 13 C 3.453467 2.515639 0.000000 14 C 4.237724 3.203301 1.543477 0.000000 15 C 3.952156 3.586315 2.540896 1.563297 0.000000 16 C 4.043190 3.696033 3.549630 2.561537 1.394291 17 C 4.429580 4.636978 4.679309 3.828358 2.392036 18 C 4.796920 5.408645 5.066557 4.355362 2.792459 19 C 4.665252 5.283159 4.387390 3.831263 2.395129 20 C 4.234388 4.445842 3.129584 2.573405 1.390431 21 C 5.580304 4.613976 2.510586 1.468524 2.417333 22 C 6.775532 5.533682 3.598684 2.560042 3.594719 23 C 8.821790 7.250450 5.670170 4.725814 5.816283 24 C 8.984307 7.651592 5.716978 4.780739 5.730663 25 C 10.335761 9.075546 7.033605 6.144004 6.998174 26 C 11.465522 10.062610 8.149820 7.277711 8.207147 27 C 12.719177 11.380231 9.382350 8.532076 9.396708 28 C 12.955132 11.800453 9.640577 8.811602 9.543920 29 C 11.972257 10.977199 8.722389 7.906700 8.531826 30 C 10.635148 9.606953 7.384525 6.537286 7.205948 31 C 14.322460 13.207098 11.011211 10.203709 10.894791 32 H 1.077018 3.123504 4.436190 5.183914 4.688829 33 H 3.141129 1.076057 2.845640 3.322474 4.000132 34 H 4.243372 3.474788 3.778440 2.786214 2.171969 35 H 5.570903 6.356618 6.137605 5.433727 3.870479 36 H 5.826134 5.203383 2.912030 2.183831 2.662874 37 H 9.667261 7.985403 6.581303 5.669855 6.774183 38 H 11.459789 9.910499 8.188061 7.323572 8.346722 39 H 13.599626 12.175466 10.260499 9.418779 10.327984 40 H 12.341202 11.502245 9.172472 8.397349 8.899921 41 H 9.906444 9.041958 6.746751 5.922043 6.466739 42 H 3.735411 3.332568 1.083584 2.172291 2.846590 43 H 4.123334 2.791412 1.088527 2.146697 3.470712 16 17 18 19 20 16 C 0.000000 17 C 1.383217 0.000000 18 C 2.426819 1.395005 0.000000 19 C 2.766457 2.370251 1.372861 0.000000 20 C 2.396520 2.732307 2.382478 1.360228 0.000000 21 C 3.540175 4.676339 4.974465 4.246738 2.979643 22 C 4.472482 5.646716 6.064588 5.451382 4.267679 23 C 6.403285 7.595963 8.191585 7.743790 6.631639 24 C 6.511705 7.599853 7.964665 7.351896 6.274556 25 C 7.810357 8.809216 9.052504 8.381433 7.380342 26 C 8.930987 9.965749 10.301866 9.698632 8.690055 27 C 10.150491 11.122298 11.366744 10.721604 9.768465 28 C 10.383727 11.254342 11.328010 10.592791 9.719231 29 C 9.443206 10.249891 10.209460 9.405233 8.572134 30 C 8.122269 8.986606 9.015259 8.227528 7.326576 31 C 11.740568 12.562999 12.574749 11.821489 10.999747 32 H 4.681332 4.777193 4.971350 4.923627 4.757697 33 H 4.033242 5.127073 6.056973 5.986680 5.063039 34 H 1.079101 2.123215 3.389754 3.843800 3.391025 35 H 3.388375 2.139210 1.084526 2.167361 3.379733 36 H 3.944283 4.863321 4.851977 3.891947 2.678764 37 H 7.254620 8.451217 9.125320 8.749273 7.655091 38 H 8.975673 10.078634 10.552831 10.035161 8.985256 39 H 11.031268 12.026973 12.331304 11.727439 10.763827 40 H 9.856138 10.565034 10.384196 9.518839 8.775196 41 H 7.454315 8.250884 8.166819 7.307629 6.443741 42 H 4.061336 5.011804 5.103531 4.177754 2.932276 43 H 4.392451 5.618053 6.104441 5.448474 4.159938 21 22 23 24 25 21 C 0.000000 22 C 1.382826 0.000000 23 C 3.793036 2.425034 0.000000 24 C 3.527406 2.222022 1.393115 0.000000 25 C 4.798575 3.597958 2.544307 1.468283 0.000000 26 C 6.015042 4.722031 3.012384 2.501616 1.397126 27 C 7.207962 5.974591 4.393093 3.767489 2.414540 28 C 7.398565 6.315926 5.202678 4.255386 2.787317 29 C 6.453388 5.531618 4.953050 3.747518 2.414461 30 C 5.091459 4.150598 3.779916 2.472142 1.397675 31 C 8.775956 7.728012 6.605693 5.683514 4.215462 32 H 6.484191 7.728417 9.833361 9.944572 11.271559 33 H 4.653199 5.332320 6.744770 7.321319 8.770743 34 H 3.867007 4.577251 6.213300 6.551024 7.915361 35 H 5.998911 7.045085 9.116413 8.856009 9.880030 36 H 1.080505 2.085884 4.455175 3.865676 4.915635 37 H 4.835817 3.483720 1.076972 2.223988 2.929047 38 H 6.196761 4.835500 2.706501 2.735155 2.157721 39 H 8.141762 6.862365 5.047390 4.641311 3.394985 40 H 6.931033 6.170199 5.894853 4.613006 3.395210 41 H 4.456867 3.756222 4.048089 2.657633 2.139977 42 H 2.695353 3.896861 6.108445 5.917587 7.108335 43 H 2.832605 3.576379 5.317496 5.502844 6.823002 26 27 28 29 30 26 C 0.000000 27 C 1.382035 0.000000 28 C 2.404001 1.397495 0.000000 29 C 2.783004 2.421319 1.397700 0.000000 30 C 2.410499 2.783389 2.404165 1.381727 0.000000 31 C 3.708796 2.445702 1.428146 2.448107 3.710288 32 H 12.435381 13.669020 13.850524 12.821036 11.501504 33 H 9.645803 10.994508 11.532416 10.818026 9.445476 34 H 8.921885 10.197380 10.571085 9.743367 8.401930 35 H 11.125235 12.142549 12.049067 10.913955 9.776231 36 H 6.239671 7.306165 7.292231 6.200658 4.906401 37 H 2.878592 4.208542 5.252178 5.286936 4.299237 38 H 1.080668 2.125146 3.377189 3.863582 3.396197 39 H 2.141969 1.080049 2.149792 3.398608 3.863415 40 H 3.863159 3.398522 2.149807 1.080178 2.141855 41 H 3.384334 3.863093 3.387746 2.141899 1.079801 42 H 8.305814 9.452746 9.564157 8.548785 7.265892 43 H 7.825861 9.078105 9.441939 8.634231 7.309181 31 32 33 34 35 31 C 0.000000 32 H 15.201165 0.000000 33 H 12.951883 4.152184 0.000000 34 H 11.955249 4.964252 3.560727 0.000000 35 H 13.251095 5.579641 7.024144 4.254083 0.000000 36 H 8.606782 6.629522 5.416629 4.505782 5.822570 37 H 6.582869 10.696237 7.375469 6.956323 10.033571 38 H 4.568866 12.464625 9.388438 8.837370 11.406368 39 H 2.663615 14.570583 11.724459 11.010633 13.108392 40 H 2.667043 13.135319 11.430809 10.256632 11.029502 41 H 4.586999 10.725043 8.990055 7.847393 8.914859 42 H 10.885326 4.574227 3.829846 4.517606 6.137535 43 H 10.816963 5.148439 2.784121 4.424753 7.181986 36 37 38 39 40 36 H 0.000000 37 H 5.529373 0.000000 38 H 6.592584 2.209893 0.000000 39 H 8.304799 4.652898 2.449317 0.000000 40 H 6.521687 6.307823 4.943704 4.288407 0.000000 41 H 4.095533 4.776705 4.284276 4.943136 2.476075 42 H 2.678931 7.081437 8.471518 10.381580 8.886883 43 H 3.385866 6.143139 7.773452 9.895070 9.165687 41 42 43 41 H 0.000000 42 H 6.528437 0.000000 43 H 6.793433 1.780319 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3366378 0.0584630 0.0557306 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.4822232661 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.4469772864 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-47478.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= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 366. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2046 1763. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 366. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2477 1690. Error on total polarization charges = 0.00602 SCF Done: E(RPW6B95D3) = -1756.79213802 A.U. after 5 cycles NFock= 5 Conv=0.24D-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 -0.000000589 -0.000000078 -0.000000163 2 9 -0.000000994 0.000001111 0.000000371 3 9 0.000000475 -0.000000142 0.000000037 4 8 -0.000000854 -0.000000087 -0.000000193 5 1 -0.000000904 0.000000222 -0.000000056 6 7 -0.000001397 -0.000000473 -0.000000561 7 7 -0.000000528 -0.000000552 -0.000000400 8 7 -0.000000733 -0.000000574 -0.000000465 9 7 0.000000347 -0.000000060 0.000000049 10 7 0.000002023 0.000000132 0.000000504 11 6 -0.000000876 -0.000000476 -0.000000451 12 6 -0.000001119 -0.000000526 -0.000000519 13 6 -0.000000398 -0.000000599 -0.000000387 14 6 -0.000000385 -0.000000131 -0.000000184 15 6 -0.000000292 0.000000183 0.000000086 16 6 -0.000000679 0.000000526 0.000000118 17 6 -0.000000626 0.000000817 0.000000301 18 6 -0.000000196 0.000000827 0.000000401 19 6 0.000000181 0.000000550 0.000000305 20 6 0.000000094 0.000000184 0.000000116 21 6 -0.000000002 -0.000000135 -0.000000080 22 6 -0.000000043 -0.000000086 -0.000000010 23 6 -0.000000233 -0.000000026 -0.000000100 24 6 0.000000236 -0.000000034 0.000000040 25 6 0.000000612 0.000000001 0.000000126 26 6 0.000000526 -0.000000010 0.000000081 27 6 0.000000870 0.000000035 0.000000204 28 6 0.000001345 0.000000066 0.000000325 29 6 0.000001451 0.000000080 0.000000361 30 6 0.000001089 0.000000027 0.000000247 31 6 0.000001726 0.000000097 0.000000418 32 1 -0.000000916 -0.000000449 -0.000000437 33 1 -0.000001393 -0.000000542 -0.000000585 34 1 -0.000001043 0.000000530 0.000000059 35 1 -0.000000143 0.000001101 0.000000548 36 1 0.000000360 -0.000000130 0.000000006 37 1 -0.000000419 -0.000000015 -0.000000117 38 1 0.000000154 -0.000000040 0.000000012 39 1 0.000000802 0.000000013 0.000000179 40 1 0.000001811 0.000000113 0.000000445 41 1 0.000001160 0.000000054 0.000000277 42 1 -0.000000019 -0.000000681 -0.000000372 43 1 -0.000000481 -0.000000824 -0.000000539 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002023 RMS 0.000000593 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 0.000000013 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= 4.09D-12 DEPred=-2.40D-12 R=-1.71D+00 Trust test=-1.71D+00 RLast= 5.90D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 0 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 Eigenvalues --- 0.00118 0.00374 0.00562 0.00670 0.01092 Eigenvalues --- 0.01192 0.01448 0.01524 0.01620 0.01842 Eigenvalues --- 0.01854 0.01887 0.01987 0.02093 0.02122 Eigenvalues --- 0.02124 0.02156 0.02182 0.02189 0.02216 Eigenvalues --- 0.02229 0.02235 0.02254 0.02260 0.02309 Eigenvalues --- 0.02316 0.02379 0.02430 0.02508 0.02523 Eigenvalues --- 0.02589 0.03442 0.04340 0.05220 0.05444 Eigenvalues --- 0.05612 0.06220 0.06337 0.07063 0.07480 Eigenvalues --- 0.08066 0.08121 0.09301 0.12795 0.13340 Eigenvalues --- 0.15384 0.15740 0.15838 0.15917 0.15987 Eigenvalues --- 0.16002 0.16007 0.16011 0.16043 0.16127 Eigenvalues --- 0.16250 0.16658 0.19948 0.21680 0.22053 Eigenvalues --- 0.22840 0.23067 0.23343 0.23425 0.23656 Eigenvalues --- 0.23944 0.24360 0.24790 0.24909 0.24939 Eigenvalues --- 0.25208 0.25849 0.25875 0.26305 0.26692 Eigenvalues --- 0.27597 0.31336 0.33003 0.34352 0.34673 Eigenvalues --- 0.34937 0.35396 0.35500 0.35800 0.35862 Eigenvalues --- 0.35884 0.35951 0.35999 0.36098 0.36286 Eigenvalues --- 0.36454 0.36566 0.37041 0.38380 0.39857 Eigenvalues --- 0.40607 0.41202 0.41747 0.42306 0.43012 Eigenvalues --- 0.43751 0.44637 0.45067 0.46122 0.46270 Eigenvalues --- 0.46810 0.47257 0.47452 0.47828 0.49460 Eigenvalues --- 0.49959 0.51695 0.52344 0.52817 0.53536 Eigenvalues --- 0.53623 0.54434 0.54755 0.56347 0.57064 Eigenvalues --- 0.60987 0.67491 1.28703 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 177 176 175 174 173 172 171 170 169 168 RFO step: Lambda=-1.64680496D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.17850229D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000861 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34424 -0.00000 0.00000 -0.00000 -0.00000 3.34424 R2 3.19374 -0.00000 0.00000 -0.00000 -0.00000 3.19374 R3 2.53761 0.00000 0.00000 0.00000 0.00000 2.53761 R4 2.57882 0.00000 0.00000 0.00000 0.00000 2.57882 R5 1.82276 -0.00000 0.00000 -0.00000 -0.00000 1.82276 R6 2.66387 0.00000 0.00000 0.00000 0.00000 2.66387 R7 2.56532 -0.00000 0.00000 0.00000 0.00000 2.56532 R8 2.48643 0.00000 0.00000 0.00000 0.00000 2.48643 R9 2.55376 0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48837 -0.00000 0.00000 -0.00000 -0.00000 2.48837 R11 2.54294 -0.00000 0.00000 -0.00000 -0.00000 2.54294 R12 2.71707 0.00000 0.00000 0.00000 0.00000 2.71707 R13 2.52435 -0.00000 0.00000 -0.00000 -0.00000 2.52435 R14 2.53347 -0.00000 0.00000 0.00000 0.00000 2.53347 R15 2.18966 0.00000 0.00000 0.00000 0.00000 2.18966 R16 2.03527 0.00000 0.00000 0.00000 0.00000 2.03527 R17 2.03345 -0.00000 0.00000 0.00000 0.00000 2.03345 R18 2.91675 0.00000 0.00000 -0.00000 -0.00000 2.91675 R19 2.04768 0.00000 0.00000 0.00000 0.00000 2.04768 R20 2.05702 0.00000 0.00000 0.00000 0.00000 2.05702 R21 2.95420 -0.00000 0.00000 -0.00000 -0.00000 2.95420 R22 2.77511 -0.00000 0.00000 -0.00000 -0.00000 2.77511 R23 2.63483 0.00000 0.00000 0.00000 0.00000 2.63483 R24 2.62753 0.00000 0.00000 0.00000 0.00000 2.62753 R25 2.61390 0.00000 0.00000 -0.00000 -0.00000 2.61390 R26 2.03921 -0.00000 0.00000 0.00000 0.00000 2.03921 R27 2.63618 0.00000 0.00000 0.00000 0.00000 2.63618 R28 2.59433 0.00000 0.00000 0.00000 0.00000 2.59433 R29 2.04946 0.00000 0.00000 0.00000 0.00000 2.04946 R30 2.57046 0.00000 0.00000 0.00000 0.00000 2.57046 R31 2.61316 -0.00000 0.00000 0.00000 0.00000 2.61316 R32 2.04186 0.00000 0.00000 0.00000 0.00000 2.04186 R33 2.63261 -0.00000 0.00000 0.00000 0.00000 2.63261 R34 2.03518 -0.00000 0.00000 -0.00000 -0.00000 2.03518 R35 2.77465 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2.25650 A8 1.95894 -0.00000 0.00000 0.00000 0.00000 1.95894 A9 2.01197 -0.00000 0.00000 -0.00000 -0.00000 2.01197 A10 2.15007 -0.00000 0.00000 -0.00000 -0.00000 2.15007 A11 2.12112 0.00000 0.00000 0.00000 0.00000 2.12112 A12 1.92524 0.00000 0.00000 0.00000 0.00000 1.92524 A13 2.21875 -0.00000 0.00000 0.00000 0.00000 2.21875 A14 2.13919 -0.00000 0.00000 -0.00000 -0.00000 2.13919 A15 1.93450 0.00000 0.00000 0.00000 0.00000 1.93450 A16 1.87756 -0.00000 0.00000 -0.00000 -0.00000 1.87756 A17 1.91910 -0.00000 0.00000 0.00000 0.00000 1.91910 A18 1.92570 -0.00000 0.00000 -0.00000 -0.00000 1.92570 A19 1.88581 -0.00000 0.00000 0.00000 0.00000 1.88581 A20 1.92151 0.00000 0.00000 -0.00000 -0.00000 1.92151 A21 1.83263 0.00000 0.00000 0.00000 0.00000 1.83263 A22 1.94308 0.00000 0.00000 0.00000 0.00000 1.94308 A23 1.95931 -0.00000 0.00000 -0.00000 -0.00000 1.95931 A24 1.91532 -0.00000 0.00000 0.00000 0.00000 1.91532 A25 1.97051 0.00000 0.00000 0.00000 0.00000 1.97051 A26 1.84494 0.00000 0.00000 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2.01020 0.00000 0.00000 0.00000 0.00000 2.01020 A46 1.96628 0.00000 0.00000 0.00000 0.00000 1.96628 A47 2.19193 -0.00000 0.00000 -0.00000 -0.00000 2.19193 A48 2.12377 0.00000 0.00000 0.00000 0.00000 2.12377 A49 1.94758 0.00000 0.00000 0.00000 0.00000 1.94758 A50 2.10236 -0.00000 0.00000 -0.00000 -0.00000 2.10236 A51 2.23321 -0.00000 0.00000 0.00000 0.00000 2.23321 A52 1.99908 0.00000 0.00000 -0.00000 -0.00000 1.99908 A53 2.09328 -0.00000 0.00000 -0.00000 -0.00000 2.09328 A54 2.19076 0.00000 0.00000 0.00000 0.00000 2.19076 A55 2.12246 -0.00000 0.00000 0.00000 0.00000 2.12246 A56 2.08037 0.00000 0.00000 -0.00000 -0.00000 2.08037 A57 2.08036 0.00000 0.00000 -0.00000 -0.00000 2.08036 A58 2.10554 -0.00000 0.00000 0.00000 0.00000 2.10554 A59 2.10442 0.00000 0.00000 0.00000 0.00000 2.10442 A60 2.07321 -0.00000 0.00000 -0.00000 -0.00000 2.07321 A61 2.08986 0.00000 0.00000 0.00000 0.00000 2.08986 A62 2.10170 -0.00000 0.00000 -0.00000 -0.00000 2.10170 A63 2.09162 0.00000 0.00000 0.00000 0.00000 2.09162 A64 2.09527 -0.00000 0.00000 -0.00000 -0.00000 2.09527 A65 2.09238 0.00000 0.00000 0.00000 0.00000 2.09238 A66 2.09554 0.00000 0.00000 0.00000 0.00000 2.09554 A67 2.09022 -0.00000 0.00000 -0.00000 -0.00000 2.09022 A68 2.09117 0.00000 0.00000 0.00000 0.00000 2.09117 A69 2.10179 -0.00000 0.00000 -0.00000 -0.00000 2.10179 A70 2.10512 0.00000 0.00000 0.00000 0.00000 2.10512 A71 2.07568 0.00000 0.00000 -0.00000 -0.00000 2.07568 A72 2.10239 -0.00000 0.00000 -0.00000 -0.00000 2.10239 A73 3.14039 0.00000 0.00000 0.00000 0.00000 3.14039 A74 3.14133 -0.00000 0.00000 -0.00000 -0.00000 3.14133 D1 -0.00331 0.00000 0.00000 -0.00000 -0.00000 -0.00331 D2 3.08612 0.00000 0.00000 0.00000 0.00000 3.08612 D3 -0.00231 0.00000 0.00000 0.00000 0.00000 -0.00231 D4 3.13036 0.00000 0.00000 0.00000 0.00000 3.13036 D5 -2.86311 -0.00000 0.00000 -0.00000 -0.00000 -2.86312 D6 -0.79163 -0.00000 0.00000 -0.00000 -0.00000 -0.79163 D7 1.27285 -0.00000 0.00000 -0.00000 -0.00000 1.27285 D8 0.00409 -0.00000 0.00000 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0.00822 D27 -3.08352 -0.00000 0.00000 -0.00000 -0.00000 -3.08352 D28 -0.01022 0.00000 0.00000 0.00000 0.00000 -0.01022 D29 -3.14069 0.00000 0.00000 -0.00000 -0.00000 -3.14069 D30 1.21083 0.00000 0.00000 0.00000 0.00000 1.21083 D31 -0.87924 -0.00000 0.00000 0.00000 0.00000 -0.87924 D32 -2.93236 -0.00000 0.00000 0.00000 0.00000 -2.93236 D33 -2.99446 0.00000 0.00000 0.00000 0.00000 -2.99446 D34 1.19865 -0.00000 0.00000 0.00000 0.00000 1.19865 D35 -0.85447 -0.00000 0.00000 0.00000 0.00000 -0.85447 D36 -0.89297 0.00000 0.00000 0.00000 0.00000 -0.89297 D37 -2.98304 -0.00000 0.00000 0.00000 0.00000 -2.98304 D38 1.24702 -0.00000 0.00000 0.00000 0.00000 1.24702 D39 -0.07081 -0.00000 0.00000 0.00000 0.00000 -0.07081 D40 -3.11477 -0.00000 0.00000 0.00000 0.00000 -3.11477 D41 1.95042 0.00000 0.00000 0.00000 0.00000 1.95042 D42 -1.09354 0.00000 0.00000 0.00000 0.00000 -1.09354 D43 -2.20289 0.00000 0.00000 0.00000 0.00000 -2.20289 D44 1.03634 0.00000 0.00000 0.00000 0.00000 1.03634 D45 0.08882 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0.00000 0.00000 0.00000 -3.10264 D64 0.10828 0.00000 0.00000 0.00000 0.00000 0.10828 D65 0.10687 0.00000 0.00000 0.00000 0.00000 0.10687 D66 -2.96539 0.00000 0.00000 0.00000 0.00000 -2.96539 D67 -0.04617 -0.00000 0.00000 -0.00000 -0.00000 -0.04617 D68 3.02264 -0.00000 0.00000 -0.00000 -0.00000 3.02264 D69 3.03001 -0.00000 0.00000 0.00000 0.00000 3.03001 D70 -0.05150 0.00000 0.00000 0.00000 0.00000 -0.05150 D71 0.09394 -0.00000 0.00000 -0.00000 -0.00000 0.09394 D72 -3.10423 -0.00000 0.00000 0.00000 0.00000 -3.10423 D73 -3.07043 -0.00000 0.00000 -0.00000 -0.00000 -3.07043 D74 0.01459 -0.00000 0.00000 -0.00000 -0.00000 0.01459 D75 0.00762 -0.00000 0.00000 -0.00000 -0.00000 0.00762 D76 3.13737 -0.00000 0.00000 0.00000 0.00000 3.13738 D77 -3.12421 -0.00000 0.00000 -0.00000 -0.00000 -3.12421 D78 0.00554 -0.00000 0.00000 -0.00000 -0.00000 0.00554 D79 -3.06106 -0.00000 0.00000 -0.00001 -0.00001 -3.06107 D80 0.08038 -0.00000 0.00000 -0.00001 -0.00001 0.08037 D81 0.09296 -0.00000 0.00000 -0.00001 -0.00001 0.09295 D82 -3.04878 -0.00000 0.00000 -0.00001 -0.00001 -3.04880 D83 -3.13844 -0.00000 0.00000 -0.00000 -0.00000 -3.13844 D84 0.01037 -0.00000 0.00000 -0.00000 -0.00000 0.01037 D85 0.00330 0.00000 0.00000 -0.00000 -0.00000 0.00330 D86 -3.13107 -0.00000 0.00000 -0.00000 -0.00000 -3.13107 D87 3.13867 0.00000 0.00000 0.00000 0.00000 3.13867 D88 -0.00176 -0.00000 0.00000 0.00000 0.00000 -0.00176 D89 -0.00307 0.00000 0.00000 0.00000 0.00000 -0.00307 D90 3.13969 -0.00000 0.00000 0.00000 0.00000 3.13969 D91 -0.00119 -0.00000 0.00000 0.00000 0.00000 -0.00119 D92 -3.14033 -0.00000 0.00000 -0.00000 -0.00000 -3.14033 D93 3.13331 -0.00000 0.00000 0.00000 0.00000 3.13331 D94 -0.00583 0.00000 0.00000 0.00000 0.00000 -0.00583 D95 -0.00119 0.00000 0.00000 0.00000 0.00000 -0.00119 D96 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 D97 3.13796 0.00000 0.00000 0.00000 0.00000 3.13796 D98 -0.00250 0.00000 0.00000 0.00000 0.00000 -0.00250 D99 0.00142 0.00000 0.00000 -0.00000 -0.00000 0.00142 D100 -3.14100 0.00000 0.00000 -0.00000 -0.00000 -3.14100 D101 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D102 -0.00054 -0.00000 0.00000 0.00000 0.00000 -0.00054 D103 0.00073 -0.00000 0.00000 -0.00000 -0.00000 0.00073 D104 3.14114 0.00000 0.00000 -0.00000 -0.00000 3.14114 D105 -3.14003 -0.00000 0.00000 -0.00000 -0.00000 -3.14003 D106 0.00038 0.00000 0.00000 -0.00000 -0.00000 0.00038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000053 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-6.496286D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230423 5.330084 7.763597 2 9 0 -0.203582 7.355428 1.467819 3 9 0 3.054933 10.102380 4.835540 4 8 0 2.795746 5.892481 5.092401 5 1 0 1.848586 5.713661 5.056491 6 7 0 4.825375 6.250013 1.486282 7 7 0 4.794778 8.246446 2.543002 8 7 0 4.713263 7.233243 3.433529 9 7 0 1.924307 7.702738 8.770838 10 7 0 -0.168176 9.200036 15.905341 11 6 0 4.864256 7.603939 1.395707 12 6 0 4.719670 6.055154 2.783236 13 6 0 4.478087 7.503270 4.826038 14 6 0 2.992693 7.285280 5.184378 15 6 0 2.086294 8.055939 4.170265 16 6 0 1.291248 7.347092 3.270551 17 6 0 0.557313 8.048032 2.330703 18 6 0 0.529598 9.442642 2.312422 19 6 0 1.357715 10.111254 3.179560 20 6 0 2.140999 9.441472 4.067297 21 6 0 2.641613 7.810411 6.510102 22 6 0 2.259318 7.094469 7.629693 23 6 0 1.765550 5.490817 9.380487 24 6 0 1.654980 6.829082 9.751420 25 6 0 1.266452 7.316553 11.080808 26 6 0 1.070454 6.442317 12.152841 27 6 0 0.701231 6.922705 13.394985 28 6 0 0.523251 8.296112 13.582259 29 6 0 0.719718 9.179047 12.516712 30 6 0 1.088513 8.688658 11.278697 31 6 0 0.141665 8.795878 14.864533 32 1 0 4.952239 8.129955 0.460008 33 1 0 4.647786 5.110996 3.294407 34 1 0 1.281011 6.268621 3.235138 35 1 0 -0.185324 9.941261 1.667083 36 1 0 2.660964 8.883477 6.635186 37 1 0 1.585630 4.618594 9.986065 38 1 0 1.211399 5.378265 12.027258 39 1 0 0.551796 6.243775 14.221562 40 1 0 0.581639 10.239933 12.665841 41 1 0 1.242862 9.360577 10.447629 42 1 0 4.763424 8.531821 5.012634 43 1 0 5.075301 6.832096 5.440655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.047214 0.000000 3 F 5.659342 5.431870 0.000000 4 O 2.787682 4.926843 4.225684 0.000000 5 H 2.760681 4.448073 4.556858 0.964561 0.000000 6 N 6.854541 5.149048 5.403029 4.153471 4.679245 7 N 6.506589 5.189753 3.424511 4.004587 4.627383 8 N 5.341909 5.296632 3.598282 2.868165 3.626225 9 N 2.595714 7.614632 4.745858 4.191340 4.214088 10 N 9.328333 14.554926 11.564738 11.689500 11.572368 11 C 7.256550 5.074439 4.620422 4.568738 5.105757 12 C 5.614808 5.259225 4.833564 3.010015 3.677965 13 C 4.289986 5.763464 2.963247 2.344325 3.189057 14 C 3.325090 4.902439 2.839298 1.409658 1.948159 15 C 4.512549 3.610743 2.359825 2.456462 2.515585 16 C 5.013765 2.341886 3.626484 2.774625 2.483607 17 C 6.301022 1.342844 4.090558 4.157398 3.813999 18 C 7.037134 2.367988 3.630247 5.046518 4.814036 19 C 6.680914 3.600317 2.371265 4.850251 4.806522 20 C 5.529389 4.075037 1.364651 3.751648 3.867892 21 C 2.809333 5.807475 2.868469 2.389997 2.671749 22 C 1.769695 6.640984 4.181845 2.858387 2.949017 23 C 1.690052 8.364483 6.601937 4.428354 4.330532 24 C 2.555302 8.505842 6.069615 4.887230 4.829494 25 C 3.984870 9.724818 7.068442 6.342534 6.261034 26 C 4.674190 10.799382 8.418856 7.288948 7.175976 27 C 6.048752 11.969262 9.429441 8.624457 8.503452 28 C 6.750450 12.172626 9.283163 9.111495 9.006347 29 C 6.299908 11.236374 8.081224 8.380441 8.302900 30 C 4.993987 9.985006 6.883291 7.000250 6.938600 31 C 8.173000 13.478355 10.524960 10.534155 10.421676 32 H 8.281907 5.310184 5.160960 5.578156 6.049694 33 H 5.085794 5.648864 5.461335 2.696953 3.362092 34 H 4.721142 2.551192 4.517277 2.425970 1.986818 35 H 8.016625 2.593563 4.534792 6.083765 5.787700 36 H 3.753036 6.102642 2.208996 3.368145 3.633177 37 H 2.421021 9.124257 7.665421 5.199531 5.056582 38 H 4.384009 10.835733 8.799812 7.132097 7.007860 39 H 6.734830 12.824365 10.452365 9.407460 9.271527 40 H 7.131417 11.590196 8.212779 9.008862 8.943965 41 H 4.942082 9.313958 5.943856 6.566399 6.536916 42 H 4.922908 6.214561 2.327436 3.293059 4.054656 43 H 3.968051 6.627511 3.891376 2.490086 3.436593 6 7 8 9 10 6 N 0.000000 7 N 2.259058 0.000000 8 N 2.184281 1.351394 0.000000 9 N 7.974419 6.879038 6.040328 0.000000 10 N 15.541797 14.286089 13.536721 7.584294 0.000000 11 C 1.357510 1.316787 2.076760 7.940127 15.440284 12 C 1.315764 2.205701 1.345666 6.810284 14.351688 13 C 3.584025 2.421747 1.437812 4.703512 12.133331 14 C 4.255163 3.338894 2.455308 3.765424 11.340037 15 C 4.238832 3.165464 2.849662 4.616954 12.004316 16 C 4.108194 3.689565 3.427785 5.548009 12.853063 17 C 4.707683 4.247417 4.376303 6.592665 13.642736 18 C 5.415634 4.435742 4.862240 6.832541 13.612979 19 C 5.459033 3.961832 4.427996 6.114276 12.849287 20 C 4.904378 3.285438 3.448837 5.019307 12.063576 21 C 5.695825 4.534769 3.753685 2.374247 9.904367 22 C 6.711129 5.799140 4.863012 1.335828 8.877640 23 C 8.500435 7.970002 6.862315 2.299885 7.750569 24 C 8.871259 7.989277 7.030802 1.340654 6.842227 25 C 10.288750 9.284822 8.388583 2.432668 5.374177 26 C 11.309815 10.463006 9.482722 3.708864 4.818763 27 C 12.620550 11.673686 10.743530 4.846349 3.499141 28 C 13.000286 11.836959 11.030983 5.046268 2.586864 29 C 12.128728 10.814376 10.111318 4.202629 3.503085 30 C 10.761158 9.499701 8.763772 2.821338 4.821474 31 C 14.401256 13.182316 12.410043 6.442506 1.158718 32 H 2.145581 2.092183 3.114969 8.855551 16.307116 33 H 2.144345 3.227579 2.127810 6.642722 14.104942 34 H 3.952386 4.091137 3.570743 5.754520 13.085388 35 H 6.226163 5.333015 5.869399 7.741115 14.257549 36 H 6.175032 4.658856 4.145576 2.549082 9.697423 37 H 9.241417 8.880267 7.717137 3.332180 7.687865 38 H 11.177341 10.536517 9.463412 4.063950 5.616822 39 H 13.433200 12.585800 11.605107 5.807129 3.477492 40 H 12.606003 11.144344 10.552065 4.838509 3.483958 41 H 10.139811 8.737307 8.109675 2.454470 5.639452 42 H 4.200672 2.486263 2.045090 4.782475 11.975736 43 H 4.004790 3.236583 2.078591 4.666573 11.941979 11 12 13 14 15 11 C 0.000000 12 C 2.084437 0.000000 13 C 3.453467 2.515639 0.000000 14 C 4.237725 3.203301 1.543477 0.000000 15 C 3.952157 3.586316 2.540896 1.563297 0.000000 16 C 4.043191 3.696033 3.549630 2.561537 1.394291 17 C 4.429582 4.636979 4.679309 3.828358 2.392036 18 C 4.796920 5.408645 5.066556 4.355362 2.792459 19 C 4.665253 5.283158 4.387390 3.831263 2.395129 20 C 4.234388 4.445842 3.129584 2.573405 1.390431 21 C 5.580305 4.613976 2.510586 1.468524 2.417333 22 C 6.775532 5.533683 3.598684 2.560042 3.594719 23 C 8.821790 7.250450 5.670170 4.725814 5.816283 24 C 8.984308 7.651593 5.716978 4.780739 5.730663 25 C 10.335761 9.075546 7.033605 6.144004 6.998174 26 C 11.465524 10.062613 8.149823 7.277711 8.207145 27 C 12.719179 11.380233 9.382352 8.532077 9.396706 28 C 12.955132 11.800454 9.640576 8.811602 9.543920 29 C 11.972255 10.977198 8.722386 7.906699 8.531827 30 C 10.635146 9.606951 7.384522 6.537285 7.205949 31 C 14.322460 13.207098 11.011211 10.203709 10.894790 32 H 1.077018 3.123504 4.436190 5.183914 4.688830 33 H 3.141129 1.076057 2.845640 3.322474 4.000132 34 H 4.243374 3.474789 3.778441 2.786214 2.171969 35 H 5.570904 6.356618 6.137605 5.433727 3.870479 36 H 5.826135 5.203383 2.912030 2.183832 2.662874 37 H 9.667261 7.985403 6.581302 5.669854 6.774182 38 H 11.459793 9.910504 8.188068 7.323574 8.346719 39 H 13.599629 12.175469 10.260504 9.418780 10.327981 40 H 12.341199 11.502242 9.172467 8.397348 8.899923 41 H 9.906440 9.041954 6.746744 5.922042 6.466742 42 H 3.735410 3.332568 1.083584 2.172291 2.846590 43 H 4.123334 2.791412 1.088527 2.146697 3.470712 16 17 18 19 20 16 C 0.000000 17 C 1.383217 0.000000 18 C 2.426819 1.395005 0.000000 19 C 2.766458 2.370251 1.372861 0.000000 20 C 2.396520 2.732306 2.382478 1.360228 0.000000 21 C 3.540175 4.676339 4.974465 4.246738 2.979642 22 C 4.472482 5.646715 6.064587 5.451382 4.267679 23 C 6.403284 7.595962 8.191584 7.743789 6.631639 24 C 6.511704 7.599852 7.964664 7.351895 6.274556 25 C 7.810356 8.809215 9.052503 8.381432 7.380342 26 C 8.930983 9.965743 10.301861 9.698629 8.690053 27 C 10.150487 11.122293 11.366739 10.721601 9.768464 28 C 10.383726 11.254341 11.328009 10.592791 9.719231 29 C 9.443209 10.249895 10.209464 9.405235 8.572136 30 C 8.122272 8.986610 9.015263 8.227531 7.326578 31 C 11.740568 12.562998 12.574748 11.821488 10.999747 32 H 4.681334 4.777195 4.971351 4.923628 4.757697 33 H 4.033242 5.127073 6.056973 5.986680 5.063039 34 H 1.079101 2.123215 3.389754 3.843801 3.391025 35 H 3.388375 2.139210 1.084526 2.167361 3.379733 36 H 3.944283 4.863321 4.851977 3.891947 2.678764 37 H 7.254619 8.451216 9.125319 8.749273 7.655090 38 H 8.975666 10.078624 10.552822 10.035156 8.985254 39 H 11.031262 12.026965 12.331296 11.727434 10.763825 40 H 9.856143 10.565042 10.384203 9.518844 8.775199 41 H 7.454322 8.250893 8.166828 7.307636 6.443744 42 H 4.061336 5.011804 5.103531 4.177753 2.932276 43 H 4.392452 5.618053 6.104441 5.448474 4.159938 21 22 23 24 25 21 C 0.000000 22 C 1.382826 0.000000 23 C 3.793035 2.425034 0.000000 24 C 3.527406 2.222022 1.393115 0.000000 25 C 4.798575 3.597958 2.544308 1.468283 0.000000 26 C 6.015042 4.722031 3.012384 2.501616 1.397126 27 C 7.207962 5.974591 4.393093 3.767489 2.414540 28 C 7.398565 6.315926 5.202678 4.255386 2.787317 29 C 6.453387 5.531617 4.953050 3.747518 2.414461 30 C 5.091457 4.150598 3.779916 2.472142 1.397675 31 C 8.775956 7.728012 6.605693 5.683514 4.215462 32 H 6.484191 7.728417 9.833361 9.944573 11.271559 33 H 4.653199 5.332320 6.744770 7.321319 8.770743 34 H 3.867007 4.577251 6.213299 6.551023 7.915360 35 H 5.998910 7.045084 9.116412 8.856008 9.880029 36 H 1.080505 2.085884 4.455175 3.865677 4.915635 37 H 4.835816 3.483720 1.076972 2.223989 2.929048 38 H 6.196762 4.835501 2.706501 2.735155 2.157721 39 H 8.141763 6.862365 5.047390 4.641311 3.394985 40 H 6.931032 6.170199 5.894854 4.613006 3.395210 41 H 4.456865 3.756221 4.048090 2.657633 2.139977 42 H 2.695353 3.896861 6.108445 5.917587 7.108335 43 H 2.832606 3.576379 5.317496 5.502845 6.823002 26 27 28 29 30 26 C 0.000000 27 C 1.382035 0.000000 28 C 2.404001 1.397495 0.000000 29 C 2.783004 2.421319 1.397700 0.000000 30 C 2.410499 2.783389 2.404165 1.381727 0.000000 31 C 3.708796 2.445702 1.428146 2.448107 3.710288 32 H 12.435382 13.669022 13.850524 12.821035 11.501503 33 H 9.645806 10.994510 11.532416 10.818024 9.445474 34 H 8.921880 10.197376 10.571085 9.743369 8.401933 35 H 11.125229 12.142543 12.049066 10.913959 9.776236 36 H 6.239672 7.306166 7.292231 6.200657 4.906399 37 H 2.878592 4.208542 5.252180 5.286937 4.299238 38 H 1.080668 2.125146 3.377189 3.863581 3.396197 39 H 2.141969 1.080049 2.149792 3.398608 3.863415 40 H 3.863159 3.398522 2.149807 1.080178 2.141855 41 H 3.384334 3.863093 3.387746 2.141899 1.079801 42 H 8.305819 9.452750 9.564157 8.548780 7.265887 43 H 7.825866 9.078109 9.441939 8.634226 7.309175 31 32 33 34 35 31 C 0.000000 32 H 15.201165 0.000000 33 H 12.951883 4.152184 0.000000 34 H 11.955249 4.964255 3.560727 0.000000 35 H 13.251094 5.579642 7.024144 4.254083 0.000000 36 H 8.606782 6.629522 5.416629 4.505782 5.822569 37 H 6.582870 10.696237 7.375469 6.956321 10.033570 38 H 4.568866 12.464628 9.388443 8.837362 11.406358 39 H 2.663615 14.570585 11.724463 11.010626 13.108382 40 H 2.667043 13.135316 11.430806 10.256638 11.029511 41 H 4.586999 10.725040 8.990052 7.847400 8.914870 42 H 10.885325 4.574227 3.829846 4.517607 6.137535 43 H 10.816963 5.148439 2.784121 4.424754 7.181986 36 37 38 39 40 36 H 0.000000 37 H 5.529373 0.000000 38 H 6.592586 2.209891 0.000000 39 H 8.304801 4.652898 2.449317 0.000000 40 H 6.521685 6.307825 4.943704 4.288407 0.000000 41 H 4.095530 4.776707 4.284276 4.943136 2.476075 42 H 2.678932 7.081437 8.471526 10.381586 8.886876 43 H 3.385866 6.143139 7.773462 9.895077 9.165679 41 42 43 41 H 0.000000 42 H 6.528428 0.000000 43 H 6.793423 1.780319 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3366377 0.0584630 0.0557307 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.4822496499 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.4470036705 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-47478.chk" B after Tr= 0.000012 -0.000007 0.000004 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 181. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2958 848. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 181. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3165 986. Error on total polarization charges = 0.00602 SCF Done: E(RPW6B95D3) = -1756.79213802 A.U. after 4 cycles NFock= 4 Conv=0.75D-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 -0.000000563 -0.000000023 -0.000000196 2 9 -0.000001001 0.000001112 0.000000371 3 9 0.000000427 -0.000000147 0.000000009 4 8 -0.000000881 -0.000000070 -0.000000233 5 1 -0.000000871 0.000000228 -0.000000086 6 7 -0.000001312 -0.000000488 -0.000000534 7 7 -0.000000521 -0.000000558 -0.000000381 8 7 -0.000000682 -0.000000575 -0.000000467 9 7 0.000000388 -0.000000028 -0.000000082 10 7 0.000002035 0.000000116 0.000000467 11 6 -0.000000944 -0.000000470 -0.000000458 12 6 -0.000001206 -0.000000522 -0.000000512 13 6 -0.000000361 -0.000000584 -0.000000383 14 6 -0.000000414 -0.000000123 -0.000000053 15 6 -0.000000345 0.000000232 -0.000000010 16 6 -0.000000666 0.000000547 0.000000164 17 6 -0.000000608 0.000000798 0.000000325 18 6 -0.000000205 0.000000793 0.000000369 19 6 0.000000196 0.000000590 0.000000332 20 6 0.000000132 0.000000129 0.000000155 21 6 -0.000000014 -0.000000132 -0.000000017 22 6 0.000000002 -0.000000039 -0.000000148 23 6 -0.000000246 -0.000000125 -0.000000094 24 6 0.000000224 0.000000010 0.000000081 25 6 0.000000611 0.000000028 0.000000151 26 6 0.000000506 -0.000000033 0.000000174 27 6 0.000000884 0.000000048 0.000000215 28 6 0.000001354 0.000000064 0.000000299 29 6 0.000001437 0.000000058 0.000000360 30 6 0.000001069 0.000000102 0.000000271 31 6 0.000001708 0.000000117 0.000000460 32 1 -0.000000911 -0.000000447 -0.000000435 33 1 -0.000001396 -0.000000536 -0.000000594 34 1 -0.000001037 0.000000542 0.000000055 35 1 -0.000000141 0.000001112 0.000000547 36 1 0.000000371 -0.000000206 -0.000000002 37 1 -0.000000441 -0.000000075 -0.000000059 38 1 0.000000173 -0.000000069 0.000000002 39 1 0.000000813 0.000000016 0.000000176 40 1 0.000001802 0.000000103 0.000000439 41 1 0.000001150 0.000000048 0.000000264 42 1 -0.000000021 -0.000000730 -0.000000381 43 1 -0.000000496 -0.000000812 -0.000000561 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002035 RMS 0.000000593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000125 RMS 0.000000024 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 Trust test= 0.00D+00 RLast= 2.94D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 Eigenvalues --- 0.00118 0.00374 0.00562 0.00670 0.01092 Eigenvalues --- 0.01192 0.01448 0.01524 0.01620 0.01842 Eigenvalues --- 0.01854 0.01887 0.01987 0.02093 0.02122 Eigenvalues --- 0.02124 0.02156 0.02182 0.02189 0.02216 Eigenvalues --- 0.02229 0.02235 0.02254 0.02260 0.02309 Eigenvalues --- 0.02316 0.02379 0.02430 0.02508 0.02523 Eigenvalues --- 0.02589 0.03442 0.04340 0.05220 0.05444 Eigenvalues --- 0.05612 0.06220 0.06337 0.07063 0.07480 Eigenvalues --- 0.08066 0.08121 0.09301 0.12795 0.13340 Eigenvalues --- 0.15384 0.15740 0.15838 0.15917 0.15987 Eigenvalues --- 0.16002 0.16007 0.16011 0.16043 0.16127 Eigenvalues --- 0.16250 0.16658 0.19948 0.21680 0.22053 Eigenvalues --- 0.22840 0.23067 0.23343 0.23425 0.23656 Eigenvalues --- 0.23944 0.24360 0.24790 0.24909 0.24939 Eigenvalues --- 0.25208 0.25849 0.25875 0.26305 0.26692 Eigenvalues --- 0.27597 0.31336 0.33003 0.34352 0.34673 Eigenvalues --- 0.34937 0.35396 0.35500 0.35800 0.35862 Eigenvalues --- 0.35884 0.35951 0.35999 0.36098 0.36286 Eigenvalues --- 0.36454 0.36566 0.37041 0.38380 0.39857 Eigenvalues --- 0.40607 0.41202 0.41747 0.42306 0.43012 Eigenvalues --- 0.43751 0.44637 0.45067 0.46122 0.46270 Eigenvalues --- 0.46810 0.47257 0.47452 0.47828 0.49460 Eigenvalues --- 0.49959 0.51695 0.52344 0.52817 0.53536 Eigenvalues --- 0.53623 0.54434 0.54755 0.56347 0.57064 Eigenvalues --- 0.60987 0.67491 1.28703 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 178 177 176 175 174 173 172 171 170 169 RFO step: Lambda=-6.66591668D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.17850229D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002396 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34424 -0.00000 0.00000 -0.00000 -0.00000 3.34424 R2 3.19374 0.00000 0.00000 0.00000 0.00000 3.19374 R3 2.53761 0.00000 0.00000 0.00000 0.00000 2.53761 R4 2.57882 -0.00000 0.00000 0.00000 0.00000 2.57882 R5 1.82276 -0.00000 0.00000 -0.00000 -0.00000 1.82276 R6 2.66387 -0.00000 0.00000 -0.00000 -0.00000 2.66387 R7 2.56532 0.00000 0.00000 0.00000 0.00000 2.56532 R8 2.48643 0.00000 0.00000 -0.00000 -0.00000 2.48643 R9 2.55376 -0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48837 0.00000 0.00000 0.00000 0.00000 2.48837 R11 2.54294 -0.00000 0.00000 0.00000 0.00000 2.54294 R12 2.71707 -0.00000 0.00000 -0.00000 -0.00000 2.71707 R13 2.52435 -0.00000 0.00000 0.00000 0.00000 2.52435 R14 2.53347 0.00000 0.00000 0.00000 0.00000 2.53347 R15 2.18966 -0.00000 0.00000 -0.00000 -0.00000 2.18966 R16 2.03527 0.00000 0.00000 -0.00000 -0.00000 2.03527 R17 2.03345 -0.00000 0.00000 -0.00000 -0.00000 2.03345 R18 2.91675 0.00000 0.00000 0.00000 0.00000 2.91675 R19 2.04768 -0.00000 0.00000 -0.00000 -0.00000 2.04768 R20 2.05702 -0.00000 0.00000 -0.00000 -0.00000 2.05702 R21 2.95420 0.00000 0.00000 0.00000 0.00000 2.95420 R22 2.77511 -0.00000 0.00000 -0.00000 -0.00000 2.77511 R23 2.63483 -0.00000 0.00000 -0.00000 -0.00000 2.63483 R24 2.62753 -0.00000 0.00000 -0.00000 -0.00000 2.62753 R25 2.61390 -0.00000 0.00000 0.00000 0.00000 2.61390 R26 2.03921 -0.00000 0.00000 -0.00000 -0.00000 2.03921 R27 2.63618 0.00000 0.00000 -0.00000 -0.00000 2.63618 R28 2.59433 0.00000 0.00000 0.00000 0.00000 2.59433 R29 2.04946 0.00000 0.00000 0.00000 0.00000 2.04946 R30 2.57046 0.00000 0.00000 0.00000 0.00000 2.57046 R31 2.61316 -0.00000 0.00000 -0.00000 -0.00000 2.61316 R32 2.04186 -0.00000 0.00000 -0.00000 -0.00000 2.04186 R33 2.63261 0.00000 0.00000 0.00000 0.00000 2.63261 R34 2.03518 0.00000 0.00000 0.00000 0.00000 2.03518 R35 2.77465 0.00000 0.00000 0.00000 0.00000 2.77465 R36 2.64018 0.00000 0.00000 0.00000 0.00000 2.64018 R37 2.64122 0.00000 0.00000 0.00000 0.00000 2.64122 R38 2.61167 -0.00000 0.00000 0.00000 0.00000 2.61167 R39 2.04217 0.00000 0.00000 0.00000 0.00000 2.04217 R40 2.64088 -0.00000 0.00000 -0.00000 -0.00000 2.64088 R41 2.04100 -0.00000 0.00000 -0.00000 -0.00000 2.04100 R42 2.64127 -0.00000 0.00000 0.00000 0.00000 2.64127 R43 2.69881 0.00000 0.00000 0.00000 0.00000 2.69881 R44 2.61109 -0.00000 0.00000 -0.00000 -0.00000 2.61109 R45 2.04124 -0.00000 0.00000 -0.00000 -0.00000 2.04124 R46 2.04053 0.00000 0.00000 0.00000 0.00000 2.04053 A1 1.55286 0.00000 0.00000 0.00000 0.00000 1.55286 A2 1.89948 0.00000 0.00000 0.00000 0.00000 1.89948 A3 1.78828 -0.00000 0.00000 0.00000 0.00000 1.78828 A4 1.78391 0.00000 0.00000 -0.00000 -0.00000 1.78391 A5 1.91521 0.00000 0.00000 0.00000 0.00000 1.91521 A6 2.10281 0.00000 0.00000 -0.00000 -0.00000 2.10281 A7 2.25650 -0.00000 0.00000 -0.00000 -0.00000 2.25650 A8 1.95894 0.00000 0.00000 -0.00000 -0.00000 1.95894 A9 2.01197 -0.00000 0.00000 -0.00000 -0.00000 2.01197 A10 2.15007 0.00000 0.00000 0.00000 0.00000 2.15007 A11 2.12112 0.00000 0.00000 -0.00000 -0.00000 2.12112 A12 1.92524 0.00000 0.00000 -0.00000 -0.00000 1.92524 A13 2.21875 -0.00000 0.00000 -0.00000 -0.00000 2.21875 A14 2.13919 0.00000 0.00000 0.00000 0.00000 2.13919 A15 1.93450 -0.00000 0.00000 -0.00000 -0.00000 1.93450 A16 1.87756 0.00000 0.00000 0.00000 0.00000 1.87756 A17 1.91910 -0.00000 0.00000 -0.00000 -0.00000 1.91910 A18 1.92570 0.00000 0.00000 -0.00000 -0.00000 1.92570 A19 1.88581 0.00000 0.00000 -0.00000 -0.00000 1.88581 A20 1.92151 -0.00000 0.00000 0.00000 0.00000 1.92151 A21 1.83263 -0.00000 0.00000 -0.00000 -0.00000 1.83263 A22 1.94308 0.00000 0.00000 -0.00000 -0.00000 1.94308 A23 1.95931 0.00000 0.00000 0.00000 0.00000 1.95931 A24 1.91532 -0.00000 0.00000 -0.00000 -0.00000 1.91532 A25 1.97051 0.00000 0.00000 -0.00000 -0.00000 1.97051 A26 1.84494 -0.00000 0.00000 0.00000 0.00000 1.84494 A27 2.09276 0.00000 0.00000 -0.00000 -0.00000 2.09276 A28 2.11351 -0.00000 0.00000 0.00000 0.00000 2.11351 A29 2.07288 0.00000 0.00000 0.00000 0.00000 2.07288 A30 2.07531 0.00000 0.00000 -0.00000 -0.00000 2.07531 A31 2.13493 0.00000 0.00000 0.00000 0.00000 2.13493 A32 2.07045 -0.00000 0.00000 -0.00000 -0.00000 2.07045 A33 2.06678 0.00000 0.00000 -0.00000 -0.00000 2.06678 A34 2.08972 -0.00000 0.00000 -0.00000 -0.00000 2.08972 A35 2.12474 0.00000 0.00000 0.00000 0.00000 2.12474 A36 2.05626 -0.00000 0.00000 -0.00000 -0.00000 2.05626 A37 2.07205 0.00000 0.00000 0.00000 0.00000 2.07205 A38 2.15264 -0.00000 0.00000 -0.00000 -0.00000 2.15264 A39 2.11738 -0.00000 0.00000 -0.00000 -0.00000 2.11738 A40 2.05698 -0.00000 0.00000 0.00000 0.00000 2.05698 A41 2.11133 -0.00000 0.00000 -0.00000 -0.00000 2.11133 A42 2.11337 0.00000 0.00000 0.00000 0.00000 2.11337 A43 2.22921 0.00000 0.00000 0.00000 0.00000 2.22921 A44 2.04357 -0.00000 0.00000 -0.00000 -0.00000 2.04357 A45 2.01020 -0.00000 0.00000 -0.00000 -0.00000 2.01020 A46 1.96628 0.00000 0.00000 -0.00000 -0.00000 1.96628 A47 2.19193 0.00000 0.00000 0.00000 0.00000 2.19193 A48 2.12377 -0.00000 0.00000 -0.00000 -0.00000 2.12377 A49 1.94758 -0.00000 0.00000 -0.00000 -0.00000 1.94757 A50 2.10236 0.00000 0.00000 0.00000 0.00000 2.10236 A51 2.23321 0.00000 0.00000 -0.00000 -0.00000 2.23321 A52 1.99908 -0.00000 0.00000 0.00000 0.00000 1.99908 A53 2.09328 0.00000 0.00000 0.00000 0.00000 2.09328 A54 2.19076 0.00000 0.00000 -0.00000 -0.00000 2.19076 A55 2.12246 0.00000 0.00000 -0.00000 -0.00000 2.12246 A56 2.08037 0.00000 0.00000 0.00000 0.00000 2.08037 A57 2.08036 -0.00000 0.00000 0.00000 0.00000 2.08036 A58 2.10554 -0.00000 0.00000 -0.00000 -0.00000 2.10554 A59 2.10442 -0.00000 0.00000 -0.00000 -0.00000 2.10442 A60 2.07321 0.00000 0.00000 0.00000 0.00000 2.07321 A61 2.08986 0.00000 0.00000 -0.00000 -0.00000 2.08986 A62 2.10170 -0.00000 0.00000 0.00000 0.00000 2.10170 A63 2.09162 0.00000 0.00000 0.00000 0.00000 2.09162 A64 2.09527 0.00000 0.00000 0.00000 0.00000 2.09527 A65 2.09238 -0.00000 0.00000 -0.00000 -0.00000 2.09238 A66 2.09554 -0.00000 0.00000 -0.00000 -0.00000 2.09554 A67 2.09022 0.00000 0.00000 0.00000 0.00000 2.09022 A68 2.09117 -0.00000 0.00000 -0.00000 -0.00000 2.09117 A69 2.10179 -0.00000 0.00000 -0.00000 -0.00000 2.10179 A70 2.10512 -0.00000 0.00000 -0.00000 -0.00000 2.10512 A71 2.07568 -0.00000 0.00000 0.00000 0.00000 2.07568 A72 2.10239 0.00000 0.00000 0.00000 0.00000 2.10239 A73 3.14039 -0.00000 0.00000 -0.00000 -0.00000 3.14039 A74 3.14133 0.00000 0.00000 -0.00000 -0.00000 3.14133 D1 -0.00331 -0.00000 0.00000 -0.00000 -0.00000 -0.00331 D2 3.08612 -0.00000 0.00000 -0.00000 -0.00000 3.08612 D3 -0.00231 0.00000 0.00000 -0.00000 -0.00000 -0.00231 D4 3.13036 0.00000 0.00000 -0.00000 -0.00000 3.13036 D5 -2.86312 0.00000 0.00000 0.00000 0.00000 -2.86311 D6 -0.79163 0.00000 0.00000 0.00000 0.00000 -0.79163 D7 1.27285 0.00000 0.00000 0.00000 0.00000 1.27286 D8 0.00408 0.00000 0.00000 0.00000 0.00000 0.00409 D9 3.13865 0.00000 0.00000 0.00000 0.00000 3.13865 D10 -0.01312 -0.00000 0.00000 -0.00000 -0.00000 -0.01312 D11 3.13016 -0.00000 0.00000 -0.00000 -0.00000 3.13016 D12 -0.01427 -0.00000 0.00000 -0.00000 -0.00000 -0.01427 D13 -3.02741 0.00000 0.00000 0.00000 0.00000 -3.02741 D14 0.00631 -0.00000 0.00000 -0.00000 -0.00000 0.00631 D15 -3.12838 0.00000 0.00000 0.00000 0.00000 -3.12838 D16 0.01816 0.00000 0.00000 0.00000 0.00000 0.01816 D17 -3.12503 0.00000 0.00000 -0.00000 -0.00000 -3.12503 D18 3.01664 0.00000 0.00000 -0.00000 -0.00000 3.01664 D19 -0.12655 -0.00000 0.00000 -0.00000 -0.00000 -0.12655 D20 1.74106 0.00000 0.00000 -0.00000 -0.00000 1.74106 D21 -0.36561 -0.00000 0.00000 -0.00000 -0.00000 -0.36561 D22 -2.45820 0.00000 0.00000 -0.00000 -0.00000 -2.45820 D23 -1.24411 0.00000 0.00000 0.00000 0.00000 -1.24411 D24 2.93240 -0.00000 0.00000 0.00000 0.00000 2.93240 D25 0.83981 0.00000 0.00000 0.00000 0.00000 0.83981 D26 0.00822 0.00000 0.00000 0.00000 0.00000 0.00822 D27 -3.08352 0.00000 0.00000 0.00000 0.00000 -3.08352 D28 -0.01022 -0.00000 0.00000 -0.00000 -0.00000 -0.01022 D29 -3.14069 -0.00000 0.00000 0.00000 0.00000 -3.14069 D30 1.21083 -0.00000 0.00000 -0.00000 -0.00000 1.21083 D31 -0.87924 -0.00000 0.00000 -0.00000 -0.00000 -0.87924 D32 -2.93236 -0.00000 0.00000 -0.00000 -0.00000 -2.93236 D33 -2.99446 -0.00000 0.00000 -0.00000 -0.00000 -2.99446 D34 1.19865 0.00000 0.00000 -0.00000 -0.00000 1.19865 D35 -0.85447 0.00000 0.00000 -0.00000 -0.00000 -0.85447 D36 -0.89297 -0.00000 0.00000 -0.00000 -0.00000 -0.89297 D37 -2.98304 0.00000 0.00000 -0.00000 -0.00000 -2.98304 D38 1.24702 0.00000 0.00000 -0.00000 -0.00000 1.24702 D39 -0.07081 0.00000 0.00000 -0.00000 -0.00000 -0.07081 D40 -3.11477 0.00000 0.00000 -0.00000 -0.00000 -3.11477 D41 1.95042 -0.00000 0.00000 -0.00000 -0.00000 1.95042 D42 -1.09354 -0.00000 0.00000 -0.00000 -0.00000 -1.09354 D43 -2.20289 -0.00000 0.00000 -0.00000 -0.00000 -2.20289 D44 1.03634 -0.00000 0.00000 -0.00000 -0.00000 1.03634 D45 0.08882 0.00000 0.00000 0.00000 0.00000 0.08882 D46 -3.02962 0.00000 0.00000 0.00000 0.00000 -3.02962 D47 -1.97871 0.00000 0.00000 0.00000 0.00000 -1.97870 D48 1.18604 0.00000 0.00000 0.00000 0.00000 1.18604 D49 2.21045 0.00000 0.00000 0.00000 0.00000 2.21045 D50 -0.90800 0.00000 0.00000 0.00000 0.00000 -0.90800 D51 -3.07612 0.00000 0.00000 0.00000 0.00000 -3.07612 D52 -0.01163 0.00000 0.00000 -0.00000 -0.00000 -0.01163 D53 -0.02989 0.00000 0.00000 0.00000 0.00000 -0.02989 D54 3.03459 -0.00000 0.00000 -0.00000 -0.00000 3.03459 D55 0.05172 -0.00000 0.00000 -0.00000 -0.00000 0.05172 D56 3.13505 -0.00000 0.00000 -0.00000 -0.00000 3.13505 D57 -2.99332 -0.00000 0.00000 -0.00000 -0.00000 -2.99332 D58 0.09000 -0.00000 0.00000 -0.00000 -0.00000 0.09000 D59 3.13999 -0.00000 0.00000 -0.00000 -0.00000 3.13999 D60 -0.06866 -0.00000 0.00000 0.00000 0.00000 -0.06866 D61 0.07263 0.00000 0.00000 0.00000 0.00000 0.07263 D62 -3.13603 0.00000 0.00000 0.00000 0.00000 -3.13603 D63 -3.10264 -0.00000 0.00000 -0.00000 -0.00000 -3.10264 D64 0.10828 0.00000 0.00000 -0.00000 -0.00000 0.10828 D65 0.10687 -0.00000 0.00000 -0.00000 -0.00000 0.10687 D66 -2.96539 -0.00000 0.00000 -0.00000 -0.00000 -2.96539 D67 -0.04617 0.00000 0.00000 0.00000 0.00000 -0.04617 D68 3.02264 0.00000 0.00000 0.00000 0.00000 3.02264 D69 3.03001 0.00000 0.00000 -0.00000 -0.00000 3.03001 D70 -0.05150 0.00000 0.00000 0.00000 0.00000 -0.05150 D71 0.09394 0.00000 0.00000 0.00000 0.00000 0.09394 D72 -3.10423 0.00000 0.00000 -0.00000 -0.00000 -3.10423 D73 -3.07043 0.00000 0.00000 0.00000 0.00000 -3.07043 D74 0.01459 0.00000 0.00000 -0.00000 -0.00000 0.01459 D75 0.00762 -0.00000 0.00000 0.00000 0.00000 0.00763 D76 3.13738 -0.00000 0.00000 -0.00000 -0.00000 3.13737 D77 -3.12421 0.00000 0.00000 0.00000 0.00000 -3.12421 D78 0.00554 0.00000 0.00000 0.00000 0.00000 0.00554 D79 -3.06107 0.00000 0.00000 0.00004 0.00004 -3.06104 D80 0.08037 0.00000 0.00000 0.00004 0.00004 0.08040 D81 0.09295 0.00000 0.00000 0.00004 0.00004 0.09299 D82 -3.04880 0.00000 0.00000 0.00004 0.00004 -3.04876 D83 -3.13844 -0.00000 0.00000 0.00000 0.00000 -3.13844 D84 0.01037 0.00000 0.00000 0.00000 0.00000 0.01038 D85 0.00330 -0.00000 0.00000 0.00000 0.00000 0.00331 D86 -3.13107 0.00000 0.00000 0.00000 0.00000 -3.13106 D87 3.13867 -0.00000 0.00000 -0.00000 -0.00000 3.13867 D88 -0.00176 0.00000 0.00000 -0.00000 -0.00000 -0.00176 D89 -0.00307 -0.00000 0.00000 -0.00000 -0.00000 -0.00307 D90 3.13969 0.00000 0.00000 -0.00000 -0.00000 3.13968 D91 -0.00119 0.00000 0.00000 -0.00000 -0.00000 -0.00119 D92 -3.14033 0.00000 0.00000 0.00000 0.00000 -3.14033 D93 3.13331 0.00000 0.00000 -0.00000 -0.00000 3.13330 D94 -0.00583 -0.00000 0.00000 -0.00000 -0.00000 -0.00583 D95 -0.00119 -0.00000 0.00000 -0.00000 -0.00000 -0.00119 D96 3.14154 -0.00000 0.00000 -0.00000 -0.00000 3.14154 D97 3.13796 -0.00000 0.00000 -0.00000 -0.00000 3.13796 D98 -0.00250 -0.00000 0.00000 -0.00000 -0.00000 -0.00250 D99 0.00142 -0.00000 0.00000 0.00000 0.00000 0.00142 D100 -3.14100 -0.00000 0.00000 0.00000 0.00000 -3.14100 D101 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D102 -0.00054 -0.00000 0.00000 -0.00000 -0.00000 -0.00054 D103 0.00073 0.00000 0.00000 0.00000 0.00000 0.00073 D104 3.14114 -0.00000 0.00000 0.00000 0.00000 3.14114 D105 -3.14003 0.00000 0.00000 0.00000 0.00000 -3.14003 D106 0.00038 -0.00000 0.00000 0.00000 0.00000 0.00038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000147 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-4.433726D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230412 5.330083 7.763595 2 9 0 -0.203577 7.355448 1.467813 3 9 0 3.054944 10.102379 4.835544 4 8 0 2.795735 5.892481 5.092399 5 1 0 1.848574 5.713666 5.056485 6 7 0 4.825370 6.250003 1.486283 7 7 0 4.794783 8.246437 2.543005 8 7 0 4.713261 7.233233 3.433531 9 7 0 1.924306 7.702738 8.770838 10 7 0 -0.168175 9.200034 15.905343 11 6 0 4.864258 7.603930 1.395709 12 6 0 4.719663 6.055145 2.783237 13 6 0 4.478085 7.503260 4.826040 14 6 0 2.992690 7.285279 5.184377 15 6 0 2.086297 8.055944 4.170264 16 6 0 1.291248 7.347102 3.270548 17 6 0 0.557319 8.048046 2.330700 18 6 0 0.529612 9.442657 2.312419 19 6 0 1.357730 10.111264 3.179560 20 6 0 2.141009 9.441477 4.067298 21 6 0 2.641612 7.810410 6.510102 22 6 0 2.259314 7.094468 7.629692 23 6 0 1.765540 5.490817 9.380486 24 6 0 1.654978 6.829082 9.751420 25 6 0 1.266451 7.316553 11.080809 26 6 0 1.070496 6.442320 12.152852 27 6 0 0.701274 6.922708 13.394996 28 6 0 0.523252 8.296110 13.582260 29 6 0 0.719677 9.179043 12.516702 30 6 0 1.088471 8.688655 11.278687 31 6 0 0.141666 8.795876 14.864535 32 1 0 4.952245 8.129946 0.460010 33 1 0 4.647773 5.110987 3.294408 34 1 0 1.281007 6.268631 3.235133 35 1 0 -0.185306 9.941280 1.667080 36 1 0 2.660968 8.883475 6.635187 37 1 0 1.585614 4.618595 9.986064 38 1 0 1.211477 5.378272 12.027277 39 1 0 0.551872 6.243781 14.221582 40 1 0 0.581566 10.239926 12.665825 41 1 0 1.242789 9.360570 10.447612 42 1 0 4.763428 8.531811 5.012637 43 1 0 5.075295 6.832083 5.440656 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.047218 0.000000 3 F 5.659342 5.431870 0.000000 4 O 2.787682 4.926842 4.225684 0.000000 5 H 2.760685 4.448072 4.556857 0.964561 0.000000 6 N 6.854539 5.149045 5.403032 4.153470 4.679243 7 N 6.506588 5.189750 3.424514 4.004586 4.627382 8 N 5.341908 5.296630 3.598284 2.868164 3.626224 9 N 2.595714 7.614636 4.745857 4.191340 4.214091 10 N 9.328333 14.554932 11.564739 11.689501 11.572370 11 C 7.256549 5.074436 4.620424 4.568737 5.105755 12 C 5.614806 5.259223 4.833565 3.010014 3.677963 13 C 4.289984 5.763463 2.963248 2.344325 3.189057 14 C 3.325090 4.902438 2.839298 1.409658 1.948159 15 C 4.512551 3.610743 2.359825 2.456462 2.515585 16 C 5.013768 2.341886 3.626484 2.774625 2.483606 17 C 6.301025 1.342844 4.090558 4.157397 3.813998 18 C 7.037137 2.367988 3.630247 5.046518 4.814035 19 C 6.680916 3.600317 2.371265 4.850251 4.806521 20 C 5.529391 4.075037 1.364651 3.751648 3.867891 21 C 2.809333 5.807476 2.868468 2.389997 2.671749 22 C 1.769695 6.640987 4.181844 2.858387 2.949019 23 C 1.690052 8.364489 6.601937 4.428355 4.330536 24 C 2.555302 8.505847 6.069614 4.887231 4.829497 25 C 3.984870 9.724824 7.068442 6.342534 6.261037 26 C 4.674190 10.799405 8.418852 7.288949 7.175985 27 C 6.048752 11.969283 9.429438 8.624457 8.503461 28 C 6.750450 12.172632 9.283163 9.111495 9.006349 29 C 6.299908 11.236364 8.081226 8.380441 8.302896 30 C 4.993987 9.984994 6.883294 7.000250 6.938596 31 C 8.172999 13.478360 10.524961 10.534155 10.421679 32 H 8.281906 5.310180 5.160962 5.578155 6.049691 33 H 5.085791 5.648863 5.461337 2.696952 3.362090 34 H 4.721145 2.551192 4.517277 2.425969 1.986818 35 H 8.016629 2.593563 4.534792 6.083765 5.787700 36 H 3.753036 6.102643 2.208995 3.368145 3.633177 37 H 2.421021 9.124263 7.665421 5.199532 5.056587 38 H 4.384009 10.835769 8.799806 7.132098 7.007875 39 H 6.734830 12.824396 10.452361 9.407461 9.271540 40 H 7.131416 11.590174 8.212784 9.008862 8.943958 41 H 4.942082 9.313930 5.943862 6.566399 6.536905 42 H 4.922906 6.214560 2.327437 3.293059 4.054656 43 H 3.968049 6.627510 3.891377 2.490086 3.436593 6 7 8 9 10 6 N 0.000000 7 N 2.259058 0.000000 8 N 2.184281 1.351394 0.000000 9 N 7.974418 6.879037 6.040327 0.000000 10 N 15.541797 14.286091 13.536721 7.584295 0.000000 11 C 1.357510 1.316787 2.076760 7.940126 15.440285 12 C 1.315764 2.205701 1.345666 6.810282 14.351687 13 C 3.584025 2.421747 1.437812 4.703510 12.133331 14 C 4.255163 3.338894 2.455308 3.765424 11.340038 15 C 4.238832 3.165464 2.849662 4.616955 12.004318 16 C 4.108192 3.689563 3.427784 5.548011 12.853066 17 C 4.707681 4.247415 4.376302 6.592668 13.642740 18 C 5.415633 4.435741 4.862239 6.832544 13.612984 19 C 5.459034 3.961832 4.427996 6.114278 12.849291 20 C 4.904379 3.285439 3.448838 5.019308 12.063578 21 C 5.695825 4.534769 3.753685 2.374247 9.904368 22 C 6.711128 5.799140 4.863011 1.335828 8.877641 23 C 8.500433 7.970001 6.862314 2.299885 7.750567 24 C 8.871257 7.989275 7.030800 1.340654 6.842227 25 C 10.288749 9.284821 8.388581 2.432669 5.374177 26 C 11.309808 10.462998 9.482713 3.708863 4.818763 27 C 12.620545 11.673680 10.743522 4.846349 3.499141 28 C 13.000285 11.836959 11.030983 5.046268 2.586864 29 C 12.128732 10.814384 10.111325 4.202631 3.503085 30 C 10.761162 9.499708 8.763779 2.821340 4.821474 31 C 14.401256 13.182317 12.410043 6.442507 1.158718 32 H 2.145581 2.092183 3.114969 8.855551 16.307118 33 H 2.144345 3.227579 2.127810 6.642720 14.104940 34 H 3.952383 4.091135 3.570741 5.754523 13.085392 35 H 6.226162 5.333013 5.869398 7.741119 14.257555 36 H 6.175032 4.658856 4.145577 2.549081 9.697425 37 H 9.241417 8.880267 7.717136 3.332180 7.687862 38 H 11.177329 10.536502 9.463395 4.063947 5.616822 39 H 13.433192 12.585789 11.605094 5.807128 3.477492 40 H 12.606010 11.144357 10.552078 4.838511 3.483958 41 H 10.139819 8.737321 8.109690 2.454474 5.639452 42 H 4.200672 2.486263 2.045090 4.782473 11.975737 43 H 4.004790 3.236583 2.078591 4.666570 11.941978 11 12 13 14 15 11 C 0.000000 12 C 2.084437 0.000000 13 C 3.453467 2.515639 0.000000 14 C 4.237725 3.203301 1.543477 0.000000 15 C 3.952156 3.586315 2.540896 1.563297 0.000000 16 C 4.043189 3.696032 3.549630 2.561536 1.394291 17 C 4.429579 4.636977 4.679308 3.828358 2.392036 18 C 4.796919 5.408645 5.066556 4.355362 2.792459 19 C 4.665253 5.283159 4.387390 3.831263 2.395129 20 C 4.234389 4.445842 3.129584 2.573405 1.390430 21 C 5.580305 4.613976 2.510585 1.468524 2.417333 22 C 6.775531 5.533681 3.598683 2.560041 3.594720 23 C 8.821789 7.250448 5.670168 4.725814 5.816285 24 C 8.984306 7.651591 5.716976 4.780739 5.730665 25 C 10.335761 9.075545 7.033604 6.144004 6.998176 26 C 11.465518 10.062605 8.149812 7.277709 8.207152 27 C 12.719174 11.380226 9.382343 8.532075 9.396712 28 C 12.955132 11.800452 9.640576 8.811602 9.543922 29 C 11.972260 10.977202 8.722394 7.906701 8.531824 30 C 10.635151 9.606956 7.384531 6.537287 7.205946 31 C 14.322460 13.207097 11.011211 10.203709 10.894792 32 H 1.077018 3.123504 4.436190 5.183914 4.688829 33 H 3.141129 1.076057 2.845640 3.322474 4.000132 34 H 4.243370 3.474786 3.778440 2.786214 2.171969 35 H 5.570902 6.356617 6.137605 5.433727 3.870479 36 H 5.826135 5.203383 2.912030 2.183831 2.662874 37 H 9.667260 7.985402 6.581301 5.669855 6.774184 38 H 11.459782 9.910489 8.188047 7.323570 8.346729 39 H 13.599621 12.175458 10.260489 9.418778 10.327990 40 H 12.341208 11.502251 9.172482 8.397351 8.899918 41 H 9.906450 9.041965 6.746763 5.922046 6.466734 42 H 3.735410 3.332568 1.083584 2.172291 2.846590 43 H 4.123334 2.791412 1.088527 2.146697 3.470712 16 17 18 19 20 16 C 0.000000 17 C 1.383217 0.000000 18 C 2.426819 1.395005 0.000000 19 C 2.766458 2.370251 1.372862 0.000000 20 C 2.396520 2.732306 2.382478 1.360228 0.000000 21 C 3.540176 4.676340 4.974466 4.246739 2.979643 22 C 4.472484 5.646718 6.064590 5.451383 4.267680 23 C 6.403288 7.595967 8.191589 7.743792 6.631640 24 C 6.511708 7.599856 7.964668 7.351898 6.274557 25 C 7.810360 8.809220 9.052508 8.381436 7.380344 26 C 8.930996 9.965761 10.301878 9.698640 8.690059 27 C 10.150499 11.122310 11.366755 10.721612 9.768469 28 C 10.383729 11.254346 11.328014 10.592794 9.719233 29 C 9.443203 10.249886 10.209457 9.405231 8.572134 30 C 8.122265 8.986601 9.015254 8.227525 7.326575 31 C 11.740571 12.563003 12.574753 11.821492 10.999749 32 H 4.681331 4.777192 4.971349 4.923628 4.757698 33 H 4.033242 5.127072 6.056973 5.986680 5.063040 34 H 1.079101 2.123215 3.389754 3.843801 3.391025 35 H 3.388375 2.139210 1.084526 2.167361 3.379733 36 H 3.944283 4.863322 4.851978 3.891947 2.678764 37 H 7.254623 8.451221 9.125323 8.749276 7.655092 38 H 8.975687 10.078652 10.552849 10.035173 8.985261 39 H 11.031280 12.026990 12.331320 11.727449 10.763832 40 H 9.856130 10.565024 10.384187 9.518834 8.775194 41 H 7.454304 8.250870 8.166806 7.307621 6.443737 42 H 4.061335 5.011803 5.103530 4.177753 2.932276 43 H 4.392451 5.618052 6.104441 5.448474 4.159938 21 22 23 24 25 21 C 0.000000 22 C 1.382825 0.000000 23 C 3.793036 2.425034 0.000000 24 C 3.527406 2.222022 1.393115 0.000000 25 C 4.798575 3.597959 2.544307 1.468283 0.000000 26 C 6.015040 4.722030 3.012384 2.501616 1.397126 27 C 7.207961 5.974590 4.393093 3.767488 2.414540 28 C 7.398565 6.315926 5.202677 4.255386 2.787317 29 C 6.453390 5.531619 4.953049 3.747518 2.414461 30 C 5.091460 4.150599 3.779915 2.472142 1.397675 31 C 8.775957 7.728012 6.605692 5.683514 4.215462 32 H 6.484191 7.728417 9.833361 9.944572 11.271559 33 H 4.653198 5.332319 6.744767 7.321317 8.770741 34 H 3.867008 4.577253 6.213303 6.551027 7.915364 35 H 5.998912 7.045087 9.116418 8.856014 9.880035 36 H 1.080504 2.085884 4.455175 3.865676 4.915635 37 H 4.835817 3.483720 1.076972 2.223988 2.929047 38 H 6.196757 4.835499 2.706502 2.735155 2.157721 39 H 8.141760 6.862364 5.047391 4.641311 3.394985 40 H 6.931036 6.170201 5.894852 4.613006 3.395210 41 H 4.456870 3.756224 4.048088 2.657634 2.139978 42 H 2.695353 3.896860 6.108444 5.917585 7.108334 43 H 2.832605 3.576377 5.317493 5.502841 6.822999 26 27 28 29 30 26 C 0.000000 27 C 1.382035 0.000000 28 C 2.404001 1.397495 0.000000 29 C 2.783004 2.421319 1.397700 0.000000 30 C 2.410499 2.783389 2.404165 1.381727 0.000000 31 C 3.708796 2.445702 1.428146 2.448107 3.710288 32 H 12.435378 13.669018 13.850524 12.821040 11.501508 33 H 9.645797 10.994502 11.532414 10.818028 9.445478 34 H 8.921895 10.197389 10.571088 9.743363 8.401926 35 H 11.125250 12.142563 12.049073 10.913951 9.776226 36 H 6.239669 7.306164 7.292232 6.200661 4.906404 37 H 2.878593 4.208541 5.252177 5.286934 4.299235 38 H 1.080668 2.125146 3.377189 3.863582 3.396197 39 H 2.141969 1.080049 2.149792 3.398608 3.863415 40 H 3.863159 3.398522 2.149807 1.080178 2.141855 41 H 3.384334 3.863093 3.387746 2.141900 1.079801 42 H 8.305805 9.452739 9.564156 8.548791 7.265900 43 H 7.825849 9.078095 9.441937 8.634237 7.309188 31 32 33 34 35 31 C 0.000000 32 H 15.201166 0.000000 33 H 12.951882 4.152184 0.000000 34 H 11.955252 4.964251 3.560725 0.000000 35 H 13.251101 5.579640 7.024143 4.254083 0.000000 36 H 8.606783 6.629522 5.416629 4.505782 5.822570 37 H 6.582868 10.696237 7.375468 6.956326 10.033575 38 H 4.568867 12.464619 9.388428 8.837385 11.406390 39 H 2.663615 14.570578 11.724451 11.010646 13.108412 40 H 2.667043 13.135325 11.430814 10.256625 11.029491 41 H 4.586999 10.725049 8.990062 7.847382 8.914843 42 H 10.885325 4.574227 3.829846 4.517606 6.137535 43 H 10.816962 5.148439 2.784121 4.424753 7.181986 36 37 38 39 40 36 H 0.000000 37 H 5.529373 0.000000 38 H 6.592580 2.209896 0.000000 39 H 8.304797 4.652899 2.449318 0.000000 40 H 6.521692 6.307820 4.943704 4.288407 0.000000 41 H 4.095538 4.776703 4.284276 4.943136 2.476075 42 H 2.678932 7.081436 8.471502 10.381568 8.886896 43 H 3.385866 6.143137 7.773431 9.895055 9.165700 41 42 43 41 H 0.000000 42 H 6.528453 0.000000 43 H 6.793450 1.780319 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3366379 0.0584630 0.0557306 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.4821943571 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.4469483767 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-47478.chk" B after Tr= -0.000034 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= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 591. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 2313 1460. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 733. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 1759 1274. Error on total polarization charges = 0.00602 SCF Done: E(RPW6B95D3) = -1756.79213802 A.U. after 5 cycles NFock= 5 Conv=0.50D-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 -0.000000584 -0.000000131 -0.000000182 2 9 -0.000000984 0.000001123 0.000000386 3 9 0.000000482 -0.000000140 0.000000037 4 8 -0.000000817 -0.000000097 -0.000000187 5 1 -0.000000937 0.000000215 -0.000000047 6 7 -0.000001415 -0.000000475 -0.000000573 7 7 -0.000000535 -0.000000557 -0.000000413 8 7 -0.000000737 -0.000000557 -0.000000460 9 7 0.000000321 -0.000000054 0.000000123 10 7 0.000002016 0.000000142 0.000000527 11 6 -0.000000861 -0.000000463 -0.000000440 12 6 -0.000001104 -0.000000532 -0.000000522 13 6 -0.000000415 -0.000000613 -0.000000404 14 6 -0.000000355 -0.000000102 -0.000000242 15 6 -0.000000297 0.000000179 0.000000091 16 6 -0.000000686 0.000000526 0.000000114 17 6 -0.000000628 0.000000861 0.000000285 18 6 -0.000000159 0.000000873 0.000000449 19 6 0.000000144 0.000000413 0.000000268 20 6 0.000000067 0.000000238 0.000000089 21 6 0.000000018 -0.000000126 -0.000000155 22 6 -0.000000077 -0.000000126 0.000000091 23 6 -0.000000242 0.000000022 -0.000000072 24 6 0.000000241 -0.000000050 0.000000029 25 6 0.000000615 -0.000000010 0.000000116 26 6 0.000000533 0.000000003 0.000000044 27 6 0.000000868 0.000000022 0.000000195 28 6 0.000001342 0.000000070 0.000000336 29 6 0.000001457 0.000000090 0.000000359 30 6 0.000001098 -0.000000003 0.000000232 31 6 0.000001733 0.000000088 0.000000397 32 1 -0.000000918 -0.000000452 -0.000000435 33 1 -0.000001390 -0.000000550 -0.000000581 34 1 -0.000001044 0.000000519 0.000000059 35 1 -0.000000128 0.000001084 0.000000567 36 1 0.000000355 -0.000000088 0.000000015 37 1 -0.000000411 -0.000000000 -0.000000132 38 1 0.000000146 -0.000000033 0.000000011 39 1 0.000000795 0.000000010 0.000000183 40 1 0.000001816 0.000000121 0.000000450 41 1 0.000001167 0.000000055 0.000000281 42 1 -0.000000017 -0.000000664 -0.000000367 43 1 -0.000000473 -0.000000833 -0.000000523 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002016 RMS 0.000000594 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 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= -5.18D-11 DEPred=-4.43D-12 R= 1.17D+01 Trust test= 1.17D+01 RLast= 7.93D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 Eigenvalues --- 0.00118 0.00374 0.00562 0.00670 0.01092 Eigenvalues --- 0.01192 0.01448 0.01524 0.01620 0.01842 Eigenvalues --- 0.01854 0.01887 0.01987 0.02093 0.02122 Eigenvalues --- 0.02124 0.02156 0.02182 0.02189 0.02216 Eigenvalues --- 0.02229 0.02235 0.02254 0.02260 0.02309 Eigenvalues --- 0.02316 0.02379 0.02430 0.02508 0.02523 Eigenvalues --- 0.02589 0.03442 0.04340 0.05220 0.05444 Eigenvalues --- 0.05612 0.06220 0.06337 0.07063 0.07480 Eigenvalues --- 0.08066 0.08121 0.09301 0.12795 0.13340 Eigenvalues --- 0.15384 0.15740 0.15838 0.15917 0.15987 Eigenvalues --- 0.16002 0.16007 0.16011 0.16043 0.16127 Eigenvalues --- 0.16250 0.16658 0.19948 0.21680 0.22053 Eigenvalues --- 0.22840 0.23067 0.23343 0.23425 0.23656 Eigenvalues --- 0.23944 0.24360 0.24790 0.24909 0.24939 Eigenvalues --- 0.25208 0.25849 0.25875 0.26305 0.26692 Eigenvalues --- 0.27597 0.31336 0.33003 0.34352 0.34673 Eigenvalues --- 0.34937 0.35396 0.35500 0.35800 0.35862 Eigenvalues --- 0.35884 0.35951 0.35999 0.36098 0.36286 Eigenvalues --- 0.36454 0.36566 0.37041 0.38380 0.39857 Eigenvalues --- 0.40607 0.41202 0.41747 0.42306 0.43012 Eigenvalues --- 0.43751 0.44637 0.45067 0.46122 0.46270 Eigenvalues --- 0.46810 0.47257 0.47452 0.47828 0.49460 Eigenvalues --- 0.49959 0.51695 0.52344 0.52817 0.53536 Eigenvalues --- 0.53623 0.54434 0.54755 0.56347 0.57064 Eigenvalues --- 0.60987 0.67491 1.28703 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 179 178 177 176 175 174 173 172 171 170 RFO step: Lambda=-7.57977572D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.17850229D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002558 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34424 0.00000 0.00000 0.00000 0.00000 3.34424 R2 3.19374 -0.00000 0.00000 -0.00000 -0.00000 3.19374 R3 2.53761 -0.00000 0.00000 -0.00000 -0.00000 2.53761 R4 2.57882 0.00000 0.00000 0.00000 0.00000 2.57882 R5 1.82276 0.00000 0.00000 0.00000 0.00000 1.82276 R6 2.66387 0.00000 0.00000 0.00000 0.00000 2.66387 R7 2.56532 0.00000 0.00000 0.00000 0.00000 2.56532 R8 2.48643 0.00000 0.00000 0.00000 0.00000 2.48643 R9 2.55376 0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48837 -0.00000 0.00000 -0.00000 -0.00000 2.48837 R11 2.54294 0.00000 0.00000 -0.00000 -0.00000 2.54294 R12 2.71707 0.00000 0.00000 0.00000 0.00000 2.71707 R13 2.52435 0.00000 0.00000 -0.00000 -0.00000 2.52435 R14 2.53347 -0.00000 0.00000 0.00000 0.00000 2.53347 R15 2.18966 0.00000 0.00000 0.00000 0.00000 2.18966 R16 2.03527 -0.00000 0.00000 0.00000 0.00000 2.03527 R17 2.03345 0.00000 0.00000 0.00000 0.00000 2.03345 R18 2.91675 -0.00000 0.00000 -0.00000 -0.00000 2.91675 R19 2.04768 0.00000 0.00000 0.00000 0.00000 2.04768 R20 2.05702 0.00000 0.00000 0.00000 0.00000 2.05702 R21 2.95420 -0.00000 0.00000 -0.00000 -0.00000 2.95420 R22 2.77511 0.00000 0.00000 0.00000 0.00000 2.77511 R23 2.63483 0.00000 0.00000 0.00000 0.00000 2.63483 R24 2.62753 0.00000 0.00000 0.00000 0.00000 2.62753 R25 2.61390 0.00000 0.00000 -0.00000 -0.00000 2.61390 R26 2.03921 0.00000 0.00000 0.00000 0.00000 2.03921 R27 2.63618 -0.00000 0.00000 0.00000 0.00000 2.63618 R28 2.59433 -0.00000 0.00000 -0.00000 -0.00000 2.59433 R29 2.04946 -0.00000 0.00000 -0.00000 -0.00000 2.04946 R30 2.57046 -0.00000 0.00000 -0.00000 -0.00000 2.57046 R31 2.61316 0.00000 0.00000 0.00000 0.00000 2.61316 R32 2.04186 0.00000 0.00000 0.00000 0.00000 2.04186 R33 2.63261 -0.00000 0.00000 -0.00000 -0.00000 2.63261 R34 2.03518 -0.00000 0.00000 -0.00000 -0.00000 2.03518 R35 2.77465 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A8 1.95894 -0.00000 0.00000 0.00000 0.00000 1.95894 A9 2.01197 -0.00000 0.00000 -0.00000 -0.00000 2.01197 A10 2.15007 -0.00000 0.00000 -0.00000 -0.00000 2.15007 A11 2.12112 0.00000 0.00000 0.00000 0.00000 2.12112 A12 1.92524 0.00000 0.00000 0.00000 0.00000 1.92524 A13 2.21875 0.00000 0.00000 0.00000 0.00000 2.21875 A14 2.13919 -0.00000 0.00000 -0.00000 -0.00000 2.13919 A15 1.93450 0.00000 0.00000 0.00000 0.00000 1.93450 A16 1.87756 -0.00000 0.00000 -0.00000 -0.00000 1.87756 A17 1.91910 -0.00000 0.00000 0.00000 0.00000 1.91910 A18 1.92570 -0.00000 0.00000 -0.00000 -0.00000 1.92570 A19 1.88581 -0.00000 0.00000 0.00000 0.00000 1.88581 A20 1.92151 0.00000 0.00000 -0.00000 -0.00000 1.92151 A21 1.83263 0.00000 0.00000 0.00000 0.00000 1.83263 A22 1.94308 0.00000 0.00000 0.00000 0.00000 1.94308 A23 1.95931 -0.00000 0.00000 -0.00000 -0.00000 1.95931 A24 1.91532 -0.00000 0.00000 0.00000 0.00000 1.91532 A25 1.97051 0.00000 0.00000 0.00000 0.00000 1.97051 A26 1.84494 0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.01020 A46 1.96628 0.00000 0.00000 0.00000 0.00000 1.96628 A47 2.19193 -0.00000 0.00000 -0.00000 -0.00000 2.19193 A48 2.12377 0.00000 0.00000 0.00000 0.00000 2.12377 A49 1.94757 0.00000 0.00000 0.00000 0.00000 1.94758 A50 2.10236 -0.00000 0.00000 -0.00000 -0.00000 2.10236 A51 2.23321 -0.00000 0.00000 0.00000 0.00000 2.23321 A52 1.99908 0.00000 0.00000 -0.00000 -0.00000 1.99908 A53 2.09328 -0.00000 0.00000 -0.00000 -0.00000 2.09328 A54 2.19076 0.00000 0.00000 0.00000 0.00000 2.19076 A55 2.12246 -0.00000 0.00000 0.00000 0.00000 2.12246 A56 2.08037 -0.00000 0.00000 -0.00000 -0.00000 2.08037 A57 2.08036 0.00000 0.00000 -0.00000 -0.00000 2.08036 A58 2.10554 0.00000 0.00000 0.00000 0.00000 2.10554 A59 2.10442 0.00000 0.00000 0.00000 0.00000 2.10442 A60 2.07321 -0.00000 0.00000 -0.00000 -0.00000 2.07321 A61 2.08986 0.00000 0.00000 0.00000 0.00000 2.08986 A62 2.10170 0.00000 0.00000 -0.00000 -0.00000 2.10170 A63 2.09162 -0.00000 0.00000 0.00000 0.00000 2.09162 A64 2.09527 -0.00000 0.00000 -0.00000 -0.00000 2.09527 A65 2.09238 0.00000 0.00000 0.00000 0.00000 2.09238 A66 2.09554 0.00000 0.00000 0.00000 0.00000 2.09554 A67 2.09022 -0.00000 0.00000 -0.00000 -0.00000 2.09022 A68 2.09117 0.00000 0.00000 0.00000 0.00000 2.09117 A69 2.10179 0.00000 0.00000 -0.00000 -0.00000 2.10179 A70 2.10512 0.00000 0.00000 0.00000 0.00000 2.10512 A71 2.07568 0.00000 0.00000 -0.00000 -0.00000 2.07568 A72 2.10239 -0.00000 0.00000 -0.00000 -0.00000 2.10239 A73 3.14039 0.00000 0.00000 0.00000 0.00000 3.14039 A74 3.14133 -0.00000 0.00000 0.00000 0.00000 3.14133 D1 -0.00331 0.00000 0.00000 0.00000 0.00000 -0.00331 D2 3.08612 0.00000 0.00000 0.00000 0.00000 3.08612 D3 -0.00231 -0.00000 0.00000 0.00000 0.00000 -0.00231 D4 3.13036 -0.00000 0.00000 0.00000 0.00000 3.13036 D5 -2.86311 -0.00000 0.00000 -0.00000 -0.00000 -2.86312 D6 -0.79163 -0.00000 0.00000 -0.00000 -0.00000 -0.79163 D7 1.27286 -0.00000 0.00000 -0.00000 -0.00000 1.27285 D8 0.00409 -0.00000 0.00000 -0.00000 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D27 -3.08352 -0.00000 0.00000 -0.00000 -0.00000 -3.08352 D28 -0.01022 0.00000 0.00000 0.00000 0.00000 -0.01022 D29 -3.14069 0.00000 0.00000 -0.00000 -0.00000 -3.14069 D30 1.21083 0.00000 0.00000 0.00000 0.00000 1.21083 D31 -0.87924 0.00000 0.00000 0.00000 0.00000 -0.87924 D32 -2.93236 -0.00000 0.00000 0.00000 0.00000 -2.93236 D33 -2.99446 0.00000 0.00000 0.00000 0.00000 -2.99446 D34 1.19865 -0.00000 0.00000 0.00000 0.00000 1.19865 D35 -0.85447 -0.00000 0.00000 0.00000 0.00000 -0.85447 D36 -0.89297 0.00000 0.00000 0.00000 0.00000 -0.89297 D37 -2.98304 -0.00000 0.00000 0.00000 0.00000 -2.98304 D38 1.24702 -0.00000 0.00000 0.00000 0.00000 1.24702 D39 -0.07081 -0.00000 0.00000 0.00000 0.00000 -0.07081 D40 -3.11477 -0.00000 0.00000 0.00000 0.00000 -3.11477 D41 1.95042 0.00000 0.00000 0.00000 0.00000 1.95042 D42 -1.09354 0.00000 0.00000 0.00000 0.00000 -1.09354 D43 -2.20289 0.00000 0.00000 0.00000 0.00000 -2.20288 D44 1.03634 0.00000 0.00000 0.00000 0.00000 1.03634 D45 0.08882 -0.00000 0.00000 -0.00000 -0.00000 0.08882 D46 -3.02962 -0.00000 0.00000 -0.00000 -0.00000 -3.02962 D47 -1.97870 -0.00000 0.00000 -0.00000 -0.00000 -1.97871 D48 1.18604 -0.00000 0.00000 -0.00000 -0.00000 1.18604 D49 2.21045 -0.00000 0.00000 -0.00000 -0.00000 2.21045 D50 -0.90800 -0.00000 0.00000 -0.00000 -0.00000 -0.90800 D51 -3.07612 -0.00000 0.00000 -0.00000 -0.00000 -3.07612 D52 -0.01163 0.00000 0.00000 0.00000 0.00000 -0.01163 D53 -0.02989 -0.00000 0.00000 -0.00000 -0.00000 -0.02989 D54 3.03459 -0.00000 0.00000 0.00000 0.00000 3.03459 D55 0.05172 0.00000 0.00000 0.00000 0.00000 0.05172 D56 3.13505 0.00000 0.00000 0.00000 0.00000 3.13505 D57 -2.99332 0.00000 0.00000 0.00000 0.00000 -2.99332 D58 0.09000 0.00000 0.00000 0.00000 0.00000 0.09000 D59 3.13999 0.00000 0.00000 -0.00000 -0.00000 3.13999 D60 -0.06866 -0.00000 0.00000 -0.00000 -0.00000 -0.06866 D61 0.07263 -0.00000 0.00000 -0.00000 -0.00000 0.07263 D62 -3.13603 -0.00000 0.00000 -0.00000 -0.00000 -3.13603 D63 -3.10264 0.00000 0.00000 0.00000 0.00000 -3.10264 D64 0.10828 -0.00000 0.00000 0.00000 0.00000 0.10828 D65 0.10687 0.00000 0.00000 0.00000 0.00000 0.10687 D66 -2.96539 0.00000 0.00000 0.00000 0.00000 -2.96539 D67 -0.04617 -0.00000 0.00000 -0.00000 -0.00000 -0.04617 D68 3.02264 -0.00000 0.00000 -0.00000 -0.00000 3.02264 D69 3.03001 -0.00000 0.00000 -0.00000 -0.00000 3.03001 D70 -0.05150 0.00000 0.00000 -0.00000 -0.00000 -0.05150 D71 0.09394 -0.00000 0.00000 -0.00000 -0.00000 0.09394 D72 -3.10423 -0.00000 0.00000 0.00000 0.00000 -3.10423 D73 -3.07043 -0.00000 0.00000 -0.00000 -0.00000 -3.07043 D74 0.01459 -0.00000 0.00000 0.00000 0.00000 0.01459 D75 0.00763 0.00000 0.00000 -0.00000 -0.00000 0.00762 D76 3.13737 0.00000 0.00000 0.00000 0.00000 3.13738 D77 -3.12421 -0.00000 0.00000 -0.00001 -0.00001 -3.12421 D78 0.00554 -0.00000 0.00000 -0.00000 -0.00000 0.00554 D79 -3.06104 -0.00000 0.00000 -0.00004 -0.00004 -3.06108 D80 0.08040 -0.00000 0.00000 -0.00004 -0.00004 0.08036 D81 0.09299 -0.00000 0.00000 -0.00004 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-3.14100 0.00000 0.00000 -0.00000 -0.00000 -3.14100 D101 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D102 -0.00054 0.00000 0.00000 0.00000 0.00000 -0.00054 D103 0.00073 -0.00000 0.00000 -0.00000 -0.00000 0.00073 D104 3.14114 0.00000 0.00000 -0.00000 -0.00000 3.14114 D105 -3.14003 -0.00000 0.00000 -0.00000 -0.00000 -3.14003 D106 0.00038 0.00000 0.00000 -0.00000 -0.00000 0.00038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000157 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-5.109133D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230424 5.330084 7.763597 2 9 0 -0.203582 7.355427 1.467819 3 9 0 3.054933 10.102380 4.835539 4 8 0 2.795746 5.892481 5.092402 5 1 0 1.848586 5.713660 5.056492 6 7 0 4.825376 6.250013 1.486282 7 7 0 4.794778 8.246447 2.543002 8 7 0 4.713263 7.233244 3.433529 9 7 0 1.924307 7.702738 8.770838 10 7 0 -0.168176 9.200036 15.905341 11 6 0 4.864256 7.603940 1.395707 12 6 0 4.719671 6.055155 2.783236 13 6 0 4.478087 7.503270 4.826038 14 6 0 2.992693 7.285280 5.184378 15 6 0 2.086294 8.055939 4.170265 16 6 0 1.291247 7.347092 3.270551 17 6 0 0.557312 8.048031 2.330704 18 6 0 0.529597 9.442641 2.312422 19 6 0 1.357714 10.111253 3.179560 20 6 0 2.140999 9.441472 4.067297 21 6 0 2.641613 7.810411 6.510102 22 6 0 2.259319 7.094469 7.629693 23 6 0 1.765551 5.490817 9.380488 24 6 0 1.654981 6.829082 9.751420 25 6 0 1.266452 7.316553 11.080808 26 6 0 1.070451 6.442316 12.152841 27 6 0 0.701228 6.922705 13.394984 28 6 0 0.523251 8.296112 13.582258 29 6 0 0.719721 9.179048 12.516712 30 6 0 1.088515 8.688659 11.278698 31 6 0 0.141665 8.795878 14.864533 32 1 0 4.952239 8.129956 0.460008 33 1 0 4.647786 5.110996 3.294407 34 1 0 1.281011 6.268620 3.235138 35 1 0 -0.185325 9.941260 1.667083 36 1 0 2.660964 8.883477 6.635186 37 1 0 1.585632 4.618594 9.986066 38 1 0 1.211394 5.378264 12.027257 39 1 0 0.551791 6.243775 14.221561 40 1 0 0.581644 10.239934 12.665842 41 1 0 1.242866 9.360577 10.447630 42 1 0 4.763424 8.531822 5.012634 43 1 0 5.075301 6.832097 5.440654 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.047214 0.000000 3 F 5.659342 5.431869 0.000000 4 O 2.787681 4.926843 4.225683 0.000000 5 H 2.760680 4.448074 4.556858 0.964561 0.000000 6 N 6.854541 5.149048 5.403029 4.153471 4.679247 7 N 6.506589 5.189753 3.424511 4.004588 4.627384 8 N 5.341909 5.296632 3.598282 2.868165 3.626225 9 N 2.595714 7.614632 4.745859 4.191340 4.214087 10 N 9.328333 14.554926 11.564738 11.689500 11.572367 11 C 7.256550 5.074440 4.620421 4.568739 5.105758 12 C 5.614808 5.259225 4.833563 3.010016 3.677966 13 C 4.289986 5.763464 2.963246 2.344325 3.189057 14 C 3.325090 4.902439 2.839298 1.409658 1.948160 15 C 4.512548 3.610743 2.359825 2.456462 2.515585 16 C 5.013765 2.341886 3.626484 2.774625 2.483608 17 C 6.301022 1.342844 4.090558 4.157398 3.814000 18 C 7.037134 2.367988 3.630247 5.046519 4.814037 19 C 6.680914 3.600317 2.371265 4.850251 4.806522 20 C 5.529389 4.075037 1.364651 3.751648 3.867892 21 C 2.809333 5.807474 2.868469 2.389997 2.671748 22 C 1.769695 6.640984 4.181845 2.858387 2.949016 23 C 1.690052 8.364483 6.601937 4.428354 4.330530 24 C 2.555302 8.505841 6.069615 4.887230 4.829492 25 C 3.984870 9.724817 7.068443 6.342534 6.261033 26 C 4.674191 10.799380 8.418856 7.288948 7.175974 27 C 6.048752 11.969260 9.429441 8.624456 8.503451 28 C 6.750450 12.172626 9.283163 9.111495 9.006346 29 C 6.299909 11.236375 8.081224 8.380441 8.302899 30 C 4.993988 9.985007 6.883291 7.000250 6.938600 31 C 8.173000 13.478354 10.524961 10.534154 10.421675 32 H 8.281907 5.310186 5.160959 5.578156 6.049695 33 H 5.085794 5.648864 5.461335 2.696953 3.362093 34 H 4.721142 2.551192 4.517277 2.425970 1.986819 35 H 8.016625 2.593563 4.534792 6.083765 5.787701 36 H 3.753036 6.102642 2.208996 3.368145 3.633176 37 H 2.421021 9.124257 7.665421 5.199530 5.056581 38 H 4.384009 10.835730 8.799813 7.132097 7.007858 39 H 6.734830 12.824363 10.452366 9.407459 9.271526 40 H 7.131417 11.590198 8.212779 9.008862 8.943965 41 H 4.942083 9.313960 5.943856 6.566399 6.536916 42 H 4.922907 6.214561 2.327436 3.293059 4.054656 43 H 3.968051 6.627511 3.891376 2.490086 3.436593 6 7 8 9 10 6 N 0.000000 7 N 2.259058 0.000000 8 N 2.184281 1.351394 0.000000 9 N 7.974419 6.879038 6.040328 0.000000 10 N 15.541797 14.286089 13.536721 7.584294 0.000000 11 C 1.357510 1.316787 2.076760 7.940127 15.440284 12 C 1.315764 2.205701 1.345665 6.810284 14.351688 13 C 3.584025 2.421747 1.437812 4.703512 12.133331 14 C 4.255163 3.338895 2.455308 3.765424 11.340037 15 C 4.238832 3.165464 2.849662 4.616953 12.004316 16 C 4.108194 3.689566 3.427785 5.548009 12.853063 17 C 4.707683 4.247418 4.376303 6.592665 13.642735 18 C 5.415634 4.435743 4.862239 6.832541 13.612979 19 C 5.459033 3.961832 4.427996 6.114275 12.849287 20 C 4.904378 3.285438 3.448837 5.019307 12.063576 21 C 5.695825 4.534769 3.753685 2.374247 9.904367 22 C 6.711129 5.799141 4.863012 1.335828 8.877640 23 C 8.500435 7.970002 6.862315 2.299885 7.750569 24 C 8.871259 7.989277 7.030802 1.340654 6.842227 25 C 10.288750 9.284822 8.388583 2.432668 5.374177 26 C 11.309815 10.463006 9.482723 3.708865 4.818763 27 C 12.620551 11.673687 10.743530 4.846349 3.499141 28 C 13.000286 11.836959 11.030983 5.046268 2.586864 29 C 12.128728 10.814376 10.111317 4.202629 3.503085 30 C 10.761158 9.499701 8.763771 2.821338 4.821474 31 C 14.401256 13.182316 12.410043 6.442506 1.158718 32 H 2.145581 2.092183 3.114969 8.855551 16.307116 33 H 2.144345 3.227579 2.127810 6.642722 14.104942 34 H 3.952387 4.091138 3.570743 5.754519 13.085388 35 H 6.226163 5.333015 5.869399 7.741114 14.257548 36 H 6.175032 4.658856 4.145577 2.549082 9.697423 37 H 9.241417 8.880267 7.717137 3.332180 7.687866 38 H 11.177342 10.536518 9.463413 4.063950 5.616822 39 H 13.433201 12.585800 11.605107 5.807130 3.477492 40 H 12.606003 11.144343 10.552065 4.838509 3.483958 41 H 10.139810 8.737306 8.109674 2.454470 5.639452 42 H 4.200672 2.486263 2.045090 4.782475 11.975736 43 H 4.004791 3.236583 2.078591 4.666573 11.941979 11 12 13 14 15 11 C 0.000000 12 C 2.084437 0.000000 13 C 3.453467 2.515640 0.000000 14 C 4.237725 3.203302 1.543477 0.000000 15 C 3.952157 3.586316 2.540896 1.563297 0.000000 16 C 4.043192 3.696034 3.549630 2.561537 1.394291 17 C 4.429582 4.636979 4.679309 3.828358 2.392036 18 C 4.796921 5.408645 5.066556 4.355362 2.792459 19 C 4.665253 5.283158 4.387390 3.831263 2.395129 20 C 4.234388 4.445841 3.129584 2.573405 1.390431 21 C 5.580305 4.613976 2.510586 1.468524 2.417333 22 C 6.775532 5.533683 3.598684 2.560042 3.594718 23 C 8.821790 7.250450 5.670170 4.725814 5.816282 24 C 8.984308 7.651593 5.716978 4.780739 5.730663 25 C 10.335761 9.075547 7.033605 6.144003 6.998174 26 C 11.465524 10.062613 8.149824 7.277711 8.207145 27 C 12.719180 11.380234 9.382353 8.532077 9.396705 28 C 12.955132 11.800454 9.640576 8.811602 9.543920 29 C 11.972255 10.977197 8.722385 7.906699 8.531827 30 C 10.635146 9.606950 7.384521 6.537285 7.205949 31 C 14.322460 13.207098 11.011211 10.203709 10.894790 32 H 1.077018 3.123504 4.436190 5.183914 4.688830 33 H 3.141129 1.076057 2.845640 3.322474 4.000132 34 H 4.243375 3.474790 3.778441 2.786214 2.171969 35 H 5.570904 6.356618 6.137605 5.433727 3.870479 36 H 5.826135 5.203383 2.912030 2.183832 2.662874 37 H 9.667261 7.985403 6.581302 5.669854 6.774182 38 H 11.459794 9.910505 8.188069 7.323574 8.346718 39 H 13.599629 12.175470 10.260505 9.418780 10.327980 40 H 12.341198 11.502241 9.172465 8.397348 8.899924 41 H 9.906440 9.041954 6.746743 5.922042 6.466743 42 H 3.735410 3.332568 1.083584 2.172291 2.846590 43 H 4.123334 2.791413 1.088527 2.146697 3.470712 16 17 18 19 20 16 C 0.000000 17 C 1.383217 0.000000 18 C 2.426819 1.395005 0.000000 19 C 2.766458 2.370251 1.372861 0.000000 20 C 2.396520 2.732306 2.382478 1.360228 0.000000 21 C 3.540175 4.676339 4.974465 4.246738 2.979642 22 C 4.472482 5.646715 6.064587 5.451382 4.267679 23 C 6.403283 7.595962 8.191584 7.743789 6.631638 24 C 6.511704 7.599851 7.964664 7.351895 6.274556 25 C 7.810356 8.809215 9.052502 8.381432 7.380342 26 C 8.930982 9.965742 10.301860 9.698628 8.690053 27 C 10.150486 11.122292 11.366737 10.721600 9.768463 28 C 10.383726 11.254341 11.328009 10.592790 9.719231 29 C 9.443209 10.249895 10.209465 9.405236 8.572136 30 C 8.122272 8.986611 9.015264 8.227532 7.326578 31 C 11.740568 12.562998 12.574748 11.821488 10.999747 32 H 4.681334 4.777196 4.971352 4.923627 4.757697 33 H 4.033242 5.127073 6.056973 5.986680 5.063038 34 H 1.079101 2.123215 3.389754 3.843801 3.391025 35 H 3.388375 2.139210 1.084526 2.167361 3.379733 36 H 3.944283 4.863321 4.851976 3.891946 2.678764 37 H 7.254619 8.451216 9.125319 8.749273 7.655090 38 H 8.975664 10.078622 10.552820 10.035155 8.985254 39 H 11.031260 12.026964 12.331294 11.727433 10.763825 40 H 9.856144 10.565043 10.384204 9.518845 8.775199 41 H 7.454323 8.250895 8.166829 7.307637 6.443744 42 H 4.061336 5.011804 5.103531 4.177753 2.932275 43 H 4.392452 5.618053 6.104441 5.448474 4.159938 21 22 23 24 25 21 C 0.000000 22 C 1.382826 0.000000 23 C 3.793035 2.425034 0.000000 24 C 3.527406 2.222022 1.393115 0.000000 25 C 4.798575 3.597958 2.544308 1.468283 0.000000 26 C 6.015043 4.722031 3.012384 2.501616 1.397126 27 C 7.207962 5.974591 4.393093 3.767489 2.414540 28 C 7.398565 6.315925 5.202679 4.255386 2.787317 29 C 6.453387 5.531617 4.953050 3.747518 2.414461 30 C 5.091457 4.150597 3.779917 2.472142 1.397675 31 C 8.775956 7.728012 6.605693 5.683514 4.215462 32 H 6.484191 7.728418 9.833362 9.944573 11.271559 33 H 4.653199 5.332320 6.744770 7.321319 8.770744 34 H 3.867007 4.577250 6.213298 6.551022 7.915359 35 H 5.998910 7.045084 9.116412 8.856008 9.880028 36 H 1.080505 2.085884 4.455175 3.865677 4.915635 37 H 4.835816 3.483720 1.076972 2.223989 2.929048 38 H 6.196763 4.835501 2.706501 2.735155 2.157721 39 H 8.141763 6.862365 5.047390 4.641311 3.394985 40 H 6.931031 6.170198 5.894854 4.613006 3.395210 41 H 4.456864 3.756221 4.048090 2.657633 2.139977 42 H 2.695353 3.896861 6.108445 5.917587 7.108335 43 H 2.832606 3.576379 5.317496 5.502845 6.823003 26 27 28 29 30 26 C 0.000000 27 C 1.382035 0.000000 28 C 2.404001 1.397495 0.000000 29 C 2.783004 2.421319 1.397700 0.000000 30 C 2.410499 2.783389 2.404165 1.381727 0.000000 31 C 3.708796 2.445702 1.428146 2.448107 3.710288 32 H 12.435383 13.669022 13.850524 12.821034 11.501502 33 H 9.645807 10.994511 11.532417 10.818024 9.445474 34 H 8.921879 10.197374 10.571084 9.743369 8.401933 35 H 11.125227 12.142541 12.049066 10.913960 9.776237 36 H 6.239672 7.306166 7.292231 6.200656 4.906399 37 H 2.878592 4.208542 5.252180 5.286938 4.299238 38 H 1.080668 2.125146 3.377189 3.863581 3.396197 39 H 2.141969 1.080049 2.149792 3.398608 3.863415 40 H 3.863159 3.398522 2.149807 1.080178 2.141855 41 H 3.384334 3.863093 3.387746 2.141899 1.079801 42 H 8.305819 9.452750 9.564157 8.548779 7.265887 43 H 7.825867 9.078110 9.441939 8.634226 7.309175 31 32 33 34 35 31 C 0.000000 32 H 15.201165 0.000000 33 H 12.951884 4.152184 0.000000 34 H 11.955248 4.964256 3.560728 0.000000 35 H 13.251094 5.579643 7.024143 4.254083 0.000000 36 H 8.606782 6.629522 5.416629 4.505782 5.822569 37 H 6.582871 10.696237 7.375469 6.956321 10.033570 38 H 4.568866 12.464629 9.388444 8.837360 11.406355 39 H 2.663615 14.570586 11.724464 11.010625 13.108380 40 H 2.667043 13.135315 11.430805 10.256638 11.029513 41 H 4.586999 10.725040 8.990051 7.847400 8.914871 42 H 10.885325 4.574227 3.829846 4.517607 6.137535 43 H 10.816963 5.148439 2.784122 4.424754 7.181986 36 37 38 39 40 36 H 0.000000 37 H 5.529373 0.000000 38 H 6.592587 2.209890 0.000000 39 H 8.304801 4.652898 2.449317 0.000000 40 H 6.521684 6.307825 4.943704 4.288407 0.000000 41 H 4.095529 4.776708 4.284276 4.943136 2.476075 42 H 2.678932 7.081437 8.471528 10.381587 8.886874 43 H 3.385866 6.143139 7.773464 9.895079 9.165678 41 42 43 41 H 0.000000 42 H 6.528426 0.000000 43 H 6.793422 1.780319 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3366377 0.0584630 0.0557307 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.4822676003 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.4470216210 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-47478.chk" B after Tr= 0.000036 -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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1278. Iteration 1 A*A^-1 deviation from orthogonality is 1.76D-15 for 1691 217. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1278. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3073 506. Error on total polarization charges = 0.00602 SCF Done: E(RPW6B95D3) = -1756.79213802 A.U. after 5 cycles NFock= 5 Conv=0.88D-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 -0.000000550 -0.000000074 -0.000000175 2 9 -0.000000989 0.000001127 0.000000391 3 9 0.000000417 -0.000000142 0.000000004 4 8 -0.000000837 -0.000000061 -0.000000266 5 1 -0.000000905 0.000000234 -0.000000100 6 7 -0.000001253 -0.000000489 -0.000000519 7 7 -0.000000520 -0.000000537 -0.000000383 8 7 -0.000000657 -0.000000563 -0.000000459 9 7 0.000000354 -0.000000051 0.000000043 10 7 0.000002025 0.000000128 0.000000505 11 6 -0.000000991 -0.000000479 -0.000000452 12 6 -0.000001263 -0.000000533 -0.000000529 13 6 -0.000000341 -0.000000585 -0.000000406 14 6 -0.000000388 -0.000000199 -0.000000149 15 6 -0.000000345 0.000000272 -0.000000016 16 6 -0.000000706 0.000000509 0.000000138 17 6 -0.000000611 0.000000819 0.000000318 18 6 -0.000000169 0.000000868 0.000000400 19 6 0.000000190 0.000000392 0.000000338 20 6 0.000000107 0.000000256 0.000000125 21 6 0.000000010 -0.000000103 -0.000000023 22 6 -0.000000021 -0.000000055 -0.000000119 23 6 -0.000000279 -0.000000067 -0.000000015 24 6 0.000000240 -0.000000021 0.000000012 25 6 0.000000619 0.000000003 0.000000142 26 6 0.000000508 -0.000000008 0.000000148 27 6 0.000000894 0.000000016 0.000000201 28 6 0.000001345 0.000000076 0.000000332 29 6 0.000001441 0.000000067 0.000000338 30 6 0.000001073 0.000000072 0.000000272 31 6 0.000001721 0.000000101 0.000000406 32 1 -0.000000909 -0.000000447 -0.000000429 33 1 -0.000001399 -0.000000545 -0.000000590 34 1 -0.000001030 0.000000531 0.000000059 35 1 -0.000000132 0.000001099 0.000000555 36 1 0.000000371 -0.000000148 0.000000002 37 1 -0.000000434 -0.000000043 -0.000000088 38 1 0.000000168 -0.000000052 0.000000010 39 1 0.000000807 0.000000018 0.000000179 40 1 0.000001805 0.000000106 0.000000444 41 1 0.000001150 0.000000048 0.000000274 42 1 -0.000000021 -0.000000718 -0.000000372 43 1 -0.000000499 -0.000000825 -0.000000546 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002025 RMS 0.000000593 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 0.000000022 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= 4.23D-11 DEPred=-5.11D-12 R=-8.28D+00 Trust test=-8.28D+00 RLast= 8.52D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 ITU= 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 Eigenvalues --- 0.00118 0.00374 0.00562 0.00670 0.01092 Eigenvalues --- 0.01192 0.01448 0.01524 0.01620 0.01842 Eigenvalues --- 0.01854 0.01887 0.01987 0.02093 0.02122 Eigenvalues --- 0.02124 0.02156 0.02182 0.02189 0.02216 Eigenvalues --- 0.02229 0.02235 0.02254 0.02260 0.02309 Eigenvalues --- 0.02316 0.02379 0.02430 0.02508 0.02523 Eigenvalues --- 0.02589 0.03442 0.04340 0.05220 0.05444 Eigenvalues --- 0.05612 0.06220 0.06337 0.07063 0.07480 Eigenvalues --- 0.08066 0.08121 0.09301 0.12795 0.13340 Eigenvalues --- 0.15384 0.15740 0.15838 0.15917 0.15987 Eigenvalues --- 0.16002 0.16007 0.16011 0.16043 0.16127 Eigenvalues --- 0.16250 0.16658 0.19948 0.21680 0.22053 Eigenvalues --- 0.22840 0.23067 0.23343 0.23425 0.23656 Eigenvalues --- 0.23944 0.24360 0.24790 0.24909 0.24939 Eigenvalues --- 0.25208 0.25849 0.25875 0.26305 0.26692 Eigenvalues --- 0.27597 0.31336 0.33003 0.34352 0.34673 Eigenvalues --- 0.34937 0.35396 0.35500 0.35800 0.35862 Eigenvalues --- 0.35884 0.35951 0.35999 0.36098 0.36286 Eigenvalues --- 0.36454 0.36566 0.37041 0.38380 0.39857 Eigenvalues --- 0.40607 0.41202 0.41747 0.42306 0.43012 Eigenvalues --- 0.43751 0.44637 0.45067 0.46122 0.46270 Eigenvalues --- 0.46810 0.47257 0.47452 0.47828 0.49460 Eigenvalues --- 0.49959 0.51695 0.52344 0.52817 0.53536 Eigenvalues --- 0.53623 0.54434 0.54755 0.56347 0.57064 Eigenvalues --- 0.60987 0.67491 1.28703 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 180 179 178 177 176 175 174 173 172 171 RFO step: Lambda=-5.38523018D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.17850229D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001896 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34424 0.00000 0.00000 0.00000 0.00000 3.34424 R2 3.19374 0.00000 0.00000 0.00000 0.00000 3.19374 R3 2.53761 -0.00000 0.00000 -0.00000 -0.00000 2.53761 R4 2.57882 -0.00000 0.00000 -0.00000 -0.00000 2.57882 R5 1.82276 -0.00000 0.00000 0.00000 0.00000 1.82276 R6 2.66387 -0.00000 0.00000 -0.00000 -0.00000 2.66387 R7 2.56532 0.00000 0.00000 0.00000 0.00000 2.56532 R8 2.48643 -0.00000 0.00000 -0.00000 -0.00000 2.48643 R9 2.55376 -0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48837 -0.00000 0.00000 0.00000 0.00000 2.48837 R11 2.54294 -0.00000 0.00000 0.00000 0.00000 2.54294 R12 2.71707 -0.00000 0.00000 -0.00000 -0.00000 2.71707 R13 2.52435 0.00000 0.00000 0.00000 0.00000 2.52435 R14 2.53347 0.00000 0.00000 -0.00000 -0.00000 2.53347 R15 2.18966 0.00000 0.00000 0.00000 0.00000 2.18966 R16 2.03527 -0.00000 0.00000 -0.00000 -0.00000 2.03527 R17 2.03345 0.00000 0.00000 -0.00000 -0.00000 2.03345 R18 2.91675 -0.00000 0.00000 0.00000 0.00000 2.91675 R19 2.04768 -0.00000 0.00000 -0.00000 -0.00000 2.04768 R20 2.05702 -0.00000 0.00000 -0.00000 -0.00000 2.05702 R21 2.95420 0.00000 0.00000 0.00000 0.00000 2.95420 R22 2.77511 0.00000 0.00000 0.00000 0.00000 2.77511 R23 2.63483 -0.00000 0.00000 -0.00000 -0.00000 2.63483 R24 2.62753 -0.00000 0.00000 -0.00000 -0.00000 2.62753 R25 2.61390 -0.00000 0.00000 0.00000 0.00000 2.61390 R26 2.03921 -0.00000 0.00000 -0.00000 -0.00000 2.03921 R27 2.63618 -0.00000 0.00000 -0.00000 -0.00000 2.63618 R28 2.59433 -0.00000 0.00000 -0.00000 -0.00000 2.59433 R29 2.04946 -0.00000 0.00000 -0.00000 -0.00000 2.04946 R30 2.57046 -0.00000 0.00000 -0.00000 -0.00000 2.57046 R31 2.61316 0.00000 0.00000 -0.00000 -0.00000 2.61316 R32 2.04186 -0.00000 0.00000 -0.00000 -0.00000 2.04186 R33 2.63261 0.00000 0.00000 -0.00000 -0.00000 2.63261 R34 2.03518 0.00000 0.00000 0.00000 0.00000 2.03518 R35 2.77465 0.00000 0.00000 0.00000 0.00000 2.77465 R36 2.64018 0.00000 0.00000 0.00000 0.00000 2.64018 R37 2.64122 0.00000 0.00000 -0.00000 -0.00000 2.64122 R38 2.61167 -0.00000 0.00000 -0.00000 -0.00000 2.61167 R39 2.04217 0.00000 0.00000 0.00000 0.00000 2.04217 R40 2.64088 0.00000 0.00000 0.00000 0.00000 2.64088 R41 2.04100 -0.00000 0.00000 -0.00000 -0.00000 2.04100 R42 2.64127 -0.00000 0.00000 0.00000 0.00000 2.64127 R43 2.69881 -0.00000 0.00000 -0.00000 -0.00000 2.69881 R44 2.61109 -0.00000 0.00000 -0.00000 -0.00000 2.61109 R45 2.04124 -0.00000 0.00000 -0.00000 -0.00000 2.04124 R46 2.04053 -0.00000 0.00000 0.00000 0.00000 2.04053 A1 1.55286 0.00000 0.00000 0.00000 0.00000 1.55286 A2 1.89948 -0.00000 0.00000 -0.00000 -0.00000 1.89948 A3 1.78828 -0.00000 0.00000 0.00000 0.00000 1.78828 A4 1.78391 -0.00000 0.00000 -0.00000 -0.00000 1.78391 A5 1.91521 0.00000 0.00000 0.00000 0.00000 1.91521 A6 2.10281 0.00000 0.00000 0.00000 0.00000 2.10281 A7 2.25650 -0.00000 0.00000 -0.00000 -0.00000 2.25650 A8 1.95894 0.00000 0.00000 -0.00000 -0.00000 1.95894 A9 2.01197 0.00000 0.00000 0.00000 0.00000 2.01197 A10 2.15007 -0.00000 0.00000 0.00000 0.00000 2.15007 A11 2.12112 -0.00000 0.00000 -0.00000 -0.00000 2.12112 A12 1.92524 -0.00000 0.00000 -0.00000 -0.00000 1.92524 A13 2.21875 -0.00000 0.00000 -0.00000 -0.00000 2.21875 A14 2.13919 0.00000 0.00000 0.00000 0.00000 2.13919 A15 1.93450 -0.00000 0.00000 -0.00000 -0.00000 1.93450 A16 1.87756 0.00000 0.00000 0.00000 0.00000 1.87756 A17 1.91910 0.00000 0.00000 -0.00000 -0.00000 1.91910 A18 1.92570 0.00000 0.00000 0.00000 0.00000 1.92570 A19 1.88581 0.00000 0.00000 -0.00000 -0.00000 1.88581 A20 1.92151 -0.00000 0.00000 0.00000 0.00000 1.92151 A21 1.83263 -0.00000 0.00000 -0.00000 -0.00000 1.83263 A22 1.94308 -0.00000 0.00000 -0.00000 -0.00000 1.94308 A23 1.95931 0.00000 0.00000 0.00000 0.00000 1.95931 A24 1.91532 0.00000 0.00000 -0.00000 -0.00000 1.91532 A25 1.97051 -0.00000 0.00000 -0.00000 -0.00000 1.97051 A26 1.84494 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A45 2.01020 -0.00000 0.00000 -0.00000 -0.00000 2.01020 A46 1.96628 -0.00000 0.00000 -0.00000 -0.00000 1.96628 A47 2.19193 0.00000 0.00000 0.00000 0.00000 2.19193 A48 2.12377 -0.00000 0.00000 -0.00000 -0.00000 2.12377 A49 1.94758 -0.00000 0.00000 -0.00000 -0.00000 1.94757 A50 2.10236 0.00000 0.00000 0.00000 0.00000 2.10236 A51 2.23321 0.00000 0.00000 -0.00000 -0.00000 2.23321 A52 1.99908 -0.00000 0.00000 0.00000 0.00000 1.99908 A53 2.09328 0.00000 0.00000 0.00000 0.00000 2.09328 A54 2.19076 -0.00000 0.00000 -0.00000 -0.00000 2.19076 A55 2.12246 0.00000 0.00000 -0.00000 -0.00000 2.12246 A56 2.08037 -0.00000 0.00000 0.00000 0.00000 2.08037 A57 2.08036 -0.00000 0.00000 0.00000 0.00000 2.08036 A58 2.10554 0.00000 0.00000 -0.00000 -0.00000 2.10554 A59 2.10442 -0.00000 0.00000 -0.00000 -0.00000 2.10442 A60 2.07321 0.00000 0.00000 0.00000 0.00000 2.07321 A61 2.08986 -0.00000 0.00000 -0.00000 -0.00000 2.08986 A62 2.10170 0.00000 0.00000 0.00000 0.00000 2.10170 A63 2.09162 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00822 D27 -3.08352 0.00000 0.00000 0.00000 0.00000 -3.08352 D28 -0.01022 -0.00000 0.00000 -0.00000 -0.00000 -0.01022 D29 -3.14069 -0.00000 0.00000 0.00000 0.00000 -3.14069 D30 1.21083 -0.00000 0.00000 -0.00000 -0.00000 1.21083 D31 -0.87924 0.00000 0.00000 -0.00000 -0.00000 -0.87924 D32 -2.93236 0.00000 0.00000 -0.00000 -0.00000 -2.93236 D33 -2.99446 -0.00000 0.00000 -0.00000 -0.00000 -2.99446 D34 1.19865 0.00000 0.00000 -0.00000 -0.00000 1.19865 D35 -0.85447 0.00000 0.00000 -0.00000 -0.00000 -0.85447 D36 -0.89297 -0.00000 0.00000 -0.00000 -0.00000 -0.89297 D37 -2.98304 0.00000 0.00000 -0.00000 -0.00000 -2.98304 D38 1.24702 0.00000 0.00000 -0.00000 -0.00000 1.24702 D39 -0.07081 0.00000 0.00000 -0.00000 -0.00000 -0.07081 D40 -3.11477 0.00000 0.00000 -0.00000 -0.00000 -3.11477 D41 1.95042 -0.00000 0.00000 -0.00000 -0.00000 1.95042 D42 -1.09354 -0.00000 0.00000 -0.00000 -0.00000 -1.09354 D43 -2.20288 -0.00000 0.00000 -0.00000 -0.00000 -2.20289 D44 1.03634 -0.00000 0.00000 -0.00000 -0.00000 1.03634 D45 0.08882 0.00000 0.00000 0.00000 0.00000 0.08882 D46 -3.02962 0.00000 0.00000 0.00000 0.00000 -3.02962 D47 -1.97871 0.00000 0.00000 0.00000 0.00000 -1.97871 D48 1.18604 0.00000 0.00000 0.00000 0.00000 1.18604 D49 2.21045 0.00000 0.00000 0.00000 0.00000 2.21045 D50 -0.90800 0.00000 0.00000 0.00000 0.00000 -0.90800 D51 -3.07612 0.00000 0.00000 0.00000 0.00000 -3.07612 D52 -0.01163 -0.00000 0.00000 -0.00000 -0.00000 -0.01163 D53 -0.02989 0.00000 0.00000 0.00000 0.00000 -0.02989 D54 3.03459 0.00000 0.00000 -0.00000 -0.00000 3.03459 D55 0.05172 -0.00000 0.00000 -0.00000 -0.00000 0.05172 D56 3.13505 -0.00000 0.00000 -0.00000 -0.00000 3.13505 D57 -2.99332 -0.00000 0.00000 -0.00000 -0.00000 -2.99332 D58 0.09000 -0.00000 0.00000 -0.00000 -0.00000 0.09000 D59 3.13999 -0.00000 0.00000 0.00000 0.00000 3.13999 D60 -0.06866 -0.00000 0.00000 0.00000 0.00000 -0.06866 D61 0.07263 0.00000 0.00000 0.00000 0.00000 0.07263 D62 -3.13603 0.00000 0.00000 0.00000 0.00000 -3.13603 D63 -3.10264 -0.00000 0.00000 -0.00000 -0.00000 -3.10264 D64 0.10828 -0.00000 0.00000 -0.00000 -0.00000 0.10828 D65 0.10687 -0.00000 0.00000 -0.00000 -0.00000 0.10687 D66 -2.96539 -0.00000 0.00000 -0.00000 -0.00000 -2.96539 D67 -0.04617 0.00000 0.00000 0.00000 0.00000 -0.04617 D68 3.02264 0.00000 0.00000 0.00000 0.00000 3.02264 D69 3.03001 0.00000 0.00000 -0.00000 -0.00000 3.03001 D70 -0.05150 0.00000 0.00000 0.00000 0.00000 -0.05150 D71 0.09394 0.00000 0.00000 0.00000 0.00000 0.09394 D72 -3.10423 0.00000 0.00000 -0.00000 -0.00000 -3.10423 D73 -3.07043 0.00000 0.00000 0.00000 0.00000 -3.07043 D74 0.01459 0.00000 0.00000 -0.00000 -0.00000 0.01459 D75 0.00762 -0.00000 0.00000 0.00000 0.00000 0.00763 D76 3.13738 -0.00000 0.00000 -0.00000 -0.00000 3.13737 D77 -3.12421 0.00000 0.00000 0.00000 0.00000 -3.12421 D78 0.00554 0.00000 0.00000 0.00000 0.00000 0.00554 D79 -3.06108 0.00000 0.00000 0.00003 0.00003 -3.06105 D80 0.08036 0.00000 0.00000 0.00003 0.00003 0.08039 D81 0.09295 0.00000 0.00000 0.00003 0.00003 0.09298 D82 -3.04880 0.00000 0.00000 0.00003 0.00003 -3.04877 D83 -3.13844 -0.00000 0.00000 0.00000 0.00000 -3.13844 D84 0.01037 0.00000 0.00000 0.00000 0.00000 0.01037 D85 0.00330 -0.00000 0.00000 0.00000 0.00000 0.00331 D86 -3.13107 0.00000 0.00000 0.00000 0.00000 -3.13107 D87 3.13867 -0.00000 0.00000 -0.00000 -0.00000 3.13867 D88 -0.00176 0.00000 0.00000 -0.00000 -0.00000 -0.00176 D89 -0.00307 -0.00000 0.00000 -0.00000 -0.00000 -0.00307 D90 3.13969 0.00000 0.00000 -0.00000 -0.00000 3.13968 D91 -0.00119 0.00000 0.00000 -0.00000 -0.00000 -0.00119 D92 -3.14033 0.00000 0.00000 0.00000 0.00000 -3.14033 D93 3.13331 0.00000 0.00000 -0.00000 -0.00000 3.13330 D94 -0.00583 -0.00000 0.00000 -0.00000 -0.00000 -0.00583 D95 -0.00119 -0.00000 0.00000 -0.00000 -0.00000 -0.00119 D96 3.14154 -0.00000 0.00000 -0.00000 -0.00000 3.14154 D97 3.13796 -0.00000 0.00000 -0.00000 -0.00000 3.13796 D98 -0.00250 -0.00000 0.00000 -0.00000 -0.00000 -0.00250 D99 0.00142 -0.00000 0.00000 0.00000 0.00000 0.00142 D100 -3.14100 -0.00000 0.00000 0.00000 0.00000 -3.14100 D101 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D102 -0.00054 -0.00000 0.00000 -0.00000 -0.00000 -0.00054 D103 0.00073 0.00000 0.00000 0.00000 0.00000 0.00073 D104 3.14114 -0.00000 0.00000 0.00000 0.00000 3.14114 D105 -3.14003 0.00000 0.00000 0.00000 0.00000 -3.14003 D106 0.00038 -0.00000 0.00000 0.00000 0.00000 0.00038 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=-2.909086D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230415 5.330083 7.763596 2 9 0 -0.203579 7.355443 1.467815 3 9 0 3.054942 10.102379 4.835542 4 8 0 2.795739 5.892481 5.092399 5 1 0 1.848578 5.713664 5.056487 6 7 0 4.825371 6.250006 1.486282 7 7 0 4.794781 8.246440 2.543004 8 7 0 4.713262 7.233236 3.433530 9 7 0 1.924307 7.702738 8.770838 10 7 0 -0.168176 9.200035 15.905342 11 6 0 4.864257 7.603933 1.395708 12 6 0 4.719665 6.055147 2.783237 13 6 0 4.478086 7.503263 4.826039 14 6 0 2.992692 7.285279 5.184377 15 6 0 2.086296 8.055942 4.170265 16 6 0 1.291248 7.347099 3.270549 17 6 0 0.557317 8.048042 2.330701 18 6 0 0.529608 9.442653 2.312421 19 6 0 1.357726 10.111261 3.179561 20 6 0 2.141007 9.441475 4.067298 21 6 0 2.641613 7.810410 6.510102 22 6 0 2.259316 7.094468 7.629692 23 6 0 1.765543 5.490817 9.380487 24 6 0 1.654978 6.829082 9.751420 25 6 0 1.266452 7.316553 11.080809 26 6 0 1.070484 6.442319 12.152849 27 6 0 0.701262 6.922708 13.394993 28 6 0 0.523251 8.296111 13.582259 29 6 0 0.719688 9.179044 12.516705 30 6 0 1.088483 8.688656 11.278690 31 6 0 0.141665 8.795877 14.864534 32 1 0 4.952242 8.129949 0.460009 33 1 0 4.647776 5.110989 3.294407 34 1 0 1.281008 6.268628 3.235135 35 1 0 -0.185312 9.941275 1.667082 36 1 0 2.660968 8.883475 6.635187 37 1 0 1.585618 4.618594 9.986064 38 1 0 1.211455 5.378270 12.027272 39 1 0 0.551851 6.243780 14.221576 40 1 0 0.581585 10.239928 12.665829 41 1 0 1.242809 9.360572 10.447616 42 1 0 4.763428 8.531813 5.012636 43 1 0 5.075297 6.832086 5.440655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.047217 0.000000 3 F 5.659342 5.431870 0.000000 4 O 2.787683 4.926842 4.225684 0.000000 5 H 2.760683 4.448073 4.556858 0.964561 0.000000 6 N 6.854540 5.149046 5.403030 4.153470 4.679244 7 N 6.506589 5.189751 3.424513 4.004586 4.627382 8 N 5.341909 5.296631 3.598284 2.868164 3.626224 9 N 2.595714 7.614634 4.745858 4.191340 4.214090 10 N 9.328333 14.554929 11.564739 11.689501 11.572369 11 C 7.256549 5.074437 4.620423 4.568737 5.105755 12 C 5.614808 5.259224 4.833565 3.010014 3.677964 13 C 4.289985 5.763463 2.963248 2.344325 3.189057 14 C 3.325090 4.902439 2.839298 1.409658 1.948159 15 C 4.512550 3.610743 2.359825 2.456462 2.515585 16 C 5.013767 2.341886 3.626484 2.774625 2.483606 17 C 6.301024 1.342844 4.090558 4.157397 3.813999 18 C 7.037136 2.367988 3.630247 5.046518 4.814035 19 C 6.680915 3.600317 2.371265 4.850251 4.806521 20 C 5.529390 4.075037 1.364650 3.751648 3.867892 21 C 2.809333 5.807475 2.868469 2.389997 2.671749 22 C 1.769695 6.640985 4.181845 2.858387 2.949018 23 C 1.690052 8.364487 6.601937 4.428355 4.330535 24 C 2.555302 8.505845 6.069615 4.887231 4.829496 25 C 3.984870 9.724821 7.068442 6.342535 6.261036 26 C 4.674190 10.799397 8.418854 7.288949 7.175983 27 C 6.048752 11.969276 9.429439 8.624458 8.503458 28 C 6.750450 12.172629 9.283163 9.111496 9.006348 29 C 6.299908 11.236365 8.081226 8.380441 8.302897 30 C 4.993987 9.984996 6.883293 7.000251 6.938597 31 C 8.173000 13.478357 10.524961 10.534155 10.421678 32 H 8.281906 5.310181 5.160961 5.578155 6.049692 33 H 5.085793 5.648864 5.461336 2.696952 3.362091 34 H 4.721144 2.551192 4.517277 2.425969 1.986818 35 H 8.016628 2.593563 4.534792 6.083765 5.787700 36 H 3.753036 6.102643 2.208996 3.368145 3.633177 37 H 2.421021 9.124260 7.665421 5.199532 5.056585 38 H 4.384009 10.835758 8.799808 7.132098 7.007871 39 H 6.734830 12.824386 10.452363 9.407461 9.271536 40 H 7.131417 11.590179 8.212783 9.008862 8.943960 41 H 4.942082 9.313936 5.943861 6.566399 6.536908 42 H 4.922907 6.214560 2.327437 3.293059 4.054656 43 H 3.968050 6.627511 3.891377 2.490086 3.436593 6 7 8 9 10 6 N 0.000000 7 N 2.259058 0.000000 8 N 2.184281 1.351394 0.000000 9 N 7.974419 6.879038 6.040328 0.000000 10 N 15.541797 14.286090 13.536721 7.584295 0.000000 11 C 1.357510 1.316787 2.076760 7.940126 15.440284 12 C 1.315764 2.205701 1.345666 6.810283 14.351688 13 C 3.584025 2.421747 1.437812 4.703511 12.133331 14 C 4.255163 3.338894 2.455308 3.765424 11.340038 15 C 4.238832 3.165464 2.849662 4.616954 12.004317 16 C 4.108193 3.689564 3.427784 5.548010 12.853065 17 C 4.707682 4.247416 4.376302 6.592667 13.642738 18 C 5.415633 4.435741 4.862239 6.832543 13.612982 19 C 5.459033 3.961832 4.427996 6.114277 12.849289 20 C 4.904379 3.285438 3.448838 5.019308 12.063577 21 C 5.695825 4.534769 3.753685 2.374247 9.904368 22 C 6.711128 5.799140 4.863012 1.335828 8.877641 23 C 8.500434 7.970001 6.862315 2.299885 7.750568 24 C 8.871258 7.989276 7.030801 1.340654 6.842227 25 C 10.288749 9.284822 8.388582 2.432668 5.374177 26 C 11.309811 10.463000 9.482716 3.708864 4.818763 27 C 12.620547 11.673682 10.743525 4.846349 3.499141 28 C 13.000286 11.836959 11.030983 5.046268 2.586864 29 C 12.128731 10.814382 10.111323 4.202630 3.503085 30 C 10.761161 9.499706 8.763778 2.821340 4.821474 31 C 14.401256 13.182317 12.410044 6.442507 1.158718 32 H 2.145581 2.092183 3.114969 8.855551 16.307117 33 H 2.144345 3.227579 2.127810 6.642721 14.104941 34 H 3.952385 4.091135 3.570742 5.754521 13.085390 35 H 6.226162 5.333013 5.869398 7.741117 14.257552 36 H 6.175032 4.658856 4.145577 2.549081 9.697424 37 H 9.241418 8.880267 7.717137 3.332180 7.687863 38 H 11.177333 10.536507 9.463400 4.063948 5.616822 39 H 13.433195 12.585792 11.605098 5.807129 3.477492 40 H 12.606008 11.144353 10.552075 4.838511 3.483958 41 H 10.139817 8.737317 8.109686 2.454473 5.639452 42 H 4.200672 2.486263 2.045090 4.782474 11.975737 43 H 4.004790 3.236583 2.078591 4.666572 11.941979 11 12 13 14 15 11 C 0.000000 12 C 2.084437 0.000000 13 C 3.453467 2.515639 0.000000 14 C 4.237725 3.203301 1.543477 0.000000 15 C 3.952156 3.586315 2.540896 1.563297 0.000000 16 C 4.043190 3.696032 3.549630 2.561537 1.394291 17 C 4.429580 4.636978 4.679309 3.828358 2.392036 18 C 4.796919 5.408645 5.066556 4.355362 2.792459 19 C 4.665252 5.283158 4.387390 3.831263 2.395129 20 C 4.234388 4.445842 3.129584 2.573405 1.390430 21 C 5.580304 4.613976 2.510586 1.468524 2.417333 22 C 6.775531 5.533682 3.598684 2.560042 3.594719 23 C 8.821790 7.250449 5.670169 4.725814 5.816284 24 C 8.984307 7.651592 5.716977 4.780739 5.730664 25 C 10.335761 9.075546 7.033605 6.144004 6.998175 26 C 11.465520 10.062607 8.149816 7.277710 8.207150 27 C 12.719176 11.380229 9.382346 8.532076 9.396710 28 C 12.955132 11.800453 9.640576 8.811602 9.543921 29 C 11.972259 10.977201 8.722393 7.906700 8.531825 30 C 10.635150 9.606955 7.384529 6.537287 7.205947 31 C 14.322460 13.207097 11.011211 10.203709 10.894792 32 H 1.077018 3.123504 4.436190 5.183914 4.688829 33 H 3.141129 1.076057 2.845640 3.322474 4.000132 34 H 4.243371 3.474788 3.778440 2.786214 2.171969 35 H 5.570902 6.356617 6.137605 5.433727 3.870479 36 H 5.826135 5.203383 2.912030 2.183831 2.662874 37 H 9.667261 7.985403 6.581302 5.669855 6.774184 38 H 11.459785 9.910494 8.188054 7.323571 8.346726 39 H 13.599623 12.175462 10.260494 9.418779 10.327987 40 H 12.341205 11.502248 9.172478 8.397351 8.899919 41 H 9.906448 9.041962 6.746758 5.922045 6.466736 42 H 3.735411 3.332568 1.083584 2.172291 2.846590 43 H 4.123334 2.791412 1.088527 2.146697 3.470712 16 17 18 19 20 16 C 0.000000 17 C 1.383217 0.000000 18 C 2.426819 1.395005 0.000000 19 C 2.766457 2.370251 1.372861 0.000000 20 C 2.396520 2.732307 2.382478 1.360228 0.000000 21 C 3.540176 4.676339 4.974466 4.246738 2.979643 22 C 4.472483 5.646717 6.064589 5.451383 4.267680 23 C 6.403286 7.595965 8.191587 7.743791 6.631640 24 C 6.511707 7.599854 7.964667 7.351897 6.274556 25 C 7.810358 8.809218 9.052506 8.381434 7.380343 26 C 8.930992 9.965755 10.301873 9.698637 8.690057 27 C 10.150495 11.122304 11.366750 10.721608 9.768467 28 C 10.383728 11.254344 11.328012 10.592793 9.719232 29 C 9.443203 10.249887 10.209458 9.405231 8.572134 30 C 8.122266 8.986602 9.015255 8.227526 7.326576 31 C 11.740569 12.563000 12.574751 11.821490 10.999748 32 H 4.681332 4.777192 4.971349 4.923627 4.757697 33 H 4.033242 5.127072 6.056973 5.986680 5.063039 34 H 1.079101 2.123215 3.389754 3.843800 3.391025 35 H 3.388375 2.139210 1.084526 2.167361 3.379733 36 H 3.944283 4.863321 4.851977 3.891947 2.678764 37 H 7.254622 8.451219 9.125322 8.749275 7.655092 38 H 8.975681 10.078644 10.552841 10.035168 8.985259 39 H 11.031274 12.026982 12.331312 11.727444 10.763830 40 H 9.856133 10.565028 10.384190 9.518836 8.775195 41 H 7.454308 8.250875 8.166811 7.307624 6.443738 42 H 4.061335 5.011804 5.103530 4.177753 2.932276 43 H 4.392451 5.618052 6.104441 5.448474 4.159938 21 22 23 24 25 21 C 0.000000 22 C 1.382826 0.000000 23 C 3.793036 2.425034 0.000000 24 C 3.527406 2.222022 1.393115 0.000000 25 C 4.798575 3.597958 2.544307 1.468283 0.000000 26 C 6.015041 4.722030 3.012384 2.501616 1.397126 27 C 7.207961 5.974590 4.393093 3.767489 2.414540 28 C 7.398565 6.315926 5.202678 4.255386 2.787317 29 C 6.453389 5.531618 4.953049 3.747518 2.414461 30 C 5.091460 4.150599 3.779915 2.472142 1.397675 31 C 8.775957 7.728012 6.605692 5.683514 4.215462 32 H 6.484191 7.728417 9.833361 9.944572 11.271559 33 H 4.653199 5.332319 6.744769 7.321318 8.770742 34 H 3.867008 4.577252 6.213302 6.551025 7.915362 35 H 5.998911 7.045086 9.116415 8.856011 9.880032 36 H 1.080505 2.085884 4.455175 3.865676 4.915635 37 H 4.835817 3.483720 1.076972 2.223988 2.929047 38 H 6.196759 4.835499 2.706502 2.735155 2.157721 39 H 8.141761 6.862364 5.047390 4.641311 3.394985 40 H 6.931035 6.170200 5.894852 4.613006 3.395210 41 H 4.456868 3.756223 4.048089 2.657633 2.139977 42 H 2.695353 3.896861 6.108445 5.917586 7.108335 43 H 2.832605 3.576378 5.317495 5.502843 6.823001 26 27 28 29 30 26 C 0.000000 27 C 1.382035 0.000000 28 C 2.404001 1.397495 0.000000 29 C 2.783004 2.421319 1.397700 0.000000 30 C 2.410499 2.783389 2.404165 1.381727 0.000000 31 C 3.708796 2.445702 1.428146 2.448107 3.710288 32 H 12.435379 13.669019 13.850524 12.821038 11.501506 33 H 9.645800 10.994505 11.532416 10.818028 9.445477 34 H 8.921890 10.197384 10.571086 9.743364 8.401927 35 H 11.125243 12.142556 12.049070 10.913951 9.776227 36 H 6.239670 7.306164 7.292232 6.200659 4.906402 37 H 2.878592 4.208542 5.252178 5.286935 4.299235 38 H 1.080668 2.125146 3.377189 3.863582 3.396197 39 H 2.141969 1.080049 2.149792 3.398608 3.863415 40 H 3.863159 3.398522 2.149807 1.080178 2.141855 41 H 3.384334 3.863093 3.387746 2.141900 1.079801 42 H 8.305809 9.452742 9.564157 8.548789 7.265897 43 H 7.825854 9.078100 9.441939 8.634235 7.309185 31 32 33 34 35 31 C 0.000000 32 H 15.201166 0.000000 33 H 12.951883 4.152184 0.000000 34 H 11.955250 4.964252 3.560726 0.000000 35 H 13.251098 5.579640 7.024143 4.254083 0.000000 36 H 8.606783 6.629522 5.416629 4.505782 5.822570 37 H 6.582868 10.696237 7.375469 6.956324 10.033573 38 H 4.568867 12.464622 9.388433 8.837378 11.406380 39 H 2.663615 14.570580 11.724455 11.010640 13.108402 40 H 2.667043 13.135322 11.430812 10.256627 11.029495 41 H 4.586999 10.725047 8.990059 7.847386 8.914849 42 H 10.885326 4.574227 3.829846 4.517606 6.137535 43 H 10.816963 5.148439 2.784121 4.424753 7.181986 36 37 38 39 40 36 H 0.000000 37 H 5.529373 0.000000 38 H 6.592581 2.209895 0.000000 39 H 8.304798 4.652899 2.449318 0.000000 40 H 6.521690 6.307821 4.943704 4.288407 0.000000 41 H 4.095536 4.776704 4.284276 4.943136 2.476075 42 H 2.678932 7.081437 8.471509 10.381573 8.886891 43 H 3.385866 6.143138 7.773440 9.895062 9.165695 41 42 43 41 H 0.000000 42 H 6.528447 0.000000 43 H 6.793443 1.780319 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3366378 0.0584630 0.0557306 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.4822003952 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.4469544152 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-47478.chk" B after Tr= -0.000027 0.000016 -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= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2471. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 1879 1835. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2471. Iteration 1 A^-1*A deviation from orthogonality is 1.58D-15 for 1217 919. Error on total polarization charges = 0.00602 SCF Done: E(RPW6B95D3) = -1756.79213802 A.U. after 4 cycles NFock= 4 Conv=0.98D-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 -0.000000625 -0.000000092 -0.000000010 2 9 -0.000000942 0.000001151 0.000000430 3 9 0.000000569 -0.000000067 0.000000115 4 8 -0.000000799 -0.000000079 -0.000000193 5 1 -0.000000949 0.000000226 -0.000000054 6 7 -0.000001398 -0.000000393 -0.000000492 7 7 -0.000000525 -0.000000420 -0.000000464 8 7 -0.000000734 -0.000000617 -0.000000367 9 7 0.000000293 0.000000007 0.000000229 10 7 0.000002022 0.000000131 0.000000505 11 6 -0.000000877 -0.000000607 -0.000000487 12 6 -0.000001115 -0.000000581 -0.000000672 13 6 -0.000000437 -0.000000614 -0.000000374 14 6 -0.000000353 -0.000000204 -0.000000302 15 6 -0.000000198 0.000000015 0.000000209 16 6 -0.000000767 0.000000488 0.000000007 17 6 -0.000000664 0.000000872 0.000000252 18 6 -0.000000200 0.000000774 0.000000414 19 6 0.000000068 0.000000587 0.000000187 20 6 0.000000067 0.000000263 0.000000086 21 6 0.000000021 -0.000000117 -0.000000130 22 6 -0.000000071 -0.000000245 0.000000035 23 6 -0.000000226 0.000000075 -0.000000143 24 6 0.000000245 -0.000000232 0.000000010 25 6 0.000000623 -0.000000056 0.000000105 26 6 0.000000533 0.000000009 0.000000019 27 6 0.000000877 -0.000000034 0.000000158 28 6 0.000001348 0.000000040 0.000000326 29 6 0.000001464 0.000000131 0.000000342 30 6 0.000001107 -0.000000020 0.000000232 31 6 0.000001708 0.000000126 0.000000478 32 1 -0.000000919 -0.000000444 -0.000000409 33 1 -0.000001391 -0.000000541 -0.000000566 34 1 -0.000001035 0.000000517 0.000000073 35 1 -0.000000116 0.000001088 0.000000577 36 1 0.000000352 -0.000000016 0.000000013 37 1 -0.000000393 0.000000095 -0.000000197 38 1 0.000000132 0.000000009 0.000000021 39 1 0.000000786 0.000000019 0.000000184 40 1 0.000001821 0.000000135 0.000000457 41 1 0.000001174 0.000000076 0.000000273 42 1 -0.000000007 -0.000000611 -0.000000363 43 1 -0.000000468 -0.000000843 -0.000000513 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002022 RMS 0.000000597 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000200 RMS 0.000000048 Search for a local minimum. Step number 181 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 181 DE= -3.46D-11 DEPred=-2.91D-12 R= 1.19D+01 Trust test= 1.19D+01 RLast= 6.37D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= 0 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 Eigenvalues --- 0.00118 0.00374 0.00562 0.00670 0.01092 Eigenvalues --- 0.01192 0.01448 0.01524 0.01620 0.01842 Eigenvalues --- 0.01854 0.01887 0.01987 0.02093 0.02122 Eigenvalues --- 0.02124 0.02156 0.02182 0.02189 0.02216 Eigenvalues --- 0.02229 0.02235 0.02254 0.02260 0.02309 Eigenvalues --- 0.02316 0.02379 0.02430 0.02508 0.02523 Eigenvalues --- 0.02589 0.03442 0.04340 0.05220 0.05444 Eigenvalues --- 0.05612 0.06220 0.06337 0.07063 0.07480 Eigenvalues --- 0.08066 0.08121 0.09301 0.12795 0.13340 Eigenvalues --- 0.15384 0.15740 0.15838 0.15917 0.15987 Eigenvalues --- 0.16002 0.16007 0.16011 0.16043 0.16127 Eigenvalues --- 0.16250 0.16658 0.19948 0.21680 0.22053 Eigenvalues --- 0.22840 0.23067 0.23343 0.23425 0.23656 Eigenvalues --- 0.23944 0.24360 0.24790 0.24909 0.24939 Eigenvalues --- 0.25208 0.25849 0.25875 0.26305 0.26692 Eigenvalues --- 0.27597 0.31336 0.33003 0.34352 0.34673 Eigenvalues --- 0.34937 0.35396 0.35500 0.35800 0.35862 Eigenvalues --- 0.35884 0.35951 0.35999 0.36098 0.36286 Eigenvalues --- 0.36454 0.36566 0.37041 0.38380 0.39857 Eigenvalues --- 0.40607 0.41202 0.41747 0.42306 0.43012 Eigenvalues --- 0.43751 0.44637 0.45067 0.46122 0.46270 Eigenvalues --- 0.46810 0.47257 0.47452 0.47828 0.49460 Eigenvalues --- 0.49959 0.51695 0.52344 0.52817 0.53536 Eigenvalues --- 0.53623 0.54434 0.54755 0.56347 0.57064 Eigenvalues --- 0.60987 0.67491 1.28703 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 181 180 179 178 177 176 175 174 173 172 RFO step: Lambda=-2.40241442D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.17850229D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004408 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34424 -0.00000 0.00000 -0.00000 -0.00000 3.34424 R2 3.19374 -0.00000 0.00000 -0.00000 -0.00000 3.19374 R3 2.53761 -0.00000 0.00000 -0.00000 -0.00000 2.53761 R4 2.57882 0.00000 0.00000 0.00000 0.00000 2.57882 R5 1.82276 0.00000 0.00000 0.00000 0.00000 1.82276 R6 2.66387 -0.00000 0.00000 0.00000 0.00000 2.66387 R7 2.56532 -0.00000 0.00000 -0.00000 -0.00000 2.56532 R8 2.48643 -0.00000 0.00000 -0.00000 -0.00000 2.48643 R9 2.55376 0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48837 0.00000 0.00000 0.00000 0.00000 2.48837 R11 2.54294 0.00000 0.00000 0.00000 0.00000 2.54294 R12 2.71707 0.00000 0.00000 0.00000 0.00000 2.71707 R13 2.52435 0.00000 0.00000 -0.00000 -0.00000 2.52435 R14 2.53347 -0.00000 0.00000 0.00000 0.00000 2.53347 R15 2.18966 0.00000 0.00000 0.00000 0.00000 2.18966 R16 2.03527 -0.00000 0.00000 -0.00000 -0.00000 2.03527 R17 2.03345 0.00000 0.00000 0.00000 0.00000 2.03345 R18 2.91675 -0.00000 0.00000 -0.00000 -0.00000 2.91675 R19 2.04768 0.00000 0.00000 0.00000 0.00000 2.04768 R20 2.05702 0.00000 0.00000 0.00000 0.00000 2.05702 R21 2.95420 -0.00000 0.00000 -0.00000 -0.00000 2.95420 R22 2.77511 0.00000 0.00000 0.00000 0.00000 2.77511 R23 2.63483 0.00000 0.00000 0.00000 0.00000 2.63483 R24 2.62753 0.00000 0.00000 0.00000 0.00000 2.62753 R25 2.61390 0.00000 0.00000 -0.00000 -0.00000 2.61390 R26 2.03921 0.00000 0.00000 0.00000 0.00000 2.03921 R27 2.63618 -0.00000 0.00000 -0.00000 -0.00000 2.63618 R28 2.59433 -0.00000 0.00000 0.00000 0.00000 2.59433 R29 2.04946 -0.00000 0.00000 -0.00000 -0.00000 2.04946 R30 2.57046 0.00000 0.00000 0.00000 0.00000 2.57046 R31 2.61316 0.00000 0.00000 0.00000 0.00000 2.61316 R32 2.04186 0.00000 0.00000 0.00000 0.00000 2.04186 R33 2.63261 -0.00000 0.00000 -0.00000 -0.00000 2.63261 R34 2.03518 -0.00000 0.00000 -0.00000 -0.00000 2.03518 R35 2.77465 -0.00000 0.00000 -0.00000 -0.00000 2.77465 R36 2.64018 -0.00000 0.00000 -0.00000 -0.00000 2.64018 R37 2.64122 -0.00000 0.00000 0.00000 0.00000 2.64122 R38 2.61167 -0.00000 0.00000 -0.00000 -0.00000 2.61167 R39 2.04217 -0.00000 0.00000 -0.00000 -0.00000 2.04217 R40 2.64088 0.00000 0.00000 0.00000 0.00000 2.64088 R41 2.04100 0.00000 0.00000 0.00000 0.00000 2.04100 R42 2.64127 0.00000 0.00000 0.00000 0.00000 2.64127 R43 2.69881 0.00000 0.00000 0.00000 0.00000 2.69881 R44 2.61109 0.00000 0.00000 0.00000 0.00000 2.61109 R45 2.04124 0.00000 0.00000 0.00000 0.00000 2.04124 R46 2.04053 0.00000 0.00000 -0.00000 -0.00000 2.04053 A1 1.55286 -0.00000 0.00000 -0.00000 -0.00000 1.55286 A2 1.89948 -0.00000 0.00000 -0.00000 -0.00000 1.89948 A3 1.78828 0.00000 0.00000 0.00000 0.00000 1.78828 A4 1.78391 -0.00000 0.00000 -0.00000 -0.00000 1.78391 A5 1.91521 -0.00000 0.00000 -0.00000 -0.00000 1.91521 A6 2.10281 0.00000 0.00000 0.00000 0.00000 2.10281 A7 2.25650 0.00000 0.00000 0.00000 0.00000 2.25650 A8 1.95894 -0.00000 0.00000 0.00000 0.00000 1.95894 A9 2.01197 0.00000 0.00000 0.00000 0.00000 2.01197 A10 2.15007 0.00000 0.00000 -0.00000 -0.00000 2.15007 A11 2.12112 -0.00000 0.00000 -0.00000 -0.00000 2.12112 A12 1.92524 0.00000 0.00000 0.00000 0.00000 1.92524 A13 2.21875 0.00000 0.00000 0.00000 0.00000 2.21875 A14 2.13919 -0.00000 0.00000 -0.00000 -0.00000 2.13919 A15 1.93450 0.00000 0.00000 0.00000 0.00000 1.93450 A16 1.87756 -0.00000 0.00000 -0.00000 -0.00000 1.87756 A17 1.91910 0.00000 0.00000 0.00000 0.00000 1.91910 A18 1.92570 -0.00000 0.00000 0.00000 0.00000 1.92570 A19 1.88581 0.00000 0.00000 0.00000 0.00000 1.88581 A20 1.92151 0.00000 0.00000 -0.00000 -0.00000 1.92151 A21 1.83263 0.00000 0.00000 0.00000 0.00000 1.83263 A22 1.94308 -0.00000 0.00000 0.00000 0.00000 1.94308 A23 1.95931 -0.00000 0.00000 -0.00000 -0.00000 1.95931 A24 1.91532 -0.00000 0.00000 0.00000 0.00000 1.91532 A25 1.97051 -0.00000 0.00000 0.00000 0.00000 1.97051 A26 1.84494 0.00000 0.00000 -0.00000 -0.00000 1.84494 A27 2.09276 0.00000 0.00000 0.00000 0.00000 2.09276 A28 2.11351 0.00000 0.00000 -0.00000 -0.00000 2.11351 A29 2.07288 -0.00000 0.00000 -0.00000 -0.00000 2.07288 A30 2.07531 0.00000 0.00000 0.00000 0.00000 2.07531 A31 2.13493 -0.00000 0.00000 -0.00000 -0.00000 2.13493 A32 2.07045 0.00000 0.00000 0.00000 0.00000 2.07045 A33 2.06678 -0.00000 0.00000 -0.00000 -0.00000 2.06678 A34 2.08972 -0.00000 0.00000 -0.00000 -0.00000 2.08972 A35 2.12474 0.00000 0.00000 0.00000 0.00000 2.12474 A36 2.05626 0.00000 0.00000 0.00000 0.00000 2.05626 A37 2.07205 -0.00000 0.00000 -0.00000 -0.00000 2.07205 A38 2.15264 -0.00000 0.00000 -0.00000 -0.00000 2.15264 A39 2.11738 -0.00000 0.00000 -0.00000 -0.00000 2.11738 A40 2.05698 0.00000 0.00000 -0.00000 -0.00000 2.05698 A41 2.11133 0.00000 0.00000 -0.00000 -0.00000 2.11133 A42 2.11337 -0.00000 0.00000 0.00000 0.00000 2.11337 A43 2.22921 -0.00000 0.00000 -0.00000 -0.00000 2.22921 A44 2.04357 0.00000 0.00000 0.00000 0.00000 2.04357 A45 2.01020 0.00000 0.00000 0.00000 0.00000 2.01020 A46 1.96628 -0.00000 0.00000 -0.00000 -0.00000 1.96628 A47 2.19193 -0.00000 0.00000 -0.00000 -0.00000 2.19193 A48 2.12377 0.00000 0.00000 0.00000 0.00000 2.12377 A49 1.94757 0.00000 0.00000 0.00000 0.00000 1.94758 A50 2.10236 -0.00000 0.00000 -0.00000 -0.00000 2.10236 A51 2.23321 -0.00000 0.00000 0.00000 0.00000 2.23321 A52 1.99908 0.00000 0.00000 -0.00000 -0.00000 1.99908 A53 2.09328 -0.00000 0.00000 -0.00000 -0.00000 2.09328 A54 2.19076 0.00000 0.00000 0.00000 0.00000 2.19076 A55 2.12246 -0.00000 0.00000 0.00000 0.00000 2.12246 A56 2.08037 0.00000 0.00000 -0.00000 -0.00000 2.08037 A57 2.08036 0.00000 0.00000 -0.00000 -0.00000 2.08036 A58 2.10554 0.00000 0.00000 0.00000 0.00000 2.10554 A59 2.10442 -0.00000 0.00000 0.00000 0.00000 2.10442 A60 2.07321 -0.00000 0.00000 -0.00000 -0.00000 2.07321 A61 2.08986 0.00000 0.00000 0.00000 0.00000 2.08986 A62 2.10170 0.00000 0.00000 -0.00000 -0.00000 2.10170 A63 2.09162 -0.00000 0.00000 -0.00000 -0.00000 2.09162 A64 2.09527 -0.00000 0.00000 -0.00000 -0.00000 2.09527 A65 2.09238 0.00000 0.00000 0.00000 0.00000 2.09238 A66 2.09554 0.00000 0.00000 0.00000 0.00000 2.09554 A67 2.09022 -0.00000 0.00000 -0.00000 -0.00000 2.09022 A68 2.09117 0.00000 0.00000 0.00000 0.00000 2.09117 A69 2.10179 0.00000 0.00000 0.00000 0.00000 2.10179 A70 2.10512 0.00000 0.00000 0.00000 0.00000 2.10512 A71 2.07568 0.00000 0.00000 -0.00000 -0.00000 2.07568 A72 2.10239 -0.00000 0.00000 -0.00000 -0.00000 2.10239 A73 3.14039 0.00000 0.00000 0.00000 0.00000 3.14039 A74 3.14133 -0.00000 0.00000 0.00000 0.00000 3.14133 D1 -0.00331 0.00000 0.00000 0.00000 0.00000 -0.00331 D2 3.08612 0.00000 0.00000 0.00000 0.00000 3.08612 D3 -0.00231 -0.00000 0.00000 0.00000 0.00000 -0.00231 D4 3.13036 -0.00000 0.00000 0.00001 0.00001 3.13037 D5 -2.86311 -0.00000 0.00000 -0.00000 -0.00000 -2.86312 D6 -0.79163 -0.00000 0.00000 -0.00000 -0.00000 -0.79163 D7 1.27285 -0.00000 0.00000 -0.00000 -0.00000 1.27285 D8 0.00409 -0.00000 0.00000 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0.00822 D27 -3.08352 -0.00000 0.00000 -0.00000 -0.00000 -3.08352 D28 -0.01022 0.00000 0.00000 0.00000 0.00000 -0.01022 D29 -3.14069 0.00000 0.00000 -0.00000 -0.00000 -3.14069 D30 1.21083 0.00000 0.00000 0.00000 0.00000 1.21083 D31 -0.87924 0.00000 0.00000 0.00000 0.00000 -0.87924 D32 -2.93236 -0.00000 0.00000 0.00000 0.00000 -2.93236 D33 -2.99446 0.00000 0.00000 0.00000 0.00000 -2.99446 D34 1.19865 -0.00000 0.00000 -0.00000 -0.00000 1.19865 D35 -0.85447 -0.00000 0.00000 0.00000 0.00000 -0.85447 D36 -0.89297 0.00000 0.00000 0.00000 0.00000 -0.89297 D37 -2.98304 -0.00000 0.00000 -0.00000 -0.00000 -2.98304 D38 1.24702 -0.00000 0.00000 0.00000 0.00000 1.24702 D39 -0.07081 -0.00000 0.00000 0.00000 0.00000 -0.07081 D40 -3.11477 -0.00000 0.00000 0.00000 0.00000 -3.11477 D41 1.95042 0.00000 0.00000 0.00000 0.00000 1.95042 D42 -1.09354 0.00000 0.00000 0.00000 0.00000 -1.09354 D43 -2.20289 0.00000 0.00000 0.00000 0.00000 -2.20288 D44 1.03634 0.00000 0.00000 0.00000 0.00000 1.03634 D45 0.08882 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0.00000 0.00000 0.00000 -3.10264 D64 0.10828 -0.00000 0.00000 0.00000 0.00000 0.10829 D65 0.10687 0.00000 0.00000 0.00000 0.00000 0.10687 D66 -2.96539 0.00000 0.00000 0.00000 0.00000 -2.96539 D67 -0.04617 -0.00000 0.00000 -0.00000 -0.00000 -0.04617 D68 3.02264 0.00000 0.00000 -0.00000 -0.00000 3.02264 D69 3.03001 0.00000 0.00000 0.00000 0.00000 3.03001 D70 -0.05150 -0.00000 0.00000 -0.00000 -0.00000 -0.05150 D71 0.09394 -0.00000 0.00000 -0.00000 -0.00000 0.09394 D72 -3.10423 -0.00000 0.00000 0.00000 0.00000 -3.10423 D73 -3.07043 -0.00000 0.00000 -0.00000 -0.00000 -3.07043 D74 0.01459 -0.00000 0.00000 0.00000 0.00000 0.01459 D75 0.00763 0.00000 0.00000 -0.00000 -0.00000 0.00762 D76 3.13737 0.00000 0.00000 0.00000 0.00000 3.13738 D77 -3.12421 -0.00000 0.00000 -0.00001 -0.00001 -3.12422 D78 0.00554 -0.00000 0.00000 -0.00000 -0.00000 0.00554 D79 -3.06105 -0.00000 0.00000 -0.00007 -0.00007 -3.06112 D80 0.08039 -0.00000 0.00000 -0.00007 -0.00007 0.08032 D81 0.09298 -0.00000 0.00000 -0.00008 -0.00008 0.09290 D82 -3.04877 -0.00000 0.00000 -0.00007 -0.00007 -3.04884 D83 -3.13844 0.00000 0.00000 -0.00000 -0.00000 -3.13844 D84 0.01037 -0.00000 0.00000 -0.00001 -0.00001 0.01037 D85 0.00331 0.00000 0.00000 -0.00000 -0.00000 0.00330 D86 -3.13107 -0.00000 0.00000 -0.00001 -0.00001 -3.13107 D87 3.13867 0.00000 0.00000 0.00000 0.00000 3.13867 D88 -0.00176 -0.00000 0.00000 0.00000 0.00000 -0.00176 D89 -0.00307 0.00000 0.00000 0.00000 0.00000 -0.00307 D90 3.13968 -0.00000 0.00000 0.00000 0.00000 3.13969 D91 -0.00119 -0.00000 0.00000 0.00000 0.00000 -0.00119 D92 -3.14033 -0.00000 0.00000 -0.00000 -0.00000 -3.14033 D93 3.13330 -0.00000 0.00000 0.00001 0.00001 3.13331 D94 -0.00583 0.00000 0.00000 0.00000 0.00000 -0.00582 D95 -0.00119 0.00000 0.00000 0.00000 0.00000 -0.00119 D96 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 D97 3.13796 0.00000 0.00000 0.00000 0.00000 3.13796 D98 -0.00250 0.00000 0.00000 0.00000 0.00000 -0.00250 D99 0.00142 0.00000 0.00000 -0.00000 -0.00000 0.00142 D100 -3.14100 0.00000 0.00000 -0.00000 -0.00000 -3.14100 D101 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D102 -0.00054 0.00000 0.00000 0.00000 0.00000 -0.00054 D103 0.00073 -0.00000 0.00000 -0.00000 -0.00000 0.00073 D104 3.14114 0.00000 0.00000 -0.00000 -0.00000 3.14114 D105 -3.14003 -0.00000 0.00000 -0.00000 -0.00000 -3.14003 D106 0.00038 0.00000 0.00000 -0.00000 -0.00000 0.00038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000270 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-1.516543D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230436 5.330085 7.763599 2 9 0 -0.203584 7.355406 1.467823 3 9 0 3.054919 10.102382 4.835536 4 8 0 2.795757 5.892482 5.092404 5 1 0 1.848598 5.713656 5.056495 6 7 0 4.825381 6.250021 1.486282 7 7 0 4.794773 8.246457 2.542999 8 7 0 4.713264 7.233254 3.433528 9 7 0 1.924307 7.702738 8.770838 10 7 0 -0.168176 9.200038 15.905340 11 6 0 4.864254 7.603949 1.395705 12 6 0 4.719679 6.055164 2.783236 13 6 0 4.478088 7.503281 4.826037 14 6 0 2.992696 7.285283 5.184378 15 6 0 2.086291 8.055934 4.170266 16 6 0 1.291248 7.347082 3.270553 17 6 0 0.557307 8.048015 2.330706 18 6 0 0.529584 9.442625 2.312423 19 6 0 1.357698 10.111244 3.179559 20 6 0 2.140988 9.441468 4.067296 21 6 0 2.641613 7.810413 6.510102 22 6 0 2.259322 7.094469 7.629693 23 6 0 1.765560 5.490817 9.380489 24 6 0 1.654983 6.829081 9.751420 25 6 0 1.266453 7.316553 11.080808 26 6 0 1.070408 6.442313 12.152829 27 6 0 0.701184 6.922702 13.394973 28 6 0 0.523252 8.296113 13.582258 29 6 0 0.719765 9.179052 12.516722 30 6 0 1.088559 8.688662 11.278708 31 6 0 0.141665 8.795880 14.864532 32 1 0 4.952232 8.129964 0.460005 33 1 0 4.647801 5.111006 3.294409 34 1 0 1.281018 6.268610 3.235141 35 1 0 -0.185343 9.941239 1.667085 36 1 0 2.660959 8.883479 6.635185 37 1 0 1.585648 4.618593 9.986067 38 1 0 1.211312 5.378257 12.027237 39 1 0 0.551712 6.243769 14.221540 40 1 0 0.581722 10.239941 12.665861 41 1 0 1.242943 9.360583 10.447649 42 1 0 4.763419 8.531834 5.012631 43 1 0 5.075307 6.832111 5.440654 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.047211 0.000000 3 F 5.659342 5.431870 0.000000 4 O 2.787681 4.926843 4.225684 0.000000 5 H 2.760677 4.448074 4.556858 0.964561 0.000000 6 N 6.854542 5.149050 5.403029 4.153471 4.679247 7 N 6.506590 5.189754 3.424511 4.004587 4.627384 8 N 5.341910 5.296632 3.598282 2.868165 3.626225 9 N 2.595714 7.614630 4.745859 4.191340 4.214086 10 N 9.328334 14.554924 11.564736 11.689500 11.572367 11 C 7.256551 5.074441 4.620422 4.568739 5.105758 12 C 5.614810 5.259227 4.833564 3.010016 3.677967 13 C 4.289987 5.763464 2.963247 2.344325 3.189057 14 C 3.325090 4.902439 2.839298 1.409658 1.948159 15 C 4.512547 3.610743 2.359825 2.456462 2.515585 16 C 5.013763 2.341885 3.626484 2.774626 2.483608 17 C 6.301019 1.342844 4.090558 4.157398 3.814000 18 C 7.037131 2.367988 3.630247 5.046519 4.814037 19 C 6.680912 3.600317 2.371265 4.850252 4.806522 20 C 5.529388 4.075037 1.364651 3.751649 3.867892 21 C 2.809333 5.807474 2.868469 2.389997 2.671748 22 C 1.769695 6.640982 4.181845 2.858387 2.949015 23 C 1.690052 8.364478 6.601938 4.428354 4.330528 24 C 2.555302 8.505837 6.069616 4.887230 4.829491 25 C 3.984870 9.724813 7.068443 6.342534 6.261032 26 C 4.674191 10.799359 8.418859 7.288948 7.175966 27 C 6.048752 11.969241 9.429443 8.624456 8.503444 28 C 6.750451 12.172623 9.283162 9.111495 9.006345 29 C 6.299909 11.236389 8.081220 8.380441 8.302905 30 C 4.993988 9.985022 6.883287 7.000251 6.938606 31 C 8.173001 13.478352 10.524959 10.534155 10.421675 32 H 8.281907 5.310187 5.160959 5.578156 6.049695 33 H 5.085795 5.648866 5.461335 2.696953 3.362093 34 H 4.721139 2.551192 4.517278 2.425970 1.986820 35 H 8.016621 2.593563 4.534792 6.083765 5.787701 36 H 3.753036 6.102642 2.208997 3.368146 3.633176 37 H 2.421020 9.124253 7.665421 5.199529 5.056579 38 H 4.384010 10.835695 8.799819 7.132097 7.007843 39 H 6.734830 12.824333 10.452369 9.407459 9.271515 40 H 7.131418 11.590224 8.212772 9.008863 8.943975 41 H 4.942083 9.313992 5.943849 6.566400 6.536929 42 H 4.922909 6.214561 2.327436 3.293059 4.054656 43 H 3.968054 6.627512 3.891376 2.490086 3.436593 6 7 8 9 10 6 N 0.000000 7 N 2.259058 0.000000 8 N 2.184281 1.351394 0.000000 9 N 7.974420 6.879039 6.040329 0.000000 10 N 15.541797 14.286088 13.536720 7.584294 0.000000 11 C 1.357510 1.316787 2.076761 7.940128 15.440283 12 C 1.315764 2.205701 1.345666 6.810285 14.351688 13 C 3.584025 2.421748 1.437812 4.703513 12.133330 14 C 4.255163 3.338895 2.455308 3.765424 11.340036 15 C 4.238833 3.165465 2.849662 4.616953 12.004314 16 C 4.108195 3.689566 3.427786 5.548008 12.853062 17 C 4.707685 4.247419 4.376304 6.592663 13.642733 18 C 5.415635 4.435744 4.862241 6.832539 13.612976 19 C 5.459034 3.961834 4.427997 6.114274 12.849283 20 C 4.904379 3.285439 3.448837 5.019307 12.063574 21 C 5.695826 4.534769 3.753685 2.374247 9.904367 22 C 6.711129 5.799141 4.863013 1.335828 8.877640 23 C 8.500435 7.970003 6.862316 2.299885 7.750570 24 C 8.871260 7.989278 7.030804 1.340654 6.842227 25 C 10.288751 9.284823 8.388584 2.432668 5.374178 26 C 11.309821 10.463014 9.482732 3.708866 4.818763 27 C 12.620555 11.673693 10.743538 4.846350 3.499142 28 C 13.000286 11.836959 11.030983 5.046267 2.586864 29 C 12.128723 10.814369 10.111310 4.202627 3.503085 30 C 10.761153 9.499693 8.763763 2.821335 4.821474 31 C 14.401256 13.182316 12.410043 6.442506 1.158718 32 H 2.145581 2.092183 3.114969 8.855552 16.307115 33 H 2.144345 3.227579 2.127810 6.642723 14.104942 34 H 3.952388 4.091138 3.570744 5.754518 13.085387 35 H 6.226166 5.333017 5.869400 7.741112 14.257544 36 H 6.175032 4.658856 4.145577 2.549082 9.697422 37 H 9.241417 8.880267 7.717137 3.332180 7.687869 38 H 11.177352 10.536533 9.463430 4.063953 5.616822 39 H 13.433209 12.585811 11.605120 5.807131 3.477492 40 H 12.605995 11.144331 10.552051 4.838506 3.483959 41 H 10.139801 8.737291 8.109658 2.454466 5.639452 42 H 4.200672 2.486263 2.045090 4.782476 11.975735 43 H 4.004791 3.236583 2.078592 4.666575 11.941978 11 12 13 14 15 11 C 0.000000 12 C 2.084437 0.000000 13 C 3.453467 2.515640 0.000000 14 C 4.237725 3.203302 1.543476 0.000000 15 C 3.952158 3.586316 2.540896 1.563297 0.000000 16 C 4.043193 3.696035 3.549631 2.561537 1.394291 17 C 4.429584 4.636980 4.679310 3.828358 2.392036 18 C 4.796923 5.408647 5.066557 4.355362 2.792460 19 C 4.665254 5.283160 4.387391 3.831263 2.395130 20 C 4.234389 4.445842 3.129584 2.573405 1.390431 21 C 5.580305 4.613977 2.510586 1.468525 2.417332 22 C 6.775533 5.533684 3.598685 2.560042 3.594718 23 C 8.821791 7.250451 5.670172 4.725814 5.816281 24 C 8.984309 7.651594 5.716980 4.780739 5.730661 25 C 10.335762 9.075548 7.033607 6.144004 6.998172 26 C 11.465530 10.062621 8.149836 7.277713 8.207138 27 C 12.719185 11.380240 9.382363 8.532078 9.396699 28 C 12.955132 11.800454 9.640576 8.811601 9.543918 29 C 11.972249 10.977192 8.722376 7.906697 8.531830 30 C 10.635141 9.606945 7.384511 6.537283 7.205954 31 C 14.322459 13.207098 11.011210 10.203708 10.894789 32 H 1.077018 3.123504 4.436190 5.183914 4.688831 33 H 3.141129 1.076057 2.845640 3.322474 4.000132 34 H 4.243375 3.474791 3.778441 2.786214 2.171969 35 H 5.570907 6.356620 6.137606 5.433727 3.870479 36 H 5.826135 5.203384 2.912030 2.183832 2.662874 37 H 9.667260 7.985403 6.581303 5.669854 6.774180 38 H 11.459806 9.910519 8.188091 7.323578 8.346709 39 H 13.599638 12.175480 10.260520 9.418782 10.327972 40 H 12.341189 11.502231 9.172449 8.397345 8.899930 41 H 9.906429 9.041942 6.746722 5.922038 6.466753 42 H 3.735410 3.332568 1.083584 2.172291 2.846590 43 H 4.123334 2.791413 1.088527 2.146697 3.470712 16 17 18 19 20 16 C 0.000000 17 C 1.383217 0.000000 18 C 2.426819 1.395005 0.000000 19 C 2.766458 2.370251 1.372861 0.000000 20 C 2.396520 2.732306 2.382478 1.360228 0.000000 21 C 3.540175 4.676338 4.974464 4.246737 2.979642 22 C 4.472481 5.646714 6.064585 5.451381 4.267679 23 C 6.403281 7.595958 8.191580 7.743786 6.631637 24 C 6.511702 7.599848 7.964660 7.351893 6.274554 25 C 7.810354 8.809212 9.052499 8.381429 7.380341 26 C 8.930969 9.965725 10.301843 9.698617 8.690048 27 C 10.150475 11.122276 11.366722 10.721590 9.768458 28 C 10.383724 11.254339 11.328005 10.592787 9.719229 29 C 9.443217 10.249906 10.209474 9.405241 8.572138 30 C 8.122282 8.986623 9.015275 8.227538 7.326581 31 C 11.740566 12.562996 12.574745 11.821485 10.999745 32 H 4.681335 4.777197 4.971354 4.923629 4.757698 33 H 4.033243 5.127074 6.056974 5.986681 5.063039 34 H 1.079101 2.123215 3.389754 3.843801 3.391026 35 H 3.388375 2.139210 1.084526 2.167361 3.379733 36 H 3.944283 4.863321 4.851976 3.891946 2.678764 37 H 7.254616 8.451212 9.125315 8.749270 7.655089 38 H 8.975643 10.078594 10.552794 10.035139 8.985246 39 H 11.031243 12.026940 12.331271 11.727418 10.763817 40 H 9.856159 10.565064 10.384224 9.518857 8.775203 41 H 7.454343 8.250921 8.166855 7.307653 6.443752 42 H 4.061336 5.011805 5.103531 4.177754 2.932276 43 H 4.392452 5.618053 6.104442 5.448475 4.159938 21 22 23 24 25 21 C 0.000000 22 C 1.382826 0.000000 23 C 3.793035 2.425033 0.000000 24 C 3.527407 2.222022 1.393115 0.000000 25 C 4.798575 3.597958 2.544308 1.468283 0.000000 26 C 6.015045 4.722032 3.012383 2.501617 1.397126 27 C 7.207964 5.974591 4.393094 3.767489 2.414540 28 C 7.398564 6.315925 5.202680 4.255387 2.787317 29 C 6.453384 5.531616 4.953052 3.747518 2.414461 30 C 5.091454 4.150596 3.779918 2.472142 1.397675 31 C 8.775955 7.728011 6.605695 5.683515 4.215462 32 H 6.484192 7.728418 9.833362 9.944574 11.271560 33 H 4.653200 5.332321 6.744771 7.321321 8.770745 34 H 3.867007 4.577249 6.213295 6.551020 7.915357 35 H 5.998909 7.045082 9.116407 8.856003 9.880023 36 H 1.080505 2.085885 4.455176 3.865677 4.915635 37 H 4.835816 3.483719 1.076972 2.223989 2.929049 38 H 6.196768 4.835504 2.706499 2.735156 2.157721 39 H 8.141766 6.862366 5.047390 4.641312 3.394985 40 H 6.931027 6.170196 5.894856 4.613006 3.395210 41 H 4.456858 3.756218 4.048092 2.657633 2.139977 42 H 2.695353 3.896862 6.108448 5.917590 7.108337 43 H 2.832606 3.576380 5.317499 5.502848 6.823005 26 27 28 29 30 26 C 0.000000 27 C 1.382035 0.000000 28 C 2.404001 1.397495 0.000000 29 C 2.783004 2.421319 1.397700 0.000000 30 C 2.410499 2.783389 2.404165 1.381727 0.000000 31 C 3.708796 2.445703 1.428146 2.448108 3.710288 32 H 12.435388 13.669026 13.850523 12.821030 11.501498 33 H 9.645814 10.994517 11.532417 10.818019 9.445468 34 H 8.921866 10.197363 10.571083 9.743378 8.401944 35 H 11.125207 12.142522 12.049061 10.913971 9.776250 36 H 6.239676 7.306168 7.292230 6.200652 4.906394 37 H 2.878591 4.208542 5.252183 5.286942 4.299242 38 H 1.080668 2.125145 3.377188 3.863581 3.396197 39 H 2.141969 1.080049 2.149792 3.398608 3.863415 40 H 3.863159 3.398522 2.149807 1.080178 2.141855 41 H 3.384333 3.863092 3.387746 2.141899 1.079801 42 H 8.305834 9.452762 9.564157 8.548767 7.265873 43 H 7.825884 9.078125 9.441940 8.634212 7.309160 31 32 33 34 35 31 C 0.000000 32 H 15.201164 0.000000 33 H 12.951884 4.152184 0.000000 34 H 11.955247 4.964256 3.560729 0.000000 35 H 13.251090 5.579646 7.024145 4.254082 0.000000 36 H 8.606781 6.629522 5.416630 4.505782 5.822568 37 H 6.582874 10.696237 7.375469 6.956318 10.033565 38 H 4.568866 12.464639 9.388459 8.837338 11.406323 39 H 2.663615 14.570592 11.724474 11.010607 13.108351 40 H 2.667043 13.135307 11.430796 10.256654 11.029536 41 H 4.586999 10.725031 8.990040 7.847421 8.914901 42 H 10.885324 4.574227 3.829846 4.517607 6.137536 43 H 10.816963 5.148439 2.784122 4.424754 7.181987 36 37 38 39 40 36 H 0.000000 37 H 5.529373 0.000000 38 H 6.592593 2.209885 0.000000 39 H 8.304805 4.652897 2.449316 0.000000 40 H 6.521677 6.307830 4.943703 4.288407 0.000000 41 H 4.095520 4.776712 4.284276 4.943135 2.476075 42 H 2.678932 7.081438 8.471553 10.381606 8.886853 43 H 3.385866 6.143140 7.773495 9.895101 9.165655 41 42 43 41 H 0.000000 42 H 6.528400 0.000000 43 H 6.793393 1.780319 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3366375 0.0584630 0.0557307 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.4822404611 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.4469944839 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-47478.chk" B after Tr= 0.000062 -0.000036 0.000020 Rot= 1.000000 0.000001 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2896. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 1217 919. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2896. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 2417 1984. Error on total polarization charges = 0.00602 SCF Done: E(RPW6B95D3) = -1756.79213802 A.U. after 6 cycles NFock= 6 Conv=0.17D-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 -0.000000523 -0.000000037 -0.000000226 2 9 -0.000001017 0.000001102 0.000000356 3 9 0.000000383 -0.000000160 -0.000000025 4 8 -0.000000876 -0.000000020 -0.000000275 5 1 -0.000000880 0.000000226 -0.000000122 6 7 -0.000001191 -0.000000515 -0.000000514 7 7 -0.000000523 -0.000000577 -0.000000358 8 7 -0.000000608 -0.000000560 -0.000000482 9 7 0.000000401 -0.000000040 -0.000000098 10 7 0.000002030 0.000000125 0.000000493 11 6 -0.000001033 -0.000000445 -0.000000436 12 6 -0.000001332 -0.000000512 -0.000000490 13 6 -0.000000326 -0.000000556 -0.000000402 14 6 -0.000000417 -0.000000159 -0.000000038 15 6 -0.000000396 0.000000353 -0.000000102 16 6 -0.000000633 0.000000551 0.000000247 17 6 -0.000000601 0.000000792 0.000000339 18 6 -0.000000172 0.000000864 0.000000371 19 6 0.000000234 0.000000458 0.000000388 20 6 0.000000106 0.000000108 0.000000144 21 6 -0.000000008 -0.000000113 0.000000027 22 6 0.000000014 0.000000024 -0.000000223 23 6 -0.000000277 -0.000000149 -0.000000028 24 6 0.000000231 0.000000061 0.000000039 25 6 0.000000610 0.000000042 0.000000175 26 6 0.000000490 -0.000000018 0.000000204 27 6 0.000000887 0.000000064 0.000000227 28 6 0.000001341 0.000000093 0.000000348 29 6 0.000001435 0.000000030 0.000000360 30 6 0.000001066 0.000000122 0.000000288 31 6 0.000001731 0.000000079 0.000000354 32 1 -0.000000903 -0.000000440 -0.000000442 33 1 -0.000001400 -0.000000546 -0.000000596 34 1 -0.000001026 0.000000545 0.000000053 35 1 -0.000000140 0.000001115 0.000000546 36 1 0.000000381 -0.000000252 -0.000000007 37 1 -0.000000461 -0.000000115 -0.000000024 38 1 0.000000181 -0.000000086 0.000000002 39 1 0.000000813 0.000000018 0.000000175 40 1 0.000001803 0.000000090 0.000000436 41 1 0.000001143 0.000000035 0.000000275 42 1 -0.000000033 -0.000000786 -0.000000387 43 1 -0.000000502 -0.000000809 -0.000000572 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002030 RMS 0.000000595 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000145 RMS 0.000000043 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= 1.73D-11 DEPred=-1.52D-11 R=-1.14D+00 Trust test=-1.14D+00 RLast= 1.47D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 0 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 Eigenvalues --- 0.00118 0.00374 0.00562 0.00670 0.01092 Eigenvalues --- 0.01192 0.01448 0.01524 0.01620 0.01842 Eigenvalues --- 0.01854 0.01887 0.01987 0.02093 0.02122 Eigenvalues --- 0.02124 0.02156 0.02182 0.02189 0.02216 Eigenvalues --- 0.02229 0.02235 0.02254 0.02260 0.02309 Eigenvalues --- 0.02316 0.02379 0.02430 0.02508 0.02523 Eigenvalues --- 0.02589 0.03442 0.04340 0.05220 0.05444 Eigenvalues --- 0.05612 0.06220 0.06337 0.07063 0.07480 Eigenvalues --- 0.08066 0.08121 0.09301 0.12795 0.13340 Eigenvalues --- 0.15384 0.15740 0.15838 0.15917 0.15987 Eigenvalues --- 0.16002 0.16007 0.16011 0.16043 0.16127 Eigenvalues --- 0.16250 0.16658 0.19948 0.21680 0.22053 Eigenvalues --- 0.22840 0.23067 0.23343 0.23425 0.23656 Eigenvalues --- 0.23944 0.24360 0.24790 0.24909 0.24939 Eigenvalues --- 0.25208 0.25849 0.25875 0.26305 0.26692 Eigenvalues --- 0.27597 0.31336 0.33003 0.34352 0.34673 Eigenvalues --- 0.34937 0.35396 0.35500 0.35800 0.35862 Eigenvalues --- 0.35884 0.35951 0.35999 0.36098 0.36286 Eigenvalues --- 0.36454 0.36566 0.37041 0.38380 0.39857 Eigenvalues --- 0.40607 0.41202 0.41747 0.42306 0.43012 Eigenvalues --- 0.43751 0.44637 0.45067 0.46122 0.46270 Eigenvalues --- 0.46810 0.47257 0.47452 0.47828 0.49460 Eigenvalues --- 0.49959 0.51695 0.52344 0.52817 0.53536 Eigenvalues --- 0.53623 0.54434 0.54755 0.56347 0.57064 Eigenvalues --- 0.60987 0.67491 1.28703 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 182 181 180 179 178 177 176 175 174 173 RFO step: Lambda=-1.78950448D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.17850229D-03 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 3.34424 0.00000 0.00000 0.00000 0.00000 3.34424 R2 3.19374 0.00000 0.00000 0.00000 0.00000 3.19374 R3 2.53761 0.00000 0.00000 0.00000 0.00000 2.53761 R4 2.57882 -0.00000 0.00000 -0.00000 -0.00000 2.57882 R5 1.82276 -0.00000 0.00000 -0.00000 -0.00000 1.82276 R6 2.66387 -0.00000 0.00000 -0.00000 -0.00000 2.66387 R7 2.56532 0.00000 0.00000 0.00000 0.00000 2.56532 R8 2.48643 -0.00000 0.00000 -0.00000 -0.00000 2.48643 R9 2.55376 -0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48837 -0.00000 0.00000 -0.00000 -0.00000 2.48837 R11 2.54294 -0.00000 0.00000 0.00000 0.00000 2.54294 R12 2.71707 -0.00000 0.00000 -0.00000 -0.00000 2.71707 R13 2.52435 -0.00000 0.00000 0.00000 0.00000 2.52435 R14 2.53347 0.00000 0.00000 0.00000 0.00000 2.53347 R15 2.18966 -0.00000 0.00000 -0.00000 -0.00000 2.18966 R16 2.03527 0.00000 0.00000 0.00000 0.00000 2.03527 R17 2.03345 -0.00000 0.00000 -0.00000 -0.00000 2.03345 R18 2.91675 -0.00000 0.00000 0.00000 0.00000 2.91675 R19 2.04768 -0.00000 0.00000 -0.00000 -0.00000 2.04768 R20 2.05702 -0.00000 0.00000 -0.00000 -0.00000 2.05702 R21 2.95420 0.00000 0.00000 0.00000 0.00000 2.95420 R22 2.77511 -0.00000 0.00000 -0.00000 -0.00000 2.77511 R23 2.63483 -0.00000 0.00000 -0.00000 -0.00000 2.63483 R24 2.62753 -0.00000 0.00000 -0.00000 -0.00000 2.62753 R25 2.61390 -0.00000 0.00000 0.00000 0.00000 2.61390 R26 2.03921 -0.00000 0.00000 -0.00000 -0.00000 2.03921 R27 2.63618 0.00000 0.00000 -0.00000 -0.00000 2.63618 R28 2.59433 0.00000 0.00000 -0.00000 -0.00000 2.59433 R29 2.04946 0.00000 0.00000 -0.00000 -0.00000 2.04946 R30 2.57046 -0.00000 0.00000 -0.00000 -0.00000 2.57046 R31 2.61316 -0.00000 0.00000 -0.00000 -0.00000 2.61316 R32 2.04186 -0.00000 0.00000 -0.00000 -0.00000 2.04186 R33 2.63261 0.00000 0.00000 0.00000 0.00000 2.63261 R34 2.03518 0.00000 0.00000 0.00000 0.00000 2.03518 R35 2.77465 0.00000 0.00000 0.00000 0.00000 2.77465 R36 2.64018 0.00000 0.00000 0.00000 0.00000 2.64018 R37 2.64122 0.00000 0.00000 -0.00000 -0.00000 2.64122 R38 2.61167 -0.00000 0.00000 0.00000 0.00000 2.61167 R39 2.04217 0.00000 0.00000 0.00000 0.00000 2.04217 R40 2.64088 -0.00000 0.00000 -0.00000 -0.00000 2.64088 R41 2.04100 -0.00000 0.00000 -0.00000 -0.00000 2.04100 R42 2.64127 -0.00000 0.00000 -0.00000 -0.00000 2.64127 R43 2.69881 -0.00000 0.00000 -0.00000 -0.00000 2.69881 R44 2.61109 -0.00000 0.00000 -0.00000 -0.00000 2.61109 R45 2.04124 -0.00000 0.00000 -0.00000 -0.00000 2.04124 R46 2.04053 -0.00000 0.00000 0.00000 0.00000 2.04053 A1 1.55286 0.00000 0.00000 0.00000 0.00000 1.55286 A2 1.89948 0.00000 0.00000 0.00000 0.00000 1.89948 A3 1.78828 -0.00000 0.00000 0.00000 0.00000 1.78828 A4 1.78391 -0.00000 0.00000 -0.00000 -0.00000 1.78391 A5 1.91521 0.00000 0.00000 0.00000 0.00000 1.91521 A6 2.10281 -0.00000 0.00000 -0.00000 -0.00000 2.10281 A7 2.25650 -0.00000 0.00000 -0.00000 -0.00000 2.25650 A8 1.95894 0.00000 0.00000 -0.00000 -0.00000 1.95894 A9 2.01197 -0.00000 0.00000 -0.00000 -0.00000 2.01197 A10 2.15007 0.00000 0.00000 0.00000 0.00000 2.15007 A11 2.12112 0.00000 0.00000 -0.00000 -0.00000 2.12112 A12 1.92524 -0.00000 0.00000 -0.00000 -0.00000 1.92524 A13 2.21875 -0.00000 0.00000 -0.00000 -0.00000 2.21875 A14 2.13919 0.00000 0.00000 0.00000 0.00000 2.13919 A15 1.93450 -0.00000 0.00000 -0.00000 -0.00000 1.93450 A16 1.87756 0.00000 0.00000 0.00000 0.00000 1.87756 A17 1.91910 -0.00000 0.00000 -0.00000 -0.00000 1.91910 A18 1.92570 0.00000 0.00000 0.00000 0.00000 1.92570 A19 1.88581 0.00000 0.00000 -0.00000 -0.00000 1.88581 A20 1.92151 -0.00000 0.00000 0.00000 0.00000 1.92151 A21 1.83263 -0.00000 0.00000 -0.00000 -0.00000 1.83263 A22 1.94308 -0.00000 0.00000 -0.00000 -0.00000 1.94308 A23 1.95931 0.00000 0.00000 0.00000 0.00000 1.95931 A24 1.91532 0.00000 0.00000 -0.00000 -0.00000 1.91532 A25 1.97051 -0.00000 0.00000 -0.00000 -0.00000 1.97051 A26 1.84494 -0.00000 0.00000 0.00000 0.00000 1.84494 A27 2.09276 -0.00000 0.00000 -0.00000 -0.00000 2.09276 A28 2.11351 0.00000 0.00000 0.00000 0.00000 2.11351 A29 2.07288 0.00000 0.00000 0.00000 0.00000 2.07288 A30 2.07531 -0.00000 0.00000 -0.00000 -0.00000 2.07531 A31 2.13493 -0.00000 0.00000 0.00000 0.00000 2.13493 A32 2.07045 0.00000 0.00000 -0.00000 -0.00000 2.07045 A33 2.06678 0.00000 0.00000 0.00000 0.00000 2.06678 A34 2.08972 0.00000 0.00000 0.00000 0.00000 2.08972 A35 2.12474 -0.00000 0.00000 -0.00000 -0.00000 2.12474 A36 2.05626 -0.00000 0.00000 -0.00000 -0.00000 2.05626 A37 2.07205 0.00000 0.00000 0.00000 0.00000 2.07205 A38 2.15264 0.00000 0.00000 -0.00000 -0.00000 2.15264 A39 2.11738 0.00000 0.00000 0.00000 0.00000 2.11738 A40 2.05698 0.00000 0.00000 0.00000 0.00000 2.05698 A41 2.11133 -0.00000 0.00000 -0.00000 -0.00000 2.11133 A42 2.11337 0.00000 0.00000 -0.00000 -0.00000 2.11337 A43 2.22921 0.00000 0.00000 0.00000 0.00000 2.22921 A44 2.04357 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 2.09162 A64 2.09527 0.00000 0.00000 0.00000 0.00000 2.09527 A65 2.09238 -0.00000 0.00000 -0.00000 -0.00000 2.09238 A66 2.09554 -0.00000 0.00000 -0.00000 -0.00000 2.09554 A67 2.09022 0.00000 0.00000 0.00000 0.00000 2.09022 A68 2.09117 -0.00000 0.00000 -0.00000 -0.00000 2.09117 A69 2.10179 -0.00000 0.00000 -0.00000 -0.00000 2.10179 A70 2.10512 -0.00000 0.00000 -0.00000 -0.00000 2.10512 A71 2.07568 -0.00000 0.00000 0.00000 0.00000 2.07568 A72 2.10239 0.00000 0.00000 0.00000 0.00000 2.10239 A73 3.14039 -0.00000 0.00000 -0.00000 -0.00000 3.14039 A74 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D1 -0.00331 -0.00000 0.00000 -0.00000 -0.00000 -0.00331 D2 3.08612 -0.00000 0.00000 -0.00000 -0.00000 3.08612 D3 -0.00231 0.00000 0.00000 -0.00000 -0.00000 -0.00231 D4 3.13037 -0.00000 0.00000 -0.00001 -0.00001 3.13036 D5 -2.86312 0.00000 0.00000 0.00000 0.00000 -2.86311 D6 -0.79163 0.00000 0.00000 0.00000 0.00000 -0.79163 D7 1.27285 0.00000 0.00000 0.00000 0.00000 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0.00000 -3.13603 D63 -3.10264 -0.00000 0.00000 -0.00000 -0.00000 -3.10264 D64 0.10829 0.00000 0.00000 -0.00000 -0.00000 0.10828 D65 0.10687 -0.00000 0.00000 -0.00000 -0.00000 0.10687 D66 -2.96539 -0.00000 0.00000 -0.00000 -0.00000 -2.96539 D67 -0.04617 0.00000 0.00000 0.00000 0.00000 -0.04617 D68 3.02264 0.00000 0.00000 0.00000 0.00000 3.02264 D69 3.03001 0.00000 0.00000 -0.00000 -0.00000 3.03001 D70 -0.05150 0.00000 0.00000 0.00000 0.00000 -0.05150 D71 0.09394 0.00000 0.00000 0.00000 0.00000 0.09394 D72 -3.10423 0.00000 0.00000 -0.00000 -0.00000 -3.10423 D73 -3.07043 0.00000 0.00000 0.00000 0.00000 -3.07043 D74 0.01459 0.00000 0.00000 -0.00000 -0.00000 0.01459 D75 0.00762 -0.00000 0.00000 0.00000 0.00000 0.00762 D76 3.13738 -0.00000 0.00000 -0.00000 -0.00000 3.13738 D77 -3.12422 0.00000 0.00000 0.00001 0.00001 -3.12421 D78 0.00554 0.00000 0.00000 0.00000 0.00000 0.00554 D79 -3.06112 0.00000 0.00000 0.00005 0.00005 -3.06106 D80 0.08032 0.00000 0.00000 0.00005 0.00005 0.08038 D81 0.09290 0.00000 0.00000 0.00006 0.00006 0.09296 D82 -3.04884 0.00000 0.00000 0.00006 0.00006 -3.04878 D83 -3.13844 -0.00000 0.00000 0.00000 0.00000 -3.13844 D84 0.01037 0.00000 0.00000 0.00001 0.00001 0.01037 D85 0.00330 -0.00000 0.00000 0.00000 0.00000 0.00330 D86 -3.13107 0.00000 0.00000 0.00001 0.00001 -3.13107 D87 3.13867 -0.00000 0.00000 -0.00000 -0.00000 3.13867 D88 -0.00176 0.00000 0.00000 -0.00000 -0.00000 -0.00176 D89 -0.00307 -0.00000 0.00000 -0.00000 -0.00000 -0.00307 D90 3.13969 0.00000 0.00000 -0.00000 -0.00000 3.13969 D91 -0.00119 0.00000 0.00000 -0.00000 -0.00000 -0.00119 D92 -3.14033 0.00000 0.00000 0.00000 0.00000 -3.14033 D93 3.13331 0.00000 0.00000 -0.00000 -0.00000 3.13331 D94 -0.00582 -0.00000 0.00000 -0.00000 -0.00000 -0.00583 D95 -0.00119 -0.00000 0.00000 -0.00000 -0.00000 -0.00119 D96 3.14154 -0.00000 0.00000 -0.00000 -0.00000 3.14154 D97 3.13796 -0.00000 0.00000 -0.00000 -0.00000 3.13796 D98 -0.00250 -0.00000 0.00000 -0.00000 -0.00000 -0.00250 D99 0.00142 -0.00000 0.00000 0.00000 0.00000 0.00142 D100 -3.14100 -0.00000 0.00000 0.00000 0.00000 -3.14100 D101 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D102 -0.00054 -0.00000 0.00000 -0.00000 -0.00000 -0.00054 D103 0.00073 0.00000 0.00000 0.00000 0.00000 0.00073 D104 3.14114 -0.00000 0.00000 0.00000 0.00000 3.14114 D105 -3.14003 0.00000 0.00000 0.00000 0.00000 -3.14003 D106 0.00038 -0.00000 0.00000 0.00000 0.00000 0.00038 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=-8.740686D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230420 5.330083 7.763597 2 9 0 -0.203580 7.355433 1.467817 3 9 0 3.054935 10.102381 4.835542 4 8 0 2.795744 5.892481 5.092400 5 1 0 1.848584 5.713662 5.056487 6 7 0 4.825374 6.250010 1.486282 7 7 0 4.794779 8.246444 2.543002 8 7 0 4.713263 7.233241 3.433530 9 7 0 1.924308 7.702738 8.770838 10 7 0 -0.168176 9.200036 15.905341 11 6 0 4.864255 7.603937 1.395707 12 6 0 4.719669 6.055152 2.783237 13 6 0 4.478087 7.503267 4.826039 14 6 0 2.992693 7.285280 5.184377 15 6 0 2.086295 8.055940 4.170265 16 6 0 1.291248 7.347095 3.270550 17 6 0 0.557314 8.048035 2.330703 18 6 0 0.529601 9.442646 2.312422 19 6 0 1.357718 10.111257 3.179561 20 6 0 2.141001 9.441474 4.067298 21 6 0 2.641614 7.810410 6.510102 22 6 0 2.259318 7.094468 7.629693 23 6 0 1.765547 5.490817 9.380487 24 6 0 1.654980 6.829082 9.751420 25 6 0 1.266452 7.316553 11.080808 26 6 0 1.070464 6.442318 12.152844 27 6 0 0.701241 6.922706 13.394988 28 6 0 0.523251 8.296112 13.582259 29 6 0 0.719708 9.179046 12.516709 30 6 0 1.088503 8.688658 11.278694 31 6 0 0.141665 8.795878 14.864533 32 1 0 4.952238 8.129953 0.460008 33 1 0 4.647783 5.110993 3.294408 34 1 0 1.281012 6.268624 3.235136 35 1 0 -0.185320 9.941266 1.667083 36 1 0 2.660967 8.883476 6.635187 37 1 0 1.585624 4.618594 9.986065 38 1 0 1.211418 5.378267 12.027263 39 1 0 0.551815 6.243777 14.221567 40 1 0 0.581621 10.239931 12.665837 41 1 0 1.242844 9.360575 10.447625 42 1 0 4.763426 8.531819 5.012634 43 1 0 5.075300 6.832093 5.440655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.047215 0.000000 3 F 5.659342 5.431870 0.000000 4 O 2.787683 4.926842 4.225684 0.000000 5 H 2.760684 4.448071 4.556857 0.964561 0.000000 6 N 6.854541 5.149046 5.403032 4.153470 4.679243 7 N 6.506589 5.189751 3.424514 4.004586 4.627381 8 N 5.341910 5.296631 3.598285 2.868164 3.626223 9 N 2.595714 7.614633 4.745857 4.191341 4.214091 10 N 9.328333 14.554927 11.564737 11.689501 11.572370 11 C 7.256550 5.074436 4.620424 4.568737 5.105754 12 C 5.614808 5.259224 4.833566 3.010014 3.677963 13 C 4.289987 5.763463 2.963248 2.344325 3.189056 14 C 3.325091 4.902438 2.839299 1.409658 1.948159 15 C 4.512550 3.610743 2.359825 2.456462 2.515584 16 C 5.013766 2.341886 3.626484 2.774625 2.483605 17 C 6.301023 1.342844 4.090558 4.157397 3.813997 18 C 7.037135 2.367988 3.630247 5.046518 4.814034 19 C 6.680914 3.600317 2.371265 4.850251 4.806520 20 C 5.529390 4.075037 1.364651 3.751648 3.867891 21 C 2.809333 5.807475 2.868469 2.389997 2.671750 22 C 1.769695 6.640985 4.181845 2.858387 2.949019 23 C 1.690052 8.364485 6.601937 4.428356 4.330535 24 C 2.555302 8.505843 6.069614 4.887231 4.829496 25 C 3.984870 9.724819 7.068441 6.342535 6.261037 26 C 4.674190 10.799388 8.418854 7.288950 7.175980 27 C 6.048752 11.969267 9.429439 8.624458 8.503457 28 C 6.750450 12.172627 9.283162 9.111496 9.006350 29 C 6.299908 11.236371 8.081223 8.380441 8.302901 30 C 4.993987 9.985003 6.883290 7.000251 6.938601 31 C 8.173000 13.478356 10.524959 10.534156 10.421679 32 H 8.281907 5.310181 5.160962 5.578154 6.049690 33 H 5.085794 5.648864 5.461337 2.696952 3.362090 34 H 4.721144 2.551192 4.517277 2.425969 1.986817 35 H 8.016626 2.593563 4.534792 6.083765 5.787699 36 H 3.753036 6.102643 2.208996 3.368145 3.633177 37 H 2.421021 9.124258 7.665421 5.199532 5.056586 38 H 4.384009 10.835742 8.799810 7.132099 7.007866 39 H 6.734830 12.824373 10.452364 9.407461 9.271533 40 H 7.131417 11.590191 8.212778 9.008863 8.943965 41 H 4.942082 9.313951 5.943856 6.566400 6.536915 42 H 4.922908 6.214560 2.327438 3.293059 4.054656 43 H 3.968052 6.627511 3.891377 2.490086 3.436593 6 7 8 9 10 6 N 0.000000 7 N 2.259058 0.000000 8 N 2.184281 1.351394 0.000000 9 N 7.974419 6.879038 6.040328 0.000000 10 N 15.541797 14.286090 13.536721 7.584295 0.000000 11 C 1.357510 1.316787 2.076760 7.940126 15.440284 12 C 1.315764 2.205701 1.345666 6.810283 14.351688 13 C 3.584025 2.421747 1.437812 4.703511 12.133331 14 C 4.255163 3.338894 2.455308 3.765424 11.340037 15 C 4.238832 3.165464 2.849662 4.616954 12.004316 16 C 4.108193 3.689564 3.427785 5.548010 12.853064 17 C 4.707682 4.247416 4.376303 6.592666 13.642736 18 C 5.415634 4.435742 4.862240 6.832542 13.612979 19 C 5.459034 3.961833 4.427997 6.114275 12.849286 20 C 4.904380 3.285439 3.448838 5.019307 12.063575 21 C 5.695825 4.534769 3.753685 2.374247 9.904368 22 C 6.711128 5.799140 4.863012 1.335828 8.877641 23 C 8.500435 7.970002 6.862316 2.299885 7.750568 24 C 8.871258 7.989277 7.030802 1.340654 6.842227 25 C 10.288750 9.284822 8.388583 2.432668 5.374177 26 C 11.309813 10.463004 9.482721 3.708864 4.818763 27 C 12.620549 11.673685 10.743528 4.846349 3.499141 28 C 13.000286 11.836959 11.030983 5.046268 2.586864 29 C 12.128729 10.814378 10.111320 4.202630 3.503085 30 C 10.761159 9.499703 8.763774 2.821339 4.821474 31 C 14.401256 13.182317 12.410044 6.442507 1.158718 32 H 2.145581 2.092183 3.114969 8.855551 16.307116 33 H 2.144345 3.227579 2.127810 6.642721 14.104942 34 H 3.952384 4.091135 3.570741 5.754521 13.085390 35 H 6.226164 5.333014 5.869399 7.741116 14.257549 36 H 6.175032 4.658856 4.145576 2.549081 9.697423 37 H 9.241418 8.880268 7.717138 3.332180 7.687864 38 H 11.177338 10.536514 9.463409 4.063949 5.616822 39 H 13.433199 12.585798 11.605104 5.807129 3.477492 40 H 12.606005 11.144347 10.552069 4.838510 3.483958 41 H 10.139812 8.737310 8.109679 2.454472 5.639452 42 H 4.200672 2.486263 2.045090 4.782475 11.975737 43 H 4.004790 3.236583 2.078591 4.666572 11.941979 11 12 13 14 15 11 C 0.000000 12 C 2.084437 0.000000 13 C 3.453467 2.515639 0.000000 14 C 4.237724 3.203301 1.543477 0.000000 15 C 3.952156 3.586316 2.540896 1.563297 0.000000 16 C 4.043189 3.696033 3.549630 2.561537 1.394291 17 C 4.429580 4.636978 4.679309 3.828358 2.392036 18 C 4.796920 5.408646 5.066557 4.355362 2.792459 19 C 4.665253 5.283160 4.387391 3.831263 2.395129 20 C 4.234389 4.445843 3.129585 2.573406 1.390431 21 C 5.580304 4.613976 2.510585 1.468524 2.417333 22 C 6.775531 5.533682 3.598684 2.560042 3.594719 23 C 8.821790 7.250450 5.670171 4.725815 5.816283 24 C 8.984307 7.651592 5.716978 4.780739 5.730663 25 C 10.335761 9.075546 7.033605 6.144004 6.998174 26 C 11.465522 10.062611 8.149821 7.277711 8.207147 27 C 12.719178 11.380232 9.382351 8.532077 9.396707 28 C 12.955132 11.800453 9.640577 8.811602 9.543920 29 C 11.972256 10.977199 8.722388 7.906700 8.531826 30 C 10.635147 9.606952 7.384524 6.537286 7.205948 31 C 14.322460 13.207098 11.011211 10.203709 10.894791 32 H 1.077018 3.123504 4.436190 5.183913 4.688829 33 H 3.141129 1.076057 2.845640 3.322474 4.000133 34 H 4.243370 3.474787 3.778440 2.786214 2.171969 35 H 5.570903 6.356619 6.137605 5.433727 3.870479 36 H 5.826134 5.203383 2.912030 2.183831 2.662875 37 H 9.667261 7.985403 6.581303 5.669855 6.774183 38 H 11.459791 9.910501 8.188064 7.323573 8.346722 39 H 13.599627 12.175467 10.260501 9.418780 10.327983 40 H 12.341201 11.502244 9.172470 8.397349 8.899921 41 H 9.906443 9.041957 6.746749 5.922043 6.466740 42 H 3.735411 3.332568 1.083584 2.172291 2.846590 43 H 4.123334 2.791412 1.088527 2.146697 3.470712 16 17 18 19 20 16 C 0.000000 17 C 1.383217 0.000000 18 C 2.426819 1.395005 0.000000 19 C 2.766457 2.370251 1.372861 0.000000 20 C 2.396520 2.732306 2.382478 1.360228 0.000000 21 C 3.540176 4.676339 4.974466 4.246738 2.979643 22 C 4.472483 5.646716 6.064588 5.451382 4.267679 23 C 6.403285 7.595963 8.191585 7.743789 6.631639 24 C 6.511705 7.599853 7.964665 7.351895 6.274555 25 C 7.810357 8.809217 9.052504 8.381432 7.380342 26 C 8.930986 9.965748 10.301865 9.698631 8.690054 27 C 10.150490 11.122297 11.366742 10.721602 9.768464 28 C 10.383727 11.254342 11.328010 10.592790 9.719230 29 C 9.443207 10.249892 10.209461 9.405233 8.572134 30 C 8.122270 8.986608 9.015260 8.227529 7.326576 31 C 11.740569 12.562999 12.574748 11.821488 10.999746 32 H 4.681331 4.777192 4.971350 4.923628 4.757698 33 H 4.033243 5.127073 6.056974 5.986681 5.063040 34 H 1.079101 2.123215 3.389754 3.843800 3.391025 35 H 3.388375 2.139210 1.084526 2.167361 3.379733 36 H 3.944284 4.863322 4.851978 3.891947 2.678764 37 H 7.254620 8.451217 9.125320 8.749273 7.655090 38 H 8.975672 10.078631 10.552829 10.035160 8.985255 39 H 11.031267 12.026971 12.331301 11.727437 10.763826 40 H 9.856139 10.565037 10.384198 9.518840 8.775196 41 H 7.454317 8.250887 8.166822 7.307631 6.443741 42 H 4.061335 5.011804 5.103531 4.177754 2.932276 43 H 4.392451 5.618053 6.104442 5.448475 4.159938 21 22 23 24 25 21 C 0.000000 22 C 1.382826 0.000000 23 C 3.793036 2.425034 0.000000 24 C 3.527406 2.222022 1.393115 0.000000 25 C 4.798575 3.597959 2.544308 1.468283 0.000000 26 C 6.015042 4.722031 3.012384 2.501616 1.397126 27 C 7.207962 5.974591 4.393093 3.767489 2.414540 28 C 7.398565 6.315926 5.202678 4.255386 2.787317 29 C 6.453388 5.531618 4.953050 3.747518 2.414461 30 C 5.091458 4.150598 3.779916 2.472142 1.397675 31 C 8.775956 7.728012 6.605693 5.683515 4.215462 32 H 6.484191 7.728417 9.833361 9.944572 11.271559 33 H 4.653199 5.332320 6.744770 7.321319 8.770743 34 H 3.867008 4.577252 6.213301 6.551025 7.915362 35 H 5.998911 7.045085 9.116413 8.856009 9.880029 36 H 1.080505 2.085884 4.455175 3.865676 4.915635 37 H 4.835817 3.483720 1.076972 2.223988 2.929047 38 H 6.196761 4.835501 2.706501 2.735155 2.157721 39 H 8.141762 6.862365 5.047390 4.641311 3.394985 40 H 6.931033 6.170199 5.894853 4.613006 3.395210 41 H 4.456866 3.756222 4.048090 2.657633 2.139978 42 H 2.695353 3.896861 6.108446 5.917587 7.108336 43 H 2.832605 3.576378 5.317497 5.502844 6.823002 26 27 28 29 30 26 C 0.000000 27 C 1.382035 0.000000 28 C 2.404001 1.397495 0.000000 29 C 2.783004 2.421319 1.397700 0.000000 30 C 2.410499 2.783389 2.404165 1.381727 0.000000 31 C 3.708796 2.445702 1.428146 2.448107 3.710288 32 H 12.435381 13.669021 13.850524 12.821036 11.501504 33 H 9.645804 10.994509 11.532416 10.818025 9.445475 34 H 8.921885 10.197380 10.571086 9.743368 8.401932 35 H 11.125234 12.142547 12.049067 10.913956 9.776233 36 H 6.239671 7.306165 7.292231 6.200657 4.906400 37 H 2.878592 4.208542 5.252179 5.286937 4.299237 38 H 1.080668 2.125146 3.377189 3.863581 3.396197 39 H 2.141969 1.080049 2.149792 3.398608 3.863415 40 H 3.863159 3.398522 2.149807 1.080178 2.141855 41 H 3.384334 3.863093 3.387746 2.141899 1.079801 42 H 8.305816 9.452748 9.564157 8.548783 7.265891 43 H 7.825863 9.078107 9.441939 8.634229 7.309179 31 32 33 34 35 31 C 0.000000 32 H 15.201165 0.000000 33 H 12.951883 4.152184 0.000000 34 H 11.955250 4.964251 3.560726 0.000000 35 H 13.251095 5.579641 7.024145 4.254083 0.000000 36 H 8.606782 6.629522 5.416629 4.505782 5.822570 37 H 6.582870 10.696237 7.375470 6.956323 10.033571 38 H 4.568866 12.464626 9.388440 8.837369 11.406365 39 H 2.663615 14.570583 11.724460 11.010632 13.108389 40 H 2.667043 13.135318 11.430808 10.256635 11.029505 41 H 4.586999 10.725042 8.990054 7.847396 8.914862 42 H 10.885325 4.574227 3.829846 4.517606 6.137536 43 H 10.816963 5.148439 2.784121 4.424753 7.181986 36 37 38 39 40 36 H 0.000000 37 H 5.529373 0.000000 38 H 6.592584 2.209892 0.000000 39 H 8.304800 4.652898 2.449317 0.000000 40 H 6.521686 6.307824 4.943704 4.288407 0.000000 41 H 4.095532 4.776706 4.284276 4.943136 2.476075 42 H 2.678931 7.081438 8.471521 10.381582 8.886881 43 H 3.385865 6.143140 7.773455 9.895073 9.165685 41 42 43 41 H 0.000000 42 H 6.528434 0.000000 43 H 6.793430 1.780319 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3366377 0.0584630 0.0557307 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.4821914007 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.4469454217 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-47478.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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1267. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3178 1049. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 1267. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-15 for 2366 1814. Error on total polarization charges = 0.00602 SCF Done: E(RPW6B95D3) = -1756.79213802 A.U. after 5 cycles NFock= 5 Conv=0.37D-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 -0.000000584 -0.000000086 -0.000000220 2 9 -0.000001003 0.000001105 0.000000359 3 9 0.000000439 -0.000000183 0.000000005 4 8 -0.000000871 -0.000000124 -0.000000173 5 1 -0.000000887 0.000000223 -0.000000039 6 7 -0.000001443 -0.000000500 -0.000000594 7 7 -0.000000536 -0.000000587 -0.000000385 8 7 -0.000000762 -0.000000566 -0.000000487 9 7 0.000000351 -0.000000070 0.000000028 10 7 0.000002020 0.000000135 0.000000508 11 6 -0.000000835 -0.000000443 -0.000000442 12 6 -0.000001073 -0.000000501 -0.000000489 13 6 -0.000000398 -0.000000600 -0.000000391 14 6 -0.000000394 -0.000000086 -0.000000148 15 6 -0.000000297 0.000000221 0.000000081 16 6 -0.000000665 0.000000532 0.000000124 17 6 -0.000000628 0.000000787 0.000000295 18 6 -0.000000204 0.000000837 0.000000405 19 6 0.000000213 0.000000560 0.000000336 20 6 0.000000139 0.000000189 0.000000138 21 6 -0.000000009 -0.000000151 -0.000000095 22 6 -0.000000053 -0.000000072 0.000000028 23 6 -0.000000226 -0.000000033 -0.000000114 24 6 0.000000231 0.000000018 0.000000069 25 6 0.000000610 0.000000016 0.000000112 26 6 0.000000527 -0.000000021 0.000000080 27 6 0.000000857 0.000000063 0.000000217 28 6 0.000001346 0.000000069 0.000000315 29 6 0.000001451 0.000000069 0.000000378 30 6 0.000001089 0.000000030 0.000000247 31 6 0.000001734 0.000000087 0.000000401 32 1 -0.000000918 -0.000000454 -0.000000443 33 1 -0.000001391 -0.000000538 -0.000000590 34 1 -0.000001049 0.000000527 0.000000053 35 1 -0.000000153 0.000001105 0.000000540 36 1 0.000000359 -0.000000143 0.000000006 37 1 -0.000000419 -0.000000035 -0.000000104 38 1 0.000000155 -0.000000053 0.000000005 39 1 0.000000802 0.000000010 0.000000172 40 1 0.000001815 0.000000108 0.000000443 41 1 0.000001166 0.000000052 0.000000274 42 1 -0.000000023 -0.000000680 -0.000000373 43 1 -0.000000482 -0.000000819 -0.000000533 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002020 RMS 0.000000594 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000127 RMS 0.000000026 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= -6.37D-12 DEPred=-8.74D-12 R= 7.28D-01 Trust test= 7.28D-01 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 0 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 Eigenvalues --- 0.00118 0.00374 0.00562 0.00670 0.01092 Eigenvalues --- 0.01192 0.01448 0.01524 0.01620 0.01842 Eigenvalues --- 0.01854 0.01887 0.01987 0.02093 0.02122 Eigenvalues --- 0.02124 0.02156 0.02182 0.02189 0.02216 Eigenvalues --- 0.02229 0.02235 0.02254 0.02260 0.02309 Eigenvalues --- 0.02316 0.02379 0.02430 0.02508 0.02523 Eigenvalues --- 0.02589 0.03442 0.04340 0.05220 0.05444 Eigenvalues --- 0.05612 0.06220 0.06337 0.07063 0.07480 Eigenvalues --- 0.08066 0.08121 0.09301 0.12795 0.13340 Eigenvalues --- 0.15384 0.15740 0.15838 0.15917 0.15987 Eigenvalues --- 0.16002 0.16007 0.16011 0.16043 0.16127 Eigenvalues --- 0.16250 0.16658 0.19948 0.21680 0.22053 Eigenvalues --- 0.22840 0.23067 0.23343 0.23425 0.23656 Eigenvalues --- 0.23944 0.24360 0.24790 0.24909 0.24939 Eigenvalues --- 0.25208 0.25849 0.25875 0.26305 0.26692 Eigenvalues --- 0.27597 0.31336 0.33003 0.34352 0.34673 Eigenvalues --- 0.34937 0.35396 0.35500 0.35800 0.35862 Eigenvalues --- 0.35884 0.35951 0.35999 0.36098 0.36286 Eigenvalues --- 0.36454 0.36566 0.37041 0.38380 0.39857 Eigenvalues --- 0.40607 0.41202 0.41747 0.42306 0.43012 Eigenvalues --- 0.43751 0.44637 0.45067 0.46122 0.46270 Eigenvalues --- 0.46810 0.47257 0.47452 0.47828 0.49460 Eigenvalues --- 0.49959 0.51695 0.52344 0.52817 0.53536 Eigenvalues --- 0.53623 0.54434 0.54755 0.56347 0.57064 Eigenvalues --- 0.60987 0.67491 1.28703 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 183 182 181 180 179 178 177 176 175 174 RFO step: Lambda=-5.66867945D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.17850229D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001529 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34424 -0.00000 0.00000 -0.00000 -0.00000 3.34424 R2 3.19374 -0.00000 0.00000 -0.00000 -0.00000 3.19374 R3 2.53761 0.00000 0.00000 0.00000 0.00000 2.53761 R4 2.57882 -0.00000 0.00000 -0.00000 -0.00000 2.57882 R5 1.82276 -0.00000 0.00000 -0.00000 -0.00000 1.82276 R6 2.66387 0.00000 0.00000 0.00000 0.00000 2.66387 R7 2.56532 0.00000 0.00000 0.00000 0.00000 2.56532 R8 2.48643 0.00000 0.00000 0.00000 0.00000 2.48643 R9 2.55376 -0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48837 -0.00000 0.00000 -0.00000 -0.00000 2.48837 R11 2.54294 -0.00000 0.00000 -0.00000 -0.00000 2.54294 R12 2.71707 0.00000 0.00000 0.00000 0.00000 2.71707 R13 2.52435 -0.00000 0.00000 -0.00000 -0.00000 2.52435 R14 2.53347 -0.00000 0.00000 0.00000 0.00000 2.53347 R15 2.18966 0.00000 0.00000 0.00000 0.00000 2.18966 R16 2.03527 0.00000 0.00000 0.00000 0.00000 2.03527 R17 2.03345 -0.00000 0.00000 -0.00000 -0.00000 2.03345 R18 2.91675 0.00000 0.00000 -0.00000 -0.00000 2.91675 R19 2.04768 0.00000 0.00000 0.00000 0.00000 2.04768 R20 2.05702 0.00000 0.00000 0.00000 0.00000 2.05702 R21 2.95420 -0.00000 0.00000 -0.00000 -0.00000 2.95420 R22 2.77511 -0.00000 0.00000 -0.00000 -0.00000 2.77511 R23 2.63483 0.00000 0.00000 0.00000 0.00000 2.63483 R24 2.62753 -0.00000 0.00000 -0.00000 -0.00000 2.62753 R25 2.61390 0.00000 0.00000 -0.00000 -0.00000 2.61390 R26 2.03921 0.00000 0.00000 0.00000 0.00000 2.03921 R27 2.63618 0.00000 0.00000 0.00000 0.00000 2.63618 R28 2.59433 0.00000 0.00000 0.00000 0.00000 2.59433 R29 2.04946 0.00000 0.00000 0.00000 0.00000 2.04946 R30 2.57046 0.00000 0.00000 -0.00000 -0.00000 2.57046 R31 2.61316 -0.00000 0.00000 -0.00000 -0.00000 2.61316 R32 2.04186 -0.00000 0.00000 0.00000 0.00000 2.04186 R33 2.63261 0.00000 0.00000 0.00000 0.00000 2.63261 R34 2.03518 0.00000 0.00000 0.00000 0.00000 2.03518 R35 2.77465 -0.00000 0.00000 -0.00000 -0.00000 2.77465 R36 2.64018 -0.00000 0.00000 -0.00000 -0.00000 2.64018 R37 2.64122 -0.00000 0.00000 -0.00000 -0.00000 2.64122 R38 2.61167 0.00000 0.00000 0.00000 0.00000 2.61167 R39 2.04217 0.00000 0.00000 -0.00000 -0.00000 2.04217 R40 2.64088 -0.00000 0.00000 -0.00000 -0.00000 2.64088 R41 2.04100 -0.00000 0.00000 -0.00000 -0.00000 2.04100 R42 2.64127 -0.00000 0.00000 -0.00000 -0.00000 2.64127 R43 2.69881 -0.00000 0.00000 -0.00000 -0.00000 2.69881 R44 2.61109 0.00000 0.00000 0.00000 0.00000 2.61109 R45 2.04124 -0.00000 0.00000 -0.00000 -0.00000 2.04124 R46 2.04053 0.00000 0.00000 -0.00000 -0.00000 2.04053 A1 1.55286 -0.00000 0.00000 -0.00000 -0.00000 1.55286 A2 1.89948 0.00000 0.00000 0.00000 0.00000 1.89948 A3 1.78828 -0.00000 0.00000 -0.00000 -0.00000 1.78828 A4 1.78391 0.00000 0.00000 0.00000 0.00000 1.78391 A5 1.91521 -0.00000 0.00000 -0.00000 -0.00000 1.91521 A6 2.10281 -0.00000 0.00000 -0.00000 -0.00000 2.10281 A7 2.25650 0.00000 0.00000 0.00000 0.00000 2.25650 A8 1.95894 -0.00000 0.00000 0.00000 0.00000 1.95894 A9 2.01197 -0.00000 0.00000 -0.00000 -0.00000 2.01197 A10 2.15007 -0.00000 0.00000 -0.00000 -0.00000 2.15007 A11 2.12112 0.00000 0.00000 0.00000 0.00000 2.12112 A12 1.92524 0.00000 0.00000 0.00000 0.00000 1.92524 A13 2.21875 -0.00000 0.00000 0.00000 0.00000 2.21875 A14 2.13919 -0.00000 0.00000 -0.00000 -0.00000 2.13919 A15 1.93450 0.00000 0.00000 0.00000 0.00000 1.93450 A16 1.87756 -0.00000 0.00000 -0.00000 -0.00000 1.87756 A17 1.91910 -0.00000 0.00000 0.00000 0.00000 1.91910 A18 1.92570 -0.00000 0.00000 -0.00000 -0.00000 1.92570 A19 1.88581 -0.00000 0.00000 0.00000 0.00000 1.88581 A20 1.92151 0.00000 0.00000 -0.00000 -0.00000 1.92151 A21 1.83263 0.00000 0.00000 0.00000 0.00000 1.83263 A22 1.94308 0.00000 0.00000 0.00000 0.00000 1.94308 A23 1.95931 -0.00000 0.00000 -0.00000 -0.00000 1.95931 A24 1.91532 -0.00000 0.00000 0.00000 0.00000 1.91532 A25 1.97051 0.00000 0.00000 0.00000 0.00000 1.97051 A26 1.84494 0.00000 0.00000 -0.00000 -0.00000 1.84494 A27 2.09276 0.00000 0.00000 0.00000 0.00000 2.09276 A28 2.11351 -0.00000 0.00000 -0.00000 -0.00000 2.11351 A29 2.07288 0.00000 0.00000 -0.00000 -0.00000 2.07288 A30 2.07531 0.00000 0.00000 -0.00000 -0.00000 2.07531 A31 2.13493 0.00000 0.00000 -0.00000 -0.00000 2.13493 A32 2.07045 -0.00000 0.00000 0.00000 0.00000 2.07045 A33 2.06678 0.00000 0.00000 0.00000 0.00000 2.06678 A34 2.08972 0.00000 0.00000 0.00000 0.00000 2.08972 A35 2.12474 -0.00000 0.00000 -0.00000 -0.00000 2.12474 A36 2.05626 0.00000 0.00000 0.00000 0.00000 2.05626 A37 2.07205 -0.00000 0.00000 -0.00000 -0.00000 2.07205 A38 2.15264 0.00000 0.00000 0.00000 0.00000 2.15264 A39 2.11738 -0.00000 0.00000 -0.00000 -0.00000 2.11738 A40 2.05698 -0.00000 0.00000 -0.00000 -0.00000 2.05698 A41 2.11133 0.00000 0.00000 0.00000 0.00000 2.11133 A42 2.11337 0.00000 0.00000 0.00000 0.00000 2.11337 A43 2.22921 -0.00000 0.00000 -0.00000 -0.00000 2.22921 A44 2.04357 0.00000 0.00000 0.00000 0.00000 2.04357 A45 2.01020 0.00000 0.00000 0.00000 0.00000 2.01020 A46 1.96628 0.00000 0.00000 0.00000 0.00000 1.96628 A47 2.19193 -0.00000 0.00000 -0.00000 -0.00000 2.19193 A48 2.12377 0.00000 0.00000 0.00000 0.00000 2.12377 A49 1.94758 0.00000 0.00000 0.00000 0.00000 1.94758 A50 2.10236 -0.00000 0.00000 -0.00000 -0.00000 2.10236 A51 2.23321 -0.00000 0.00000 0.00000 0.00000 2.23321 A52 1.99908 -0.00000 0.00000 -0.00000 -0.00000 1.99908 A53 2.09328 -0.00000 0.00000 -0.00000 -0.00000 2.09328 A54 2.19076 0.00000 0.00000 0.00000 0.00000 2.19076 A55 2.12246 -0.00000 0.00000 0.00000 0.00000 2.12246 A56 2.08037 0.00000 0.00000 -0.00000 -0.00000 2.08037 A57 2.08036 0.00000 0.00000 -0.00000 -0.00000 2.08036 A58 2.10554 -0.00000 0.00000 0.00000 0.00000 2.10554 A59 2.10442 0.00000 0.00000 0.00000 0.00000 2.10442 A60 2.07321 0.00000 0.00000 -0.00000 -0.00000 2.07321 A61 2.08986 0.00000 0.00000 0.00000 0.00000 2.08986 A62 2.10170 -0.00000 0.00000 -0.00000 -0.00000 2.10170 A63 2.09162 0.00000 0.00000 0.00000 0.00000 2.09162 A64 2.09527 0.00000 0.00000 -0.00000 -0.00000 2.09527 A65 2.09238 -0.00000 0.00000 -0.00000 -0.00000 2.09238 A66 2.09554 0.00000 0.00000 0.00000 0.00000 2.09554 A67 2.09022 -0.00000 0.00000 0.00000 0.00000 2.09022 A68 2.09117 0.00000 0.00000 0.00000 0.00000 2.09117 A69 2.10179 -0.00000 0.00000 -0.00000 -0.00000 2.10179 A70 2.10512 -0.00000 0.00000 0.00000 0.00000 2.10512 A71 2.07568 -0.00000 0.00000 -0.00000 -0.00000 2.07568 A72 2.10239 0.00000 0.00000 -0.00000 -0.00000 2.10239 A73 3.14039 0.00000 0.00000 0.00000 0.00000 3.14039 A74 3.14133 -0.00000 0.00000 -0.00000 -0.00000 3.14133 D1 -0.00331 0.00000 0.00000 0.00000 0.00000 -0.00331 D2 3.08612 0.00000 0.00000 0.00000 0.00000 3.08612 D3 -0.00231 -0.00000 0.00000 0.00000 0.00000 -0.00231 D4 3.13036 0.00000 0.00000 0.00000 0.00000 3.13036 D5 -2.86311 -0.00000 0.00000 -0.00000 -0.00000 -2.86312 D6 -0.79163 -0.00000 0.00000 -0.00000 -0.00000 -0.79163 D7 1.27286 -0.00000 0.00000 -0.00000 -0.00000 1.27285 D8 0.00409 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-3.10264 0.00000 0.00000 0.00000 0.00000 -3.10264 D64 0.10828 0.00000 0.00000 0.00000 0.00000 0.10828 D65 0.10687 0.00000 0.00000 0.00000 0.00000 0.10687 D66 -2.96539 -0.00000 0.00000 0.00000 0.00000 -2.96539 D67 -0.04617 -0.00000 0.00000 -0.00000 -0.00000 -0.04617 D68 3.02264 -0.00000 0.00000 -0.00000 -0.00000 3.02264 D69 3.03001 -0.00000 0.00000 0.00000 0.00000 3.03001 D70 -0.05150 0.00000 0.00000 -0.00000 -0.00000 -0.05150 D71 0.09394 -0.00000 0.00000 -0.00000 -0.00000 0.09394 D72 -3.10423 -0.00000 0.00000 0.00000 0.00000 -3.10423 D73 -3.07043 -0.00000 0.00000 -0.00000 -0.00000 -3.07043 D74 0.01459 -0.00000 0.00000 0.00000 0.00000 0.01459 D75 0.00762 -0.00000 0.00000 -0.00000 -0.00000 0.00762 D76 3.13738 -0.00000 0.00000 0.00000 0.00000 3.13738 D77 -3.12421 -0.00000 0.00000 -0.00000 -0.00000 -3.12421 D78 0.00554 -0.00000 0.00000 -0.00000 -0.00000 0.00554 D79 -3.06106 -0.00000 0.00000 -0.00003 -0.00003 -3.06109 D80 0.08038 -0.00000 0.00000 -0.00002 -0.00002 0.08035 D81 0.09296 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-0.00000 -0.00000 0.00142 D100 -3.14100 0.00000 0.00000 -0.00000 -0.00000 -3.14100 D101 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D102 -0.00054 0.00000 0.00000 0.00000 0.00000 -0.00054 D103 0.00073 -0.00000 0.00000 -0.00000 -0.00000 0.00073 D104 3.14114 0.00000 0.00000 -0.00000 -0.00000 3.14114 D105 -3.14003 -0.00000 0.00000 -0.00000 -0.00000 -3.14003 D106 0.00038 0.00000 0.00000 -0.00000 -0.00000 0.00038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000093 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-2.078704D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230428 5.330084 7.763598 2 9 0 -0.203583 7.355421 1.467821 3 9 0 3.054928 10.102380 4.835538 4 8 0 2.795750 5.892482 5.092402 5 1 0 1.848590 5.713659 5.056492 6 7 0 4.825377 6.250016 1.486282 7 7 0 4.794776 8.246450 2.543001 8 7 0 4.713263 7.233247 3.433529 9 7 0 1.924308 7.702738 8.770838 10 7 0 -0.168177 9.200037 15.905340 11 6 0 4.864255 7.603943 1.395707 12 6 0 4.719673 6.055158 2.783236 13 6 0 4.478087 7.503273 4.826038 14 6 0 2.992694 7.285281 5.184378 15 6 0 2.086293 8.055937 4.170265 16 6 0 1.291248 7.347088 3.270552 17 6 0 0.557310 8.048026 2.330704 18 6 0 0.529593 9.442636 2.312422 19 6 0 1.357709 10.111250 3.179560 20 6 0 2.140995 9.441470 4.067297 21 6 0 2.641613 7.810412 6.510102 22 6 0 2.259320 7.094469 7.629693 23 6 0 1.765554 5.490817 9.380488 24 6 0 1.654982 6.829082 9.751420 25 6 0 1.266453 7.316553 11.080808 26 6 0 1.070438 6.442315 12.152837 27 6 0 0.701215 6.922704 13.394981 28 6 0 0.523251 8.296112 13.582258 29 6 0 0.719735 9.179049 12.516715 30 6 0 1.088529 8.688660 11.278701 31 6 0 0.141664 8.795879 14.864532 32 1 0 4.952236 8.129959 0.460007 33 1 0 4.647791 5.110999 3.294407 34 1 0 1.281013 6.268617 3.235139 35 1 0 -0.185331 9.941253 1.667084 36 1 0 2.660963 8.883477 6.635186 37 1 0 1.585636 4.618593 9.986066 38 1 0 1.211369 5.378262 12.027251 39 1 0 0.551766 6.243773 14.221554 40 1 0 0.581668 10.239936 12.665848 41 1 0 1.242890 9.360579 10.447636 42 1 0 4.763423 8.531826 5.012633 43 1 0 5.075303 6.832101 5.440654 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.047213 0.000000 3 F 5.659342 5.431870 0.000000 4 O 2.787681 4.926843 4.225684 0.000000 5 H 2.760680 4.448074 4.556858 0.964561 0.000000 6 N 6.854541 5.149048 5.403029 4.153471 4.679246 7 N 6.506589 5.189753 3.424511 4.004587 4.627384 8 N 5.341910 5.296632 3.598282 2.868165 3.626225 9 N 2.595714 7.614631 4.745858 4.191340 4.214088 10 N 9.328334 14.554925 11.564737 11.689500 11.572367 11 C 7.256550 5.074440 4.620421 4.568738 5.105757 12 C 5.614809 5.259225 4.833563 3.010015 3.677966 13 C 4.289986 5.763464 2.963246 2.344325 3.189057 14 C 3.325090 4.902439 2.839298 1.409658 1.948159 15 C 4.512548 3.610743 2.359825 2.456462 2.515585 16 C 5.013764 2.341886 3.626484 2.774625 2.483607 17 C 6.301021 1.342844 4.090558 4.157398 3.813999 18 C 7.037133 2.367988 3.630247 5.046519 4.814036 19 C 6.680913 3.600317 2.371265 4.850251 4.806522 20 C 5.529389 4.075037 1.364651 3.751648 3.867892 21 C 2.809333 5.807474 2.868469 2.389997 2.671748 22 C 1.769695 6.640983 4.181845 2.858387 2.949016 23 C 1.690052 8.364481 6.601937 4.428354 4.330530 24 C 2.555302 8.505840 6.069615 4.887230 4.829493 25 C 3.984870 9.724816 7.068442 6.342534 6.261033 26 C 4.674191 10.799374 8.418857 7.288948 7.175972 27 C 6.048752 11.969254 9.429441 8.624456 8.503450 28 C 6.750451 12.172625 9.283162 9.111495 9.006346 29 C 6.299909 11.236379 8.081222 8.380441 8.302902 30 C 4.993988 9.985011 6.883290 7.000250 6.938603 31 C 8.173000 13.478353 10.524960 10.534154 10.421676 32 H 8.281907 5.310185 5.160959 5.578156 6.049694 33 H 5.085794 5.648865 5.461335 2.696953 3.362092 34 H 4.721141 2.551192 4.517277 2.425970 1.986819 35 H 8.016624 2.593563 4.534792 6.083765 5.787700 36 H 3.753036 6.102642 2.208996 3.368145 3.633177 37 H 2.421020 9.124255 7.665421 5.199530 5.056581 38 H 4.384009 10.835719 8.799815 7.132097 7.007854 39 H 6.734830 12.824353 10.452367 9.407459 9.271523 40 H 7.131417 11.590206 8.212776 9.008862 8.943969 41 H 4.942083 9.313970 5.943854 6.566399 6.536921 42 H 4.922908 6.214561 2.327436 3.293059 4.054656 43 H 3.968052 6.627511 3.891376 2.490086 3.436593 6 7 8 9 10 6 N 0.000000 7 N 2.259058 0.000000 8 N 2.184281 1.351394 0.000000 9 N 7.974419 6.879038 6.040328 0.000000 10 N 15.541797 14.286089 13.536720 7.584294 0.000000 11 C 1.357510 1.316787 2.076760 7.940127 15.440283 12 C 1.315764 2.205701 1.345666 6.810284 14.351688 13 C 3.584025 2.421747 1.437812 4.703512 12.133331 14 C 4.255163 3.338894 2.455308 3.765424 11.340037 15 C 4.238832 3.165464 2.849661 4.616953 12.004315 16 C 4.108194 3.689566 3.427785 5.548008 12.853062 17 C 4.707683 4.247418 4.376303 6.592664 13.642734 18 C 5.415634 4.435742 4.862240 6.832540 13.612977 19 C 5.459033 3.961832 4.427996 6.114275 12.849285 20 C 4.904378 3.285438 3.448837 5.019307 12.063575 21 C 5.695825 4.534769 3.753685 2.374247 9.904367 22 C 6.711129 5.799140 4.863012 1.335828 8.877640 23 C 8.500435 7.970002 6.862316 2.299885 7.750569 24 C 8.871259 7.989277 7.030802 1.340654 6.842227 25 C 10.288750 9.284822 8.388583 2.432668 5.374177 26 C 11.309817 10.463009 9.482726 3.708865 4.818763 27 C 12.620552 11.673689 10.743533 4.846350 3.499141 28 C 13.000286 11.836958 11.030983 5.046268 2.586864 29 C 12.128726 10.814373 10.111315 4.202629 3.503085 30 C 10.761157 9.499698 8.763769 2.821337 4.821474 31 C 14.401256 13.182316 12.410043 6.442506 1.158718 32 H 2.145581 2.092183 3.114969 8.855551 16.307115 33 H 2.144345 3.227579 2.127810 6.642722 14.104942 34 H 3.952387 4.091138 3.570743 5.754519 13.085388 35 H 6.226164 5.333015 5.869399 7.741114 14.257547 36 H 6.175032 4.658856 4.145576 2.549082 9.697423 37 H 9.241418 8.880267 7.717137 3.332180 7.687867 38 H 11.177345 10.536522 9.463419 4.063951 5.616822 39 H 13.433204 12.585804 11.605111 5.807130 3.477492 40 H 12.606000 11.144339 10.552060 4.838508 3.483958 41 H 10.139807 8.737301 8.109669 2.454469 5.639452 42 H 4.200672 2.486263 2.045090 4.782475 11.975736 43 H 4.004790 3.236583 2.078591 4.666573 11.941979 11 12 13 14 15 11 C 0.000000 12 C 2.084437 0.000000 13 C 3.453467 2.515639 0.000000 14 C 4.237725 3.203302 1.543477 0.000000 15 C 3.952157 3.586316 2.540896 1.563297 0.000000 16 C 4.043192 3.696034 3.549630 2.561537 1.394291 17 C 4.429582 4.636979 4.679309 3.828358 2.392036 18 C 4.796921 5.408645 5.066556 4.355362 2.792459 19 C 4.665252 5.283158 4.387390 3.831263 2.395129 20 C 4.234388 4.445841 3.129584 2.573405 1.390431 21 C 5.580305 4.613976 2.510586 1.468524 2.417333 22 C 6.775532 5.533683 3.598684 2.560042 3.594718 23 C 8.821790 7.250451 5.670171 4.725814 5.816282 24 C 8.984308 7.651593 5.716979 4.780739 5.730662 25 C 10.335761 9.075547 7.033606 6.144003 6.998173 26 C 11.465526 10.062616 8.149828 7.277712 8.207143 27 C 12.719181 11.380236 9.382356 8.532077 9.396703 28 C 12.955132 11.800454 9.640576 8.811602 9.543919 29 C 11.972253 10.977196 8.722382 7.906698 8.531828 30 C 10.635144 9.606949 7.384518 6.537285 7.205951 31 C 14.322459 13.207098 11.011211 10.203708 10.894789 32 H 1.077018 3.123504 4.436190 5.183914 4.688830 33 H 3.141129 1.076057 2.845640 3.322474 4.000132 34 H 4.243374 3.474790 3.778441 2.786214 2.171969 35 H 5.570904 6.356618 6.137605 5.433727 3.870479 36 H 5.826134 5.203383 2.912030 2.183831 2.662874 37 H 9.667261 7.985403 6.581302 5.669854 6.774181 38 H 11.459798 9.910509 8.188076 7.323575 8.346715 39 H 13.599632 12.175473 10.260510 9.418781 10.327978 40 H 12.341195 11.502238 9.172460 8.397347 8.899925 41 H 9.906436 9.041950 6.746736 5.922040 6.466746 42 H 3.735410 3.332568 1.083584 2.172291 2.846590 43 H 4.123334 2.791412 1.088527 2.146697 3.470712 16 17 18 19 20 16 C 0.000000 17 C 1.383217 0.000000 18 C 2.426819 1.395005 0.000000 19 C 2.766458 2.370251 1.372861 0.000000 20 C 2.396520 2.732306 2.382478 1.360228 0.000000 21 C 3.540175 4.676338 4.974465 4.246737 2.979642 22 C 4.472481 5.646715 6.064587 5.451381 4.267679 23 C 6.403282 7.595961 8.191583 7.743788 6.631638 24 C 6.511703 7.599850 7.964663 7.351894 6.274555 25 C 7.810355 8.809214 9.052501 8.381431 7.380342 26 C 8.930978 9.965736 10.301854 9.698625 8.690051 27 C 10.150482 11.122287 11.366733 10.721597 9.768461 28 C 10.383725 11.254340 11.328008 10.592789 9.719230 29 C 9.443211 10.249898 10.209467 9.405237 8.572136 30 C 8.122275 8.986615 9.015267 8.227534 7.326579 31 C 11.740567 12.562997 12.574746 11.821487 10.999746 32 H 4.681334 4.777195 4.971351 4.923627 4.757697 33 H 4.033243 5.127073 6.056973 5.986680 5.063039 34 H 1.079101 2.123215 3.389754 3.843800 3.391025 35 H 3.388375 2.139210 1.084526 2.167361 3.379733 36 H 3.944283 4.863321 4.851977 3.891946 2.678764 37 H 7.254618 8.451214 9.125318 8.749272 7.655090 38 H 8.975658 10.078613 10.552812 10.035150 8.985251 39 H 11.031255 12.026956 12.331287 11.727428 10.763822 40 H 9.856148 10.565049 10.384210 9.518848 8.775200 41 H 7.454329 8.250903 8.166837 7.307642 6.443746 42 H 4.061336 5.011804 5.103531 4.177753 2.932276 43 H 4.392452 5.618053 6.104441 5.448474 4.159938 21 22 23 24 25 21 C 0.000000 22 C 1.382826 0.000000 23 C 3.793035 2.425034 0.000000 24 C 3.527406 2.222022 1.393115 0.000000 25 C 4.798575 3.597958 2.544308 1.468283 0.000000 26 C 6.015043 4.722031 3.012384 2.501617 1.397126 27 C 7.207963 5.974591 4.393094 3.767489 2.414540 28 C 7.398565 6.315926 5.202679 4.255386 2.787317 29 C 6.453386 5.531617 4.953051 3.747518 2.414461 30 C 5.091456 4.150597 3.779917 2.472142 1.397675 31 C 8.775956 7.728012 6.605694 5.683515 4.215462 32 H 6.484191 7.728417 9.833362 9.944573 11.271559 33 H 4.653199 5.332321 6.744770 7.321320 8.770744 34 H 3.867007 4.577250 6.213297 6.551022 7.915359 35 H 5.998910 7.045084 9.116410 8.856006 9.880027 36 H 1.080505 2.085884 4.455175 3.865677 4.915635 37 H 4.835816 3.483720 1.076972 2.223989 2.929048 38 H 6.196764 4.835502 2.706500 2.735156 2.157721 39 H 8.141764 6.862366 5.047390 4.641311 3.394985 40 H 6.931030 6.170198 5.894854 4.613006 3.395210 41 H 4.456862 3.756220 4.048091 2.657633 2.139977 42 H 2.695353 3.896861 6.108446 5.917588 7.108336 43 H 2.832606 3.576379 5.317497 5.502846 6.823003 26 27 28 29 30 26 C 0.000000 27 C 1.382035 0.000000 28 C 2.404001 1.397495 0.000000 29 C 2.783004 2.421319 1.397700 0.000000 30 C 2.410499 2.783389 2.404165 1.381727 0.000000 31 C 3.708796 2.445702 1.428146 2.448107 3.710288 32 H 12.435384 13.669023 13.850523 12.821033 11.501501 33 H 9.645809 10.994513 11.532417 10.818023 9.445472 34 H 8.921875 10.197371 10.571084 9.743372 8.401937 35 H 11.125221 12.142535 12.049064 10.913963 9.776241 36 H 6.239673 7.306167 7.292231 6.200655 4.906397 37 H 2.878591 4.208542 5.252181 5.286939 4.299240 38 H 1.080668 2.125146 3.377189 3.863581 3.396197 39 H 2.141969 1.080049 2.149792 3.398608 3.863415 40 H 3.863159 3.398522 2.149807 1.080178 2.141855 41 H 3.384334 3.863093 3.387746 2.141899 1.079801 42 H 8.305824 9.452754 9.564157 8.548775 7.265882 43 H 7.825873 9.078115 9.441940 8.634222 7.309170 31 32 33 34 35 31 C 0.000000 32 H 15.201164 0.000000 33 H 12.951884 4.152184 0.000000 34 H 11.955248 4.964255 3.560728 0.000000 35 H 13.251092 5.579643 7.024144 4.254083 0.000000 36 H 8.606781 6.629521 5.416629 4.505782 5.822569 37 H 6.582872 10.696237 7.375469 6.956320 10.033568 38 H 4.568866 12.464632 9.388449 8.837353 11.406345 39 H 2.663615 14.570588 11.724467 11.010619 13.108371 40 H 2.667043 13.135312 11.430802 10.256643 11.029520 41 H 4.586999 10.725037 8.990047 7.847407 8.914880 42 H 10.885325 4.574227 3.829846 4.517607 6.137536 43 H 10.816963 5.148439 2.784121 4.424754 7.181986 36 37 38 39 40 36 H 0.000000 37 H 5.529373 0.000000 38 H 6.592589 2.209889 0.000000 39 H 8.304802 4.652898 2.449317 0.000000 40 H 6.521682 6.307827 4.943704 4.288407 0.000000 41 H 4.095526 4.776709 4.284276 4.943136 2.476075 42 H 2.678931 7.081437 8.471536 10.381593 8.886868 43 H 3.385866 6.143140 7.773474 9.895086 9.165671 41 42 43 41 H 0.000000 42 H 6.528418 0.000000 43 H 6.793413 1.780319 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3366377 0.0584630 0.0557307 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.4822898414 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.4470438618 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-47478.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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1737. Iteration 1 A*A^-1 deviation from orthogonality is 1.64D-15 for 1217 919. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1737. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 2051 1761. Error on total polarization charges = 0.00602 SCF Done: E(RPW6B95D3) = -1756.79213802 A.U. after 5 cycles NFock= 5 Conv=0.52D-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 -0.000000570 -0.000000091 -0.000000153 2 9 -0.000000992 0.000001125 0.000000387 3 9 0.000000416 -0.000000141 -0.000000002 4 8 -0.000000825 -0.000000074 -0.000000252 5 1 -0.000000913 0.000000233 -0.000000092 6 7 -0.000001291 -0.000000480 -0.000000523 7 7 -0.000000514 -0.000000536 -0.000000393 8 7 -0.000000680 -0.000000576 -0.000000449 9 7 0.000000338 -0.000000089 0.000000080 10 7 0.000002024 0.000000129 0.000000503 11 6 -0.000000964 -0.000000476 -0.000000466 12 6 -0.000001225 -0.000000538 -0.000000526 13 6 -0.000000344 -0.000000596 -0.000000408 14 6 -0.000000384 -0.000000185 -0.000000152 15 6 -0.000000338 0.000000247 -0.000000000 16 6 -0.000000704 0.000000511 0.000000132 17 6 -0.000000617 0.000000815 0.000000308 18 6 -0.000000181 0.000000827 0.000000390 19 6 0.000000179 0.000000498 0.000000320 20 6 0.000000134 0.000000231 0.000000157 21 6 0.000000011 -0.000000110 -0.000000043 22 6 -0.000000029 -0.000000063 -0.000000063 23 6 -0.000000273 -0.000000033 -0.000000030 24 6 0.000000243 -0.000000018 0.000000004 25 6 0.000000623 -0.000000003 0.000000129 26 6 0.000000518 -0.000000005 0.000000117 27 6 0.000000898 -0.000000003 0.000000191 28 6 0.000001349 0.000000070 0.000000319 29 6 0.000001444 0.000000079 0.000000318 30 6 0.000001076 0.000000047 0.000000259 31 6 0.000001713 0.000000112 0.000000442 32 1 -0.000000910 -0.000000448 -0.000000430 33 1 -0.000001399 -0.000000546 -0.000000587 34 1 -0.000001035 0.000000528 0.000000056 35 1 -0.000000133 0.000001105 0.000000553 36 1 0.000000370 -0.000000137 0.000000001 37 1 -0.000000426 -0.000000016 -0.000000110 38 1 0.000000165 -0.000000037 0.000000014 39 1 0.000000808 0.000000016 0.000000185 40 1 0.000001802 0.000000114 0.000000448 41 1 0.000001148 0.000000045 0.000000281 42 1 -0.000000018 -0.000000705 -0.000000371 43 1 -0.000000496 -0.000000826 -0.000000544 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002024 RMS 0.000000593 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 184 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 184 DE= 1.00D-11 DEPred=-2.08D-12 R=-4.81D+00 Trust test=-4.81D+00 RLast= 5.22D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 0 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 0 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00118 0.00374 0.00562 0.00670 0.01092 Eigenvalues --- 0.01192 0.01448 0.01524 0.01620 0.01842 Eigenvalues --- 0.01854 0.01887 0.01987 0.02093 0.02122 Eigenvalues --- 0.02124 0.02156 0.02182 0.02189 0.02216 Eigenvalues --- 0.02229 0.02235 0.02254 0.02260 0.02309 Eigenvalues --- 0.02316 0.02379 0.02430 0.02508 0.02523 Eigenvalues --- 0.02589 0.03442 0.04340 0.05220 0.05444 Eigenvalues --- 0.05612 0.06220 0.06337 0.07063 0.07480 Eigenvalues --- 0.08066 0.08121 0.09301 0.12795 0.13340 Eigenvalues --- 0.15384 0.15740 0.15838 0.15917 0.15987 Eigenvalues --- 0.16002 0.16007 0.16011 0.16043 0.16127 Eigenvalues --- 0.16250 0.16658 0.19948 0.21680 0.22053 Eigenvalues --- 0.22840 0.23067 0.23343 0.23425 0.23656 Eigenvalues --- 0.23944 0.24360 0.24790 0.24909 0.24939 Eigenvalues --- 0.25208 0.25849 0.25875 0.26305 0.26692 Eigenvalues --- 0.27597 0.31336 0.33003 0.34352 0.34673 Eigenvalues --- 0.34937 0.35396 0.35500 0.35800 0.35862 Eigenvalues --- 0.35884 0.35951 0.35999 0.36098 0.36286 Eigenvalues --- 0.36454 0.36566 0.37041 0.38380 0.39857 Eigenvalues --- 0.40607 0.41202 0.41747 0.42306 0.43012 Eigenvalues --- 0.43751 0.44637 0.45067 0.46122 0.46270 Eigenvalues --- 0.46810 0.47257 0.47452 0.47828 0.49460 Eigenvalues --- 0.49959 0.51695 0.52344 0.52817 0.53536 Eigenvalues --- 0.53623 0.54434 0.54755 0.56347 0.57064 Eigenvalues --- 0.60987 0.67491 1.28703 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 184 183 182 181 180 179 178 177 176 175 RFO step: Lambda=-4.88296212D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.17850229D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002214 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34424 0.00000 0.00000 0.00000 0.00000 3.34424 R2 3.19374 0.00000 0.00000 0.00000 0.00000 3.19374 R3 2.53761 -0.00000 0.00000 -0.00000 -0.00000 2.53761 R4 2.57882 -0.00000 0.00000 -0.00000 -0.00000 2.57882 R5 1.82276 0.00000 0.00000 0.00000 0.00000 1.82276 R6 2.66387 -0.00000 0.00000 -0.00000 -0.00000 2.66387 R7 2.56532 0.00000 0.00000 -0.00000 -0.00000 2.56532 R8 2.48643 -0.00000 0.00000 -0.00000 -0.00000 2.48643 R9 2.55376 -0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48837 0.00000 0.00000 0.00000 0.00000 2.48837 R11 2.54294 -0.00000 0.00000 0.00000 0.00000 2.54294 R12 2.71707 -0.00000 0.00000 -0.00000 -0.00000 2.71707 R13 2.52435 0.00000 0.00000 0.00000 0.00000 2.52435 R14 2.53347 -0.00000 0.00000 -0.00000 -0.00000 2.53347 R15 2.18966 0.00000 0.00000 -0.00000 -0.00000 2.18966 R16 2.03527 -0.00000 0.00000 -0.00000 -0.00000 2.03527 R17 2.03345 0.00000 0.00000 -0.00000 -0.00000 2.03345 R18 2.91675 0.00000 0.00000 0.00000 0.00000 2.91675 R19 2.04768 -0.00000 0.00000 0.00000 0.00000 2.04768 R20 2.05702 -0.00000 0.00000 -0.00000 -0.00000 2.05702 R21 2.95420 0.00000 0.00000 0.00000 0.00000 2.95420 R22 2.77511 0.00000 0.00000 0.00000 0.00000 2.77511 R23 2.63483 0.00000 0.00000 -0.00000 -0.00000 2.63483 R24 2.62753 0.00000 0.00000 -0.00000 -0.00000 2.62753 R25 2.61390 -0.00000 0.00000 0.00000 0.00000 2.61390 R26 2.03921 0.00000 0.00000 0.00000 0.00000 2.03921 R27 2.63618 -0.00000 0.00000 -0.00000 -0.00000 2.63618 R28 2.59433 -0.00000 0.00000 -0.00000 -0.00000 2.59433 R29 2.04946 0.00000 0.00000 -0.00000 -0.00000 2.04946 R30 2.57046 -0.00000 0.00000 -0.00000 -0.00000 2.57046 R31 2.61316 0.00000 0.00000 0.00000 0.00000 2.61316 R32 2.04186 0.00000 0.00000 -0.00000 -0.00000 2.04186 R33 2.63261 -0.00000 0.00000 -0.00000 -0.00000 2.63261 R34 2.03518 -0.00000 0.00000 -0.00000 -0.00000 2.03518 R35 2.77465 -0.00000 0.00000 -0.00000 -0.00000 2.77465 R36 2.64018 0.00000 0.00000 -0.00000 -0.00000 2.64018 R37 2.64122 -0.00000 0.00000 -0.00000 -0.00000 2.64122 R38 2.61167 -0.00000 0.00000 -0.00000 -0.00000 2.61167 R39 2.04217 -0.00000 0.00000 0.00000 0.00000 2.04217 R40 2.64088 0.00000 0.00000 0.00000 0.00000 2.64088 R41 2.04100 0.00000 0.00000 0.00000 0.00000 2.04100 R42 2.64127 0.00000 0.00000 0.00000 0.00000 2.64127 R43 2.69881 0.00000 0.00000 0.00000 0.00000 2.69881 R44 2.61109 -0.00000 0.00000 -0.00000 -0.00000 2.61109 R45 2.04124 0.00000 0.00000 0.00000 0.00000 2.04124 R46 2.04053 -0.00000 0.00000 0.00000 0.00000 2.04053 A1 1.55286 0.00000 0.00000 0.00000 0.00000 1.55286 A2 1.89948 -0.00000 0.00000 -0.00000 -0.00000 1.89948 A3 1.78828 0.00000 0.00000 0.00000 0.00000 1.78828 A4 1.78391 -0.00000 0.00000 -0.00000 -0.00000 1.78391 A5 1.91521 0.00000 0.00000 0.00000 0.00000 1.91521 A6 2.10281 0.00000 0.00000 0.00000 0.00000 2.10281 A7 2.25650 -0.00000 0.00000 -0.00000 -0.00000 2.25650 A8 1.95894 0.00000 0.00000 -0.00000 -0.00000 1.95894 A9 2.01197 -0.00000 0.00000 -0.00000 -0.00000 2.01197 A10 2.15007 0.00000 0.00000 0.00000 0.00000 2.15007 A11 2.12112 0.00000 0.00000 -0.00000 -0.00000 2.12112 A12 1.92524 -0.00000 0.00000 -0.00000 -0.00000 1.92524 A13 2.21875 0.00000 0.00000 -0.00000 -0.00000 2.21875 A14 2.13919 0.00000 0.00000 0.00000 0.00000 2.13919 A15 1.93450 -0.00000 0.00000 -0.00000 -0.00000 1.93450 A16 1.87756 0.00000 0.00000 0.00000 0.00000 1.87756 A17 1.91910 0.00000 0.00000 -0.00000 -0.00000 1.91910 A18 1.92570 0.00000 0.00000 0.00000 0.00000 1.92570 A19 1.88581 -0.00000 0.00000 -0.00000 -0.00000 1.88581 A20 1.92151 -0.00000 0.00000 0.00000 0.00000 1.92151 A21 1.83263 -0.00000 0.00000 -0.00000 -0.00000 1.83263 A22 1.94308 -0.00000 0.00000 -0.00000 -0.00000 1.94308 A23 1.95931 0.00000 0.00000 0.00000 0.00000 1.95931 A24 1.91532 0.00000 0.00000 -0.00000 -0.00000 1.91532 A25 1.97051 -0.00000 0.00000 -0.00000 -0.00000 1.97051 A26 1.84494 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2.04357 A45 2.01020 -0.00000 0.00000 -0.00000 -0.00000 2.01020 A46 1.96628 -0.00000 0.00000 -0.00000 -0.00000 1.96628 A47 2.19193 0.00000 0.00000 0.00000 0.00000 2.19193 A48 2.12377 -0.00000 0.00000 -0.00000 -0.00000 2.12377 A49 1.94758 -0.00000 0.00000 -0.00000 -0.00000 1.94758 A50 2.10236 0.00000 0.00000 0.00000 0.00000 2.10236 A51 2.23321 0.00000 0.00000 -0.00000 -0.00000 2.23321 A52 1.99908 0.00000 0.00000 0.00000 0.00000 1.99908 A53 2.09328 0.00000 0.00000 0.00000 0.00000 2.09328 A54 2.19076 -0.00000 0.00000 -0.00000 -0.00000 2.19076 A55 2.12246 0.00000 0.00000 -0.00000 -0.00000 2.12246 A56 2.08037 -0.00000 0.00000 0.00000 0.00000 2.08037 A57 2.08036 -0.00000 0.00000 0.00000 0.00000 2.08036 A58 2.10554 0.00000 0.00000 -0.00000 -0.00000 2.10554 A59 2.10442 -0.00000 0.00000 -0.00000 -0.00000 2.10442 A60 2.07321 -0.00000 0.00000 0.00000 0.00000 2.07321 A61 2.08986 -0.00000 0.00000 -0.00000 -0.00000 2.08986 A62 2.10170 0.00000 0.00000 0.00000 0.00000 2.10170 A63 2.09162 0.00000 0.00000 -0.00000 -0.00000 2.09162 A64 2.09527 -0.00000 0.00000 0.00000 0.00000 2.09527 A65 2.09238 0.00000 0.00000 -0.00000 -0.00000 2.09238 A66 2.09554 0.00000 0.00000 -0.00000 -0.00000 2.09554 A67 2.09022 0.00000 0.00000 -0.00000 -0.00000 2.09022 A68 2.09117 -0.00000 0.00000 -0.00000 -0.00000 2.09117 A69 2.10179 0.00000 0.00000 0.00000 0.00000 2.10179 A70 2.10512 0.00000 0.00000 -0.00000 -0.00000 2.10512 A71 2.07568 -0.00000 0.00000 0.00000 0.00000 2.07568 A72 2.10239 -0.00000 0.00000 0.00000 0.00000 2.10239 A73 3.14039 -0.00000 0.00000 -0.00000 -0.00000 3.14039 A74 3.14133 0.00000 0.00000 -0.00000 -0.00000 3.14133 D1 -0.00331 -0.00000 0.00000 -0.00000 -0.00000 -0.00331 D2 3.08612 -0.00000 0.00000 -0.00000 -0.00000 3.08612 D3 -0.00231 0.00000 0.00000 -0.00000 -0.00000 -0.00231 D4 3.13036 0.00000 0.00000 -0.00000 -0.00000 3.13036 D5 -2.86312 0.00000 0.00000 0.00000 0.00000 -2.86311 D6 -0.79163 0.00000 0.00000 0.00000 0.00000 -0.79163 D7 1.27285 0.00000 0.00000 0.00000 0.00000 1.27286 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0.00000 0.00000 0.00000 0.00822 D27 -3.08352 0.00000 0.00000 0.00000 0.00000 -3.08352 D28 -0.01022 -0.00000 0.00000 -0.00000 -0.00000 -0.01022 D29 -3.14069 -0.00000 0.00000 0.00000 0.00000 -3.14069 D30 1.21083 -0.00000 0.00000 -0.00000 -0.00000 1.21083 D31 -0.87924 -0.00000 0.00000 -0.00000 -0.00000 -0.87924 D32 -2.93236 0.00000 0.00000 -0.00000 -0.00000 -2.93236 D33 -2.99446 -0.00000 0.00000 -0.00000 -0.00000 -2.99446 D34 1.19865 0.00000 0.00000 -0.00000 -0.00000 1.19865 D35 -0.85447 0.00000 0.00000 -0.00000 -0.00000 -0.85447 D36 -0.89297 -0.00000 0.00000 -0.00000 -0.00000 -0.89297 D37 -2.98304 0.00000 0.00000 -0.00000 -0.00000 -2.98304 D38 1.24702 0.00000 0.00000 -0.00000 -0.00000 1.24702 D39 -0.07081 0.00000 0.00000 -0.00000 -0.00000 -0.07081 D40 -3.11477 0.00000 0.00000 -0.00000 -0.00000 -3.11477 D41 1.95042 -0.00000 0.00000 -0.00000 -0.00000 1.95042 D42 -1.09354 -0.00000 0.00000 -0.00000 -0.00000 -1.09354 D43 -2.20289 -0.00000 0.00000 -0.00000 -0.00000 -2.20289 D44 1.03634 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0.00000 -3.13603 D63 -3.10264 -0.00000 0.00000 -0.00000 -0.00000 -3.10264 D64 0.10828 -0.00000 0.00000 -0.00000 -0.00000 0.10828 D65 0.10687 -0.00000 0.00000 -0.00000 -0.00000 0.10687 D66 -2.96539 -0.00000 0.00000 -0.00000 -0.00000 -2.96539 D67 -0.04617 0.00000 0.00000 0.00000 0.00000 -0.04617 D68 3.02264 0.00000 0.00000 0.00000 0.00000 3.02264 D69 3.03001 0.00000 0.00000 -0.00000 -0.00000 3.03001 D70 -0.05150 0.00000 0.00000 0.00000 0.00000 -0.05150 D71 0.09394 0.00000 0.00000 0.00000 0.00000 0.09394 D72 -3.10423 0.00000 0.00000 -0.00000 -0.00000 -3.10423 D73 -3.07043 0.00000 0.00000 0.00000 0.00000 -3.07043 D74 0.01459 0.00000 0.00000 -0.00000 -0.00000 0.01459 D75 0.00762 -0.00000 0.00000 0.00000 0.00000 0.00762 D76 3.13738 -0.00000 0.00000 -0.00000 -0.00000 3.13737 D77 -3.12421 0.00000 0.00000 0.00000 0.00000 -3.12421 D78 0.00554 0.00000 0.00000 0.00000 0.00000 0.00554 D79 -3.06109 0.00000 0.00000 0.00004 0.00004 -3.06105 D80 0.08035 0.00000 0.00000 0.00004 0.00004 0.08039 D81 0.09293 0.00000 0.00000 0.00004 0.00004 0.09297 D82 -3.04881 0.00000 0.00000 0.00004 0.00004 -3.04877 D83 -3.13844 -0.00000 0.00000 0.00000 0.00000 -3.13844 D84 0.01037 0.00000 0.00000 0.00000 0.00000 0.01037 D85 0.00330 -0.00000 0.00000 0.00000 0.00000 0.00330 D86 -3.13107 0.00000 0.00000 0.00000 0.00000 -3.13107 D87 3.13867 -0.00000 0.00000 -0.00000 -0.00000 3.13867 D88 -0.00176 0.00000 0.00000 -0.00000 -0.00000 -0.00176 D89 -0.00307 -0.00000 0.00000 -0.00000 -0.00000 -0.00307 D90 3.13969 0.00000 0.00000 -0.00000 -0.00000 3.13969 D91 -0.00119 0.00000 0.00000 -0.00000 -0.00000 -0.00119 D92 -3.14033 0.00000 0.00000 0.00000 0.00000 -3.14033 D93 3.13331 0.00000 0.00000 -0.00000 -0.00000 3.13331 D94 -0.00583 -0.00000 0.00000 -0.00000 -0.00000 -0.00583 D95 -0.00119 -0.00000 0.00000 -0.00000 -0.00000 -0.00119 D96 3.14154 -0.00000 0.00000 -0.00000 -0.00000 3.14154 D97 3.13796 -0.00000 0.00000 -0.00000 -0.00000 3.13796 D98 -0.00250 -0.00000 0.00000 -0.00000 -0.00000 -0.00250 D99 0.00142 -0.00000 0.00000 0.00000 0.00000 0.00142 D100 -3.14100 -0.00000 0.00000 0.00000 0.00000 -3.14100 D101 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D102 -0.00054 -0.00000 0.00000 -0.00000 -0.00000 -0.00054 D103 0.00073 0.00000 0.00000 0.00000 0.00000 0.00073 D104 3.14114 -0.00000 0.00000 0.00000 0.00000 3.14114 D105 -3.14003 0.00000 0.00000 0.00000 0.00000 -3.14003 D106 0.00038 -0.00000 0.00000 0.00000 0.00000 0.00038 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=-3.771472D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230417 5.330083 7.763596 2 9 0 -0.203579 7.355439 1.467816 3 9 0 3.054939 10.102380 4.835542 4 8 0 2.795741 5.892481 5.092400 5 1 0 1.848580 5.713663 5.056487 6 7 0 4.825372 6.250008 1.486282 7 7 0 4.794780 8.246441 2.543003 8 7 0 4.713262 7.233238 3.433530 9 7 0 1.924307 7.702738 8.770838 10 7 0 -0.168176 9.200035 15.905342 11 6 0 4.864256 7.603935 1.395708 12 6 0 4.719666 6.055149 2.783237 13 6 0 4.478086 7.503265 4.826039 14 6 0 2.992692 7.285279 5.184377 15 6 0 2.086296 8.055942 4.170265 16 6 0 1.291248 7.347098 3.270550 17 6 0 0.557316 8.048039 2.330702 18 6 0 0.529605 9.442650 2.312421 19 6 0 1.357723 10.111259 3.179561 20 6 0 2.141004 9.441475 4.067298 21 6 0 2.641613 7.810410 6.510102 22 6 0 2.259316 7.094468 7.629692 23 6 0 1.765544 5.490817 9.380487 24 6 0 1.654979 6.829082 9.751420 25 6 0 1.266452 7.316553 11.080809 26 6 0 1.070476 6.442319 12.152847 27 6 0 0.701254 6.922707 13.394991 28 6 0 0.523252 8.296111 13.582259 29 6 0 0.719696 9.179045 12.516707 30 6 0 1.088491 8.688657 11.278692 31 6 0 0.141665 8.795877 14.864534 32 1 0 4.952241 8.129950 0.460009 33 1 0 4.647779 5.110991 3.294407 34 1 0 1.281009 6.268626 3.235135 35 1 0 -0.185315 9.941271 1.667082 36 1 0 2.660967 8.883475 6.635187 37 1 0 1.585621 4.618594 9.986065 38 1 0 1.211440 5.378269 12.027268 39 1 0 0.551836 6.243779 14.221573 40 1 0 0.581600 10.239929 12.665832 41 1 0 1.242823 9.360573 10.447620 42 1 0 4.763427 8.531816 5.012635 43 1 0 5.075298 6.832089 5.440655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.047216 0.000000 3 F 5.659342 5.431870 0.000000 4 O 2.787683 4.926842 4.225684 0.000000 5 H 2.760684 4.448072 4.556858 0.964561 0.000000 6 N 6.854541 5.149046 5.403031 4.153470 4.679243 7 N 6.506589 5.189751 3.424513 4.004586 4.627382 8 N 5.341909 5.296631 3.598284 2.868164 3.626224 9 N 2.595714 7.614634 4.745858 4.191341 4.214090 10 N 9.328333 14.554929 11.564738 11.689501 11.572370 11 C 7.256550 5.074437 4.620424 4.568737 5.105755 12 C 5.614808 5.259224 4.833565 3.010014 3.677964 13 C 4.289986 5.763463 2.963248 2.344325 3.189057 14 C 3.325091 4.902439 2.839298 1.409658 1.948159 15 C 4.512550 3.610743 2.359825 2.456462 2.515585 16 C 5.013767 2.341886 3.626484 2.774625 2.483606 17 C 6.301024 1.342844 4.090558 4.157397 3.813998 18 C 7.037136 2.367988 3.630247 5.046518 4.814035 19 C 6.680915 3.600317 2.371265 4.850251 4.806521 20 C 5.529390 4.075037 1.364651 3.751648 3.867891 21 C 2.809333 5.807475 2.868469 2.389997 2.671749 22 C 1.769695 6.640985 4.181845 2.858387 2.949019 23 C 1.690052 8.364486 6.601937 4.428356 4.330535 24 C 2.555302 8.505844 6.069615 4.887231 4.829496 25 C 3.984870 9.724820 7.068442 6.342535 6.261037 26 C 4.674190 10.799394 8.418854 7.288949 7.175982 27 C 6.048752 11.969273 9.429439 8.624458 8.503458 28 C 6.750450 12.172629 9.283162 9.111496 9.006349 29 C 6.299908 11.236368 8.081225 8.380441 8.302898 30 C 4.993987 9.984999 6.883292 7.000251 6.938599 31 C 8.173000 13.478357 10.524960 10.534155 10.421678 32 H 8.281907 5.310181 5.160962 5.578154 6.049691 33 H 5.085793 5.648864 5.461337 2.696952 3.362091 34 H 4.721144 2.551192 4.517277 2.425969 1.986818 35 H 8.016627 2.593563 4.534792 6.083765 5.787700 36 H 3.753036 6.102643 2.208996 3.368145 3.633177 37 H 2.421021 9.124260 7.665421 5.199532 5.056586 38 H 4.384009 10.835752 8.799809 7.132098 7.007869 39 H 6.734830 12.824381 10.452363 9.407461 9.271535 40 H 7.131417 11.590184 8.212781 9.008863 8.943962 41 H 4.942082 9.313942 5.943859 6.566399 6.536911 42 H 4.922908 6.214560 2.327437 3.293059 4.054656 43 H 3.968051 6.627511 3.891377 2.490086 3.436593 6 7 8 9 10 6 N 0.000000 7 N 2.259058 0.000000 8 N 2.184281 1.351394 0.000000 9 N 7.974419 6.879038 6.040328 0.000000 10 N 15.541797 14.286090 13.536721 7.584295 0.000000 11 C 1.357510 1.316787 2.076760 7.940126 15.440284 12 C 1.315764 2.205701 1.345666 6.810283 14.351688 13 C 3.584025 2.421747 1.437812 4.703511 12.133331 14 C 4.255163 3.338894 2.455308 3.765424 11.340037 15 C 4.238832 3.165464 2.849662 4.616954 12.004317 16 C 4.108193 3.689564 3.427784 5.548010 12.853065 17 C 4.707682 4.247416 4.376302 6.592667 13.642738 18 C 5.415634 4.435742 4.862240 6.832543 13.612981 19 C 5.459034 3.961833 4.427996 6.114276 12.849288 20 C 4.904379 3.285439 3.448838 5.019308 12.063576 21 C 5.695825 4.534769 3.753685 2.374247 9.904368 22 C 6.711128 5.799140 4.863012 1.335828 8.877641 23 C 8.500434 7.970002 6.862315 2.299885 7.750568 24 C 8.871258 7.989276 7.030801 1.340654 6.842227 25 C 10.288750 9.284822 8.388582 2.432668 5.374177 26 C 11.309812 10.463002 9.482718 3.708864 4.818763 27 C 12.620548 11.673683 10.743526 4.846349 3.499141 28 C 13.000286 11.836959 11.030983 5.046268 2.586864 29 C 12.128730 10.814380 10.111322 4.202630 3.503085 30 C 10.761160 9.499705 8.763776 2.821339 4.821474 31 C 14.401256 13.182317 12.410044 6.442507 1.158718 32 H 2.145581 2.092183 3.114969 8.855551 16.307117 33 H 2.144345 3.227579 2.127810 6.642721 14.104941 34 H 3.952384 4.091135 3.570742 5.754521 13.085390 35 H 6.226163 5.333014 5.869399 7.741117 14.257551 36 H 6.175032 4.658856 4.145576 2.549081 9.697424 37 H 9.241418 8.880267 7.717137 3.332180 7.687863 38 H 11.177335 10.536509 9.463403 4.063948 5.616822 39 H 13.433196 12.585794 11.605100 5.807129 3.477492 40 H 12.606007 11.144351 10.552072 4.838510 3.483958 41 H 10.139815 8.737314 8.109683 2.454473 5.639452 42 H 4.200672 2.486263 2.045090 4.782474 11.975737 43 H 4.004790 3.236583 2.078591 4.666572 11.941979 11 12 13 14 15 11 C 0.000000 12 C 2.084437 0.000000 13 C 3.453467 2.515639 0.000000 14 C 4.237725 3.203301 1.543477 0.000000 15 C 3.952156 3.586315 2.540896 1.563297 0.000000 16 C 4.043189 3.696033 3.549630 2.561537 1.394291 17 C 4.429580 4.636978 4.679309 3.828358 2.392036 18 C 4.796920 5.408645 5.066556 4.355362 2.792459 19 C 4.665253 5.283159 4.387390 3.831263 2.395129 20 C 4.234389 4.445842 3.129584 2.573406 1.390431 21 C 5.580305 4.613976 2.510586 1.468524 2.417333 22 C 6.775532 5.533682 3.598684 2.560042 3.594719 23 C 8.821790 7.250450 5.670170 4.725814 5.816284 24 C 8.984307 7.651592 5.716978 4.780739 5.730664 25 C 10.335761 9.075546 7.033605 6.144004 6.998175 26 C 11.465521 10.062609 8.149818 7.277710 8.207149 27 C 12.719177 11.380230 9.382348 8.532076 9.396709 28 C 12.955132 11.800453 9.640576 8.811602 9.543921 29 C 11.972258 10.977200 8.722391 7.906700 8.531825 30 C 10.635149 9.606953 7.384527 6.537287 7.205947 31 C 14.322460 13.207097 11.011211 10.203709 10.894791 32 H 1.077018 3.123504 4.436190 5.183914 4.688829 33 H 3.141129 1.076057 2.845640 3.322474 4.000132 34 H 4.243371 3.474787 3.778440 2.786214 2.171969 35 H 5.570903 6.356618 6.137605 5.433727 3.870479 36 H 5.826135 5.203383 2.912030 2.183831 2.662874 37 H 9.667261 7.985403 6.581303 5.669855 6.774183 38 H 11.459787 9.910496 8.188058 7.323572 8.346724 39 H 13.599625 12.175464 10.260497 9.418779 10.327986 40 H 12.341204 11.502246 9.172475 8.397350 8.899920 41 H 9.906446 9.041960 6.746754 5.922044 6.466738 42 H 3.735411 3.332568 1.083584 2.172291 2.846590 43 H 4.123334 2.791412 1.088527 2.146697 3.470712 16 17 18 19 20 16 C 0.000000 17 C 1.383217 0.000000 18 C 2.426819 1.395005 0.000000 19 C 2.766457 2.370251 1.372861 0.000000 20 C 2.396520 2.732307 2.382478 1.360228 0.000000 21 C 3.540176 4.676339 4.974466 4.246738 2.979643 22 C 4.472483 5.646717 6.064589 5.451383 4.267680 23 C 6.403286 7.595965 8.191586 7.743791 6.631639 24 C 6.511706 7.599854 7.964666 7.351896 6.274556 25 C 7.810358 8.809218 9.052505 8.381433 7.380343 26 C 8.930990 9.965752 10.301870 9.698634 8.690056 27 C 10.150494 11.122302 11.366747 10.721606 9.768466 28 C 10.383728 11.254343 11.328011 10.592792 9.719231 29 C 9.443205 10.249890 10.209460 9.405232 8.572134 30 C 8.122268 8.986605 9.015258 8.227527 7.326576 31 C 11.740569 12.563000 12.574750 11.821489 10.999747 32 H 4.681332 4.777193 4.971350 4.923628 4.757698 33 H 4.033242 5.127073 6.056973 5.986681 5.063040 34 H 1.079101 2.123215 3.389754 3.843800 3.391025 35 H 3.388375 2.139210 1.084526 2.167361 3.379733 36 H 3.944284 4.863322 4.851978 3.891947 2.678764 37 H 7.254621 8.451218 9.125321 8.749274 7.655091 38 H 8.975677 10.078639 10.552836 10.035164 8.985258 39 H 11.031271 12.026978 12.331308 11.727441 10.763828 40 H 9.856136 10.565032 10.384194 9.518837 8.775195 41 H 7.454312 8.250880 8.166815 7.307627 6.443739 42 H 4.061335 5.011804 5.103530 4.177754 2.932276 43 H 4.392451 5.618053 6.104441 5.448474 4.159938 21 22 23 24 25 21 C 0.000000 22 C 1.382826 0.000000 23 C 3.793036 2.425034 0.000000 24 C 3.527406 2.222022 1.393115 0.000000 25 C 4.798575 3.597958 2.544307 1.468283 0.000000 26 C 6.015041 4.722030 3.012384 2.501616 1.397126 27 C 7.207962 5.974590 4.393093 3.767489 2.414540 28 C 7.398565 6.315926 5.202678 4.255386 2.787317 29 C 6.453389 5.531618 4.953049 3.747518 2.414461 30 C 5.091459 4.150598 3.779916 2.472142 1.397675 31 C 8.775957 7.728012 6.605693 5.683514 4.215462 32 H 6.484191 7.728417 9.833361 9.944572 11.271559 33 H 4.653199 5.332319 6.744769 7.321318 8.770742 34 H 3.867008 4.577252 6.213301 6.551025 7.915362 35 H 5.998911 7.045086 9.116414 8.856010 9.880031 36 H 1.080505 2.085884 4.455175 3.865676 4.915635 37 H 4.835817 3.483720 1.076972 2.223988 2.929047 38 H 6.196760 4.835500 2.706501 2.735155 2.157721 39 H 8.141762 6.862364 5.047390 4.641311 3.394985 40 H 6.931034 6.170200 5.894852 4.613006 3.395210 41 H 4.456867 3.756222 4.048089 2.657633 2.139977 42 H 2.695353 3.896861 6.108445 5.917587 7.108335 43 H 2.832605 3.576378 5.317495 5.502843 6.823001 26 27 28 29 30 26 C 0.000000 27 C 1.382035 0.000000 28 C 2.404001 1.397495 0.000000 29 C 2.783004 2.421319 1.397700 0.000000 30 C 2.410499 2.783389 2.404165 1.381727 0.000000 31 C 3.708796 2.445702 1.428146 2.448107 3.710288 32 H 12.435380 13.669020 13.850524 12.821037 11.501505 33 H 9.645802 10.994506 11.532416 10.818027 9.445476 34 H 8.921888 10.197383 10.571087 9.743366 8.401929 35 H 11.125240 12.142553 12.049069 10.913954 9.776230 36 H 6.239670 7.306165 7.292231 6.200659 4.906401 37 H 2.878592 4.208541 5.252178 5.286935 4.299236 38 H 1.080668 2.125146 3.377189 3.863582 3.396197 39 H 2.141969 1.080049 2.149792 3.398608 3.863415 40 H 3.863159 3.398522 2.149807 1.080178 2.141855 41 H 3.384334 3.863093 3.387746 2.141900 1.079801 42 H 8.305812 9.452744 9.564157 8.548786 7.265894 43 H 7.825857 9.078102 9.441939 8.634233 7.309182 31 32 33 34 35 31 C 0.000000 32 H 15.201166 0.000000 33 H 12.951883 4.152184 0.000000 34 H 11.955251 4.964252 3.560726 0.000000 35 H 13.251097 5.579641 7.024144 4.254083 0.000000 36 H 8.606782 6.629522 5.416629 4.505782 5.822570 37 H 6.582869 10.696237 7.375469 6.956324 10.033572 38 H 4.568866 12.464623 9.388435 8.837374 11.406374 39 H 2.663615 14.570582 11.724457 11.010637 13.108397 40 H 2.667043 13.135320 11.430810 10.256631 11.029499 41 H 4.586999 10.725045 8.990057 7.847390 8.914854 42 H 10.885326 4.574227 3.829846 4.517606 6.137535 43 H 10.816963 5.148439 2.784121 4.424753 7.181986 36 37 38 39 40 36 H 0.000000 37 H 5.529373 0.000000 38 H 6.592583 2.209893 0.000000 39 H 8.304799 4.652898 2.449317 0.000000 40 H 6.521688 6.307822 4.943704 4.288407 0.000000 41 H 4.095534 4.776705 4.284276 4.943136 2.476075 42 H 2.678932 7.081437 8.471514 10.381577 8.886887 43 H 3.385866 6.143139 7.773446 9.895066 9.165690 41 42 43 41 H 0.000000 42 H 6.528442 0.000000 43 H 6.793438 1.780319 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3366378 0.0584630 0.0557306 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.4821857375 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.4469397582 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-47478.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= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 367. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3431 1155. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 367. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2813 1300. Error on total polarization charges = 0.00602 SCF Done: E(RPW6B95D3) = -1756.79213802 A.U. after 5 cycles NFock= 5 Conv=0.33D-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 -0.000000587 -0.000000081 -0.000000168 2 9 -0.000000989 0.000001116 0.000000374 3 9 0.000000471 -0.000000156 0.000000031 4 8 -0.000000860 -0.000000093 -0.000000183 5 1 -0.000000905 0.000000219 -0.000000051 6 7 -0.000001406 -0.000000478 -0.000000565 7 7 -0.000000535 -0.000000548 -0.000000400 8 7 -0.000000732 -0.000000570 -0.000000467 9 7 0.000000355 -0.000000051 0.000000035 10 7 0.000002023 0.000000133 0.000000505 11 6 -0.000000866 -0.000000476 -0.000000442 12 6 -0.000001114 -0.000000526 -0.000000521 13 6 -0.000000403 -0.000000598 -0.000000387 14 6 -0.000000389 -0.000000106 -0.000000182 15 6 -0.000000288 0.000000171 0.000000097 16 6 -0.000000670 0.000000533 0.000000124 17 6 -0.000000636 0.000000823 0.000000295 18 6 -0.000000195 0.000000817 0.000000406 19 6 0.000000167 0.000000562 0.000000289 20 6 0.000000112 0.000000173 0.000000131 21 6 -0.000000005 -0.000000145 -0.000000094 22 6 -0.000000048 -0.000000078 -0.000000006 23 6 -0.000000228 -0.000000032 -0.000000117 24 6 0.000000234 -0.000000032 0.000000046 25 6 0.000000609 0.000000001 0.000000128 26 6 0.000000525 -0.000000008 0.000000079 27 6 0.000000863 0.000000048 0.000000212 28 6 0.000001345 0.000000066 0.000000326 29 6 0.000001449 0.000000080 0.000000378 30 6 0.000001090 0.000000025 0.000000249 31 6 0.000001732 0.000000090 0.000000400 32 1 -0.000000917 -0.000000449 -0.000000437 33 1 -0.000001391 -0.000000541 -0.000000586 34 1 -0.000001043 0.000000528 0.000000062 35 1 -0.000000139 0.000001100 0.000000552 36 1 0.000000358 -0.000000130 0.000000007 37 1 -0.000000419 -0.000000022 -0.000000115 38 1 0.000000152 -0.000000044 0.000000011 39 1 0.000000801 0.000000015 0.000000176 40 1 0.000001813 0.000000109 0.000000445 41 1 0.000001163 0.000000058 0.000000273 42 1 -0.000000020 -0.000000678 -0.000000374 43 1 -0.000000480 -0.000000824 -0.000000537 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002023 RMS 0.000000593 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 0.000000019 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= -2.27D-11 DEPred=-3.77D-12 R= 6.03D+00 Trust test= 6.03D+00 RLast= 7.40D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 0 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00118 0.00374 0.00562 0.00670 0.01092 Eigenvalues --- 0.01192 0.01448 0.01524 0.01620 0.01842 Eigenvalues --- 0.01854 0.01887 0.01987 0.02093 0.02122 Eigenvalues --- 0.02124 0.02156 0.02182 0.02189 0.02216 Eigenvalues --- 0.02229 0.02235 0.02254 0.02260 0.02309 Eigenvalues --- 0.02316 0.02379 0.02430 0.02508 0.02523 Eigenvalues --- 0.02589 0.03442 0.04340 0.05220 0.05444 Eigenvalues --- 0.05612 0.06220 0.06337 0.07063 0.07480 Eigenvalues --- 0.08066 0.08121 0.09301 0.12795 0.13340 Eigenvalues --- 0.15384 0.15740 0.15838 0.15917 0.15987 Eigenvalues --- 0.16002 0.16007 0.16011 0.16043 0.16127 Eigenvalues --- 0.16250 0.16658 0.19948 0.21680 0.22053 Eigenvalues --- 0.22840 0.23067 0.23343 0.23425 0.23656 Eigenvalues --- 0.23944 0.24360 0.24790 0.24909 0.24939 Eigenvalues --- 0.25208 0.25849 0.25875 0.26305 0.26692 Eigenvalues --- 0.27597 0.31336 0.33003 0.34352 0.34673 Eigenvalues --- 0.34937 0.35396 0.35500 0.35800 0.35862 Eigenvalues --- 0.35884 0.35951 0.35999 0.36098 0.36286 Eigenvalues --- 0.36454 0.36566 0.37041 0.38380 0.39857 Eigenvalues --- 0.40607 0.41202 0.41747 0.42306 0.43012 Eigenvalues --- 0.43751 0.44637 0.45067 0.46122 0.46270 Eigenvalues --- 0.46810 0.47257 0.47452 0.47828 0.49460 Eigenvalues --- 0.49959 0.51695 0.52344 0.52817 0.53536 Eigenvalues --- 0.53623 0.54434 0.54755 0.56347 0.57064 Eigenvalues --- 0.60987 0.67491 1.28703 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 185 184 183 182 181 180 179 178 177 176 RFO step: Lambda=-3.56992564D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.17850229D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001429 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34424 -0.00000 0.00000 -0.00000 -0.00000 3.34424 R2 3.19374 -0.00000 0.00000 -0.00000 -0.00000 3.19374 R3 2.53761 0.00000 0.00000 0.00000 0.00000 2.53761 R4 2.57882 0.00000 0.00000 0.00000 0.00000 2.57882 R5 1.82276 -0.00000 0.00000 -0.00000 -0.00000 1.82276 R6 2.66387 0.00000 0.00000 0.00000 0.00000 2.66387 R7 2.56532 -0.00000 0.00000 0.00000 0.00000 2.56532 R8 2.48643 0.00000 0.00000 0.00000 0.00000 2.48643 R9 2.55376 -0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48837 -0.00000 0.00000 -0.00000 -0.00000 2.48837 R11 2.54294 -0.00000 0.00000 -0.00000 -0.00000 2.54294 R12 2.71707 0.00000 0.00000 0.00000 0.00000 2.71707 R13 2.52435 -0.00000 0.00000 -0.00000 -0.00000 2.52435 R14 2.53347 -0.00000 0.00000 0.00000 0.00000 2.53347 R15 2.18966 0.00000 0.00000 0.00000 0.00000 2.18966 R16 2.03527 0.00000 0.00000 0.00000 0.00000 2.03527 R17 2.03345 -0.00000 0.00000 0.00000 0.00000 2.03345 R18 2.91675 -0.00000 0.00000 -0.00000 -0.00000 2.91675 R19 2.04768 0.00000 0.00000 0.00000 0.00000 2.04768 R20 2.05702 0.00000 0.00000 0.00000 0.00000 2.05702 R21 2.95420 -0.00000 0.00000 -0.00000 -0.00000 2.95420 R22 2.77511 -0.00000 0.00000 -0.00000 -0.00000 2.77511 R23 2.63483 -0.00000 0.00000 0.00000 0.00000 2.63483 R24 2.62753 -0.00000 0.00000 0.00000 0.00000 2.62753 R25 2.61390 0.00000 0.00000 -0.00000 -0.00000 2.61390 R26 2.03921 0.00000 0.00000 0.00000 0.00000 2.03921 R27 2.63618 0.00000 0.00000 0.00000 0.00000 2.63618 R28 2.59433 0.00000 0.00000 0.00000 0.00000 2.59433 R29 2.04946 0.00000 0.00000 0.00000 0.00000 2.04946 R30 2.57046 0.00000 0.00000 0.00000 0.00000 2.57046 R31 2.61316 -0.00000 0.00000 -0.00000 -0.00000 2.61316 R32 2.04186 0.00000 0.00000 0.00000 0.00000 2.04186 R33 2.63261 0.00000 0.00000 0.00000 0.00000 2.63261 R34 2.03518 -0.00000 0.00000 -0.00000 -0.00000 2.03518 R35 2.77465 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2.25650 A8 1.95894 -0.00000 0.00000 0.00000 0.00000 1.95894 A9 2.01197 -0.00000 0.00000 0.00000 0.00000 2.01197 A10 2.15007 -0.00000 0.00000 -0.00000 -0.00000 2.15007 A11 2.12112 0.00000 0.00000 0.00000 0.00000 2.12112 A12 1.92524 0.00000 0.00000 0.00000 0.00000 1.92524 A13 2.21875 -0.00000 0.00000 0.00000 0.00000 2.21875 A14 2.13919 -0.00000 0.00000 -0.00000 -0.00000 2.13919 A15 1.93450 0.00000 0.00000 0.00000 0.00000 1.93450 A16 1.87756 -0.00000 0.00000 -0.00000 -0.00000 1.87756 A17 1.91910 -0.00000 0.00000 0.00000 0.00000 1.91910 A18 1.92570 -0.00000 0.00000 -0.00000 -0.00000 1.92570 A19 1.88581 -0.00000 0.00000 0.00000 0.00000 1.88581 A20 1.92151 0.00000 0.00000 -0.00000 -0.00000 1.92151 A21 1.83263 0.00000 0.00000 0.00000 0.00000 1.83263 A22 1.94308 0.00000 0.00000 0.00000 0.00000 1.94308 A23 1.95931 -0.00000 0.00000 -0.00000 -0.00000 1.95931 A24 1.91532 -0.00000 0.00000 0.00000 0.00000 1.91532 A25 1.97051 0.00000 0.00000 0.00000 0.00000 1.97051 A26 1.84494 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 2.01020 A46 1.96628 0.00000 0.00000 0.00000 0.00000 1.96628 A47 2.19193 -0.00000 0.00000 -0.00000 -0.00000 2.19193 A48 2.12377 0.00000 0.00000 0.00000 0.00000 2.12377 A49 1.94758 0.00000 0.00000 0.00000 0.00000 1.94758 A50 2.10236 -0.00000 0.00000 -0.00000 -0.00000 2.10236 A51 2.23321 -0.00000 0.00000 0.00000 0.00000 2.23321 A52 1.99908 -0.00000 0.00000 -0.00000 -0.00000 1.99908 A53 2.09328 -0.00000 0.00000 -0.00000 -0.00000 2.09328 A54 2.19076 0.00000 0.00000 0.00000 0.00000 2.19076 A55 2.12246 -0.00000 0.00000 0.00000 0.00000 2.12246 A56 2.08037 0.00000 0.00000 -0.00000 -0.00000 2.08037 A57 2.08036 0.00000 0.00000 -0.00000 -0.00000 2.08036 A58 2.10554 -0.00000 0.00000 0.00000 0.00000 2.10554 A59 2.10442 0.00000 0.00000 0.00000 0.00000 2.10442 A60 2.07321 -0.00000 0.00000 -0.00000 -0.00000 2.07321 A61 2.08986 0.00000 0.00000 0.00000 0.00000 2.08986 A62 2.10170 -0.00000 0.00000 -0.00000 -0.00000 2.10170 A63 2.09162 0.00000 0.00000 0.00000 0.00000 2.09162 A64 2.09527 0.00000 0.00000 -0.00000 -0.00000 2.09527 A65 2.09238 -0.00000 0.00000 0.00000 0.00000 2.09238 A66 2.09554 -0.00000 0.00000 0.00000 0.00000 2.09554 A67 2.09022 -0.00000 0.00000 -0.00000 -0.00000 2.09022 A68 2.09117 0.00000 0.00000 0.00000 0.00000 2.09117 A69 2.10179 0.00000 0.00000 -0.00000 -0.00000 2.10179 A70 2.10512 0.00000 0.00000 0.00000 0.00000 2.10512 A71 2.07568 0.00000 0.00000 -0.00000 -0.00000 2.07568 A72 2.10239 -0.00000 0.00000 -0.00000 -0.00000 2.10239 A73 3.14039 0.00000 0.00000 0.00000 0.00000 3.14039 A74 3.14133 -0.00000 0.00000 0.00000 0.00000 3.14133 D1 -0.00331 0.00000 0.00000 0.00000 0.00000 -0.00331 D2 3.08612 0.00000 0.00000 0.00000 0.00000 3.08612 D3 -0.00231 -0.00000 0.00000 0.00000 0.00000 -0.00231 D4 3.13036 -0.00000 0.00000 0.00000 0.00000 3.13036 D5 -2.86311 -0.00000 0.00000 -0.00000 -0.00000 -2.86312 D6 -0.79163 -0.00000 0.00000 -0.00000 -0.00000 -0.79163 D7 1.27286 -0.00000 0.00000 -0.00000 -0.00000 1.27285 D8 0.00409 -0.00000 0.00000 -0.00000 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D27 -3.08352 -0.00000 0.00000 -0.00000 -0.00000 -3.08352 D28 -0.01022 0.00000 0.00000 0.00000 0.00000 -0.01022 D29 -3.14069 0.00000 0.00000 -0.00000 -0.00000 -3.14069 D30 1.21083 0.00000 0.00000 0.00000 0.00000 1.21083 D31 -0.87924 -0.00000 0.00000 0.00000 0.00000 -0.87924 D32 -2.93236 -0.00000 0.00000 0.00000 0.00000 -2.93236 D33 -2.99446 0.00000 0.00000 0.00000 0.00000 -2.99446 D34 1.19865 -0.00000 0.00000 0.00000 0.00000 1.19865 D35 -0.85447 -0.00000 0.00000 0.00000 0.00000 -0.85447 D36 -0.89297 0.00000 0.00000 0.00000 0.00000 -0.89297 D37 -2.98304 -0.00000 0.00000 0.00000 0.00000 -2.98304 D38 1.24702 -0.00000 0.00000 0.00000 0.00000 1.24702 D39 -0.07081 -0.00000 0.00000 0.00000 0.00000 -0.07081 D40 -3.11477 -0.00000 0.00000 0.00000 0.00000 -3.11477 D41 1.95042 0.00000 0.00000 0.00000 0.00000 1.95042 D42 -1.09354 0.00000 0.00000 0.00000 0.00000 -1.09354 D43 -2.20289 0.00000 0.00000 0.00000 0.00000 -2.20289 D44 1.03634 0.00000 0.00000 0.00000 0.00000 1.03634 D45 0.08882 -0.00000 0.00000 -0.00000 -0.00000 0.08882 D46 -3.02962 -0.00000 0.00000 -0.00000 -0.00000 -3.02962 D47 -1.97871 -0.00000 0.00000 -0.00000 -0.00000 -1.97871 D48 1.18604 -0.00000 0.00000 -0.00000 -0.00000 1.18604 D49 2.21045 -0.00000 0.00000 -0.00000 -0.00000 2.21045 D50 -0.90800 -0.00000 0.00000 -0.00000 -0.00000 -0.90800 D51 -3.07612 -0.00000 0.00000 -0.00000 -0.00000 -3.07612 D52 -0.01163 0.00000 0.00000 0.00000 0.00000 -0.01163 D53 -0.02989 -0.00000 0.00000 -0.00000 -0.00000 -0.02989 D54 3.03459 -0.00000 0.00000 0.00000 0.00000 3.03459 D55 0.05172 0.00000 0.00000 0.00000 0.00000 0.05172 D56 3.13505 0.00000 0.00000 0.00000 0.00000 3.13505 D57 -2.99332 0.00000 0.00000 0.00000 0.00000 -2.99332 D58 0.09000 0.00000 0.00000 0.00000 0.00000 0.09000 D59 3.13999 -0.00000 0.00000 -0.00000 -0.00000 3.13999 D60 -0.06866 0.00000 0.00000 -0.00000 -0.00000 -0.06866 D61 0.07263 -0.00000 0.00000 -0.00000 -0.00000 0.07263 D62 -3.13603 -0.00000 0.00000 -0.00000 -0.00000 -3.13603 D63 -3.10264 0.00000 0.00000 0.00000 0.00000 -3.10264 D64 0.10828 0.00000 0.00000 0.00000 0.00000 0.10828 D65 0.10687 0.00000 0.00000 0.00000 0.00000 0.10687 D66 -2.96539 -0.00000 0.00000 0.00000 0.00000 -2.96539 D67 -0.04617 -0.00000 0.00000 -0.00000 -0.00000 -0.04617 D68 3.02264 -0.00000 0.00000 -0.00000 -0.00000 3.02264 D69 3.03001 -0.00000 0.00000 0.00000 0.00000 3.03001 D70 -0.05150 0.00000 0.00000 -0.00000 -0.00000 -0.05150 D71 0.09394 -0.00000 0.00000 -0.00000 -0.00000 0.09394 D72 -3.10423 -0.00000 0.00000 0.00000 0.00000 -3.10423 D73 -3.07043 -0.00000 0.00000 -0.00000 -0.00000 -3.07043 D74 0.01459 -0.00000 0.00000 0.00000 0.00000 0.01459 D75 0.00762 0.00000 0.00000 -0.00000 -0.00000 0.00762 D76 3.13737 0.00000 0.00000 0.00000 0.00000 3.13738 D77 -3.12421 -0.00000 0.00000 -0.00000 -0.00000 -3.12421 D78 0.00554 -0.00000 0.00000 -0.00000 -0.00000 0.00554 D79 -3.06105 -0.00000 0.00000 -0.00002 -0.00002 -3.06108 D80 0.08039 -0.00000 0.00000 -0.00002 -0.00002 0.08036 D81 0.09297 -0.00000 0.00000 -0.00002 -0.00002 0.09295 D82 -3.04877 -0.00000 0.00000 -0.00002 -0.00002 -3.04880 D83 -3.13844 0.00000 0.00000 -0.00000 -0.00000 -3.13844 D84 0.01037 -0.00000 0.00000 -0.00000 -0.00000 0.01037 D85 0.00330 0.00000 0.00000 -0.00000 -0.00000 0.00330 D86 -3.13107 -0.00000 0.00000 -0.00000 -0.00000 -3.13107 D87 3.13867 0.00000 0.00000 0.00000 0.00000 3.13867 D88 -0.00176 -0.00000 0.00000 0.00000 0.00000 -0.00176 D89 -0.00307 0.00000 0.00000 0.00000 0.00000 -0.00307 D90 3.13969 -0.00000 0.00000 0.00000 0.00000 3.13969 D91 -0.00119 -0.00000 0.00000 0.00000 0.00000 -0.00119 D92 -3.14033 -0.00000 0.00000 -0.00000 -0.00000 -3.14033 D93 3.13331 -0.00000 0.00000 0.00000 0.00000 3.13331 D94 -0.00583 0.00000 0.00000 0.00000 0.00000 -0.00583 D95 -0.00119 0.00000 0.00000 0.00000 0.00000 -0.00119 D96 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 D97 3.13796 0.00000 0.00000 0.00000 0.00000 3.13796 D98 -0.00250 0.00000 0.00000 0.00000 0.00000 -0.00250 D99 0.00142 0.00000 0.00000 -0.00000 -0.00000 0.00142 D100 -3.14100 0.00000 0.00000 -0.00000 -0.00000 -3.14100 D101 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D102 -0.00054 0.00000 0.00000 0.00000 0.00000 -0.00054 D103 0.00073 -0.00000 0.00000 -0.00000 -0.00000 0.00073 D104 3.14114 0.00000 0.00000 -0.00000 -0.00000 3.14114 D105 -3.14003 -0.00000 0.00000 -0.00000 -0.00000 -3.14003 D106 0.00038 0.00000 0.00000 -0.00000 -0.00000 0.00038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000087 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-1.697201D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230424 5.330084 7.763597 2 9 0 -0.203582 7.355427 1.467819 3 9 0 3.054933 10.102380 4.835539 4 8 0 2.795746 5.892482 5.092402 5 1 0 1.848586 5.713660 5.056491 6 7 0 4.825376 6.250013 1.486282 7 7 0 4.794778 8.246447 2.543002 8 7 0 4.713263 7.233244 3.433529 9 7 0 1.924307 7.702738 8.770838 10 7 0 -0.168176 9.200036 15.905341 11 6 0 4.864256 7.603940 1.395707 12 6 0 4.719671 6.055155 2.783236 13 6 0 4.478087 7.503270 4.826038 14 6 0 2.992693 7.285280 5.184378 15 6 0 2.086294 8.055939 4.170265 16 6 0 1.291248 7.347092 3.270551 17 6 0 0.557312 8.048031 2.330703 18 6 0 0.529598 9.442641 2.312422 19 6 0 1.357714 10.111253 3.179560 20 6 0 2.140999 9.441472 4.067297 21 6 0 2.641613 7.810411 6.510102 22 6 0 2.259319 7.094469 7.629693 23 6 0 1.765550 5.490817 9.380488 24 6 0 1.654981 6.829082 9.751420 25 6 0 1.266452 7.316553 11.080808 26 6 0 1.070451 6.442316 12.152841 27 6 0 0.701228 6.922705 13.394984 28 6 0 0.523252 8.296112 13.582259 29 6 0 0.719721 9.179047 12.516712 30 6 0 1.088515 8.688659 11.278698 31 6 0 0.141665 8.795878 14.864533 32 1 0 4.952239 8.129956 0.460008 33 1 0 4.647786 5.110996 3.294407 34 1 0 1.281011 6.268620 3.235138 35 1 0 -0.185325 9.941260 1.667083 36 1 0 2.660964 8.883477 6.635186 37 1 0 1.585631 4.618594 9.986065 38 1 0 1.211394 5.378264 12.027257 39 1 0 0.551791 6.243775 14.221561 40 1 0 0.581644 10.239934 12.665843 41 1 0 1.242866 9.360577 10.447630 42 1 0 4.763424 8.531822 5.012634 43 1 0 5.075301 6.832097 5.440655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.047214 0.000000 3 F 5.659342 5.431870 0.000000 4 O 2.787681 4.926843 4.225684 0.000000 5 H 2.760680 4.448074 4.556858 0.964561 0.000000 6 N 6.854541 5.149048 5.403029 4.153471 4.679246 7 N 6.506589 5.189753 3.424511 4.004587 4.627384 8 N 5.341909 5.296632 3.598282 2.868165 3.626225 9 N 2.595714 7.614632 4.745858 4.191340 4.214088 10 N 9.328333 14.554926 11.564738 11.689500 11.572367 11 C 7.256550 5.074440 4.620422 4.568738 5.105757 12 C 5.614808 5.259225 4.833563 3.010015 3.677966 13 C 4.289986 5.763464 2.963246 2.344325 3.189057 14 C 3.325090 4.902439 2.839298 1.409658 1.948159 15 C 4.512549 3.610743 2.359825 2.456462 2.515585 16 C 5.013765 2.341886 3.626484 2.774625 2.483607 17 C 6.301022 1.342844 4.090558 4.157398 3.813999 18 C 7.037134 2.367988 3.630247 5.046519 4.814036 19 C 6.680914 3.600317 2.371265 4.850251 4.806522 20 C 5.529389 4.075037 1.364651 3.751648 3.867892 21 C 2.809333 5.807474 2.868469 2.389997 2.671748 22 C 1.769695 6.640984 4.181845 2.858387 2.949017 23 C 1.690052 8.364483 6.601937 4.428354 4.330531 24 C 2.555302 8.505841 6.069615 4.887230 4.829493 25 C 3.984870 9.724817 7.068442 6.342534 6.261034 26 C 4.674190 10.799381 8.418856 7.288948 7.175975 27 C 6.048752 11.969261 9.429441 8.624456 8.503452 28 C 6.750450 12.172626 9.283163 9.111495 9.006347 29 C 6.299909 11.236375 8.081224 8.380441 8.302900 30 C 4.993988 9.985007 6.883291 7.000250 6.938601 31 C 8.173000 13.478354 10.524960 10.534154 10.421676 32 H 8.281907 5.310185 5.160959 5.578156 6.049694 33 H 5.085794 5.648864 5.461335 2.696953 3.362092 34 H 4.721142 2.551192 4.517277 2.425970 1.986819 35 H 8.016625 2.593563 4.534792 6.083765 5.787700 36 H 3.753036 6.102642 2.208996 3.368145 3.633176 37 H 2.421021 9.124257 7.665421 5.199530 5.056582 38 H 4.384009 10.835731 8.799813 7.132097 7.007858 39 H 6.734830 12.824363 10.452366 9.407459 9.271526 40 H 7.131417 11.590198 8.212779 9.008862 8.943966 41 H 4.942083 9.313960 5.943856 6.566399 6.536917 42 H 4.922907 6.214561 2.327436 3.293059 4.054656 43 H 3.968051 6.627511 3.891376 2.490086 3.436593 6 7 8 9 10 6 N 0.000000 7 N 2.259058 0.000000 8 N 2.184281 1.351394 0.000000 9 N 7.974419 6.879038 6.040328 0.000000 10 N 15.541797 14.286089 13.536720 7.584294 0.000000 11 C 1.357510 1.316787 2.076760 7.940127 15.440284 12 C 1.315764 2.205701 1.345666 6.810284 14.351688 13 C 3.584025 2.421747 1.437812 4.703511 12.133331 14 C 4.255163 3.338894 2.455308 3.765424 11.340037 15 C 4.238833 3.165464 2.849661 4.616954 12.004316 16 C 4.108194 3.689565 3.427785 5.548009 12.853063 17 C 4.707683 4.247418 4.376303 6.592665 13.642736 18 C 5.415634 4.435742 4.862239 6.832541 13.612979 19 C 5.459033 3.961832 4.427996 6.114276 12.849287 20 C 4.904378 3.285438 3.448837 5.019307 12.063576 21 C 5.695825 4.534769 3.753685 2.374247 9.904367 22 C 6.711129 5.799140 4.863012 1.335828 8.877640 23 C 8.500435 7.970002 6.862315 2.299885 7.750569 24 C 8.871259 7.989277 7.030802 1.340654 6.842227 25 C 10.288750 9.284822 8.388583 2.432668 5.374177 26 C 11.309815 10.463006 9.482723 3.708865 4.818763 27 C 12.620551 11.673687 10.743530 4.846349 3.499141 28 C 13.000286 11.836959 11.030983 5.046268 2.586864 29 C 12.128728 10.814376 10.111317 4.202629 3.503085 30 C 10.761158 9.499701 8.763771 2.821338 4.821474 31 C 14.401256 13.182316 12.410043 6.442506 1.158718 32 H 2.145581 2.092183 3.114969 8.855551 16.307116 33 H 2.144345 3.227579 2.127810 6.642722 14.104942 34 H 3.952387 4.091138 3.570743 5.754520 13.085388 35 H 6.226163 5.333015 5.869399 7.741115 14.257549 36 H 6.175032 4.658856 4.145576 2.549082 9.697423 37 H 9.241417 8.880267 7.717137 3.332180 7.687865 38 H 11.177341 10.536518 9.463413 4.063950 5.616822 39 H 13.433201 12.585800 11.605107 5.807130 3.477492 40 H 12.606003 11.144343 10.552065 4.838509 3.483958 41 H 10.139810 8.737306 8.109674 2.454470 5.639452 42 H 4.200672 2.486263 2.045090 4.782475 11.975736 43 H 4.004790 3.236583 2.078591 4.666573 11.941978 11 12 13 14 15 11 C 0.000000 12 C 2.084437 0.000000 13 C 3.453467 2.515639 0.000000 14 C 4.237725 3.203302 1.543477 0.000000 15 C 3.952157 3.586316 2.540896 1.563297 0.000000 16 C 4.043192 3.696034 3.549630 2.561537 1.394291 17 C 4.429582 4.636979 4.679309 3.828358 2.392036 18 C 4.796921 5.408645 5.066556 4.355362 2.792459 19 C 4.665253 5.283158 4.387390 3.831263 2.395129 20 C 4.234388 4.445841 3.129584 2.573405 1.390431 21 C 5.580305 4.613976 2.510586 1.468524 2.417333 22 C 6.775532 5.533683 3.598684 2.560042 3.594718 23 C 8.821790 7.250450 5.670170 4.725814 5.816283 24 C 8.984308 7.651593 5.716978 4.780739 5.730663 25 C 10.335761 9.075546 7.033605 6.144003 6.998174 26 C 11.465524 10.062613 8.149824 7.277711 8.207145 27 C 12.719180 11.380234 9.382353 8.532077 9.396705 28 C 12.955132 11.800454 9.640576 8.811602 9.543920 29 C 11.972255 10.977197 8.722385 7.906699 8.531827 30 C 10.635146 9.606950 7.384521 6.537285 7.205950 31 C 14.322459 13.207098 11.011211 10.203709 10.894790 32 H 1.077018 3.123504 4.436190 5.183914 4.688830 33 H 3.141129 1.076057 2.845640 3.322474 4.000132 34 H 4.243374 3.474789 3.778441 2.786214 2.171969 35 H 5.570904 6.356618 6.137605 5.433727 3.870479 36 H 5.826135 5.203383 2.912030 2.183832 2.662874 37 H 9.667260 7.985403 6.581302 5.669854 6.774182 38 H 11.459794 9.910505 8.188069 7.323574 8.346718 39 H 13.599629 12.175470 10.260505 9.418780 10.327980 40 H 12.341198 11.502241 9.172465 8.397348 8.899924 41 H 9.906440 9.041954 6.746743 5.922042 6.466743 42 H 3.735410 3.332568 1.083584 2.172291 2.846590 43 H 4.123334 2.791412 1.088527 2.146697 3.470712 16 17 18 19 20 16 C 0.000000 17 C 1.383217 0.000000 18 C 2.426819 1.395005 0.000000 19 C 2.766458 2.370251 1.372861 0.000000 20 C 2.396520 2.732306 2.382478 1.360228 0.000000 21 C 3.540175 4.676339 4.974465 4.246738 2.979642 22 C 4.472482 5.646715 6.064587 5.451382 4.267679 23 C 6.403283 7.595962 8.191584 7.743789 6.631638 24 C 6.511704 7.599852 7.964664 7.351895 6.274556 25 C 7.810356 8.809215 9.052503 8.381432 7.380342 26 C 8.930982 9.965742 10.301860 9.698628 8.690053 27 C 10.150486 11.122292 11.366738 10.721600 9.768463 28 C 10.383726 11.254341 11.328009 10.592791 9.719231 29 C 9.443209 10.249895 10.209465 9.405236 8.572136 30 C 8.122272 8.986611 9.015264 8.227532 7.326578 31 C 11.740568 12.562998 12.574748 11.821488 10.999747 32 H 4.681334 4.777195 4.971351 4.923627 4.757697 33 H 4.033242 5.127073 6.056973 5.986680 5.063039 34 H 1.079101 2.123215 3.389754 3.843801 3.391025 35 H 3.388375 2.139210 1.084526 2.167361 3.379733 36 H 3.944283 4.863321 4.851977 3.891946 2.678764 37 H 7.254619 8.451216 9.125319 8.749273 7.655090 38 H 8.975664 10.078622 10.552821 10.035155 8.985254 39 H 11.031261 12.026964 12.331295 11.727433 10.763825 40 H 9.856144 10.565043 10.384205 9.518845 8.775199 41 H 7.454323 8.250895 8.166830 7.307637 6.443744 42 H 4.061336 5.011804 5.103530 4.177753 2.932275 43 H 4.392452 5.618053 6.104441 5.448474 4.159938 21 22 23 24 25 21 C 0.000000 22 C 1.382826 0.000000 23 C 3.793035 2.425034 0.000000 24 C 3.527406 2.222022 1.393115 0.000000 25 C 4.798575 3.597958 2.544308 1.468283 0.000000 26 C 6.015043 4.722031 3.012384 2.501616 1.397126 27 C 7.207962 5.974591 4.393093 3.767489 2.414540 28 C 7.398565 6.315926 5.202679 4.255386 2.787317 29 C 6.453387 5.531617 4.953050 3.747518 2.414461 30 C 5.091457 4.150597 3.779917 2.472142 1.397675 31 C 8.775956 7.728012 6.605693 5.683514 4.215462 32 H 6.484191 7.728417 9.833361 9.944573 11.271559 33 H 4.653199 5.332320 6.744770 7.321319 8.770743 34 H 3.867007 4.577250 6.213298 6.551023 7.915359 35 H 5.998910 7.045084 9.116412 8.856008 9.880028 36 H 1.080505 2.085884 4.455175 3.865677 4.915635 37 H 4.835816 3.483720 1.076972 2.223989 2.929048 38 H 6.196763 4.835501 2.706501 2.735155 2.157721 39 H 8.141763 6.862365 5.047390 4.641311 3.394985 40 H 6.931031 6.170198 5.894854 4.613006 3.395210 41 H 4.456864 3.756221 4.048090 2.657633 2.139977 42 H 2.695353 3.896861 6.108445 5.917587 7.108335 43 H 2.832606 3.576379 5.317496 5.502845 6.823002 26 27 28 29 30 26 C 0.000000 27 C 1.382035 0.000000 28 C 2.404001 1.397495 0.000000 29 C 2.783004 2.421319 1.397700 0.000000 30 C 2.410499 2.783389 2.404165 1.381727 0.000000 31 C 3.708796 2.445702 1.428146 2.448107 3.710288 32 H 12.435383 13.669022 13.850524 12.821034 11.501502 33 H 9.645806 10.994510 11.532416 10.818024 9.445473 34 H 8.921879 10.197375 10.571084 9.743370 8.401934 35 H 11.125228 12.142542 12.049066 10.913960 9.776237 36 H 6.239672 7.306166 7.292231 6.200656 4.906399 37 H 2.878592 4.208542 5.252180 5.286938 4.299238 38 H 1.080668 2.125146 3.377189 3.863581 3.396197 39 H 2.141969 1.080049 2.149792 3.398608 3.863415 40 H 3.863159 3.398522 2.149807 1.080178 2.141855 41 H 3.384334 3.863093 3.387746 2.141899 1.079801 42 H 8.305819 9.452750 9.564157 8.548779 7.265887 43 H 7.825867 9.078110 9.441939 8.634225 7.309174 31 32 33 34 35 31 C 0.000000 32 H 15.201165 0.000000 33 H 12.951883 4.152184 0.000000 34 H 11.955248 4.964255 3.560727 0.000000 35 H 13.251094 5.579643 7.024144 4.254083 0.000000 36 H 8.606782 6.629522 5.416629 4.505782 5.822569 37 H 6.582871 10.696237 7.375469 6.956321 10.033570 38 H 4.568866 12.464629 9.388444 8.837360 11.406356 39 H 2.663615 14.570585 11.724463 11.010625 13.108381 40 H 2.667043 13.135315 11.430805 10.256638 11.029513 41 H 4.586999 10.725040 8.990051 7.847401 8.914872 42 H 10.885325 4.574227 3.829846 4.517607 6.137535 43 H 10.816963 5.148439 2.784122 4.424754 7.181986 36 37 38 39 40 36 H 0.000000 37 H 5.529373 0.000000 38 H 6.592587 2.209890 0.000000 39 H 8.304801 4.652898 2.449317 0.000000 40 H 6.521684 6.307825 4.943704 4.288407 0.000000 41 H 4.095529 4.776707 4.284276 4.943136 2.476075 42 H 2.678932 7.081437 8.471528 10.381587 8.886874 43 H 3.385866 6.143139 7.773464 9.895079 9.165678 41 42 43 41 H 0.000000 42 H 6.528426 0.000000 43 H 6.793422 1.780319 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3366377 0.0584630 0.0557307 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.4822684192 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.4470224396 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-47478.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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1103. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 1217 919. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 2282. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 3043 2899. Error on total polarization charges = 0.00602 SCF Done: E(RPW6B95D3) = -1756.79213802 A.U. after 5 cycles NFock= 5 Conv=0.32D-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 -0.000000568 -0.000000079 -0.000000159 2 9 -0.000000988 0.000001126 0.000000391 3 9 0.000000424 -0.000000136 0.000000006 4 8 -0.000000827 -0.000000069 -0.000000250 5 1 -0.000000909 0.000000232 -0.000000090 6 7 -0.000001296 -0.000000474 -0.000000523 7 7 -0.000000517 -0.000000532 -0.000000398 8 7 -0.000000677 -0.000000575 -0.000000440 9 7 0.000000345 -0.000000057 0.000000049 10 7 0.000002026 0.000000126 0.000000496 11 6 -0.000000960 -0.000000487 -0.000000464 12 6 -0.000001221 -0.000000537 -0.000000539 13 6 -0.000000358 -0.000000594 -0.000000400 14 6 -0.000000386 -0.000000176 -0.000000141 15 6 -0.000000331 0.000000234 0.000000014 16 6 -0.000000710 0.000000516 0.000000123 17 6 -0.000000615 0.000000818 0.000000305 18 6 -0.000000179 0.000000825 0.000000396 19 6 0.000000176 0.000000488 0.000000318 20 6 0.000000122 0.000000229 0.000000137 21 6 0.000000006 -0.000000108 -0.000000040 22 6 -0.000000023 -0.000000073 -0.000000080 23 6 -0.000000264 -0.000000047 -0.000000050 24 6 0.000000239 -0.000000027 0.000000029 25 6 0.000000620 0.000000002 0.000000134 26 6 0.000000514 -0.000000008 0.000000128 27 6 0.000000893 0.000000005 0.000000193 28 6 0.000001350 0.000000066 0.000000317 29 6 0.000001445 0.000000078 0.000000328 30 6 0.000001076 0.000000059 0.000000261 31 6 0.000001711 0.000000114 0.000000447 32 1 -0.000000911 -0.000000447 -0.000000430 33 1 -0.000001397 -0.000000545 -0.000000586 34 1 -0.000001034 0.000000530 0.000000057 35 1 -0.000000133 0.000001104 0.000000556 36 1 0.000000369 -0.000000148 0.000000002 37 1 -0.000000430 -0.000000031 -0.000000096 38 1 0.000000165 -0.000000047 0.000000010 39 1 0.000000806 0.000000016 0.000000183 40 1 0.000001805 0.000000113 0.000000446 41 1 0.000001151 0.000000049 0.000000276 42 1 -0.000000019 -0.000000709 -0.000000372 43 1 -0.000000494 -0.000000825 -0.000000545 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002026 RMS 0.000000593 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 0.000000014 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= 3.77D-11 DEPred=-1.70D-12 R=-2.22D+01 Trust test=-2.22D+01 RLast= 4.83D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 0 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 0 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00118 0.00374 0.00562 0.00670 0.01092 Eigenvalues --- 0.01192 0.01448 0.01524 0.01620 0.01842 Eigenvalues --- 0.01854 0.01887 0.01987 0.02093 0.02122 Eigenvalues --- 0.02124 0.02156 0.02182 0.02189 0.02216 Eigenvalues --- 0.02229 0.02235 0.02254 0.02260 0.02309 Eigenvalues --- 0.02316 0.02379 0.02430 0.02508 0.02523 Eigenvalues --- 0.02589 0.03442 0.04340 0.05220 0.05444 Eigenvalues --- 0.05612 0.06220 0.06337 0.07063 0.07480 Eigenvalues --- 0.08066 0.08121 0.09301 0.12795 0.13340 Eigenvalues --- 0.15384 0.15740 0.15838 0.15917 0.15987 Eigenvalues --- 0.16002 0.16007 0.16011 0.16043 0.16127 Eigenvalues --- 0.16250 0.16658 0.19948 0.21680 0.22053 Eigenvalues --- 0.22840 0.23067 0.23343 0.23425 0.23656 Eigenvalues --- 0.23944 0.24360 0.24790 0.24909 0.24939 Eigenvalues --- 0.25208 0.25849 0.25875 0.26305 0.26692 Eigenvalues --- 0.27597 0.31336 0.33003 0.34352 0.34673 Eigenvalues --- 0.34937 0.35396 0.35500 0.35800 0.35862 Eigenvalues --- 0.35884 0.35951 0.35999 0.36098 0.36286 Eigenvalues --- 0.36454 0.36566 0.37041 0.38380 0.39857 Eigenvalues --- 0.40607 0.41202 0.41747 0.42306 0.43012 Eigenvalues --- 0.43751 0.44637 0.45067 0.46122 0.46270 Eigenvalues --- 0.46810 0.47257 0.47452 0.47828 0.49460 Eigenvalues --- 0.49959 0.51695 0.52344 0.52817 0.53536 Eigenvalues --- 0.53623 0.54434 0.54755 0.56347 0.57064 Eigenvalues --- 0.60987 0.67491 1.28703 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 186 185 184 183 182 181 180 179 178 177 RFO step: Lambda=-2.82390187D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.17850229D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001541 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34424 0.00000 0.00000 0.00000 0.00000 3.34424 R2 3.19374 0.00000 0.00000 0.00000 0.00000 3.19374 R3 2.53761 -0.00000 0.00000 -0.00000 -0.00000 2.53761 R4 2.57882 -0.00000 0.00000 -0.00000 -0.00000 2.57882 R5 1.82276 0.00000 0.00000 0.00000 0.00000 1.82276 R6 2.66387 -0.00000 0.00000 -0.00000 -0.00000 2.66387 R7 2.56532 -0.00000 0.00000 -0.00000 -0.00000 2.56532 R8 2.48643 -0.00000 0.00000 -0.00000 -0.00000 2.48643 R9 2.55376 0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48837 0.00000 0.00000 0.00000 0.00000 2.48837 R11 2.54294 0.00000 0.00000 0.00000 0.00000 2.54294 R12 2.71707 -0.00000 0.00000 -0.00000 -0.00000 2.71707 R13 2.52435 0.00000 0.00000 0.00000 0.00000 2.52435 R14 2.53347 0.00000 0.00000 -0.00000 -0.00000 2.53347 R15 2.18966 -0.00000 0.00000 -0.00000 -0.00000 2.18966 R16 2.03527 -0.00000 0.00000 -0.00000 -0.00000 2.03527 R17 2.03345 0.00000 0.00000 -0.00000 -0.00000 2.03345 R18 2.91675 0.00000 0.00000 0.00000 0.00000 2.91675 R19 2.04768 -0.00000 0.00000 -0.00000 -0.00000 2.04768 R20 2.05702 -0.00000 0.00000 -0.00000 -0.00000 2.05702 R21 2.95420 0.00000 0.00000 0.00000 0.00000 2.95420 R22 2.77511 0.00000 0.00000 0.00000 0.00000 2.77511 R23 2.63483 0.00000 0.00000 -0.00000 -0.00000 2.63483 R24 2.62753 0.00000 0.00000 -0.00000 -0.00000 2.62753 R25 2.61390 -0.00000 0.00000 -0.00000 -0.00000 2.61390 R26 2.03921 -0.00000 0.00000 -0.00000 -0.00000 2.03921 R27 2.63618 -0.00000 0.00000 -0.00000 -0.00000 2.63618 R28 2.59433 -0.00000 0.00000 -0.00000 -0.00000 2.59433 R29 2.04946 -0.00000 0.00000 -0.00000 -0.00000 2.04946 R30 2.57046 -0.00000 0.00000 -0.00000 -0.00000 2.57046 R31 2.61316 0.00000 0.00000 -0.00000 -0.00000 2.61316 R32 2.04186 -0.00000 0.00000 -0.00000 -0.00000 2.04186 R33 2.63261 -0.00000 0.00000 -0.00000 -0.00000 2.63261 R34 2.03518 0.00000 0.00000 0.00000 0.00000 2.03518 R35 2.77465 0.00000 0.00000 -0.00000 -0.00000 2.77465 R36 2.64018 0.00000 0.00000 0.00000 0.00000 2.64018 R37 2.64122 0.00000 0.00000 -0.00000 -0.00000 2.64122 R38 2.61167 -0.00000 0.00000 -0.00000 -0.00000 2.61167 R39 2.04217 0.00000 0.00000 0.00000 0.00000 2.04217 R40 2.64088 0.00000 0.00000 0.00000 0.00000 2.64088 R41 2.04100 0.00000 0.00000 0.00000 0.00000 2.04100 R42 2.64127 0.00000 0.00000 0.00000 0.00000 2.64127 R43 2.69881 0.00000 0.00000 0.00000 0.00000 2.69881 R44 2.61109 -0.00000 0.00000 -0.00000 -0.00000 2.61109 R45 2.04124 0.00000 0.00000 0.00000 0.00000 2.04124 R46 2.04053 -0.00000 0.00000 0.00000 0.00000 2.04053 A1 1.55286 0.00000 0.00000 0.00000 0.00000 1.55286 A2 1.89948 -0.00000 0.00000 -0.00000 -0.00000 1.89948 A3 1.78828 0.00000 0.00000 0.00000 0.00000 1.78828 A4 1.78391 -0.00000 0.00000 -0.00000 -0.00000 1.78391 A5 1.91521 0.00000 0.00000 -0.00000 -0.00000 1.91521 A6 2.10281 0.00000 0.00000 0.00000 0.00000 2.10281 A7 2.25650 -0.00000 0.00000 -0.00000 -0.00000 2.25650 A8 1.95894 0.00000 0.00000 -0.00000 -0.00000 1.95894 A9 2.01197 -0.00000 0.00000 -0.00000 -0.00000 2.01197 A10 2.15007 0.00000 0.00000 0.00000 0.00000 2.15007 A11 2.12112 -0.00000 0.00000 -0.00000 -0.00000 2.12112 A12 1.92524 -0.00000 0.00000 -0.00000 -0.00000 1.92524 A13 2.21875 0.00000 0.00000 -0.00000 -0.00000 2.21875 A14 2.13919 0.00000 0.00000 0.00000 0.00000 2.13919 A15 1.93450 -0.00000 0.00000 -0.00000 -0.00000 1.93450 A16 1.87756 0.00000 0.00000 0.00000 0.00000 1.87756 A17 1.91910 0.00000 0.00000 -0.00000 -0.00000 1.91910 A18 1.92570 0.00000 0.00000 0.00000 0.00000 1.92570 A19 1.88581 0.00000 0.00000 -0.00000 -0.00000 1.88581 A20 1.92151 -0.00000 0.00000 0.00000 0.00000 1.92151 A21 1.83263 -0.00000 0.00000 -0.00000 -0.00000 1.83263 A22 1.94308 -0.00000 0.00000 -0.00000 -0.00000 1.94308 A23 1.95931 0.00000 0.00000 0.00000 0.00000 1.95931 A24 1.91532 0.00000 0.00000 -0.00000 -0.00000 1.91532 A25 1.97051 -0.00000 0.00000 -0.00000 -0.00000 1.97051 A26 1.84494 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2.04357 A45 2.01020 -0.00000 0.00000 -0.00000 -0.00000 2.01020 A46 1.96628 -0.00000 0.00000 -0.00000 -0.00000 1.96628 A47 2.19193 0.00000 0.00000 0.00000 0.00000 2.19193 A48 2.12377 -0.00000 0.00000 -0.00000 -0.00000 2.12377 A49 1.94758 -0.00000 0.00000 -0.00000 -0.00000 1.94758 A50 2.10236 0.00000 0.00000 0.00000 0.00000 2.10236 A51 2.23321 0.00000 0.00000 -0.00000 -0.00000 2.23321 A52 1.99908 -0.00000 0.00000 0.00000 0.00000 1.99908 A53 2.09328 0.00000 0.00000 0.00000 0.00000 2.09328 A54 2.19076 -0.00000 0.00000 -0.00000 -0.00000 2.19076 A55 2.12246 0.00000 0.00000 -0.00000 -0.00000 2.12246 A56 2.08037 -0.00000 0.00000 0.00000 0.00000 2.08037 A57 2.08036 -0.00000 0.00000 0.00000 0.00000 2.08036 A58 2.10554 0.00000 0.00000 -0.00000 -0.00000 2.10554 A59 2.10442 -0.00000 0.00000 -0.00000 -0.00000 2.10442 A60 2.07321 -0.00000 0.00000 0.00000 0.00000 2.07321 A61 2.08986 -0.00000 0.00000 -0.00000 -0.00000 2.08986 A62 2.10170 0.00000 0.00000 0.00000 0.00000 2.10170 A63 2.09162 -0.00000 0.00000 -0.00000 -0.00000 2.09162 A64 2.09527 -0.00000 0.00000 0.00000 0.00000 2.09527 A65 2.09238 0.00000 0.00000 -0.00000 -0.00000 2.09238 A66 2.09554 0.00000 0.00000 -0.00000 -0.00000 2.09554 A67 2.09022 0.00000 0.00000 -0.00000 -0.00000 2.09022 A68 2.09117 -0.00000 0.00000 -0.00000 -0.00000 2.09117 A69 2.10179 0.00000 0.00000 0.00000 0.00000 2.10179 A70 2.10512 0.00000 0.00000 -0.00000 -0.00000 2.10512 A71 2.07568 -0.00000 0.00000 0.00000 0.00000 2.07568 A72 2.10239 0.00000 0.00000 0.00000 0.00000 2.10239 A73 3.14039 -0.00000 0.00000 -0.00000 -0.00000 3.14039 A74 3.14133 0.00000 0.00000 -0.00000 -0.00000 3.14133 D1 -0.00331 -0.00000 0.00000 -0.00000 -0.00000 -0.00331 D2 3.08612 -0.00000 0.00000 -0.00000 -0.00000 3.08612 D3 -0.00231 0.00000 0.00000 -0.00000 -0.00000 -0.00231 D4 3.13036 0.00000 0.00000 -0.00000 -0.00000 3.13036 D5 -2.86312 0.00000 0.00000 0.00000 0.00000 -2.86311 D6 -0.79163 0.00000 0.00000 0.00000 0.00000 -0.79163 D7 1.27285 0.00000 0.00000 0.00000 0.00000 1.27285 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0.00000 0.00000 0.00000 0.00822 D27 -3.08352 0.00000 0.00000 0.00000 0.00000 -3.08352 D28 -0.01022 -0.00000 0.00000 -0.00000 -0.00000 -0.01022 D29 -3.14069 -0.00000 0.00000 0.00000 0.00000 -3.14069 D30 1.21083 -0.00000 0.00000 -0.00000 -0.00000 1.21083 D31 -0.87924 -0.00000 0.00000 -0.00000 -0.00000 -0.87924 D32 -2.93236 0.00000 0.00000 -0.00000 -0.00000 -2.93236 D33 -2.99446 -0.00000 0.00000 -0.00000 -0.00000 -2.99446 D34 1.19865 0.00000 0.00000 -0.00000 -0.00000 1.19865 D35 -0.85447 0.00000 0.00000 -0.00000 -0.00000 -0.85447 D36 -0.89297 -0.00000 0.00000 -0.00000 -0.00000 -0.89297 D37 -2.98304 0.00000 0.00000 -0.00000 -0.00000 -2.98304 D38 1.24702 0.00000 0.00000 -0.00000 -0.00000 1.24702 D39 -0.07081 0.00000 0.00000 -0.00000 -0.00000 -0.07081 D40 -3.11477 0.00000 0.00000 -0.00000 -0.00000 -3.11477 D41 1.95042 -0.00000 0.00000 -0.00000 -0.00000 1.95042 D42 -1.09354 -0.00000 0.00000 -0.00000 -0.00000 -1.09354 D43 -2.20289 -0.00000 0.00000 -0.00000 -0.00000 -2.20289 D44 1.03634 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0.00000 -3.13603 D63 -3.10264 -0.00000 0.00000 -0.00000 -0.00000 -3.10264 D64 0.10828 -0.00000 0.00000 -0.00000 -0.00000 0.10828 D65 0.10687 -0.00000 0.00000 -0.00000 -0.00000 0.10687 D66 -2.96539 0.00000 0.00000 -0.00000 -0.00000 -2.96539 D67 -0.04617 0.00000 0.00000 0.00000 0.00000 -0.04617 D68 3.02264 0.00000 0.00000 0.00000 0.00000 3.02264 D69 3.03001 0.00000 0.00000 -0.00000 -0.00000 3.03001 D70 -0.05150 -0.00000 0.00000 -0.00000 -0.00000 -0.05150 D71 0.09394 0.00000 0.00000 0.00000 0.00000 0.09394 D72 -3.10423 0.00000 0.00000 -0.00000 -0.00000 -3.10423 D73 -3.07043 0.00000 0.00000 0.00000 0.00000 -3.07043 D74 0.01459 0.00000 0.00000 -0.00000 -0.00000 0.01459 D75 0.00762 -0.00000 0.00000 0.00000 0.00000 0.00762 D76 3.13738 -0.00000 0.00000 -0.00000 -0.00000 3.13737 D77 -3.12421 0.00000 0.00000 0.00000 0.00000 -3.12421 D78 0.00554 0.00000 0.00000 0.00000 0.00000 0.00554 D79 -3.06108 0.00000 0.00000 0.00002 0.00002 -3.06105 D80 0.08036 0.00000 0.00000 0.00002 0.00002 0.08039 D81 0.09295 0.00000 0.00000 0.00003 0.00003 0.09297 D82 -3.04880 0.00000 0.00000 0.00003 0.00003 -3.04877 D83 -3.13844 -0.00000 0.00000 0.00000 0.00000 -3.13844 D84 0.01037 0.00000 0.00000 0.00000 0.00000 0.01037 D85 0.00330 -0.00000 0.00000 0.00000 0.00000 0.00331 D86 -3.13107 0.00000 0.00000 0.00000 0.00000 -3.13107 D87 3.13867 -0.00000 0.00000 -0.00000 -0.00000 3.13867 D88 -0.00176 0.00000 0.00000 -0.00000 -0.00000 -0.00176 D89 -0.00307 -0.00000 0.00000 -0.00000 -0.00000 -0.00307 D90 3.13969 0.00000 0.00000 -0.00000 -0.00000 3.13969 D91 -0.00119 0.00000 0.00000 -0.00000 -0.00000 -0.00119 D92 -3.14033 0.00000 0.00000 0.00000 0.00000 -3.14033 D93 3.13331 0.00000 0.00000 -0.00000 -0.00000 3.13330 D94 -0.00583 -0.00000 0.00000 -0.00000 -0.00000 -0.00583 D95 -0.00119 -0.00000 0.00000 -0.00000 -0.00000 -0.00119 D96 3.14154 -0.00000 0.00000 -0.00000 -0.00000 3.14154 D97 3.13796 -0.00000 0.00000 -0.00000 -0.00000 3.13796 D98 -0.00250 -0.00000 0.00000 -0.00000 -0.00000 -0.00250 D99 0.00142 -0.00000 0.00000 0.00000 0.00000 0.00142 D100 -3.14100 -0.00000 0.00000 0.00000 0.00000 -3.14100 D101 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D102 -0.00054 -0.00000 0.00000 -0.00000 -0.00000 -0.00054 D103 0.00073 0.00000 0.00000 0.00000 0.00000 0.00073 D104 3.14114 -0.00000 0.00000 0.00000 0.00000 3.14114 D105 -3.14003 0.00000 0.00000 0.00000 0.00000 -3.14003 D106 0.00038 -0.00000 0.00000 0.00000 0.00000 0.00038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000094 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-1.860629D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230417 5.330083 7.763596 2 9 0 -0.203579 7.355440 1.467815 3 9 0 3.054939 10.102380 4.835542 4 8 0 2.795740 5.892481 5.092400 5 1 0 1.848579 5.713664 5.056487 6 7 0 4.825372 6.250007 1.486283 7 7 0 4.794781 8.246441 2.543003 8 7 0 4.713262 7.233237 3.433530 9 7 0 1.924307 7.702738 8.770838 10 7 0 -0.168175 9.200035 15.905342 11 6 0 4.864257 7.603934 1.395708 12 6 0 4.719666 6.055149 2.783237 13 6 0 4.478086 7.503264 4.826039 14 6 0 2.992692 7.285279 5.184377 15 6 0 2.086296 8.055942 4.170265 16 6 0 1.291248 7.347098 3.270549 17 6 0 0.557316 8.048040 2.330701 18 6 0 0.529606 9.442650 2.312421 19 6 0 1.357723 10.111260 3.179560 20 6 0 2.141005 9.441475 4.067298 21 6 0 2.641613 7.810410 6.510102 22 6 0 2.259316 7.094468 7.629692 23 6 0 1.765544 5.490817 9.380487 24 6 0 1.654979 6.829082 9.751420 25 6 0 1.266452 7.316553 11.080809 26 6 0 1.070478 6.442319 12.152848 27 6 0 0.701256 6.922707 13.394992 28 6 0 0.523252 8.296111 13.582259 29 6 0 0.719695 9.179045 12.516706 30 6 0 1.088489 8.688656 11.278691 31 6 0 0.141665 8.795877 14.864534 32 1 0 4.952242 8.129950 0.460009 33 1 0 4.647778 5.110990 3.294408 34 1 0 1.281009 6.268627 3.235135 35 1 0 -0.185314 9.941272 1.667082 36 1 0 2.660967 8.883476 6.635187 37 1 0 1.585620 4.618594 9.986064 38 1 0 1.211444 5.378269 12.027269 39 1 0 0.551840 6.243779 14.221574 40 1 0 0.581597 10.239929 12.665832 41 1 0 1.242819 9.360573 10.447619 42 1 0 4.763427 8.531815 5.012635 43 1 0 5.075298 6.832089 5.440655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.047217 0.000000 3 F 5.659342 5.431870 0.000000 4 O 2.787683 4.926842 4.225684 0.000000 5 H 2.760683 4.448073 4.556858 0.964561 0.000000 6 N 6.854540 5.149046 5.403031 4.153470 4.679244 7 N 6.506589 5.189751 3.424513 4.004586 4.627382 8 N 5.341909 5.296631 3.598284 2.868164 3.626224 9 N 2.595714 7.614634 4.745858 4.191340 4.214090 10 N 9.328333 14.554929 11.564738 11.689501 11.572369 11 C 7.256549 5.074437 4.620424 4.568737 5.105755 12 C 5.614808 5.259224 4.833565 3.010014 3.677964 13 C 4.289986 5.763463 2.963248 2.344325 3.189057 14 C 3.325090 4.902439 2.839298 1.409658 1.948159 15 C 4.512550 3.610743 2.359825 2.456462 2.515585 16 C 5.013767 2.341886 3.626484 2.774625 2.483606 17 C 6.301024 1.342844 4.090558 4.157397 3.813999 18 C 7.037136 2.367988 3.630247 5.046518 4.814035 19 C 6.680915 3.600317 2.371265 4.850251 4.806521 20 C 5.529390 4.075037 1.364651 3.751648 3.867891 21 C 2.809333 5.807475 2.868469 2.389997 2.671749 22 C 1.769695 6.640985 4.181845 2.858387 2.949018 23 C 1.690052 8.364487 6.601937 4.428355 4.330534 24 C 2.555302 8.505845 6.069615 4.887231 4.829496 25 C 3.984870 9.724821 7.068442 6.342535 6.261036 26 C 4.674190 10.799395 8.418854 7.288949 7.175982 27 C 6.048752 11.969274 9.429439 8.624457 8.503458 28 C 6.750450 12.172629 9.283163 9.111496 9.006349 29 C 6.299908 11.236368 8.081225 8.380441 8.302898 30 C 4.993987 9.984999 6.883292 7.000251 6.938598 31 C 8.173000 13.478357 10.524960 10.534155 10.421678 32 H 8.281907 5.310182 5.160962 5.578155 6.049692 33 H 5.085793 5.648864 5.461337 2.696952 3.362091 34 H 4.721144 2.551192 4.517277 2.425970 1.986818 35 H 8.016627 2.593563 4.534792 6.083765 5.787700 36 H 3.753036 6.102643 2.208996 3.368145 3.633177 37 H 2.421021 9.124260 7.665421 5.199532 5.056585 38 H 4.384009 10.835754 8.799809 7.132098 7.007869 39 H 6.734830 12.824383 10.452363 9.407461 9.271535 40 H 7.131417 11.590183 8.212781 9.008862 8.943961 41 H 4.942082 9.313941 5.943859 6.566399 6.536910 42 H 4.922907 6.214560 2.327437 3.293059 4.054656 43 H 3.968050 6.627511 3.891377 2.490086 3.436593 6 7 8 9 10 6 N 0.000000 7 N 2.259058 0.000000 8 N 2.184281 1.351394 0.000000 9 N 7.974419 6.879038 6.040328 0.000000 10 N 15.541797 14.286090 13.536721 7.584295 0.000000 11 C 1.357510 1.316787 2.076760 7.940126 15.440284 12 C 1.315764 2.205701 1.345666 6.810283 14.351688 13 C 3.584025 2.421747 1.437812 4.703511 12.133331 14 C 4.255163 3.338894 2.455308 3.765424 11.340037 15 C 4.238832 3.165464 2.849662 4.616954 12.004317 16 C 4.108193 3.689564 3.427784 5.548010 12.853065 17 C 4.707682 4.247416 4.376302 6.592667 13.642738 18 C 5.415633 4.435742 4.862239 6.832543 13.612982 19 C 5.459034 3.961833 4.427996 6.114277 12.849288 20 C 4.904379 3.285439 3.448838 5.019308 12.063577 21 C 5.695825 4.534769 3.753685 2.374247 9.904368 22 C 6.711128 5.799140 4.863012 1.335828 8.877641 23 C 8.500434 7.970001 6.862315 2.299885 7.750568 24 C 8.871258 7.989276 7.030801 1.340654 6.842227 25 C 10.288749 9.284822 8.388582 2.432668 5.374177 26 C 11.309811 10.463002 9.482717 3.708864 4.818763 27 C 12.620547 11.673683 10.743525 4.846349 3.499141 28 C 13.000286 11.836959 11.030983 5.046268 2.586864 29 C 12.128730 10.814381 10.111322 4.202630 3.503085 30 C 10.761161 9.499705 8.763776 2.821339 4.821474 31 C 14.401256 13.182317 12.410043 6.442507 1.158718 32 H 2.145581 2.092183 3.114969 8.855551 16.307117 33 H 2.144345 3.227579 2.127810 6.642721 14.104941 34 H 3.952384 4.091135 3.570742 5.754522 13.085390 35 H 6.226163 5.333014 5.869399 7.741117 14.257552 36 H 6.175032 4.658856 4.145577 2.549081 9.697424 37 H 9.241417 8.880267 7.717137 3.332180 7.687863 38 H 11.177334 10.536509 9.463402 4.063948 5.616822 39 H 13.433196 12.585794 11.605100 5.807129 3.477492 40 H 12.606007 11.144351 10.552073 4.838510 3.483958 41 H 10.139815 8.737315 8.109684 2.454473 5.639452 42 H 4.200672 2.486263 2.045090 4.782474 11.975737 43 H 4.004790 3.236583 2.078591 4.666572 11.941978 11 12 13 14 15 11 C 0.000000 12 C 2.084437 0.000000 13 C 3.453467 2.515639 0.000000 14 C 4.237725 3.203301 1.543477 0.000000 15 C 3.952156 3.586315 2.540896 1.563297 0.000000 16 C 4.043190 3.696032 3.549630 2.561537 1.394291 17 C 4.429580 4.636978 4.679309 3.828358 2.392036 18 C 4.796920 5.408645 5.066556 4.355362 2.792459 19 C 4.665253 5.283159 4.387390 3.831263 2.395129 20 C 4.234389 4.445842 3.129584 2.573405 1.390431 21 C 5.580305 4.613976 2.510586 1.468524 2.417333 22 C 6.775532 5.533682 3.598684 2.560042 3.594719 23 C 8.821790 7.250449 5.670169 4.725814 5.816284 24 C 8.984307 7.651592 5.716977 4.780739 5.730664 25 C 10.335761 9.075546 7.033605 6.144004 6.998175 26 C 11.465520 10.062608 8.149817 7.277710 8.207149 27 C 12.719176 11.380229 9.382347 8.532076 9.396709 28 C 12.955132 11.800453 9.640576 8.811602 9.543921 29 C 11.972258 10.977200 8.722391 7.906700 8.531825 30 C 10.635149 9.606954 7.384527 6.537287 7.205947 31 C 14.322460 13.207097 11.011211 10.203709 10.894791 32 H 1.077018 3.123504 4.436190 5.183914 4.688829 33 H 3.141129 1.076057 2.845640 3.322474 4.000132 34 H 4.243371 3.474787 3.778440 2.786214 2.171969 35 H 5.570903 6.356618 6.137605 5.433727 3.870479 36 H 5.826135 5.203383 2.912030 2.183831 2.662874 37 H 9.667261 7.985403 6.581302 5.669855 6.774183 38 H 11.459787 9.910496 8.188056 7.323571 8.346725 39 H 13.599624 12.175463 10.260496 9.418779 10.327986 40 H 12.341204 11.502247 9.172475 8.397350 8.899920 41 H 9.906446 9.041960 6.746755 5.922044 6.466737 42 H 3.735411 3.332568 1.083584 2.172291 2.846590 43 H 4.123334 2.791412 1.088527 2.146697 3.470712 16 17 18 19 20 16 C 0.000000 17 C 1.383217 0.000000 18 C 2.426819 1.395005 0.000000 19 C 2.766457 2.370251 1.372861 0.000000 20 C 2.396520 2.732306 2.382478 1.360228 0.000000 21 C 3.540176 4.676339 4.974466 4.246738 2.979643 22 C 4.472483 5.646717 6.064589 5.451383 4.267680 23 C 6.403286 7.595965 8.191587 7.743791 6.631640 24 C 6.511707 7.599854 7.964666 7.351897 6.274556 25 C 7.810358 8.809218 9.052506 8.381434 7.380343 26 C 8.930991 9.965753 10.301871 9.698635 8.690056 27 C 10.150494 11.122303 11.366748 10.721607 9.768466 28 C 10.383728 11.254344 11.328012 10.592792 9.719232 29 C 9.443205 10.249890 10.209460 9.405232 8.572134 30 C 8.122268 8.986605 9.015257 8.227527 7.326576 31 C 11.740570 12.563001 12.574751 11.821490 10.999748 32 H 4.681332 4.777193 4.971350 4.923628 4.757698 33 H 4.033242 5.127073 6.056973 5.986680 5.063040 34 H 1.079101 2.123215 3.389754 3.843800 3.391025 35 H 3.388375 2.139210 1.084526 2.167361 3.379733 36 H 3.944283 4.863322 4.851977 3.891947 2.678764 37 H 7.254621 8.451219 9.125321 8.749275 7.655091 38 H 8.975678 10.078640 10.552838 10.035165 8.985258 39 H 11.031272 12.026979 12.331310 11.727443 10.763829 40 H 9.856135 10.565031 10.384193 9.518837 8.775196 41 H 7.454311 8.250880 8.166815 7.307627 6.443739 42 H 4.061335 5.011804 5.103530 4.177753 2.932276 43 H 4.392451 5.618053 6.104441 5.448474 4.159938 21 22 23 24 25 21 C 0.000000 22 C 1.382826 0.000000 23 C 3.793036 2.425034 0.000000 24 C 3.527406 2.222022 1.393115 0.000000 25 C 4.798575 3.597958 2.544307 1.468283 0.000000 26 C 6.015041 4.722030 3.012384 2.501616 1.397126 27 C 7.207962 5.974590 4.393093 3.767488 2.414540 28 C 7.398565 6.315926 5.202678 4.255386 2.787317 29 C 6.453389 5.531618 4.953049 3.747518 2.414461 30 C 5.091459 4.150598 3.779916 2.472142 1.397675 31 C 8.775957 7.728012 6.605693 5.683514 4.215462 32 H 6.484191 7.728417 9.833361 9.944572 11.271559 33 H 4.653199 5.332319 6.744769 7.321318 8.770742 34 H 3.867008 4.577252 6.213302 6.551025 7.915362 35 H 5.998911 7.045086 9.116415 8.856011 9.880032 36 H 1.080505 2.085884 4.455175 3.865676 4.915635 37 H 4.835817 3.483720 1.076972 2.223988 2.929047 38 H 6.196759 4.835500 2.706501 2.735155 2.157721 39 H 8.141761 6.862364 5.047390 4.641311 3.394984 40 H 6.931034 6.170200 5.894852 4.613006 3.395210 41 H 4.456868 3.756223 4.048089 2.657633 2.139977 42 H 2.695353 3.896861 6.108445 5.917586 7.108335 43 H 2.832605 3.576378 5.317495 5.502843 6.823001 26 27 28 29 30 26 C 0.000000 27 C 1.382035 0.000000 28 C 2.404001 1.397495 0.000000 29 C 2.783004 2.421319 1.397700 0.000000 30 C 2.410499 2.783389 2.404165 1.381727 0.000000 31 C 3.708796 2.445702 1.428146 2.448107 3.710288 32 H 12.435380 13.669020 13.850524 12.821038 11.501506 33 H 9.645801 10.994506 11.532415 10.818027 9.445476 34 H 8.921889 10.197383 10.571087 9.743366 8.401929 35 H 11.125241 12.142554 12.049070 10.913954 9.776230 36 H 6.239670 7.306165 7.292231 6.200659 4.906402 37 H 2.878592 4.208541 5.252178 5.286935 4.299236 38 H 1.080668 2.125146 3.377189 3.863582 3.396197 39 H 2.141969 1.080049 2.149792 3.398608 3.863415 40 H 3.863159 3.398522 2.149807 1.080178 2.141855 41 H 3.384334 3.863093 3.387746 2.141900 1.079801 42 H 8.305811 9.452744 9.564157 8.548787 7.265895 43 H 7.825856 9.078101 9.441938 8.634233 7.309183 31 32 33 34 35 31 C 0.000000 32 H 15.201166 0.000000 33 H 12.951883 4.152184 0.000000 34 H 11.955251 4.964252 3.560726 0.000000 35 H 13.251098 5.579641 7.024144 4.254083 0.000000 36 H 8.606783 6.629522 5.416629 4.505782 5.822570 37 H 6.582869 10.696237 7.375469 6.956324 10.033573 38 H 4.568866 12.464623 9.388435 8.837375 11.406376 39 H 2.663615 14.570581 11.724456 11.010638 13.108399 40 H 2.667043 13.135321 11.430811 10.256630 11.029499 41 H 4.586999 10.725046 8.990057 7.847389 8.914854 42 H 10.885325 4.574227 3.829846 4.517606 6.137535 43 H 10.816962 5.148439 2.784121 4.424753 7.181986 36 37 38 39 40 36 H 0.000000 37 H 5.529373 0.000000 38 H 6.592582 2.209894 0.000000 39 H 8.304799 4.652898 2.449318 0.000000 40 H 6.521689 6.307822 4.943704 4.288407 0.000000 41 H 4.095535 4.776705 4.284276 4.943136 2.476075 42 H 2.678932 7.081437 8.471512 10.381576 8.886887 43 H 3.385866 6.143138 7.773444 9.895065 9.165691 41 42 43 41 H 0.000000 42 H 6.528443 0.000000 43 H 6.793439 1.780319 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3366378 0.0584630 0.0557306 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.4821885511 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.4469425716 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-47478.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= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2162. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2673 235. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2162. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 3045 2901. Error on total polarization charges = 0.00602 SCF Done: E(RPW6B95D3) = -1756.79213802 A.U. after 5 cycles NFock= 5 Conv=0.46D-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 -0.000000580 -0.000000078 -0.000000170 2 9 -0.000000988 0.000001117 0.000000376 3 9 0.000000475 -0.000000146 0.000000036 4 8 -0.000000862 -0.000000086 -0.000000192 5 1 -0.000000905 0.000000219 -0.000000058 6 7 -0.000001383 -0.000000476 -0.000000553 7 7 -0.000000534 -0.000000541 -0.000000403 8 7 -0.000000716 -0.000000571 -0.000000463 9 7 0.000000357 -0.000000046 0.000000034 10 7 0.000002024 0.000000131 0.000000501 11 6 -0.000000883 -0.000000481 -0.000000444 12 6 -0.000001138 -0.000000531 -0.000000531 13 6 -0.000000400 -0.000000595 -0.000000388 14 6 -0.000000388 -0.000000111 -0.000000174 15 6 -0.000000292 0.000000172 0.000000082 16 6 -0.000000671 0.000000534 0.000000131 17 6 -0.000000635 0.000000826 0.000000297 18 6 -0.000000191 0.000000822 0.000000404 19 6 0.000000162 0.000000549 0.000000287 20 6 0.000000100 0.000000168 0.000000127 21 6 -0.000000003 -0.000000142 -0.000000088 22 6 -0.000000046 -0.000000080 -0.000000018 23 6 -0.000000235 -0.000000039 -0.000000105 24 6 0.000000234 -0.000000032 0.000000043 25 6 0.000000610 0.000000002 0.000000132 26 6 0.000000523 -0.000000011 0.000000086 27 6 0.000000867 0.000000042 0.000000208 28 6 0.000001345 0.000000067 0.000000326 29 6 0.000001449 0.000000079 0.000000372 30 6 0.000001090 0.000000033 0.000000249 31 6 0.000001728 0.000000094 0.000000409 32 1 -0.000000916 -0.000000448 -0.000000434 33 1 -0.000001391 -0.000000541 -0.000000586 34 1 -0.000001040 0.000000529 0.000000062 35 1 -0.000000137 0.000001099 0.000000555 36 1 0.000000359 -0.000000133 0.000000006 37 1 -0.000000421 -0.000000022 -0.000000111 38 1 0.000000154 -0.000000045 0.000000010 39 1 0.000000801 0.000000014 0.000000178 40 1 0.000001813 0.000000111 0.000000445 41 1 0.000001162 0.000000055 0.000000274 42 1 -0.000000019 -0.000000683 -0.000000375 43 1 -0.000000481 -0.000000823 -0.000000538 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002024 RMS 0.000000593 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 0.000000014 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= -4.09D-11 DEPred=-1.86D-12 R= 2.20D+01 Trust test= 2.20D+01 RLast= 5.15D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 0 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00118 0.00374 0.00562 0.00670 0.01092 Eigenvalues --- 0.01192 0.01448 0.01524 0.01620 0.01842 Eigenvalues --- 0.01854 0.01887 0.01987 0.02093 0.02122 Eigenvalues --- 0.02124 0.02156 0.02182 0.02189 0.02216 Eigenvalues --- 0.02229 0.02235 0.02254 0.02260 0.02309 Eigenvalues --- 0.02316 0.02379 0.02430 0.02508 0.02523 Eigenvalues --- 0.02589 0.03442 0.04340 0.05220 0.05444 Eigenvalues --- 0.05612 0.06220 0.06337 0.07063 0.07480 Eigenvalues --- 0.08066 0.08121 0.09301 0.12795 0.13340 Eigenvalues --- 0.15384 0.15740 0.15838 0.15917 0.15987 Eigenvalues --- 0.16002 0.16007 0.16011 0.16043 0.16127 Eigenvalues --- 0.16250 0.16658 0.19948 0.21680 0.22053 Eigenvalues --- 0.22840 0.23067 0.23343 0.23425 0.23656 Eigenvalues --- 0.23944 0.24360 0.24790 0.24909 0.24939 Eigenvalues --- 0.25208 0.25849 0.25875 0.26305 0.26692 Eigenvalues --- 0.27597 0.31336 0.33003 0.34352 0.34673 Eigenvalues --- 0.34937 0.35396 0.35500 0.35800 0.35862 Eigenvalues --- 0.35884 0.35951 0.35999 0.36098 0.36286 Eigenvalues --- 0.36454 0.36566 0.37041 0.38380 0.39857 Eigenvalues --- 0.40607 0.41202 0.41747 0.42306 0.43012 Eigenvalues --- 0.43751 0.44637 0.45067 0.46122 0.46270 Eigenvalues --- 0.46810 0.47257 0.47452 0.47828 0.49460 Eigenvalues --- 0.49959 0.51695 0.52344 0.52817 0.53536 Eigenvalues --- 0.53623 0.54434 0.54755 0.56347 0.57064 Eigenvalues --- 0.60987 0.67491 1.28703 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 187 186 185 184 183 182 181 180 179 178 RFO step: Lambda=-2.33854942D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.17850229D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001262 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34424 -0.00000 0.00000 -0.00000 -0.00000 3.34424 R2 3.19374 -0.00000 0.00000 -0.00000 -0.00000 3.19374 R3 2.53761 0.00000 0.00000 0.00000 0.00000 2.53761 R4 2.57882 0.00000 0.00000 0.00000 0.00000 2.57882 R5 1.82276 -0.00000 0.00000 -0.00000 -0.00000 1.82276 R6 2.66387 0.00000 0.00000 0.00000 0.00000 2.66387 R7 2.56532 -0.00000 0.00000 0.00000 0.00000 2.56532 R8 2.48643 0.00000 0.00000 0.00000 0.00000 2.48643 R9 2.55376 0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48837 -0.00000 0.00000 -0.00000 -0.00000 2.48837 R11 2.54294 0.00000 0.00000 -0.00000 -0.00000 2.54294 R12 2.71707 0.00000 0.00000 0.00000 0.00000 2.71707 R13 2.52435 -0.00000 0.00000 -0.00000 -0.00000 2.52435 R14 2.53347 -0.00000 0.00000 0.00000 0.00000 2.53347 R15 2.18966 0.00000 0.00000 0.00000 0.00000 2.18966 R16 2.03527 0.00000 0.00000 0.00000 0.00000 2.03527 R17 2.03345 -0.00000 0.00000 0.00000 0.00000 2.03345 R18 2.91675 0.00000 0.00000 -0.00000 -0.00000 2.91675 R19 2.04768 0.00000 0.00000 0.00000 0.00000 2.04768 R20 2.05702 0.00000 0.00000 0.00000 0.00000 2.05702 R21 2.95420 -0.00000 0.00000 -0.00000 -0.00000 2.95420 R22 2.77511 -0.00000 0.00000 -0.00000 -0.00000 2.77511 R23 2.63483 -0.00000 0.00000 0.00000 0.00000 2.63483 R24 2.62753 -0.00000 0.00000 0.00000 0.00000 2.62753 R25 2.61390 0.00000 0.00000 -0.00000 -0.00000 2.61390 R26 2.03921 0.00000 0.00000 0.00000 0.00000 2.03921 R27 2.63618 0.00000 0.00000 0.00000 0.00000 2.63618 R28 2.59433 0.00000 0.00000 0.00000 0.00000 2.59433 R29 2.04946 -0.00000 0.00000 0.00000 0.00000 2.04946 R30 2.57046 0.00000 0.00000 0.00000 0.00000 2.57046 R31 2.61316 -0.00000 0.00000 -0.00000 -0.00000 2.61316 R32 2.04186 0.00000 0.00000 0.00000 0.00000 2.04186 R33 2.63261 0.00000 0.00000 0.00000 0.00000 2.63261 R34 2.03518 -0.00000 0.00000 -0.00000 -0.00000 2.03518 R35 2.77465 -0.00000 0.00000 0.00000 0.00000 2.77465 R36 2.64018 -0.00000 0.00000 -0.00000 -0.00000 2.64018 R37 2.64122 -0.00000 0.00000 0.00000 0.00000 2.64122 R38 2.61167 0.00000 0.00000 0.00000 0.00000 2.61167 R39 2.04217 -0.00000 0.00000 -0.00000 -0.00000 2.04217 R40 2.64088 -0.00000 0.00000 -0.00000 -0.00000 2.64088 R41 2.04100 -0.00000 0.00000 0.00000 0.00000 2.04100 R42 2.64127 -0.00000 0.00000 -0.00000 -0.00000 2.64127 R43 2.69881 -0.00000 0.00000 -0.00000 -0.00000 2.69881 R44 2.61109 0.00000 0.00000 0.00000 0.00000 2.61109 R45 2.04124 -0.00000 0.00000 -0.00000 -0.00000 2.04124 R46 2.04053 0.00000 0.00000 -0.00000 -0.00000 2.04053 A1 1.55286 -0.00000 0.00000 -0.00000 -0.00000 1.55286 A2 1.89948 0.00000 0.00000 0.00000 0.00000 1.89948 A3 1.78828 -0.00000 0.00000 -0.00000 -0.00000 1.78828 A4 1.78391 0.00000 0.00000 -0.00000 -0.00000 1.78391 A5 1.91521 -0.00000 0.00000 0.00000 0.00000 1.91521 A6 2.10281 -0.00000 0.00000 -0.00000 -0.00000 2.10281 A7 2.25650 0.00000 0.00000 0.00000 0.00000 2.25650 A8 1.95894 -0.00000 0.00000 0.00000 0.00000 1.95894 A9 2.01197 0.00000 0.00000 0.00000 0.00000 2.01197 A10 2.15007 -0.00000 0.00000 -0.00000 -0.00000 2.15007 A11 2.12112 0.00000 0.00000 0.00000 0.00000 2.12112 A12 1.92524 0.00000 0.00000 0.00000 0.00000 1.92524 A13 2.21875 -0.00000 0.00000 0.00000 0.00000 2.21875 A14 2.13919 -0.00000 0.00000 -0.00000 -0.00000 2.13919 A15 1.93450 0.00000 0.00000 0.00000 0.00000 1.93450 A16 1.87756 -0.00000 0.00000 -0.00000 -0.00000 1.87756 A17 1.91910 -0.00000 0.00000 0.00000 0.00000 1.91910 A18 1.92570 -0.00000 0.00000 -0.00000 -0.00000 1.92570 A19 1.88581 -0.00000 0.00000 0.00000 0.00000 1.88581 A20 1.92151 0.00000 0.00000 -0.00000 -0.00000 1.92151 A21 1.83263 0.00000 0.00000 0.00000 0.00000 1.83263 A22 1.94308 0.00000 0.00000 0.00000 0.00000 1.94308 A23 1.95931 -0.00000 0.00000 -0.00000 -0.00000 1.95931 A24 1.91532 -0.00000 0.00000 0.00000 0.00000 1.91532 A25 1.97051 0.00000 0.00000 0.00000 0.00000 1.97051 A26 1.84494 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.01020 A46 1.96628 0.00000 0.00000 0.00000 0.00000 1.96628 A47 2.19193 -0.00000 0.00000 -0.00000 -0.00000 2.19193 A48 2.12377 0.00000 0.00000 0.00000 0.00000 2.12377 A49 1.94758 0.00000 0.00000 0.00000 0.00000 1.94758 A50 2.10236 -0.00000 0.00000 -0.00000 -0.00000 2.10236 A51 2.23321 -0.00000 0.00000 0.00000 0.00000 2.23321 A52 1.99908 -0.00000 0.00000 -0.00000 -0.00000 1.99908 A53 2.09328 -0.00000 0.00000 -0.00000 -0.00000 2.09328 A54 2.19076 0.00000 0.00000 0.00000 0.00000 2.19076 A55 2.12246 -0.00000 0.00000 0.00000 0.00000 2.12246 A56 2.08037 0.00000 0.00000 -0.00000 -0.00000 2.08037 A57 2.08036 0.00000 0.00000 -0.00000 -0.00000 2.08036 A58 2.10554 -0.00000 0.00000 0.00000 0.00000 2.10554 A59 2.10442 0.00000 0.00000 0.00000 0.00000 2.10442 A60 2.07321 0.00000 0.00000 -0.00000 -0.00000 2.07321 A61 2.08986 0.00000 0.00000 0.00000 0.00000 2.08986 A62 2.10170 -0.00000 0.00000 -0.00000 -0.00000 2.10170 A63 2.09162 0.00000 0.00000 0.00000 0.00000 2.09162 A64 2.09527 0.00000 0.00000 -0.00000 -0.00000 2.09527 A65 2.09238 -0.00000 0.00000 0.00000 0.00000 2.09238 A66 2.09554 -0.00000 0.00000 0.00000 0.00000 2.09554 A67 2.09022 -0.00000 0.00000 0.00000 0.00000 2.09022 A68 2.09117 0.00000 0.00000 0.00000 0.00000 2.09117 A69 2.10179 -0.00000 0.00000 -0.00000 -0.00000 2.10179 A70 2.10512 -0.00000 0.00000 0.00000 0.00000 2.10512 A71 2.07568 0.00000 0.00000 -0.00000 -0.00000 2.07568 A72 2.10239 -0.00000 0.00000 -0.00000 -0.00000 2.10239 A73 3.14039 0.00000 0.00000 0.00000 0.00000 3.14039 A74 3.14133 -0.00000 0.00000 0.00000 0.00000 3.14133 D1 -0.00331 0.00000 0.00000 0.00000 0.00000 -0.00331 D2 3.08612 0.00000 0.00000 0.00000 0.00000 3.08612 D3 -0.00231 -0.00000 0.00000 0.00000 0.00000 -0.00231 D4 3.13036 -0.00000 0.00000 0.00000 0.00000 3.13036 D5 -2.86311 -0.00000 0.00000 -0.00000 -0.00000 -2.86312 D6 -0.79163 -0.00000 0.00000 -0.00000 -0.00000 -0.79163 D7 1.27285 -0.00000 0.00000 -0.00000 -0.00000 1.27285 D8 0.00409 -0.00000 0.00000 -0.00000 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D27 -3.08352 -0.00000 0.00000 -0.00000 -0.00000 -3.08352 D28 -0.01022 0.00000 0.00000 0.00000 0.00000 -0.01022 D29 -3.14069 0.00000 0.00000 -0.00000 -0.00000 -3.14069 D30 1.21083 0.00000 0.00000 0.00000 0.00000 1.21083 D31 -0.87924 0.00000 0.00000 0.00000 0.00000 -0.87924 D32 -2.93236 -0.00000 0.00000 0.00000 0.00000 -2.93236 D33 -2.99446 0.00000 0.00000 0.00000 0.00000 -2.99446 D34 1.19865 -0.00000 0.00000 0.00000 0.00000 1.19865 D35 -0.85447 -0.00000 0.00000 0.00000 0.00000 -0.85447 D36 -0.89297 0.00000 0.00000 0.00000 0.00000 -0.89297 D37 -2.98304 -0.00000 0.00000 0.00000 0.00000 -2.98304 D38 1.24702 -0.00000 0.00000 0.00000 0.00000 1.24702 D39 -0.07081 -0.00000 0.00000 0.00000 0.00000 -0.07081 D40 -3.11477 -0.00000 0.00000 0.00000 0.00000 -3.11477 D41 1.95042 0.00000 0.00000 0.00000 0.00000 1.95042 D42 -1.09354 0.00000 0.00000 0.00000 0.00000 -1.09354 D43 -2.20289 0.00000 0.00000 0.00000 0.00000 -2.20289 D44 1.03634 0.00000 0.00000 0.00000 0.00000 1.03634 D45 0.08882 -0.00000 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0.00000 0.00000 -3.10264 D64 0.10828 0.00000 0.00000 0.00000 0.00000 0.10828 D65 0.10687 0.00000 0.00000 0.00000 0.00000 0.10687 D66 -2.96539 -0.00000 0.00000 0.00000 0.00000 -2.96539 D67 -0.04617 -0.00000 0.00000 -0.00000 -0.00000 -0.04617 D68 3.02264 -0.00000 0.00000 -0.00000 -0.00000 3.02264 D69 3.03001 -0.00000 0.00000 -0.00000 -0.00000 3.03001 D70 -0.05150 0.00000 0.00000 0.00000 0.00000 -0.05150 D71 0.09394 -0.00000 0.00000 -0.00000 -0.00000 0.09394 D72 -3.10423 -0.00000 0.00000 0.00000 0.00000 -3.10423 D73 -3.07043 -0.00000 0.00000 -0.00000 -0.00000 -3.07043 D74 0.01459 -0.00000 0.00000 0.00000 0.00000 0.01459 D75 0.00762 0.00000 0.00000 -0.00000 -0.00000 0.00762 D76 3.13737 0.00000 0.00000 0.00000 0.00000 3.13738 D77 -3.12421 -0.00000 0.00000 -0.00000 -0.00000 -3.12421 D78 0.00554 -0.00000 0.00000 -0.00000 -0.00000 0.00554 D79 -3.06105 -0.00000 0.00000 -0.00002 -0.00002 -3.06107 D80 0.08039 -0.00000 0.00000 -0.00002 -0.00002 0.08037 D81 0.09297 -0.00000 0.00000 -0.00002 -0.00002 0.09295 D82 -3.04877 -0.00000 0.00000 -0.00002 -0.00002 -3.04879 D83 -3.13844 0.00000 0.00000 -0.00000 -0.00000 -3.13844 D84 0.01037 -0.00000 0.00000 -0.00000 -0.00000 0.01037 D85 0.00331 0.00000 0.00000 -0.00000 -0.00000 0.00330 D86 -3.13107 -0.00000 0.00000 -0.00000 -0.00000 -3.13107 D87 3.13867 0.00000 0.00000 0.00000 0.00000 3.13867 D88 -0.00176 -0.00000 0.00000 0.00000 0.00000 -0.00176 D89 -0.00307 0.00000 0.00000 0.00000 0.00000 -0.00307 D90 3.13969 -0.00000 0.00000 0.00000 0.00000 3.13969 D91 -0.00119 -0.00000 0.00000 0.00000 0.00000 -0.00119 D92 -3.14033 -0.00000 0.00000 -0.00000 -0.00000 -3.14033 D93 3.13330 -0.00000 0.00000 0.00000 0.00000 3.13331 D94 -0.00583 0.00000 0.00000 0.00000 0.00000 -0.00583 D95 -0.00119 0.00000 0.00000 0.00000 0.00000 -0.00119 D96 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 D97 3.13796 0.00000 0.00000 0.00000 0.00000 3.13796 D98 -0.00250 0.00000 0.00000 0.00000 0.00000 -0.00250 D99 0.00142 0.00000 0.00000 -0.00000 -0.00000 0.00142 D100 -3.14100 0.00000 0.00000 -0.00000 -0.00000 -3.14100 D101 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D102 -0.00054 0.00000 0.00000 0.00000 0.00000 -0.00054 D103 0.00073 -0.00000 0.00000 -0.00000 -0.00000 0.00073 D104 3.14114 0.00000 0.00000 -0.00000 -0.00000 3.14114 D105 -3.14003 -0.00000 0.00000 -0.00000 -0.00000 -3.14003 D106 0.00038 0.00000 0.00000 -0.00000 -0.00000 0.00038 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=-1.283150D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230423 5.330084 7.763597 2 9 0 -0.203581 7.355429 1.467818 3 9 0 3.054934 10.102380 4.835540 4 8 0 2.795745 5.892482 5.092401 5 1 0 1.848585 5.713661 5.056491 6 7 0 4.825375 6.250012 1.486282 7 7 0 4.794779 8.246446 2.543002 8 7 0 4.713262 7.233242 3.433530 9 7 0 1.924307 7.702738 8.770838 10 7 0 -0.168176 9.200036 15.905341 11 6 0 4.864256 7.603939 1.395708 12 6 0 4.719670 6.055153 2.783237 13 6 0 4.478086 7.503269 4.826039 14 6 0 2.992693 7.285280 5.184378 15 6 0 2.086294 8.055939 4.170265 16 6 0 1.291248 7.347093 3.270551 17 6 0 0.557313 8.048032 2.330703 18 6 0 0.529599 9.442642 2.312421 19 6 0 1.357716 10.111255 3.179560 20 6 0 2.141000 9.441472 4.067297 21 6 0 2.641613 7.810411 6.510102 22 6 0 2.259318 7.094469 7.629693 23 6 0 1.765549 5.490817 9.380487 24 6 0 1.654980 6.829082 9.751420 25 6 0 1.266452 7.316553 11.080808 26 6 0 1.070456 6.442317 12.152842 27 6 0 0.701233 6.922705 13.394986 28 6 0 0.523252 8.296111 13.582259 29 6 0 0.719716 9.179047 12.516711 30 6 0 1.088511 8.688658 11.278697 31 6 0 0.141665 8.795878 14.864533 32 1 0 4.952240 8.129955 0.460008 33 1 0 4.647785 5.110995 3.294408 34 1 0 1.281011 6.268621 3.235137 35 1 0 -0.185323 9.941262 1.667082 36 1 0 2.660964 8.883477 6.635186 37 1 0 1.585630 4.618594 9.986065 38 1 0 1.211403 5.378265 12.027259 39 1 0 0.551800 6.243776 14.221563 40 1 0 0.581635 10.239933 12.665841 41 1 0 1.242858 9.360576 10.447628 42 1 0 4.763424 8.531821 5.012634 43 1 0 5.075300 6.832095 5.440655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.047215 0.000000 3 F 5.659342 5.431870 0.000000 4 O 2.787681 4.926843 4.225684 0.000000 5 H 2.760681 4.448074 4.556858 0.964561 0.000000 6 N 6.854541 5.149048 5.403029 4.153471 4.679246 7 N 6.506589 5.189753 3.424511 4.004587 4.627384 8 N 5.341909 5.296631 3.598282 2.868165 3.626225 9 N 2.595714 7.614633 4.745858 4.191340 4.214088 10 N 9.328333 14.554927 11.564738 11.689500 11.572368 11 C 7.256550 5.074439 4.620422 4.568738 5.105757 12 C 5.614808 5.259225 4.833564 3.010015 3.677966 13 C 4.289986 5.763464 2.963247 2.344325 3.189057 14 C 3.325090 4.902439 2.839298 1.409658 1.948159 15 C 4.512549 3.610743 2.359825 2.456462 2.515585 16 C 5.013765 2.341886 3.626484 2.774625 2.483607 17 C 6.301022 1.342844 4.090558 4.157398 3.813999 18 C 7.037134 2.367988 3.630247 5.046519 4.814036 19 C 6.680914 3.600317 2.371265 4.850251 4.806522 20 C 5.529389 4.075037 1.364651 3.751648 3.867892 21 C 2.809333 5.807475 2.868469 2.389997 2.671748 22 C 1.769695 6.640984 4.181845 2.858387 2.949017 23 C 1.690052 8.364484 6.601937 4.428354 4.330531 24 C 2.555302 8.505842 6.069615 4.887230 4.829493 25 C 3.984870 9.724818 7.068442 6.342534 6.261034 26 C 4.674190 10.799383 8.418856 7.288948 7.175976 27 C 6.048752 11.969263 9.429441 8.624456 8.503452 28 C 6.750450 12.172627 9.283163 9.111495 9.006347 29 C 6.299908 11.236374 8.081224 8.380441 8.302899 30 C 4.993987 9.985006 6.883291 7.000250 6.938600 31 C 8.173000 13.478355 10.524961 10.534154 10.421676 32 H 8.281907 5.310184 5.160960 5.578156 6.049694 33 H 5.085793 5.648864 5.461335 2.696953 3.362092 34 H 4.721142 2.551192 4.517277 2.425970 1.986819 35 H 8.016625 2.593563 4.534792 6.083765 5.787700 36 H 3.753036 6.102642 2.208996 3.368145 3.633176 37 H 2.421021 9.124258 7.665421 5.199530 5.056582 38 H 4.384009 10.835735 8.799812 7.132097 7.007860 39 H 6.734830 12.824367 10.452365 9.407459 9.271528 40 H 7.131417 11.590196 8.212779 9.008862 8.943965 41 H 4.942082 9.313957 5.943857 6.566399 6.536915 42 H 4.922907 6.214561 2.327436 3.293059 4.054656 43 H 3.968051 6.627511 3.891376 2.490086 3.436593 6 7 8 9 10 6 N 0.000000 7 N 2.259058 0.000000 8 N 2.184281 1.351394 0.000000 9 N 7.974419 6.879038 6.040328 0.000000 10 N 15.541797 14.286089 13.536720 7.584294 0.000000 11 C 1.357510 1.316787 2.076760 7.940127 15.440284 12 C 1.315764 2.205701 1.345666 6.810283 14.351688 13 C 3.584025 2.421747 1.437812 4.703511 12.133331 14 C 4.255163 3.338894 2.455308 3.765424 11.340037 15 C 4.238832 3.165464 2.849662 4.616954 12.004316 16 C 4.108194 3.689565 3.427785 5.548009 12.853064 17 C 4.707683 4.247417 4.376303 6.592666 13.642736 18 C 5.415634 4.435742 4.862239 6.832541 13.612980 19 C 5.459033 3.961832 4.427996 6.114276 12.849287 20 C 4.904378 3.285438 3.448837 5.019308 12.063576 21 C 5.695825 4.534769 3.753685 2.374247 9.904367 22 C 6.711129 5.799140 4.863012 1.335828 8.877640 23 C 8.500434 7.970001 6.862315 2.299885 7.750569 24 C 8.871258 7.989276 7.030802 1.340654 6.842227 25 C 10.288750 9.284822 8.388582 2.432668 5.374177 26 C 11.309814 10.463005 9.482722 3.708864 4.818763 27 C 12.620550 11.673686 10.743529 4.846349 3.499141 28 C 13.000286 11.836959 11.030983 5.046268 2.586864 29 C 12.128728 10.814377 10.111318 4.202629 3.503085 30 C 10.761158 9.499701 8.763772 2.821338 4.821474 31 C 14.401256 13.182316 12.410043 6.442506 1.158718 32 H 2.145581 2.092183 3.114969 8.855551 16.307116 33 H 2.144345 3.227579 2.127810 6.642722 14.104942 34 H 3.952387 4.091137 3.570743 5.754520 13.085389 35 H 6.226163 5.333015 5.869399 7.741115 14.257550 36 H 6.175032 4.658856 4.145577 2.549082 9.697423 37 H 9.241417 8.880267 7.717137 3.332180 7.687865 38 H 11.177340 10.536516 9.463411 4.063949 5.616822 39 H 13.433200 12.585799 11.605106 5.807129 3.477492 40 H 12.606003 11.144345 10.552066 4.838509 3.483958 41 H 10.139811 8.737307 8.109676 2.454471 5.639452 42 H 4.200672 2.486263 2.045090 4.782475 11.975736 43 H 4.004790 3.236583 2.078591 4.666573 11.941978 11 12 13 14 15 11 C 0.000000 12 C 2.084437 0.000000 13 C 3.453467 2.515639 0.000000 14 C 4.237725 3.203302 1.543477 0.000000 15 C 3.952157 3.586316 2.540896 1.563297 0.000000 16 C 4.043191 3.696033 3.549630 2.561537 1.394291 17 C 4.429582 4.636978 4.679309 3.828358 2.392036 18 C 4.796920 5.408645 5.066556 4.355362 2.792459 19 C 4.665253 5.283158 4.387390 3.831263 2.395129 20 C 4.234388 4.445842 3.129584 2.573405 1.390431 21 C 5.580305 4.613976 2.510586 1.468524 2.417333 22 C 6.775532 5.533683 3.598684 2.560042 3.594719 23 C 8.821790 7.250450 5.670170 4.725814 5.816283 24 C 8.984308 7.651592 5.716978 4.780739 5.730663 25 C 10.335761 9.075546 7.033605 6.144003 6.998174 26 C 11.465523 10.062612 8.149823 7.277711 8.207146 27 C 12.719179 11.380233 9.382352 8.532077 9.396706 28 C 12.955132 11.800453 9.640576 8.811602 9.543920 29 C 11.972255 10.977198 8.722386 7.906699 8.531827 30 C 10.635147 9.606951 7.384522 6.537286 7.205949 31 C 14.322460 13.207097 11.011211 10.203709 10.894791 32 H 1.077018 3.123504 4.436190 5.183914 4.688830 33 H 3.141129 1.076057 2.845640 3.322474 4.000132 34 H 4.243374 3.474789 3.778441 2.786214 2.171969 35 H 5.570904 6.356618 6.137605 5.433727 3.870479 36 H 5.826135 5.203383 2.912030 2.183832 2.662874 37 H 9.667260 7.985403 6.581302 5.669854 6.774182 38 H 11.459793 9.910503 8.188067 7.323573 8.346720 39 H 13.599628 12.175468 10.260503 9.418780 10.327981 40 H 12.341200 11.502242 9.172467 8.397348 8.899923 41 H 9.906441 9.041955 6.746745 5.922042 6.466742 42 H 3.735410 3.332568 1.083584 2.172291 2.846590 43 H 4.123334 2.791413 1.088527 2.146697 3.470712 16 17 18 19 20 16 C 0.000000 17 C 1.383217 0.000000 18 C 2.426819 1.395005 0.000000 19 C 2.766458 2.370251 1.372861 0.000000 20 C 2.396520 2.732306 2.382478 1.360228 0.000000 21 C 3.540175 4.676339 4.974465 4.246738 2.979642 22 C 4.472482 5.646716 6.064587 5.451382 4.267679 23 C 6.403284 7.595963 8.191584 7.743790 6.631639 24 C 6.511705 7.599852 7.964664 7.351896 6.274556 25 C 7.810357 8.809216 9.052503 8.381433 7.380342 26 C 8.930983 9.965744 10.301862 9.698630 8.690054 27 C 10.150488 11.122294 11.366740 10.721602 9.768464 28 C 10.383726 11.254342 11.328010 10.592791 9.719231 29 C 9.443209 10.249895 10.209464 9.405236 8.572136 30 C 8.122272 8.986610 9.015263 8.227531 7.326578 31 C 11.740568 12.562999 12.574749 11.821489 10.999747 32 H 4.681334 4.777195 4.971351 4.923628 4.757697 33 H 4.033242 5.127073 6.056973 5.986680 5.063039 34 H 1.079101 2.123215 3.389754 3.843801 3.391025 35 H 3.388375 2.139210 1.084526 2.167361 3.379733 36 H 3.944283 4.863321 4.851977 3.891946 2.678764 37 H 7.254619 8.451216 9.125320 8.749273 7.655090 38 H 8.975667 10.078626 10.552824 10.035157 8.985254 39 H 11.031263 12.026967 12.331298 11.727435 10.763825 40 H 9.856143 10.565041 10.384203 9.518844 8.775199 41 H 7.454321 8.250892 8.166827 7.307635 6.443744 42 H 4.061336 5.011804 5.103530 4.177753 2.932275 43 H 4.392451 5.618053 6.104441 5.448474 4.159938 21 22 23 24 25 21 C 0.000000 22 C 1.382826 0.000000 23 C 3.793035 2.425034 0.000000 24 C 3.527406 2.222022 1.393115 0.000000 25 C 4.798575 3.597958 2.544308 1.468283 0.000000 26 C 6.015042 4.722031 3.012384 2.501616 1.397126 27 C 7.207962 5.974591 4.393093 3.767489 2.414540 28 C 7.398565 6.315926 5.202678 4.255386 2.787317 29 C 6.453387 5.531617 4.953050 3.747518 2.414461 30 C 5.091458 4.150598 3.779916 2.472142 1.397675 31 C 8.775956 7.728012 6.605693 5.683514 4.215462 32 H 6.484191 7.728417 9.833361 9.944572 11.271559 33 H 4.653199 5.332320 6.744769 7.321319 8.770743 34 H 3.867007 4.577251 6.213299 6.551023 7.915360 35 H 5.998910 7.045085 9.116412 8.856009 9.880029 36 H 1.080505 2.085884 4.455175 3.865677 4.915635 37 H 4.835816 3.483720 1.076972 2.223989 2.929048 38 H 6.196762 4.835501 2.706501 2.735155 2.157721 39 H 8.141763 6.862365 5.047390 4.641311 3.394984 40 H 6.931032 6.170199 5.894854 4.613006 3.395210 41 H 4.456865 3.756221 4.048090 2.657633 2.139977 42 H 2.695353 3.896861 6.108445 5.917587 7.108335 43 H 2.832606 3.576379 5.317496 5.502844 6.823002 26 27 28 29 30 26 C 0.000000 27 C 1.382035 0.000000 28 C 2.404001 1.397495 0.000000 29 C 2.783004 2.421319 1.397700 0.000000 30 C 2.410499 2.783389 2.404165 1.381727 0.000000 31 C 3.708796 2.445702 1.428146 2.448107 3.710288 32 H 12.435382 13.669022 13.850524 12.821035 11.501503 33 H 9.645805 10.994509 11.532416 10.818024 9.445474 34 H 8.921881 10.197376 10.571085 9.743369 8.401933 35 H 11.125230 12.142544 12.049067 10.913960 9.776236 36 H 6.239672 7.306166 7.292231 6.200657 4.906399 37 H 2.878592 4.208542 5.252179 5.286937 4.299238 38 H 1.080668 2.125146 3.377189 3.863581 3.396197 39 H 2.141969 1.080049 2.149792 3.398608 3.863415 40 H 3.863159 3.398522 2.149807 1.080178 2.141855 41 H 3.384334 3.863093 3.387746 2.141899 1.079801 42 H 8.305818 9.452749 9.564157 8.548781 7.265888 43 H 7.825865 9.078108 9.441939 8.634227 7.309176 31 32 33 34 35 31 C 0.000000 32 H 15.201165 0.000000 33 H 12.951883 4.152184 0.000000 34 H 11.955249 4.964255 3.560727 0.000000 35 H 13.251095 5.579642 7.024144 4.254083 0.000000 36 H 8.606782 6.629522 5.416629 4.505782 5.822569 37 H 6.582870 10.696237 7.375469 6.956322 10.033571 38 H 4.568866 12.464628 9.388442 8.837363 11.406360 39 H 2.663615 14.570585 11.724462 11.010627 13.108384 40 H 2.667043 13.135317 11.430806 10.256637 11.029511 41 H 4.586999 10.725041 8.990052 7.847399 8.914869 42 H 10.885325 4.574227 3.829846 4.517607 6.137535 43 H 10.816963 5.148439 2.784122 4.424754 7.181986 36 37 38 39 40 36 H 0.000000 37 H 5.529373 0.000000 38 H 6.592586 2.209891 0.000000 39 H 8.304801 4.652898 2.449317 0.000000 40 H 6.521685 6.307825 4.943704 4.288407 0.000000 41 H 4.095530 4.776707 4.284276 4.943136 2.476075 42 H 2.678932 7.081437 8.471525 10.381585 8.886877 43 H 3.385866 6.143138 7.773460 9.895076 9.165680 41 42 43 41 H 0.000000 42 H 6.528429 0.000000 43 H 6.793425 1.780319 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3366377 0.0584630 0.0557307 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.4822571579 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.4470111783 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-47478.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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 599. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 3306 2645. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 599. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2125 384. Error on total polarization charges = 0.00602 SCF Done: E(RPW6B95D3) = -1756.79213802 A.U. after 5 cycles NFock= 5 Conv=0.22D-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 -0.000000568 -0.000000082 -0.000000161 2 9 -0.000000992 0.000001123 0.000000386 3 9 0.000000420 -0.000000143 0.000000002 4 8 -0.000000827 -0.000000071 -0.000000247 5 1 -0.000000909 0.000000232 -0.000000087 6 7 -0.000001301 -0.000000479 -0.000000527 7 7 -0.000000519 -0.000000537 -0.000000393 8 7 -0.000000681 -0.000000575 -0.000000443 9 7 0.000000342 -0.000000058 0.000000061 10 7 0.000002025 0.000000129 0.000000502 11 6 -0.000000955 -0.000000483 -0.000000461 12 6 -0.000001216 -0.000000531 -0.000000535 13 6 -0.000000359 -0.000000592 -0.000000403 14 6 -0.000000385 -0.000000175 -0.000000150 15 6 -0.000000332 0.000000247 0.000000014 16 6 -0.000000703 0.000000516 0.000000130 17 6 -0.000000616 0.000000810 0.000000304 18 6 -0.000000179 0.000000836 0.000000398 19 6 0.000000187 0.000000480 0.000000330 20 6 0.000000122 0.000000228 0.000000133 21 6 0.000000008 -0.000000107 -0.000000048 22 6 -0.000000027 -0.000000078 -0.000000072 23 6 -0.000000263 -0.000000039 -0.000000049 24 6 0.000000239 -0.000000029 0.000000029 25 6 0.000000620 0.000000002 0.000000131 26 6 0.000000515 -0.000000006 0.000000121 27 6 0.000000891 0.000000008 0.000000194 28 6 0.000001349 0.000000069 0.000000320 29 6 0.000001446 0.000000077 0.000000331 30 6 0.000001078 0.000000052 0.000000261 31 6 0.000001715 0.000000108 0.000000433 32 1 -0.000000911 -0.000000446 -0.000000431 33 1 -0.000001397 -0.000000545 -0.000000586 34 1 -0.000001034 0.000000529 0.000000057 35 1 -0.000000137 0.000001105 0.000000552 36 1 0.000000369 -0.000000145 0.000000003 37 1 -0.000000429 -0.000000028 -0.000000099 38 1 0.000000164 -0.000000046 0.000000011 39 1 0.000000806 0.000000016 0.000000182 40 1 0.000001806 0.000000112 0.000000446 41 1 0.000001152 0.000000049 0.000000277 42 1 -0.000000020 -0.000000708 -0.000000372 43 1 -0.000000493 -0.000000825 -0.000000544 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002025 RMS 0.000000593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000063 RMS 0.000000013 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= 4.41D-11 DEPred=-1.28D-12 R=-3.44D+01 Trust test=-3.44D+01 RLast= 4.24D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 0 0 0 0 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00118 0.00374 0.00562 0.00670 0.01092 Eigenvalues --- 0.01192 0.01448 0.01524 0.01620 0.01842 Eigenvalues --- 0.01854 0.01887 0.01987 0.02093 0.02122 Eigenvalues --- 0.02124 0.02156 0.02182 0.02189 0.02216 Eigenvalues --- 0.02229 0.02235 0.02254 0.02260 0.02309 Eigenvalues --- 0.02316 0.02379 0.02430 0.02508 0.02523 Eigenvalues --- 0.02589 0.03442 0.04340 0.05220 0.05444 Eigenvalues --- 0.05612 0.06220 0.06337 0.07063 0.07480 Eigenvalues --- 0.08066 0.08121 0.09301 0.12795 0.13340 Eigenvalues --- 0.15384 0.15740 0.15838 0.15917 0.15987 Eigenvalues --- 0.16002 0.16007 0.16011 0.16043 0.16127 Eigenvalues --- 0.16250 0.16658 0.19948 0.21680 0.22053 Eigenvalues --- 0.22840 0.23067 0.23343 0.23425 0.23656 Eigenvalues --- 0.23944 0.24360 0.24790 0.24909 0.24939 Eigenvalues --- 0.25208 0.25849 0.25875 0.26305 0.26692 Eigenvalues --- 0.27597 0.31336 0.33003 0.34352 0.34673 Eigenvalues --- 0.34937 0.35396 0.35500 0.35800 0.35862 Eigenvalues --- 0.35884 0.35951 0.35999 0.36098 0.36286 Eigenvalues --- 0.36454 0.36566 0.37041 0.38380 0.39857 Eigenvalues --- 0.40607 0.41202 0.41747 0.42306 0.43012 Eigenvalues --- 0.43751 0.44637 0.45067 0.46122 0.46270 Eigenvalues --- 0.46810 0.47257 0.47452 0.47828 0.49460 Eigenvalues --- 0.49959 0.51695 0.52344 0.52817 0.53536 Eigenvalues --- 0.53623 0.54434 0.54755 0.56347 0.57064 Eigenvalues --- 0.60987 0.67491 1.28703 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 188 187 186 185 184 183 182 181 180 179 RFO step: Lambda=-1.97417931D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.17850229D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001240 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34424 0.00000 0.00000 0.00000 0.00000 3.34424 R2 3.19374 0.00000 0.00000 0.00000 0.00000 3.19374 R3 2.53761 -0.00000 0.00000 -0.00000 -0.00000 2.53761 R4 2.57882 -0.00000 0.00000 -0.00000 -0.00000 2.57882 R5 1.82276 0.00000 0.00000 0.00000 0.00000 1.82276 R6 2.66387 -0.00000 0.00000 -0.00000 -0.00000 2.66387 R7 2.56532 0.00000 0.00000 -0.00000 -0.00000 2.56532 R8 2.48643 -0.00000 0.00000 -0.00000 -0.00000 2.48643 R9 2.55376 -0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48837 0.00000 0.00000 0.00000 0.00000 2.48837 R11 2.54294 -0.00000 0.00000 0.00000 0.00000 2.54294 R12 2.71707 -0.00000 0.00000 -0.00000 -0.00000 2.71707 R13 2.52435 0.00000 0.00000 0.00000 0.00000 2.52435 R14 2.53347 0.00000 0.00000 -0.00000 -0.00000 2.53347 R15 2.18966 0.00000 0.00000 -0.00000 -0.00000 2.18966 R16 2.03527 -0.00000 0.00000 -0.00000 -0.00000 2.03527 R17 2.03345 0.00000 0.00000 -0.00000 -0.00000 2.03345 R18 2.91675 -0.00000 0.00000 0.00000 0.00000 2.91675 R19 2.04768 -0.00000 0.00000 -0.00000 -0.00000 2.04768 R20 2.05702 -0.00000 0.00000 -0.00000 -0.00000 2.05702 R21 2.95420 0.00000 0.00000 0.00000 0.00000 2.95420 R22 2.77511 0.00000 0.00000 0.00000 0.00000 2.77511 R23 2.63483 0.00000 0.00000 -0.00000 -0.00000 2.63483 R24 2.62753 0.00000 0.00000 -0.00000 -0.00000 2.62753 R25 2.61390 -0.00000 0.00000 0.00000 0.00000 2.61390 R26 2.03921 0.00000 0.00000 -0.00000 -0.00000 2.03921 R27 2.63618 0.00000 0.00000 -0.00000 -0.00000 2.63618 R28 2.59433 -0.00000 0.00000 -0.00000 -0.00000 2.59433 R29 2.04946 0.00000 0.00000 -0.00000 -0.00000 2.04946 R30 2.57046 -0.00000 0.00000 -0.00000 -0.00000 2.57046 R31 2.61316 0.00000 0.00000 0.00000 0.00000 2.61316 R32 2.04186 -0.00000 0.00000 -0.00000 -0.00000 2.04186 R33 2.63261 -0.00000 0.00000 -0.00000 -0.00000 2.63261 R34 2.03518 0.00000 0.00000 0.00000 0.00000 2.03518 R35 2.77465 0.00000 0.00000 -0.00000 -0.00000 2.77465 R36 2.64018 0.00000 0.00000 0.00000 0.00000 2.64018 R37 2.64122 0.00000 0.00000 -0.00000 -0.00000 2.64122 R38 2.61167 -0.00000 0.00000 -0.00000 -0.00000 2.61167 R39 2.04217 0.00000 0.00000 0.00000 0.00000 2.04217 R40 2.64088 0.00000 0.00000 0.00000 0.00000 2.64088 R41 2.04100 0.00000 0.00000 0.00000 0.00000 2.04100 R42 2.64127 0.00000 0.00000 0.00000 0.00000 2.64127 R43 2.69881 0.00000 0.00000 0.00000 0.00000 2.69881 R44 2.61109 -0.00000 0.00000 -0.00000 -0.00000 2.61109 R45 2.04124 0.00000 0.00000 0.00000 0.00000 2.04124 R46 2.04053 -0.00000 0.00000 0.00000 0.00000 2.04053 A1 1.55286 0.00000 0.00000 0.00000 0.00000 1.55286 A2 1.89948 -0.00000 0.00000 -0.00000 -0.00000 1.89948 A3 1.78828 0.00000 0.00000 0.00000 0.00000 1.78828 A4 1.78391 -0.00000 0.00000 0.00000 0.00000 1.78391 A5 1.91521 0.00000 0.00000 -0.00000 -0.00000 1.91521 A6 2.10281 0.00000 0.00000 0.00000 0.00000 2.10281 A7 2.25650 -0.00000 0.00000 -0.00000 -0.00000 2.25650 A8 1.95894 0.00000 0.00000 -0.00000 -0.00000 1.95894 A9 2.01197 -0.00000 0.00000 -0.00000 -0.00000 2.01197 A10 2.15007 0.00000 0.00000 0.00000 0.00000 2.15007 A11 2.12112 -0.00000 0.00000 -0.00000 -0.00000 2.12112 A12 1.92524 -0.00000 0.00000 -0.00000 -0.00000 1.92524 A13 2.21875 0.00000 0.00000 -0.00000 -0.00000 2.21875 A14 2.13919 0.00000 0.00000 0.00000 0.00000 2.13919 A15 1.93450 -0.00000 0.00000 -0.00000 -0.00000 1.93450 A16 1.87756 0.00000 0.00000 0.00000 0.00000 1.87756 A17 1.91910 0.00000 0.00000 -0.00000 -0.00000 1.91910 A18 1.92570 0.00000 0.00000 0.00000 0.00000 1.92570 A19 1.88581 0.00000 0.00000 -0.00000 -0.00000 1.88581 A20 1.92151 -0.00000 0.00000 0.00000 0.00000 1.92151 A21 1.83263 -0.00000 0.00000 -0.00000 -0.00000 1.83263 A22 1.94308 -0.00000 0.00000 -0.00000 -0.00000 1.94308 A23 1.95931 0.00000 0.00000 0.00000 0.00000 1.95931 A24 1.91532 0.00000 0.00000 -0.00000 -0.00000 1.91532 A25 1.97051 -0.00000 0.00000 -0.00000 -0.00000 1.97051 A26 1.84494 -0.00000 0.00000 0.00000 0.00000 1.84494 A27 2.09276 -0.00000 0.00000 -0.00000 -0.00000 2.09276 A28 2.11351 0.00000 0.00000 0.00000 0.00000 2.11351 A29 2.07288 0.00000 0.00000 0.00000 0.00000 2.07288 A30 2.07531 -0.00000 0.00000 0.00000 0.00000 2.07531 A31 2.13493 0.00000 0.00000 0.00000 0.00000 2.13493 A32 2.07045 0.00000 0.00000 -0.00000 -0.00000 2.07045 A33 2.06678 0.00000 0.00000 0.00000 0.00000 2.06678 A34 2.08972 -0.00000 0.00000 -0.00000 -0.00000 2.08972 A35 2.12474 -0.00000 0.00000 -0.00000 -0.00000 2.12474 A36 2.05626 -0.00000 0.00000 -0.00000 -0.00000 2.05626 A37 2.07205 0.00000 0.00000 0.00000 0.00000 2.07205 A38 2.15264 -0.00000 0.00000 -0.00000 -0.00000 2.15264 A39 2.11738 0.00000 0.00000 0.00000 0.00000 2.11738 A40 2.05698 0.00000 0.00000 0.00000 0.00000 2.05698 A41 2.11133 -0.00000 0.00000 -0.00000 -0.00000 2.11133 A42 2.11337 -0.00000 0.00000 -0.00000 -0.00000 2.11337 A43 2.22921 0.00000 0.00000 0.00000 0.00000 2.22921 A44 2.04357 -0.00000 0.00000 -0.00000 -0.00000 2.04357 A45 2.01020 -0.00000 0.00000 -0.00000 -0.00000 2.01020 A46 1.96628 -0.00000 0.00000 -0.00000 -0.00000 1.96628 A47 2.19193 0.00000 0.00000 0.00000 0.00000 2.19193 A48 2.12377 -0.00000 0.00000 -0.00000 -0.00000 2.12377 A49 1.94758 -0.00000 0.00000 -0.00000 -0.00000 1.94758 A50 2.10236 0.00000 0.00000 0.00000 0.00000 2.10236 A51 2.23321 0.00000 0.00000 -0.00000 -0.00000 2.23321 A52 1.99908 0.00000 0.00000 0.00000 0.00000 1.99908 A53 2.09328 0.00000 0.00000 0.00000 0.00000 2.09328 A54 2.19076 -0.00000 0.00000 -0.00000 -0.00000 2.19076 A55 2.12246 0.00000 0.00000 -0.00000 -0.00000 2.12246 A56 2.08037 -0.00000 0.00000 0.00000 0.00000 2.08037 A57 2.08036 -0.00000 0.00000 0.00000 0.00000 2.08036 A58 2.10554 0.00000 0.00000 -0.00000 -0.00000 2.10554 A59 2.10442 -0.00000 0.00000 -0.00000 -0.00000 2.10442 A60 2.07321 -0.00000 0.00000 0.00000 0.00000 2.07321 A61 2.08986 -0.00000 0.00000 -0.00000 -0.00000 2.08986 A62 2.10170 0.00000 0.00000 0.00000 0.00000 2.10170 A63 2.09162 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 0.00409 D9 3.13865 0.00000 0.00000 0.00000 0.00000 3.13865 D10 -0.01312 -0.00000 0.00000 -0.00000 -0.00000 -0.01312 D11 3.13016 -0.00000 0.00000 -0.00000 -0.00000 3.13016 D12 -0.01427 -0.00000 0.00000 -0.00000 -0.00000 -0.01427 D13 -3.02741 0.00000 0.00000 0.00000 0.00000 -3.02741 D14 0.00631 -0.00000 0.00000 -0.00000 -0.00000 0.00631 D15 -3.12838 0.00000 0.00000 0.00000 0.00000 -3.12838 D16 0.01816 0.00000 0.00000 0.00000 0.00000 0.01816 D17 -3.12503 0.00000 0.00000 0.00000 0.00000 -3.12503 D18 3.01664 0.00000 0.00000 -0.00000 -0.00000 3.01664 D19 -0.12655 -0.00000 0.00000 -0.00000 -0.00000 -0.12655 D20 1.74106 0.00000 0.00000 -0.00000 -0.00000 1.74106 D21 -0.36561 -0.00000 0.00000 -0.00000 -0.00000 -0.36561 D22 -2.45820 -0.00000 0.00000 -0.00000 -0.00000 -2.45820 D23 -1.24411 0.00000 0.00000 0.00000 0.00000 -1.24411 D24 2.93240 0.00000 0.00000 0.00000 0.00000 2.93240 D25 0.83981 -0.00000 0.00000 0.00000 0.00000 0.83981 D26 0.00822 0.00000 0.00000 0.00000 0.00000 0.00822 D27 -3.08352 0.00000 0.00000 0.00000 0.00000 -3.08352 D28 -0.01022 -0.00000 0.00000 -0.00000 -0.00000 -0.01022 D29 -3.14069 -0.00000 0.00000 0.00000 0.00000 -3.14069 D30 1.21083 -0.00000 0.00000 -0.00000 -0.00000 1.21083 D31 -0.87924 -0.00000 0.00000 -0.00000 -0.00000 -0.87924 D32 -2.93236 0.00000 0.00000 -0.00000 -0.00000 -2.93236 D33 -2.99446 -0.00000 0.00000 -0.00000 -0.00000 -2.99446 D34 1.19865 0.00000 0.00000 -0.00000 -0.00000 1.19865 D35 -0.85447 0.00000 0.00000 -0.00000 -0.00000 -0.85447 D36 -0.89297 -0.00000 0.00000 -0.00000 -0.00000 -0.89297 D37 -2.98304 0.00000 0.00000 -0.00000 -0.00000 -2.98304 D38 1.24702 0.00000 0.00000 -0.00000 -0.00000 1.24702 D39 -0.07081 0.00000 0.00000 -0.00000 -0.00000 -0.07081 D40 -3.11477 0.00000 0.00000 -0.00000 -0.00000 -3.11477 D41 1.95042 -0.00000 0.00000 -0.00000 -0.00000 1.95042 D42 -1.09354 -0.00000 0.00000 -0.00000 -0.00000 -1.09354 D43 -2.20289 -0.00000 0.00000 -0.00000 -0.00000 -2.20289 D44 1.03634 -0.00000 0.00000 -0.00000 -0.00000 1.03634 D45 0.08882 0.00000 0.00000 0.00000 0.00000 0.08882 D46 -3.02962 0.00000 0.00000 0.00000 0.00000 -3.02962 D47 -1.97871 0.00000 0.00000 0.00000 0.00000 -1.97871 D48 1.18604 0.00000 0.00000 0.00000 0.00000 1.18604 D49 2.21045 0.00000 0.00000 0.00000 0.00000 2.21045 D50 -0.90800 0.00000 0.00000 0.00000 0.00000 -0.90800 D51 -3.07612 0.00000 0.00000 0.00000 0.00000 -3.07612 D52 -0.01163 -0.00000 0.00000 -0.00000 -0.00000 -0.01163 D53 -0.02989 0.00000 0.00000 0.00000 0.00000 -0.02989 D54 3.03459 0.00000 0.00000 -0.00000 -0.00000 3.03459 D55 0.05172 -0.00000 0.00000 -0.00000 -0.00000 0.05172 D56 3.13505 -0.00000 0.00000 -0.00000 -0.00000 3.13505 D57 -2.99332 -0.00000 0.00000 -0.00000 -0.00000 -2.99332 D58 0.09000 -0.00000 0.00000 -0.00000 -0.00000 0.09000 D59 3.13999 0.00000 0.00000 0.00000 0.00000 3.13999 D60 -0.06866 -0.00000 0.00000 0.00000 0.00000 -0.06866 D61 0.07263 0.00000 0.00000 0.00000 0.00000 0.07263 D62 -3.13603 0.00000 0.00000 0.00000 0.00000 -3.13603 D63 -3.10264 -0.00000 0.00000 -0.00000 -0.00000 -3.10264 D64 0.10828 -0.00000 0.00000 -0.00000 -0.00000 0.10828 D65 0.10687 -0.00000 0.00000 -0.00000 -0.00000 0.10687 D66 -2.96539 0.00000 0.00000 -0.00000 -0.00000 -2.96539 D67 -0.04617 0.00000 0.00000 0.00000 0.00000 -0.04617 D68 3.02264 0.00000 0.00000 0.00000 0.00000 3.02264 D69 3.03001 0.00000 0.00000 0.00000 0.00000 3.03001 D70 -0.05150 -0.00000 0.00000 -0.00000 -0.00000 -0.05150 D71 0.09394 0.00000 0.00000 0.00000 0.00000 0.09394 D72 -3.10423 0.00000 0.00000 -0.00000 -0.00000 -3.10423 D73 -3.07043 0.00000 0.00000 0.00000 0.00000 -3.07043 D74 0.01459 0.00000 0.00000 -0.00000 -0.00000 0.01459 D75 0.00762 -0.00000 0.00000 0.00000 0.00000 0.00762 D76 3.13738 -0.00000 0.00000 -0.00000 -0.00000 3.13737 D77 -3.12421 0.00000 0.00000 0.00000 0.00000 -3.12421 D78 0.00554 0.00000 0.00000 0.00000 0.00000 0.00554 D79 -3.06107 0.00000 0.00000 0.00002 0.00002 -3.06105 D80 0.08037 0.00000 0.00000 0.00002 0.00002 0.08039 D81 0.09295 0.00000 0.00000 0.00002 0.00002 0.09297 D82 -3.04879 0.00000 0.00000 0.00002 0.00002 -3.04877 D83 -3.13844 -0.00000 0.00000 0.00000 0.00000 -3.13844 D84 0.01037 0.00000 0.00000 0.00000 0.00000 0.01037 D85 0.00330 -0.00000 0.00000 0.00000 0.00000 0.00331 D86 -3.13107 0.00000 0.00000 0.00000 0.00000 -3.13107 D87 3.13867 -0.00000 0.00000 -0.00000 -0.00000 3.13867 D88 -0.00176 0.00000 0.00000 -0.00000 -0.00000 -0.00176 D89 -0.00307 -0.00000 0.00000 -0.00000 -0.00000 -0.00307 D90 3.13969 0.00000 0.00000 -0.00000 -0.00000 3.13969 D91 -0.00119 0.00000 0.00000 -0.00000 -0.00000 -0.00119 D92 -3.14033 0.00000 0.00000 0.00000 0.00000 -3.14033 D93 3.13331 0.00000 0.00000 -0.00000 -0.00000 3.13330 D94 -0.00583 -0.00000 0.00000 -0.00000 -0.00000 -0.00583 D95 -0.00119 -0.00000 0.00000 -0.00000 -0.00000 -0.00119 D96 3.14154 -0.00000 0.00000 -0.00000 -0.00000 3.14154 D97 3.13796 -0.00000 0.00000 -0.00000 -0.00000 3.13796 D98 -0.00250 -0.00000 0.00000 -0.00000 -0.00000 -0.00250 D99 0.00142 -0.00000 0.00000 0.00000 0.00000 0.00142 D100 -3.14100 -0.00000 0.00000 0.00000 0.00000 -3.14100 D101 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D102 -0.00054 -0.00000 0.00000 -0.00000 -0.00000 -0.00054 D103 0.00073 0.00000 0.00000 0.00000 0.00000 0.00073 D104 3.14114 -0.00000 0.00000 0.00000 0.00000 3.14114 D105 -3.14003 0.00000 0.00000 0.00000 0.00000 -3.14003 D106 0.00038 -0.00000 0.00000 0.00000 0.00000 0.00038 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 0.000012 0.000004 NO Predicted change in Energy=-1.215508D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230417 5.330083 7.763596 2 9 0 -0.203579 7.355439 1.467815 3 9 0 3.054940 10.102380 4.835542 4 8 0 2.795740 5.892481 5.092400 5 1 0 1.848579 5.713664 5.056488 6 7 0 4.825372 6.250007 1.486283 7 7 0 4.794781 8.246441 2.543003 8 7 0 4.713262 7.233237 3.433530 9 7 0 1.924307 7.702738 8.770838 10 7 0 -0.168175 9.200035 15.905342 11 6 0 4.864257 7.603934 1.395708 12 6 0 4.719666 6.055149 2.783237 13 6 0 4.478086 7.503264 4.826039 14 6 0 2.992692 7.285279 5.184377 15 6 0 2.086296 8.055942 4.170265 16 6 0 1.291248 7.347098 3.270549 17 6 0 0.557316 8.048040 2.330701 18 6 0 0.529606 9.442650 2.312421 19 6 0 1.357723 10.111260 3.179560 20 6 0 2.141005 9.441475 4.067298 21 6 0 2.641613 7.810410 6.510102 22 6 0 2.259316 7.094468 7.629692 23 6 0 1.765544 5.490817 9.380487 24 6 0 1.654979 6.829082 9.751420 25 6 0 1.266452 7.316553 11.080809 26 6 0 1.070478 6.442319 12.152848 27 6 0 0.701255 6.922707 13.394992 28 6 0 0.523252 8.296111 13.582259 29 6 0 0.719695 9.179045 12.516706 30 6 0 1.088489 8.688656 11.278691 31 6 0 0.141665 8.795877 14.864534 32 1 0 4.952242 8.129950 0.460009 33 1 0 4.647778 5.110990 3.294408 34 1 0 1.281009 6.268627 3.235135 35 1 0 -0.185314 9.941272 1.667082 36 1 0 2.660967 8.883476 6.635187 37 1 0 1.585621 4.618594 9.986064 38 1 0 1.211443 5.378269 12.027269 39 1 0 0.551839 6.243779 14.221573 40 1 0 0.581597 10.239929 12.665832 41 1 0 1.242820 9.360573 10.447619 42 1 0 4.763427 8.531815 5.012635 43 1 0 5.075298 6.832089 5.440655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.047217 0.000000 3 F 5.659342 5.431870 0.000000 4 O 2.787682 4.926842 4.225684 0.000000 5 H 2.760683 4.448073 4.556857 0.964561 0.000000 6 N 6.854540 5.149046 5.403031 4.153470 4.679244 7 N 6.506589 5.189751 3.424513 4.004587 4.627382 8 N 5.341909 5.296631 3.598284 2.868164 3.626224 9 N 2.595714 7.614634 4.745858 4.191340 4.214090 10 N 9.328333 14.554929 11.564738 11.689501 11.572369 11 C 7.256549 5.074437 4.620423 4.568737 5.105755 12 C 5.614807 5.259224 4.833565 3.010014 3.677964 13 C 4.289985 5.763463 2.963248 2.344325 3.189057 14 C 3.325090 4.902439 2.839298 1.409658 1.948159 15 C 4.512550 3.610743 2.359825 2.456462 2.515585 16 C 5.013767 2.341886 3.626484 2.774625 2.483607 17 C 6.301024 1.342844 4.090558 4.157397 3.813999 18 C 7.037136 2.367988 3.630247 5.046518 4.814035 19 C 6.680915 3.600317 2.371265 4.850251 4.806521 20 C 5.529390 4.075037 1.364651 3.751648 3.867892 21 C 2.809333 5.807475 2.868469 2.389997 2.671749 22 C 1.769695 6.640985 4.181845 2.858387 2.949018 23 C 1.690052 8.364487 6.601937 4.428355 4.330534 24 C 2.555302 8.505845 6.069615 4.887231 4.829496 25 C 3.984870 9.724821 7.068442 6.342534 6.261036 26 C 4.674190 10.799395 8.418854 7.288949 7.175981 27 C 6.048752 11.969274 9.429439 8.624457 8.503457 28 C 6.750450 12.172629 9.283163 9.111496 9.006348 29 C 6.299908 11.236368 8.081225 8.380441 8.302898 30 C 4.993987 9.984999 6.883293 7.000250 6.938598 31 C 8.173000 13.478357 10.524960 10.534155 10.421678 32 H 8.281906 5.310182 5.160961 5.578155 6.049692 33 H 5.085793 5.648864 5.461336 2.696952 3.362091 34 H 4.721144 2.551192 4.517277 2.425970 1.986818 35 H 8.016627 2.593563 4.534792 6.083765 5.787700 36 H 3.753036 6.102643 2.208996 3.368145 3.633177 37 H 2.421021 9.124260 7.665421 5.199532 5.056585 38 H 4.384009 10.835753 8.799809 7.132098 7.007869 39 H 6.734830 12.824383 10.452363 9.407460 9.271535 40 H 7.131417 11.590183 8.212781 9.008862 8.943961 41 H 4.942082 9.313942 5.943860 6.566399 6.536910 42 H 4.922907 6.214560 2.327437 3.293059 4.054656 43 H 3.968050 6.627511 3.891377 2.490086 3.436593 6 7 8 9 10 6 N 0.000000 7 N 2.259058 0.000000 8 N 2.184281 1.351394 0.000000 9 N 7.974419 6.879038 6.040328 0.000000 10 N 15.541797 14.286090 13.536721 7.584295 0.000000 11 C 1.357510 1.316787 2.076760 7.940126 15.440284 12 C 1.315764 2.205701 1.345666 6.810283 14.351688 13 C 3.584025 2.421747 1.437812 4.703511 12.133331 14 C 4.255163 3.338894 2.455308 3.765424 11.340037 15 C 4.238832 3.165464 2.849662 4.616954 12.004317 16 C 4.108193 3.689564 3.427784 5.548010 12.853065 17 C 4.707682 4.247416 4.376302 6.592667 13.642738 18 C 5.415633 4.435742 4.862239 6.832543 13.612982 19 C 5.459033 3.961832 4.427996 6.114277 12.849289 20 C 4.904379 3.285439 3.448838 5.019308 12.063577 21 C 5.695825 4.534769 3.753685 2.374247 9.904368 22 C 6.711128 5.799140 4.863012 1.335828 8.877641 23 C 8.500434 7.970001 6.862315 2.299885 7.750568 24 C 8.871258 7.989276 7.030801 1.340654 6.842227 25 C 10.288749 9.284822 8.388582 2.432668 5.374177 26 C 11.309811 10.463002 9.482717 3.708864 4.818763 27 C 12.620547 11.673683 10.743525 4.846349 3.499141 28 C 13.000286 11.836959 11.030983 5.046268 2.586864 29 C 12.128730 10.814381 10.111322 4.202630 3.503085 30 C 10.761161 9.499705 8.763776 2.821339 4.821474 31 C 14.401256 13.182317 12.410043 6.442507 1.158718 32 H 2.145581 2.092183 3.114969 8.855551 16.307117 33 H 2.144345 3.227579 2.127810 6.642721 14.104941 34 H 3.952385 4.091136 3.570742 5.754521 13.085390 35 H 6.226163 5.333014 5.869399 7.741117 14.257552 36 H 6.175032 4.658856 4.145577 2.549081 9.697424 37 H 9.241417 8.880267 7.717137 3.332180 7.687863 38 H 11.177334 10.536509 9.463403 4.063948 5.616822 39 H 13.433196 12.585794 11.605100 5.807129 3.477492 40 H 12.606007 11.144351 10.552073 4.838510 3.483958 41 H 10.139815 8.737315 8.109684 2.454473 5.639452 42 H 4.200672 2.486263 2.045090 4.782474 11.975737 43 H 4.004790 3.236583 2.078591 4.666572 11.941978 11 12 13 14 15 11 C 0.000000 12 C 2.084437 0.000000 13 C 3.453467 2.515639 0.000000 14 C 4.237725 3.203301 1.543477 0.000000 15 C 3.952156 3.586315 2.540896 1.563297 0.000000 16 C 4.043190 3.696033 3.549630 2.561537 1.394291 17 C 4.429580 4.636978 4.679309 3.828358 2.392036 18 C 4.796920 5.408645 5.066556 4.355362 2.792459 19 C 4.665253 5.283159 4.387390 3.831263 2.395129 20 C 4.234389 4.445842 3.129584 2.573405 1.390431 21 C 5.580305 4.613976 2.510586 1.468524 2.417333 22 C 6.775532 5.533682 3.598684 2.560042 3.594719 23 C 8.821790 7.250449 5.670169 4.725814 5.816284 24 C 8.984307 7.651592 5.716977 4.780739 5.730664 25 C 10.335761 9.075546 7.033605 6.144004 6.998175 26 C 11.465520 10.062608 8.149817 7.277710 8.207149 27 C 12.719176 11.380229 9.382347 8.532076 9.396709 28 C 12.955132 11.800453 9.640576 8.811602 9.543921 29 C 11.972258 10.977200 8.722391 7.906700 8.531825 30 C 10.635149 9.606954 7.384527 6.537287 7.205947 31 C 14.322460 13.207097 11.011211 10.203709 10.894791 32 H 1.077018 3.123504 4.436190 5.183914 4.688829 33 H 3.141129 1.076057 2.845640 3.322474 4.000132 34 H 4.243371 3.474788 3.778440 2.786214 2.171969 35 H 5.570903 6.356618 6.137605 5.433727 3.870479 36 H 5.826135 5.203383 2.912030 2.183831 2.662874 37 H 9.667261 7.985403 6.581302 5.669855 6.774183 38 H 11.459787 9.910496 8.188056 7.323571 8.346725 39 H 13.599624 12.175463 10.260496 9.418779 10.327986 40 H 12.341204 11.502247 9.172475 8.397350 8.899920 41 H 9.906446 9.041960 6.746755 5.922044 6.466737 42 H 3.735410 3.332568 1.083584 2.172291 2.846590 43 H 4.123334 2.791412 1.088527 2.146697 3.470712 16 17 18 19 20 16 C 0.000000 17 C 1.383217 0.000000 18 C 2.426819 1.395005 0.000000 19 C 2.766458 2.370251 1.372861 0.000000 20 C 2.396520 2.732306 2.382478 1.360228 0.000000 21 C 3.540176 4.676339 4.974466 4.246738 2.979643 22 C 4.472483 5.646717 6.064589 5.451383 4.267680 23 C 6.403286 7.595965 8.191587 7.743791 6.631640 24 C 6.511707 7.599854 7.964666 7.351897 6.274556 25 C 7.810358 8.809218 9.052506 8.381434 7.380343 26 C 8.930990 9.965753 10.301871 9.698635 8.690056 27 C 10.150494 11.122302 11.366748 10.721607 9.768466 28 C 10.383728 11.254344 11.328012 10.592792 9.719232 29 C 9.443205 10.249890 10.209460 9.405233 8.572135 30 C 8.122268 8.986605 9.015258 8.227528 7.326576 31 C 11.740570 12.563001 12.574751 11.821490 10.999748 32 H 4.681332 4.777193 4.971350 4.923628 4.757697 33 H 4.033242 5.127072 6.056973 5.986680 5.063039 34 H 1.079101 2.123215 3.389754 3.843800 3.391025 35 H 3.388375 2.139210 1.084526 2.167361 3.379733 36 H 3.944283 4.863321 4.851977 3.891947 2.678764 37 H 7.254621 8.451218 9.125321 8.749275 7.655091 38 H 8.975678 10.078640 10.552837 10.035165 8.985258 39 H 11.031272 12.026979 12.331309 11.727442 10.763829 40 H 9.856135 10.565031 10.384194 9.518838 8.775196 41 H 7.454311 8.250880 8.166815 7.307627 6.443740 42 H 4.061335 5.011804 5.103530 4.177753 2.932276 43 H 4.392451 5.618053 6.104441 5.448474 4.159938 21 22 23 24 25 21 C 0.000000 22 C 1.382826 0.000000 23 C 3.793036 2.425034 0.000000 24 C 3.527406 2.222022 1.393115 0.000000 25 C 4.798575 3.597958 2.544307 1.468283 0.000000 26 C 6.015041 4.722030 3.012384 2.501616 1.397126 27 C 7.207962 5.974590 4.393093 3.767488 2.414540 28 C 7.398565 6.315926 5.202678 4.255386 2.787317 29 C 6.453389 5.531618 4.953049 3.747518 2.414461 30 C 5.091459 4.150598 3.779916 2.472142 1.397675 31 C 8.775957 7.728012 6.605693 5.683514 4.215462 32 H 6.484191 7.728417 9.833361 9.944572 11.271559 33 H 4.653199 5.332319 6.744769 7.321318 8.770742 34 H 3.867008 4.577252 6.213301 6.551025 7.915362 35 H 5.998911 7.045086 9.116415 8.856011 9.880032 36 H 1.080505 2.085884 4.455175 3.865676 4.915635 37 H 4.835817 3.483720 1.076972 2.223988 2.929047 38 H 6.196760 4.835500 2.706501 2.735155 2.157721 39 H 8.141761 6.862364 5.047390 4.641311 3.394984 40 H 6.931034 6.170200 5.894852 4.613006 3.395210 41 H 4.456868 3.756223 4.048089 2.657633 2.139977 42 H 2.695353 3.896861 6.108445 5.917586 7.108335 43 H 2.832605 3.576378 5.317495 5.502843 6.823001 26 27 28 29 30 26 C 0.000000 27 C 1.382035 0.000000 28 C 2.404001 1.397495 0.000000 29 C 2.783004 2.421319 1.397700 0.000000 30 C 2.410499 2.783389 2.404165 1.381727 0.000000 31 C 3.708796 2.445702 1.428146 2.448107 3.710288 32 H 12.435380 13.669020 13.850524 12.821037 11.501505 33 H 9.645801 10.994506 11.532415 10.818027 9.445476 34 H 8.921888 10.197383 10.571087 9.743366 8.401929 35 H 11.125241 12.142554 12.049070 10.913954 9.776230 36 H 6.239670 7.306165 7.292231 6.200659 4.906402 37 H 2.878592 4.208541 5.252178 5.286935 4.299236 38 H 1.080668 2.125146 3.377189 3.863582 3.396197 39 H 2.141969 1.080049 2.149792 3.398608 3.863415 40 H 3.863159 3.398522 2.149807 1.080178 2.141855 41 H 3.384334 3.863093 3.387746 2.141900 1.079801 42 H 8.305811 9.452744 9.564157 8.548787 7.265895 43 H 7.825856 9.078101 9.441938 8.634233 7.309183 31 32 33 34 35 31 C 0.000000 32 H 15.201166 0.000000 33 H 12.951883 4.152184 0.000000 34 H 11.955251 4.964252 3.560726 0.000000 35 H 13.251098 5.579641 7.024144 4.254083 0.000000 36 H 8.606783 6.629522 5.416629 4.505782 5.822570 37 H 6.582869 10.696237 7.375469 6.956324 10.033573 38 H 4.568866 12.464623 9.388435 8.837375 11.406376 39 H 2.663615 14.570581 11.724456 11.010637 13.108399 40 H 2.667043 13.135321 11.430811 10.256630 11.029499 41 H 4.586999 10.725046 8.990057 7.847389 8.914854 42 H 10.885325 4.574227 3.829846 4.517606 6.137535 43 H 10.816962 5.148439 2.784121 4.424753 7.181986 36 37 38 39 40 36 H 0.000000 37 H 5.529373 0.000000 38 H 6.592582 2.209894 0.000000 39 H 8.304799 4.652898 2.449318 0.000000 40 H 6.521689 6.307822 4.943704 4.288407 0.000000 41 H 4.095535 4.776705 4.284276 4.943136 2.476075 42 H 2.678932 7.081437 8.471513 10.381576 8.886887 43 H 3.385866 6.143138 7.773445 9.895065 9.165691 41 42 43 41 H 0.000000 42 H 6.528442 0.000000 43 H 6.793438 1.780319 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3366378 0.0584630 0.0557306 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.4821977643 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.4469517847 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-47478.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= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2109. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 1897 42. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2109. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2461 1715. Error on total polarization charges = 0.00602 SCF Done: E(RPW6B95D3) = -1756.79213802 A.U. after 3 cycles NFock= 3 Conv=0.42D-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 -0.000000553 -0.000000107 -0.000000247 2 9 -0.000000964 0.000001146 0.000000412 3 9 0.000000503 -0.000000130 0.000000049 4 8 -0.000000830 -0.000000067 -0.000000199 5 1 -0.000000935 0.000000209 -0.000000057 6 7 -0.000001374 -0.000000467 -0.000000560 7 7 -0.000000539 -0.000000552 -0.000000422 8 7 -0.000000707 -0.000000554 -0.000000469 9 7 0.000000354 0.000000029 0.000000019 10 7 0.000002030 0.000000123 0.000000480 11 6 -0.000000890 -0.000000467 -0.000000430 12 6 -0.000001144 -0.000000537 -0.000000530 13 6 -0.000000418 -0.000000607 -0.000000394 14 6 -0.000000356 -0.000000097 -0.000000232 15 6 -0.000000333 0.000000187 0.000000039 16 6 -0.000000691 0.000000545 0.000000118 17 6 -0.000000597 0.000000929 0.000000312 18 6 -0.000000105 0.000000954 0.000000507 19 6 0.000000099 0.000000142 0.000000222 20 6 -0.000000005 0.000000304 0.000000040 21 6 0.000000025 -0.000000134 -0.000000147 22 6 -0.000000063 -0.000000097 0.000000013 23 6 -0.000000250 -0.000000078 -0.000000048 24 6 0.000000227 -0.000000035 0.000000078 25 6 0.000000606 0.000000006 0.000000145 26 6 0.000000519 -0.000000016 0.000000081 27 6 0.000000873 -0.000000043 0.000000194 28 6 0.000001358 0.000000051 0.000000285 29 6 0.000001466 0.000000133 0.000000313 30 6 0.000001102 0.000000032 0.000000224 31 6 0.000001678 0.000000159 0.000000575 32 1 -0.000000916 -0.000000455 -0.000000425 33 1 -0.000001391 -0.000000551 -0.000000581 34 1 -0.000001038 0.000000530 0.000000064 35 1 -0.000000101 0.000001059 0.000000594 36 1 0.000000357 -0.000000100 0.000000016 37 1 -0.000000431 -0.000000070 -0.000000079 38 1 0.000000148 -0.000000064 0.000000007 39 1 0.000000786 0.000000004 0.000000203 40 1 0.000001816 0.000000136 0.000000461 41 1 0.000001173 0.000000064 0.000000268 42 1 -0.000000017 -0.000000677 -0.000000370 43 1 -0.000000472 -0.000000834 -0.000000525 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002030 RMS 0.000000595 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000280 RMS 0.000000038 Search for a local minimum. Step number 189 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 189 DE= -3.50D-11 DEPred=-1.22D-12 R= 2.88D+01 Trust test= 2.88D+01 RLast= 4.15D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 0 0 0 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00118 0.00374 0.00562 0.00670 0.01092 Eigenvalues --- 0.01192 0.01448 0.01524 0.01620 0.01842 Eigenvalues --- 0.01854 0.01887 0.01987 0.02093 0.02122 Eigenvalues --- 0.02124 0.02156 0.02182 0.02189 0.02216 Eigenvalues --- 0.02229 0.02235 0.02254 0.02260 0.02309 Eigenvalues --- 0.02316 0.02379 0.02430 0.02508 0.02523 Eigenvalues --- 0.02589 0.03442 0.04340 0.05220 0.05444 Eigenvalues --- 0.05612 0.06220 0.06337 0.07063 0.07480 Eigenvalues --- 0.08066 0.08121 0.09301 0.12795 0.13340 Eigenvalues --- 0.15384 0.15740 0.15838 0.15917 0.15987 Eigenvalues --- 0.16002 0.16007 0.16011 0.16043 0.16127 Eigenvalues --- 0.16250 0.16658 0.19948 0.21680 0.22053 Eigenvalues --- 0.22840 0.23067 0.23343 0.23425 0.23656 Eigenvalues --- 0.23944 0.24360 0.24790 0.24909 0.24939 Eigenvalues --- 0.25208 0.25849 0.25875 0.26305 0.26692 Eigenvalues --- 0.27597 0.31336 0.33003 0.34352 0.34673 Eigenvalues --- 0.34937 0.35396 0.35500 0.35800 0.35862 Eigenvalues --- 0.35884 0.35951 0.35999 0.36098 0.36286 Eigenvalues --- 0.36454 0.36566 0.37041 0.38380 0.39857 Eigenvalues --- 0.40607 0.41202 0.41747 0.42306 0.43012 Eigenvalues --- 0.43751 0.44637 0.45067 0.46122 0.46270 Eigenvalues --- 0.46810 0.47257 0.47452 0.47828 0.49460 Eigenvalues --- 0.49959 0.51695 0.52344 0.52817 0.53536 Eigenvalues --- 0.53623 0.54434 0.54755 0.56347 0.57064 Eigenvalues --- 0.60987 0.67491 1.28703 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 189 188 187 186 185 184 183 182 181 180 RFO step: Lambda=-1.50154464D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.17850229D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003383 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34424 0.00000 0.00000 -0.00000 -0.00000 3.34424 R2 3.19374 0.00000 0.00000 0.00000 0.00000 3.19374 R3 2.53761 -0.00000 0.00000 -0.00000 -0.00000 2.53761 R4 2.57882 0.00000 0.00000 -0.00000 -0.00000 2.57882 R5 1.82276 0.00000 0.00000 0.00000 0.00000 1.82276 R6 2.66387 0.00000 0.00000 0.00000 0.00000 2.66387 R7 2.56532 -0.00000 0.00000 0.00000 0.00000 2.56532 R8 2.48643 0.00000 0.00000 0.00000 0.00000 2.48643 R9 2.55376 0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48837 -0.00000 0.00000 -0.00000 -0.00000 2.48837 R11 2.54294 0.00000 0.00000 -0.00000 -0.00000 2.54294 R12 2.71707 0.00000 0.00000 0.00000 0.00000 2.71707 R13 2.52435 0.00000 0.00000 -0.00000 -0.00000 2.52435 R14 2.53347 0.00000 0.00000 0.00000 0.00000 2.53347 R15 2.18966 -0.00000 0.00000 -0.00000 -0.00000 2.18966 R16 2.03527 -0.00000 0.00000 -0.00000 -0.00000 2.03527 R17 2.03345 0.00000 0.00000 0.00000 0.00000 2.03345 R18 2.91675 -0.00000 0.00000 -0.00000 -0.00000 2.91675 R19 2.04768 0.00000 0.00000 0.00000 0.00000 2.04768 R20 2.05702 0.00000 0.00000 0.00000 0.00000 2.05702 R21 2.95420 -0.00000 0.00000 -0.00000 -0.00000 2.95420 R22 2.77511 0.00000 0.00000 -0.00000 -0.00000 2.77511 R23 2.63483 -0.00000 0.00000 0.00000 0.00000 2.63483 R24 2.62753 -0.00000 0.00000 0.00000 0.00000 2.62753 R25 2.61390 -0.00000 0.00000 -0.00000 -0.00000 2.61390 R26 2.03921 -0.00000 0.00000 -0.00000 -0.00000 2.03921 R27 2.63618 -0.00000 0.00000 -0.00000 -0.00000 2.63618 R28 2.59433 -0.00000 0.00000 -0.00000 -0.00000 2.59433 R29 2.04946 -0.00000 0.00000 -0.00000 -0.00000 2.04946 R30 2.57046 -0.00000 0.00000 -0.00000 -0.00000 2.57046 R31 2.61316 0.00000 0.00000 0.00000 0.00000 2.61316 R32 2.04186 0.00000 0.00000 0.00000 0.00000 2.04186 R33 2.63261 0.00000 0.00000 0.00000 0.00000 2.63261 R34 2.03518 0.00000 0.00000 0.00000 0.00000 2.03518 R35 2.77465 0.00000 0.00000 0.00000 0.00000 2.77465 R36 2.64018 0.00000 0.00000 0.00000 0.00000 2.64018 R37 2.64122 0.00000 0.00000 0.00000 0.00000 2.64122 R38 2.61167 0.00000 0.00000 0.00000 0.00000 2.61167 R39 2.04217 0.00000 0.00000 -0.00000 -0.00000 2.04217 R40 2.64088 0.00000 0.00000 0.00000 0.00000 2.64088 R41 2.04100 0.00000 0.00000 0.00000 0.00000 2.04100 R42 2.64127 0.00000 0.00000 0.00000 0.00000 2.64127 R43 2.69881 0.00000 0.00000 0.00000 0.00000 2.69881 R44 2.61109 0.00000 0.00000 0.00000 0.00000 2.61109 R45 2.04124 0.00000 0.00000 0.00000 0.00000 2.04124 R46 2.04053 0.00000 0.00000 -0.00000 -0.00000 2.04053 A1 1.55286 0.00000 0.00000 -0.00000 -0.00000 1.55286 A2 1.89948 0.00000 0.00000 0.00000 0.00000 1.89948 A3 1.78828 -0.00000 0.00000 -0.00000 -0.00000 1.78828 A4 1.78391 0.00000 0.00000 0.00000 0.00000 1.78391 A5 1.91521 -0.00000 0.00000 -0.00000 -0.00000 1.91521 A6 2.10281 -0.00000 0.00000 0.00000 0.00000 2.10281 A7 2.25650 0.00000 0.00000 0.00000 0.00000 2.25650 A8 1.95894 -0.00000 0.00000 0.00000 0.00000 1.95894 A9 2.01197 0.00000 0.00000 -0.00000 -0.00000 2.01197 A10 2.15007 -0.00000 0.00000 -0.00000 -0.00000 2.15007 A11 2.12112 0.00000 0.00000 0.00000 0.00000 2.12112 A12 1.92524 -0.00000 0.00000 0.00000 0.00000 1.92524 A13 2.21875 0.00000 0.00000 0.00000 0.00000 2.21875 A14 2.13919 0.00000 0.00000 -0.00000 -0.00000 2.13919 A15 1.93450 0.00000 0.00000 0.00000 0.00000 1.93450 A16 1.87756 -0.00000 0.00000 -0.00000 -0.00000 1.87756 A17 1.91910 -0.00000 0.00000 0.00000 0.00000 1.91910 A18 1.92570 -0.00000 0.00000 0.00000 0.00000 1.92570 A19 1.88581 0.00000 0.00000 0.00000 0.00000 1.88581 A20 1.92151 0.00000 0.00000 -0.00000 -0.00000 1.92151 A21 1.83263 0.00000 0.00000 0.00000 0.00000 1.83263 A22 1.94308 -0.00000 0.00000 0.00000 0.00000 1.94308 A23 1.95931 -0.00000 0.00000 -0.00000 -0.00000 1.95931 A24 1.91532 0.00000 0.00000 0.00000 0.00000 1.91532 A25 1.97051 -0.00000 0.00000 0.00000 0.00000 1.97051 A26 1.84494 0.00000 0.00000 -0.00000 -0.00000 1.84494 A27 2.09276 0.00000 0.00000 0.00000 0.00000 2.09276 A28 2.11351 0.00000 0.00000 -0.00000 -0.00000 2.11351 A29 2.07288 -0.00000 0.00000 -0.00000 -0.00000 2.07288 A30 2.07531 -0.00000 0.00000 0.00000 0.00000 2.07531 A31 2.13493 0.00000 0.00000 -0.00000 -0.00000 2.13493 A32 2.07045 0.00000 0.00000 0.00000 0.00000 2.07045 A33 2.06678 -0.00000 0.00000 0.00000 0.00000 2.06678 A34 2.08972 -0.00000 0.00000 -0.00000 -0.00000 2.08972 A35 2.12474 0.00000 0.00000 -0.00000 -0.00000 2.12474 A36 2.05626 -0.00000 0.00000 -0.00000 -0.00000 2.05626 A37 2.07205 0.00000 0.00000 -0.00000 -0.00000 2.07205 A38 2.15264 0.00000 0.00000 0.00000 0.00000 2.15264 A39 2.11738 0.00000 0.00000 0.00000 0.00000 2.11738 A40 2.05698 0.00000 0.00000 0.00000 0.00000 2.05698 A41 2.11133 0.00000 0.00000 0.00000 0.00000 2.11133 A42 2.11337 -0.00000 0.00000 -0.00000 -0.00000 2.11337 A43 2.22921 -0.00000 0.00000 -0.00000 -0.00000 2.22921 A44 2.04357 0.00000 0.00000 0.00000 0.00000 2.04357 A45 2.01020 0.00000 0.00000 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0.00408 D9 3.13865 -0.00000 0.00000 -0.00000 -0.00000 3.13865 D10 -0.01312 0.00000 0.00000 0.00000 0.00000 -0.01312 D11 3.13016 0.00000 0.00000 0.00000 0.00000 3.13016 D12 -0.01427 0.00000 0.00000 0.00000 0.00000 -0.01427 D13 -3.02741 -0.00000 0.00000 -0.00000 -0.00000 -3.02741 D14 0.00631 0.00000 0.00000 0.00000 0.00000 0.00631 D15 -3.12838 -0.00000 0.00000 -0.00000 -0.00000 -3.12838 D16 0.01816 -0.00000 0.00000 -0.00000 -0.00000 0.01816 D17 -3.12503 -0.00000 0.00000 0.00000 0.00000 -3.12503 D18 3.01664 -0.00000 0.00000 -0.00000 -0.00000 3.01664 D19 -0.12655 0.00000 0.00000 0.00000 0.00000 -0.12655 D20 1.74106 -0.00000 0.00000 0.00000 0.00000 1.74106 D21 -0.36561 -0.00000 0.00000 0.00000 0.00000 -0.36561 D22 -2.45820 0.00000 0.00000 0.00000 0.00000 -2.45820 D23 -1.24411 -0.00000 0.00000 -0.00000 -0.00000 -1.24411 D24 2.93240 -0.00000 0.00000 -0.00000 -0.00000 2.93240 D25 0.83981 0.00000 0.00000 -0.00000 -0.00000 0.83981 D26 0.00822 -0.00000 0.00000 -0.00000 -0.00000 0.00822 D27 -3.08352 -0.00000 0.00000 -0.00000 -0.00000 -3.08352 D28 -0.01022 0.00000 0.00000 0.00000 0.00000 -0.01022 D29 -3.14069 0.00000 0.00000 -0.00000 -0.00000 -3.14069 D30 1.21083 0.00000 0.00000 0.00000 0.00000 1.21083 D31 -0.87924 0.00000 0.00000 0.00000 0.00000 -0.87924 D32 -2.93236 -0.00000 0.00000 0.00000 0.00000 -2.93236 D33 -2.99446 0.00000 0.00000 0.00000 0.00000 -2.99446 D34 1.19865 0.00000 0.00000 0.00000 0.00000 1.19865 D35 -0.85447 -0.00000 0.00000 0.00000 0.00000 -0.85447 D36 -0.89297 0.00000 0.00000 0.00000 0.00000 -0.89297 D37 -2.98304 -0.00000 0.00000 0.00000 0.00000 -2.98304 D38 1.24702 -0.00000 0.00000 0.00000 0.00000 1.24702 D39 -0.07081 -0.00000 0.00000 0.00000 0.00000 -0.07081 D40 -3.11477 -0.00000 0.00000 0.00000 0.00000 -3.11477 D41 1.95042 0.00000 0.00000 0.00000 0.00000 1.95042 D42 -1.09354 0.00000 0.00000 0.00000 0.00000 -1.09354 D43 -2.20289 0.00000 0.00000 0.00000 0.00000 -2.20288 D44 1.03634 0.00000 0.00000 0.00000 0.00000 1.03634 D45 0.08882 -0.00000 0.00000 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0.00000 -3.10264 D64 0.10828 -0.00000 0.00000 0.00000 0.00000 0.10829 D65 0.10687 0.00000 0.00000 0.00000 0.00000 0.10687 D66 -2.96539 0.00000 0.00000 0.00000 0.00000 -2.96539 D67 -0.04617 -0.00000 0.00000 -0.00000 -0.00000 -0.04617 D68 3.02264 -0.00000 0.00000 -0.00000 -0.00000 3.02264 D69 3.03001 -0.00000 0.00000 -0.00000 -0.00000 3.03001 D70 -0.05150 0.00000 0.00000 -0.00000 -0.00000 -0.05150 D71 0.09394 -0.00000 0.00000 0.00000 0.00000 0.09394 D72 -3.10423 -0.00000 0.00000 0.00000 0.00000 -3.10423 D73 -3.07043 -0.00000 0.00000 -0.00000 -0.00000 -3.07043 D74 0.01459 -0.00000 0.00000 0.00000 0.00000 0.01459 D75 0.00762 0.00000 0.00000 -0.00000 -0.00000 0.00762 D76 3.13737 0.00000 0.00000 0.00000 0.00000 3.13738 D77 -3.12421 -0.00000 0.00000 -0.00001 -0.00001 -3.12422 D78 0.00554 -0.00000 0.00000 -0.00000 -0.00000 0.00554 D79 -3.06105 -0.00000 0.00000 -0.00005 -0.00005 -3.06111 D80 0.08039 -0.00000 0.00000 -0.00005 -0.00005 0.08034 D81 0.09297 -0.00000 0.00000 -0.00006 -0.00006 0.09292 D82 -3.04877 -0.00000 0.00000 -0.00006 -0.00006 -3.04883 D83 -3.13844 0.00000 0.00000 -0.00000 -0.00000 -3.13844 D84 0.01037 -0.00000 0.00000 -0.00001 -0.00001 0.01037 D85 0.00331 0.00000 0.00000 -0.00000 -0.00000 0.00330 D86 -3.13107 -0.00000 0.00000 -0.00001 -0.00001 -3.13107 D87 3.13867 0.00000 0.00000 0.00000 0.00000 3.13867 D88 -0.00176 -0.00000 0.00000 0.00000 0.00000 -0.00176 D89 -0.00307 0.00000 0.00000 0.00000 0.00000 -0.00307 D90 3.13969 -0.00000 0.00000 0.00000 0.00000 3.13969 D91 -0.00119 -0.00000 0.00000 0.00000 0.00000 -0.00119 D92 -3.14033 -0.00000 0.00000 -0.00000 -0.00000 -3.14033 D93 3.13330 0.00000 0.00000 0.00000 0.00000 3.13331 D94 -0.00583 0.00000 0.00000 0.00000 0.00000 -0.00582 D95 -0.00119 0.00000 0.00000 0.00000 0.00000 -0.00119 D96 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 D97 3.13796 0.00000 0.00000 0.00000 0.00000 3.13796 D98 -0.00250 0.00000 0.00000 0.00000 0.00000 -0.00250 D99 0.00142 0.00000 0.00000 -0.00000 -0.00000 0.00142 D100 -3.14100 0.00000 0.00000 -0.00000 -0.00000 -3.14100 D101 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D102 -0.00054 0.00000 0.00000 0.00000 0.00000 -0.00054 D103 0.00073 -0.00000 0.00000 -0.00000 -0.00000 0.00073 D104 3.14114 0.00000 0.00000 -0.00000 -0.00000 3.14114 D105 -3.14003 -0.00000 0.00000 -0.00000 -0.00000 -3.14003 D106 0.00038 0.00000 0.00000 -0.00000 -0.00000 0.00038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000207 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-8.930578D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230434 5.330084 7.763599 2 9 0 -0.203586 7.355412 1.467825 3 9 0 3.054925 10.102381 4.835536 4 8 0 2.795755 5.892482 5.092403 5 1 0 1.848596 5.713656 5.056495 6 7 0 4.825378 6.250021 1.486280 7 7 0 4.794774 8.246455 2.543000 8 7 0 4.713264 7.233251 3.433527 9 7 0 1.924309 7.702738 8.770838 10 7 0 -0.168179 9.200039 15.905339 11 6 0 4.864253 7.603948 1.395705 12 6 0 4.719676 6.055162 2.783234 13 6 0 4.478089 7.503277 4.826037 14 6 0 2.992697 7.285281 5.184378 15 6 0 2.086293 8.055935 4.170266 16 6 0 1.291247 7.347084 3.270554 17 6 0 0.557307 8.048019 2.330707 18 6 0 0.529587 9.442629 2.312425 19 6 0 1.357703 10.111245 3.179560 20 6 0 2.140992 9.441468 4.067297 21 6 0 2.641615 7.810412 6.510102 22 6 0 2.259323 7.094469 7.629693 23 6 0 1.765558 5.490816 9.380489 24 6 0 1.654983 6.829081 9.751420 25 6 0 1.266453 7.316553 11.080808 26 6 0 1.070419 6.442314 12.152833 27 6 0 0.701195 6.922703 13.394976 28 6 0 0.523250 8.296113 13.582257 29 6 0 0.719753 9.179051 12.516719 30 6 0 1.088547 8.688661 11.278705 31 6 0 0.141663 8.795880 14.864531 32 1 0 4.952232 8.129964 0.460005 33 1 0 4.647797 5.111004 3.294406 34 1 0 1.281015 6.268613 3.235142 35 1 0 -0.185339 9.941245 1.667088 36 1 0 2.660963 8.883478 6.635185 37 1 0 1.585643 4.618592 9.986067 38 1 0 1.211334 5.378259 12.027243 39 1 0 0.551731 6.243771 14.221546 40 1 0 0.581700 10.239940 12.665855 41 1 0 1.242923 9.360581 10.447643 42 1 0 4.763422 8.531830 5.012631 43 1 0 5.075307 6.832106 5.440652 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.047210 0.000000 3 F 5.659343 5.431869 0.000000 4 O 2.787681 4.926843 4.225684 0.000000 5 H 2.760677 4.448075 4.556858 0.964561 0.000000 6 N 6.854543 5.149049 5.403027 4.153472 4.679247 7 N 6.506590 5.189755 3.424508 4.004588 4.627385 8 N 5.341911 5.296633 3.598280 2.868165 3.626226 9 N 2.595714 7.614628 4.745860 4.191340 4.214086 10 N 9.328335 14.554920 11.564738 11.689501 11.572366 11 C 7.256551 5.074441 4.620419 4.568739 5.105759 12 C 5.614810 5.259226 4.833562 3.010016 3.677967 13 C 4.289988 5.763464 2.963246 2.344325 3.189057 14 C 3.325090 4.902439 2.839298 1.409658 1.948160 15 C 4.512547 3.610743 2.359825 2.456462 2.515586 16 C 5.013762 2.341886 3.626484 2.774625 2.483608 17 C 6.301019 1.342844 4.090558 4.157398 3.814000 18 C 7.037131 2.367988 3.630247 5.046519 4.814037 19 C 6.680912 3.600316 2.371265 4.850251 4.806522 20 C 5.529388 4.075037 1.364650 3.751648 3.867892 21 C 2.809333 5.807473 2.868470 2.389997 2.671748 22 C 1.769695 6.640981 4.181846 2.858387 2.949015 23 C 1.690052 8.364478 6.601938 4.428354 4.330528 24 C 2.555302 8.505836 6.069617 4.887230 4.829490 25 C 3.984871 9.724812 7.068444 6.342534 6.261031 26 C 4.674191 10.799362 8.418859 7.288948 7.175967 27 C 6.048753 11.969243 9.429443 8.624457 8.503445 28 C 6.750451 12.172620 9.283163 9.111496 9.006345 29 C 6.299909 11.236381 8.081221 8.380441 8.302902 30 C 4.993988 9.985015 6.883289 7.000251 6.938603 31 C 8.173001 13.478349 10.524960 10.534155 10.421674 32 H 8.281908 5.310187 5.160956 5.578156 6.049696 33 H 5.085796 5.648865 5.461334 2.696953 3.362093 34 H 4.721139 2.551192 4.517277 2.425970 1.986819 35 H 8.016621 2.593563 4.534792 6.083765 5.787701 36 H 3.753036 6.102641 2.208997 3.368145 3.633176 37 H 2.421020 9.124252 7.665422 5.199530 5.056579 38 H 4.384010 10.835702 8.799819 7.132098 7.007847 39 H 6.734831 12.824338 10.452370 9.407460 9.271517 40 H 7.131418 11.590213 8.212774 9.008863 8.943971 41 H 4.942083 9.313980 5.943851 6.566400 6.536924 42 H 4.922909 6.214562 2.327435 3.293059 4.054656 43 H 3.968054 6.627512 3.891376 2.490086 3.436593 6 7 8 9 10 6 N 0.000000 7 N 2.259058 0.000000 8 N 2.184281 1.351394 0.000000 9 N 7.974420 6.879038 6.040329 0.000000 10 N 15.541798 14.286089 13.536721 7.584294 0.000000 11 C 1.357510 1.316787 2.076760 7.940127 15.440283 12 C 1.315764 2.205701 1.345666 6.810285 14.351690 13 C 3.584025 2.421748 1.437812 4.703513 12.133332 14 C 4.255163 3.338894 2.455308 3.765424 11.340037 15 C 4.238832 3.165464 2.849662 4.616952 12.004314 16 C 4.108195 3.689567 3.427786 5.548006 12.853060 17 C 4.707684 4.247419 4.376304 6.592662 13.642731 18 C 5.415634 4.435743 4.862240 6.832538 13.612973 19 C 5.459032 3.961832 4.427995 6.114273 12.849282 20 C 4.904377 3.285437 3.448836 5.019306 12.063573 21 C 5.695825 4.534768 3.753685 2.374247 9.904367 22 C 6.711130 5.799141 4.863013 1.335828 8.877640 23 C 8.500437 7.970003 6.862317 2.299885 7.750570 24 C 8.871260 7.989278 7.030804 1.340654 6.842228 25 C 10.288752 9.284823 8.388584 2.432668 5.374178 26 C 11.309821 10.463013 9.482731 3.708866 4.818763 27 C 12.620556 11.673692 10.743537 4.846350 3.499142 28 C 13.000287 11.836959 11.030984 5.046268 2.586864 29 C 12.128725 10.814370 10.111312 4.202628 3.503086 30 C 10.761155 9.499695 8.763766 2.821336 4.821474 31 C 14.401257 13.182316 12.410044 6.442506 1.158718 32 H 2.145581 2.092183 3.114969 8.855551 16.307115 33 H 2.144345 3.227579 2.127810 6.642724 14.104945 34 H 3.952389 4.091139 3.570744 5.754517 13.085385 35 H 6.226164 5.333016 5.869400 7.741111 14.257541 36 H 6.175032 4.658855 4.145576 2.549082 9.697422 37 H 9.241419 8.880268 7.717139 3.332181 7.687869 38 H 11.177351 10.536530 9.463427 4.063952 5.616822 39 H 13.433209 12.585809 11.605118 5.807131 3.477492 40 H 12.605997 11.144334 10.552055 4.838507 3.483959 41 H 10.139803 8.737295 8.109663 2.454467 5.639452 42 H 4.200672 2.486263 2.045090 4.782476 11.975737 43 H 4.004791 3.236583 2.078591 4.666575 11.941981 11 12 13 14 15 11 C 0.000000 12 C 2.084437 0.000000 13 C 3.453467 2.515640 0.000000 14 C 4.237725 3.203302 1.543476 0.000000 15 C 3.952157 3.586316 2.540896 1.563297 0.000000 16 C 4.043193 3.696034 3.549631 2.561537 1.394291 17 C 4.429583 4.636979 4.679310 3.828358 2.392036 18 C 4.796921 5.408646 5.066557 4.355362 2.792459 19 C 4.665252 5.283157 4.387390 3.831262 2.395129 20 C 4.234387 4.445841 3.129584 2.573405 1.390431 21 C 5.580305 4.613977 2.510586 1.468524 2.417332 22 C 6.775532 5.533684 3.598685 2.560042 3.594717 23 C 8.821792 7.250453 5.670172 4.725814 5.816281 24 C 8.984309 7.651595 5.716981 4.780740 5.730661 25 C 10.335762 9.075549 7.033608 6.144004 6.998172 26 C 11.465530 10.062621 8.149834 7.277713 8.207140 27 C 12.719184 11.380240 9.382361 8.532078 9.396700 28 C 12.955132 11.800455 9.640578 8.811602 9.543918 29 C 11.972251 10.977194 8.722379 7.906697 8.531828 30 C 10.635142 9.606947 7.384514 6.537284 7.205951 31 C 14.322459 13.207100 11.011212 10.203709 10.894788 32 H 1.077018 3.123504 4.436190 5.183914 4.688830 33 H 3.141129 1.076057 2.845640 3.322474 4.000132 34 H 4.243376 3.474791 3.778441 2.786214 2.171969 35 H 5.570905 6.356619 6.137606 5.433727 3.870479 36 H 5.826134 5.203383 2.912030 2.183832 2.662874 37 H 9.667262 7.985405 6.581304 5.669854 6.774180 38 H 11.459804 9.910517 8.188086 7.323578 8.346711 39 H 13.599637 12.175480 10.260518 9.418782 10.327973 40 H 12.341191 11.502234 9.172454 8.397345 8.899927 41 H 9.906431 9.041945 6.746728 5.922039 6.466749 42 H 3.735410 3.332568 1.083584 2.172291 2.846591 43 H 4.123334 2.791412 1.088527 2.146697 3.470712 16 17 18 19 20 16 C 0.000000 17 C 1.383217 0.000000 18 C 2.426819 1.395005 0.000000 19 C 2.766457 2.370250 1.372861 0.000000 20 C 2.396520 2.732306 2.382478 1.360227 0.000000 21 C 3.540174 4.676338 4.974464 4.246737 2.979642 22 C 4.472480 5.646713 6.064585 5.451380 4.267679 23 C 6.403280 7.595958 8.191580 7.743786 6.631637 24 C 6.511701 7.599847 7.964660 7.351892 6.274554 25 C 7.810352 8.809211 9.052498 8.381429 7.380340 26 C 8.930971 9.965727 10.301845 9.698619 8.690049 27 C 10.150476 11.122278 11.366724 10.721591 9.768459 28 C 10.383722 11.254336 11.328004 10.592786 9.719229 29 C 9.443213 10.249900 10.209469 9.405238 8.572136 30 C 8.122277 8.986617 9.015269 8.227535 7.326579 31 C 11.740564 12.562993 12.574742 11.821484 10.999744 32 H 4.681335 4.777196 4.971352 4.923626 4.757696 33 H 4.033243 5.127073 6.056973 5.986679 5.063038 34 H 1.079101 2.123215 3.389754 3.843800 3.391025 35 H 3.388375 2.139210 1.084526 2.167361 3.379733 36 H 3.944283 4.863320 4.851976 3.891946 2.678764 37 H 7.254616 8.451212 9.125315 8.749270 7.655089 38 H 8.975648 10.078600 10.552799 10.035142 8.985248 39 H 11.031246 12.026944 12.331275 11.727420 10.763819 40 H 9.856152 10.565055 10.384216 9.518851 8.775201 41 H 7.454335 8.250911 8.166845 7.307647 6.443749 42 H 4.061337 5.011805 5.103532 4.177754 2.932276 43 H 4.392452 5.618053 6.104442 5.448474 4.159938 21 22 23 24 25 21 C 0.000000 22 C 1.382826 0.000000 23 C 3.793036 2.425034 0.000000 24 C 3.527407 2.222022 1.393115 0.000000 25 C 4.798575 3.597958 2.544308 1.468284 0.000000 26 C 6.015045 4.722032 3.012384 2.501617 1.397126 27 C 7.207964 5.974592 4.393094 3.767489 2.414540 28 C 7.398565 6.315926 5.202680 4.255387 2.787317 29 C 6.453385 5.531616 4.953052 3.747518 2.414461 30 C 5.091455 4.150596 3.779918 2.472142 1.397675 31 C 8.775956 7.728012 6.605695 5.683515 4.215463 32 H 6.484191 7.728418 9.833363 9.944573 11.271560 33 H 4.653200 5.332322 6.744773 7.321322 8.770746 34 H 3.867006 4.577248 6.213295 6.551019 7.915356 35 H 5.998909 7.045081 9.116406 8.856002 9.880022 36 H 1.080505 2.085884 4.455176 3.865677 4.915635 37 H 4.835817 3.483720 1.076972 2.223989 2.929049 38 H 6.196767 4.835504 2.706500 2.735156 2.157721 39 H 8.141766 6.862366 5.047390 4.641312 3.394985 40 H 6.931028 6.170197 5.894856 4.613006 3.395210 41 H 4.456860 3.756219 4.048092 2.657633 2.139977 42 H 2.695353 3.896862 6.108448 5.917590 7.108337 43 H 2.832606 3.576381 5.317500 5.502849 6.823006 26 27 28 29 30 26 C 0.000000 27 C 1.382035 0.000000 28 C 2.404001 1.397495 0.000000 29 C 2.783004 2.421319 1.397700 0.000000 30 C 2.410499 2.783389 2.404165 1.381727 0.000000 31 C 3.708797 2.445703 1.428147 2.448108 3.710288 32 H 12.435387 13.669025 13.850523 12.821030 11.501498 33 H 9.645815 10.994518 11.532419 10.818022 9.445471 34 H 8.921868 10.197364 10.571081 9.743374 8.401939 35 H 11.125210 12.142524 12.049059 10.913964 9.776243 36 H 6.239675 7.306168 7.292230 6.200653 4.906395 37 H 2.878591 4.208543 5.252183 5.286941 4.299242 38 H 1.080668 2.125146 3.377189 3.863581 3.396197 39 H 2.141969 1.080049 2.149793 3.398608 3.863415 40 H 3.863159 3.398522 2.149807 1.080178 2.141855 41 H 3.384334 3.863093 3.387746 2.141899 1.079801 42 H 8.305831 9.452760 9.564158 8.548771 7.265877 43 H 7.825882 9.078123 9.441942 8.634218 7.309166 31 32 33 34 35 31 C 0.000000 32 H 15.201164 0.000000 33 H 12.951886 4.152184 0.000000 34 H 11.955245 4.964257 3.560729 0.000000 35 H 13.251087 5.579644 7.024144 4.254082 0.000000 36 H 8.606781 6.629521 5.416630 4.505781 5.822568 37 H 6.582874 10.696238 7.375472 6.956317 10.033565 38 H 4.568866 12.464638 9.388458 8.837342 11.406329 39 H 2.663615 14.570591 11.724474 11.010610 13.108356 40 H 2.667043 13.135308 11.430800 10.256647 11.029526 41 H 4.586999 10.725032 8.990044 7.847413 8.914890 42 H 10.885326 4.574227 3.829846 4.517608 6.137536 43 H 10.816966 5.148439 2.784121 4.424754 7.181986 36 37 38 39 40 36 H 0.000000 37 H 5.529373 0.000000 38 H 6.592592 2.209887 0.000000 39 H 8.304804 4.652898 2.449317 0.000000 40 H 6.521679 6.307829 4.943704 4.288407 0.000000 41 H 4.095522 4.776711 4.284277 4.943136 2.476075 42 H 2.678931 7.081438 8.471548 10.381602 8.886859 43 H 3.385867 6.143142 7.773489 9.895098 9.165663 41 42 43 41 H 0.000000 42 H 6.528407 0.000000 43 H 6.793402 1.780319 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3366375 0.0584630 0.0557307 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.4822852140 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.4470392352 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-47478.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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 497. Iteration 1 A*A^-1 deviation from orthogonality is 1.95D-15 for 3362 2667. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3412. Iteration 1 A^-1*A deviation from orthogonality is 1.98D-15 for 2863 2670. Error on total polarization charges = 0.00602 SCF Done: E(RPW6B95D3) = -1756.79213802 A.U. after 5 cycles NFock= 5 Conv=0.47D-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 -0.000000572 -0.000000050 -0.000000079 2 9 -0.000001029 0.000001086 0.000000341 3 9 0.000000378 -0.000000156 -0.000000007 4 8 -0.000000875 -0.000000072 -0.000000278 5 1 -0.000000858 0.000000253 -0.000000113 6 7 -0.000001225 -0.000000495 -0.000000492 7 7 -0.000000512 -0.000000504 -0.000000353 8 7 -0.000000656 -0.000000589 -0.000000446 9 7 0.000000334 -0.000000139 0.000000140 10 7 0.000002019 0.000000134 0.000000523 11 6 -0.000001012 -0.000000525 -0.000000479 12 6 -0.000001288 -0.000000525 -0.000000555 13 6 -0.000000307 -0.000000563 -0.000000394 14 6 -0.000000428 -0.000000259 -0.000000102 15 6 -0.000000291 0.000000301 0.000000022 16 6 -0.000000688 0.000000466 0.000000167 17 6 -0.000000658 0.000000676 0.000000295 18 6 -0.000000267 0.000000779 0.000000271 19 6 0.000000301 0.000000794 0.000000462 20 6 0.000000217 0.000000144 0.000000199 21 6 -0.000000014 -0.000000095 0.000000072 22 6 -0.000000005 -0.000000067 -0.000000177 23 6 -0.000000280 0.000000001 -0.000000049 24 6 0.000000251 -0.000000018 -0.000000048 25 6 0.000000629 -0.000000009 0.000000126 26 6 0.000000517 0.000000014 0.000000116 27 6 0.000000899 0.000000040 0.000000196 28 6 0.000001345 0.000000080 0.000000330 29 6 0.000001433 0.000000039 0.000000346 30 6 0.000001068 0.000000040 0.000000291 31 6 0.000001746 0.000000070 0.000000322 32 1 -0.000000907 -0.000000437 -0.000000433 33 1 -0.000001402 -0.000000529 -0.000000596 34 1 -0.000001033 0.000000529 0.000000054 35 1 -0.000000181 0.000001145 0.000000501 36 1 0.000000379 -0.000000179 -0.000000011 37 1 -0.000000419 0.000000033 -0.000000137 38 1 0.000000173 -0.000000018 0.000000018 39 1 0.000000818 0.000000031 0.000000167 40 1 0.000001799 0.000000088 0.000000441 41 1 0.000001137 0.000000036 0.000000290 42 1 -0.000000025 -0.000000733 -0.000000378 43 1 -0.000000514 -0.000000815 -0.000000559 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002019 RMS 0.000000595 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000303 RMS 0.000000043 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= 1.64D-11 DEPred=-8.93D-12 R=-1.83D+00 Trust test=-1.83D+00 RLast= 1.11D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 0 0 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00118 0.00374 0.00562 0.00670 0.01092 Eigenvalues --- 0.01192 0.01448 0.01524 0.01620 0.01842 Eigenvalues --- 0.01854 0.01887 0.01987 0.02093 0.02122 Eigenvalues --- 0.02124 0.02156 0.02182 0.02189 0.02216 Eigenvalues --- 0.02229 0.02235 0.02254 0.02260 0.02309 Eigenvalues --- 0.02316 0.02379 0.02430 0.02508 0.02523 Eigenvalues --- 0.02589 0.03442 0.04340 0.05220 0.05444 Eigenvalues --- 0.05612 0.06220 0.06337 0.07063 0.07480 Eigenvalues --- 0.08066 0.08121 0.09301 0.12795 0.13340 Eigenvalues --- 0.15384 0.15740 0.15838 0.15917 0.15987 Eigenvalues --- 0.16002 0.16007 0.16011 0.16043 0.16127 Eigenvalues --- 0.16250 0.16658 0.19948 0.21680 0.22053 Eigenvalues --- 0.22840 0.23067 0.23343 0.23425 0.23656 Eigenvalues --- 0.23944 0.24360 0.24790 0.24909 0.24939 Eigenvalues --- 0.25208 0.25849 0.25875 0.26305 0.26692 Eigenvalues --- 0.27597 0.31336 0.33003 0.34352 0.34673 Eigenvalues --- 0.34937 0.35396 0.35500 0.35800 0.35862 Eigenvalues --- 0.35884 0.35951 0.35999 0.36098 0.36286 Eigenvalues --- 0.36454 0.36566 0.37041 0.38380 0.39857 Eigenvalues --- 0.40607 0.41202 0.41747 0.42306 0.43012 Eigenvalues --- 0.43751 0.44637 0.45067 0.46122 0.46270 Eigenvalues --- 0.46810 0.47257 0.47452 0.47828 0.49460 Eigenvalues --- 0.49959 0.51695 0.52344 0.52817 0.53536 Eigenvalues --- 0.53623 0.54434 0.54755 0.56347 0.57064 Eigenvalues --- 0.60987 0.67491 1.28703 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 190 189 188 187 186 185 184 183 182 181 RFO step: Lambda=-2.19124827D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.17850229D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004207 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34424 -0.00000 0.00000 0.00000 0.00000 3.34424 R2 3.19374 -0.00000 0.00000 -0.00000 -0.00000 3.19374 R3 2.53761 0.00000 0.00000 0.00000 0.00000 2.53761 R4 2.57882 -0.00000 0.00000 0.00000 0.00000 2.57882 R5 1.82276 -0.00000 0.00000 -0.00000 -0.00000 1.82276 R6 2.66387 -0.00000 0.00000 -0.00000 -0.00000 2.66387 R7 2.56532 0.00000 0.00000 -0.00000 -0.00000 2.56532 R8 2.48643 -0.00000 0.00000 -0.00000 -0.00000 2.48643 R9 2.55376 -0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48837 0.00000 0.00000 0.00000 0.00000 2.48837 R11 2.54294 -0.00000 0.00000 0.00000 0.00000 2.54294 R12 2.71707 -0.00000 0.00000 -0.00000 -0.00000 2.71707 R13 2.52435 0.00000 0.00000 0.00000 0.00000 2.52435 R14 2.53347 -0.00000 0.00000 -0.00000 -0.00000 2.53347 R15 2.18966 0.00000 0.00000 0.00000 0.00000 2.18966 R16 2.03527 0.00000 0.00000 -0.00000 -0.00000 2.03527 R17 2.03345 -0.00000 0.00000 -0.00000 -0.00000 2.03345 R18 2.91675 0.00000 0.00000 0.00000 0.00000 2.91675 R19 2.04768 -0.00000 0.00000 -0.00000 -0.00000 2.04768 R20 2.05702 -0.00000 0.00000 -0.00000 -0.00000 2.05702 R21 2.95420 0.00000 0.00000 0.00000 0.00000 2.95420 R22 2.77511 0.00000 0.00000 0.00000 0.00000 2.77511 R23 2.63483 0.00000 0.00000 -0.00000 -0.00000 2.63483 R24 2.62753 0.00000 0.00000 -0.00000 -0.00000 2.62753 R25 2.61390 0.00000 0.00000 0.00000 0.00000 2.61390 R26 2.03921 0.00000 0.00000 0.00000 0.00000 2.03921 R27 2.63618 0.00000 0.00000 0.00000 0.00000 2.63618 R28 2.59433 0.00000 0.00000 0.00000 0.00000 2.59433 R29 2.04946 0.00000 0.00000 0.00000 0.00000 2.04946 R30 2.57046 0.00000 0.00000 0.00000 0.00000 2.57046 R31 2.61316 -0.00000 0.00000 -0.00000 -0.00000 2.61316 R32 2.04186 -0.00000 0.00000 -0.00000 -0.00000 2.04186 R33 2.63261 -0.00000 0.00000 -0.00000 -0.00000 2.63261 R34 2.03518 -0.00000 0.00000 -0.00000 -0.00000 2.03518 R35 2.77465 -0.00000 0.00000 -0.00000 -0.00000 2.77465 R36 2.64018 -0.00000 0.00000 -0.00000 -0.00000 2.64018 R37 2.64122 -0.00000 0.00000 -0.00000 -0.00000 2.64122 R38 2.61167 -0.00000 0.00000 -0.00000 -0.00000 2.61167 R39 2.04217 -0.00000 0.00000 0.00000 0.00000 2.04217 R40 2.64088 -0.00000 0.00000 -0.00000 -0.00000 2.64088 R41 2.04100 -0.00000 0.00000 -0.00000 -0.00000 2.04100 R42 2.64127 -0.00000 0.00000 -0.00000 -0.00000 2.64127 R43 2.69881 -0.00000 0.00000 -0.00000 -0.00000 2.69881 R44 2.61109 -0.00000 0.00000 -0.00000 -0.00000 2.61109 R45 2.04124 -0.00000 0.00000 -0.00000 -0.00000 2.04124 R46 2.04053 -0.00000 0.00000 0.00000 0.00000 2.04053 A1 1.55286 -0.00000 0.00000 0.00000 0.00000 1.55286 A2 1.89948 -0.00000 0.00000 -0.00000 -0.00000 1.89948 A3 1.78828 -0.00000 0.00000 0.00000 0.00000 1.78828 A4 1.78391 -0.00000 0.00000 -0.00000 -0.00000 1.78391 A5 1.91521 0.00000 0.00000 0.00000 0.00000 1.91521 A6 2.10281 0.00000 0.00000 -0.00000 -0.00000 2.10281 A7 2.25650 -0.00000 0.00000 -0.00000 -0.00000 2.25650 A8 1.95894 0.00000 0.00000 -0.00000 -0.00000 1.95894 A9 2.01197 0.00000 0.00000 0.00000 0.00000 2.01197 A10 2.15007 0.00000 0.00000 0.00000 0.00000 2.15007 A11 2.12112 -0.00000 0.00000 -0.00000 -0.00000 2.12112 A12 1.92524 0.00000 0.00000 -0.00000 -0.00000 1.92524 A13 2.21875 -0.00000 0.00000 -0.00000 -0.00000 2.21875 A14 2.13919 -0.00000 0.00000 0.00000 0.00000 2.13919 A15 1.93450 -0.00000 0.00000 -0.00000 -0.00000 1.93450 A16 1.87756 0.00000 0.00000 0.00000 0.00000 1.87756 A17 1.91910 0.00000 0.00000 -0.00000 -0.00000 1.91910 A18 1.92570 0.00000 0.00000 -0.00000 -0.00000 1.92570 A19 1.88581 -0.00000 0.00000 -0.00000 -0.00000 1.88581 A20 1.92151 -0.00000 0.00000 0.00000 0.00000 1.92151 A21 1.83263 -0.00000 0.00000 -0.00000 -0.00000 1.83263 A22 1.94308 -0.00000 0.00000 -0.00000 -0.00000 1.94308 A23 1.95931 0.00000 0.00000 0.00000 0.00000 1.95931 A24 1.91532 0.00000 0.00000 -0.00000 -0.00000 1.91532 A25 1.97051 -0.00000 0.00000 -0.00000 -0.00000 1.97051 A26 1.84494 -0.00000 0.00000 0.00000 0.00000 1.84494 A27 2.09276 -0.00000 0.00000 -0.00000 -0.00000 2.09276 A28 2.11351 -0.00000 0.00000 0.00000 0.00000 2.11351 A29 2.07288 0.00000 0.00000 0.00000 0.00000 2.07288 A30 2.07531 0.00000 0.00000 -0.00000 -0.00000 2.07531 A31 2.13493 -0.00000 0.00000 0.00000 0.00000 2.13493 A32 2.07045 -0.00000 0.00000 -0.00000 -0.00000 2.07045 A33 2.06678 0.00000 0.00000 -0.00000 -0.00000 2.06678 A34 2.08972 0.00000 0.00000 0.00000 0.00000 2.08972 A35 2.12474 -0.00000 0.00000 0.00000 0.00000 2.12474 A36 2.05626 0.00000 0.00000 0.00000 0.00000 2.05626 A37 2.07205 -0.00000 0.00000 0.00000 0.00000 2.07205 A38 2.15264 -0.00000 0.00000 -0.00000 -0.00000 2.15264 A39 2.11738 -0.00000 0.00000 -0.00000 -0.00000 2.11738 A40 2.05698 0.00000 0.00000 0.00000 0.00000 2.05698 A41 2.11133 -0.00000 0.00000 -0.00000 -0.00000 2.11133 A42 2.11337 0.00000 0.00000 0.00000 0.00000 2.11337 A43 2.22921 0.00000 0.00000 0.00000 0.00000 2.22921 A44 2.04357 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.09162 A64 2.09527 0.00000 0.00000 0.00000 0.00000 2.09527 A65 2.09238 -0.00000 0.00000 -0.00000 -0.00000 2.09238 A66 2.09554 -0.00000 0.00000 -0.00000 -0.00000 2.09554 A67 2.09022 0.00000 0.00000 -0.00000 -0.00000 2.09022 A68 2.09117 -0.00000 0.00000 -0.00000 -0.00000 2.09117 A69 2.10179 0.00000 0.00000 0.00000 0.00000 2.10179 A70 2.10512 -0.00000 0.00000 -0.00000 -0.00000 2.10512 A71 2.07568 0.00000 0.00000 0.00000 0.00000 2.07568 A72 2.10239 0.00000 0.00000 0.00000 0.00000 2.10239 A73 3.14039 -0.00000 0.00000 -0.00000 -0.00000 3.14039 A74 3.14133 0.00000 0.00000 -0.00000 -0.00000 3.14133 D1 -0.00331 -0.00000 0.00000 -0.00000 -0.00000 -0.00331 D2 3.08612 -0.00000 0.00000 -0.00000 -0.00000 3.08612 D3 -0.00231 0.00000 0.00000 -0.00000 -0.00000 -0.00231 D4 3.13037 0.00000 0.00000 -0.00001 -0.00001 3.13036 D5 -2.86312 0.00000 0.00000 0.00000 0.00000 -2.86311 D6 -0.79163 0.00000 0.00000 0.00000 0.00000 -0.79163 D7 1.27285 0.00000 0.00000 0.00000 0.00000 1.27286 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0.00000 0.00000 0.00000 0.00822 D27 -3.08352 0.00000 0.00000 0.00000 0.00000 -3.08352 D28 -0.01022 -0.00000 0.00000 -0.00000 -0.00000 -0.01022 D29 -3.14069 -0.00000 0.00000 0.00000 0.00000 -3.14069 D30 1.21083 -0.00000 0.00000 -0.00000 -0.00000 1.21083 D31 -0.87924 -0.00000 0.00000 -0.00000 -0.00000 -0.87924 D32 -2.93236 0.00000 0.00000 -0.00000 -0.00000 -2.93236 D33 -2.99446 -0.00000 0.00000 -0.00000 -0.00000 -2.99446 D34 1.19865 0.00000 0.00000 -0.00000 -0.00000 1.19865 D35 -0.85447 0.00000 0.00000 -0.00000 -0.00000 -0.85447 D36 -0.89297 -0.00000 0.00000 -0.00000 -0.00000 -0.89297 D37 -2.98304 0.00000 0.00000 -0.00000 -0.00000 -2.98305 D38 1.24702 0.00000 0.00000 -0.00000 -0.00000 1.24702 D39 -0.07081 0.00000 0.00000 -0.00000 -0.00000 -0.07081 D40 -3.11477 0.00000 0.00000 -0.00000 -0.00000 -3.11477 D41 1.95042 -0.00000 0.00000 -0.00000 -0.00000 1.95042 D42 -1.09354 -0.00000 0.00000 -0.00000 -0.00000 -1.09354 D43 -2.20288 -0.00000 0.00000 -0.00000 -0.00000 -2.20289 D44 1.03634 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0.00000 -3.13602 D63 -3.10264 -0.00000 0.00000 -0.00000 -0.00000 -3.10264 D64 0.10829 0.00000 0.00000 -0.00000 -0.00000 0.10828 D65 0.10687 -0.00000 0.00000 -0.00000 -0.00000 0.10687 D66 -2.96539 -0.00000 0.00000 -0.00000 -0.00000 -2.96539 D67 -0.04617 0.00000 0.00000 0.00000 0.00000 -0.04617 D68 3.02264 0.00000 0.00000 0.00000 0.00000 3.02264 D69 3.03001 0.00000 0.00000 0.00000 0.00000 3.03001 D70 -0.05150 -0.00000 0.00000 0.00000 0.00000 -0.05150 D71 0.09394 0.00000 0.00000 0.00000 0.00000 0.09394 D72 -3.10423 0.00000 0.00000 -0.00000 -0.00000 -3.10423 D73 -3.07043 0.00000 0.00000 0.00000 0.00000 -3.07043 D74 0.01459 0.00000 0.00000 -0.00000 -0.00000 0.01459 D75 0.00762 -0.00000 0.00000 0.00000 0.00000 0.00763 D76 3.13738 -0.00000 0.00000 -0.00000 -0.00000 3.13737 D77 -3.12422 -0.00000 0.00000 0.00001 0.00001 -3.12421 D78 0.00554 0.00000 0.00000 0.00000 0.00000 0.00554 D79 -3.06111 0.00000 0.00000 0.00007 0.00007 -3.06104 D80 0.08034 0.00000 0.00000 0.00007 0.00007 0.08040 D81 0.09292 0.00000 0.00000 0.00007 0.00007 0.09299 D82 -3.04883 0.00000 0.00000 0.00007 0.00007 -3.04876 D83 -3.13844 -0.00000 0.00000 0.00000 0.00000 -3.13844 D84 0.01037 0.00000 0.00000 0.00001 0.00001 0.01038 D85 0.00330 -0.00000 0.00000 0.00000 0.00000 0.00331 D86 -3.13107 0.00000 0.00000 0.00001 0.00001 -3.13106 D87 3.13867 -0.00000 0.00000 -0.00000 -0.00000 3.13867 D88 -0.00176 0.00000 0.00000 -0.00000 -0.00000 -0.00176 D89 -0.00307 -0.00000 0.00000 -0.00000 -0.00000 -0.00307 D90 3.13969 0.00000 0.00000 -0.00000 -0.00000 3.13968 D91 -0.00119 0.00000 0.00000 -0.00000 -0.00000 -0.00119 D92 -3.14033 0.00000 0.00000 0.00000 0.00000 -3.14033 D93 3.13331 -0.00000 0.00000 -0.00001 -0.00001 3.13330 D94 -0.00582 -0.00000 0.00000 -0.00000 -0.00000 -0.00583 D95 -0.00119 -0.00000 0.00000 -0.00000 -0.00000 -0.00119 D96 3.14154 -0.00000 0.00000 -0.00000 -0.00000 3.14154 D97 3.13796 -0.00000 0.00000 -0.00000 -0.00000 3.13796 D98 -0.00250 -0.00000 0.00000 -0.00000 -0.00000 -0.00250 D99 0.00142 -0.00000 0.00000 0.00000 0.00000 0.00142 D100 -3.14100 -0.00000 0.00000 0.00000 0.00000 -3.14100 D101 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D102 -0.00054 -0.00000 0.00000 -0.00000 -0.00000 -0.00054 D103 0.00073 0.00000 0.00000 0.00000 0.00000 0.00073 D104 3.14114 -0.00000 0.00000 0.00000 0.00000 3.14114 D105 -3.14003 0.00000 0.00000 0.00000 0.00000 -3.14003 D106 0.00038 -0.00000 0.00000 0.00000 0.00000 0.00038 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 0.000042 0.000004 NO Predicted change in Energy=-1.381873D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230413 5.330083 7.763596 2 9 0 -0.203578 7.355446 1.467813 3 9 0 3.054943 10.102380 4.835544 4 8 0 2.795736 5.892481 5.092399 5 1 0 1.848575 5.713665 5.056485 6 7 0 4.825371 6.250004 1.486283 7 7 0 4.794782 8.246438 2.543004 8 7 0 4.713262 7.233234 3.433531 9 7 0 1.924306 7.702738 8.770838 10 7 0 -0.168175 9.200034 15.905343 11 6 0 4.864257 7.603931 1.395709 12 6 0 4.719664 6.055145 2.783238 13 6 0 4.478085 7.503261 4.826040 14 6 0 2.992690 7.285279 5.184377 15 6 0 2.086297 8.055943 4.170264 16 6 0 1.291248 7.347101 3.270548 17 6 0 0.557318 8.048045 2.330700 18 6 0 0.529611 9.442655 2.312419 19 6 0 1.357729 10.111263 3.179560 20 6 0 2.141008 9.441476 4.067298 21 6 0 2.641612 7.810410 6.510102 22 6 0 2.259314 7.094468 7.629692 23 6 0 1.765541 5.490817 9.380487 24 6 0 1.654978 6.829082 9.751420 25 6 0 1.266451 7.316553 11.080809 26 6 0 1.070492 6.442320 12.152851 27 6 0 0.701270 6.922708 13.394995 28 6 0 0.523252 8.296110 13.582260 29 6 0 0.719681 9.179043 12.516703 30 6 0 1.088475 8.688655 11.278688 31 6 0 0.141666 8.795876 14.864534 32 1 0 4.952243 8.129947 0.460010 33 1 0 4.647774 5.110987 3.294408 34 1 0 1.281007 6.268630 3.235133 35 1 0 -0.185308 9.941279 1.667080 36 1 0 2.660968 8.883475 6.635187 37 1 0 1.585615 4.618595 9.986064 38 1 0 1.211470 5.378271 12.027275 39 1 0 0.551866 6.243780 14.221580 40 1 0 0.581572 10.239926 12.665826 41 1 0 1.242795 9.360571 10.447613 42 1 0 4.763428 8.531812 5.012636 43 1 0 5.075296 6.832084 5.440656 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.047218 0.000000 3 F 5.659342 5.431870 0.000000 4 O 2.787683 4.926842 4.225684 0.000000 5 H 2.760686 4.448072 4.556857 0.964561 0.000000 6 N 6.854540 5.149045 5.403032 4.153469 4.679242 7 N 6.506588 5.189750 3.424514 4.004586 4.627381 8 N 5.341908 5.296630 3.598285 2.868164 3.626223 9 N 2.595714 7.614636 4.745857 4.191341 4.214091 10 N 9.328332 14.554931 11.564738 11.689501 11.572371 11 C 7.256549 5.074435 4.620425 4.568736 5.105753 12 C 5.614807 5.259223 4.833566 3.010013 3.677963 13 C 4.289985 5.763463 2.963248 2.344325 3.189056 14 C 3.325091 4.902439 2.839298 1.409658 1.948159 15 C 4.512551 3.610743 2.359825 2.456462 2.515584 16 C 5.013768 2.341886 3.626484 2.774625 2.483606 17 C 6.301026 1.342844 4.090558 4.157397 3.813998 18 C 7.037138 2.367988 3.630247 5.046518 4.814035 19 C 6.680916 3.600317 2.371265 4.850251 4.806520 20 C 5.529391 4.075037 1.364650 3.751648 3.867891 21 C 2.809333 5.807476 2.868469 2.389997 2.671750 22 C 1.769695 6.640986 4.181844 2.858387 2.949020 23 C 1.690052 8.364489 6.601937 4.428356 4.330537 24 C 2.555302 8.505847 6.069614 4.887231 4.829498 25 C 3.984870 9.724823 7.068442 6.342535 6.261038 26 C 4.674190 10.799403 8.418852 7.288949 7.175986 27 C 6.048751 11.969281 9.429438 8.624458 8.503461 28 C 6.750449 12.172631 9.283163 9.111496 9.006350 29 C 6.299908 11.236365 8.081226 8.380441 8.302897 30 C 4.993987 9.984995 6.883293 7.000251 6.938597 31 C 8.172999 13.478360 10.524960 10.534156 10.421679 32 H 8.281906 5.310179 5.160963 5.578154 6.049690 33 H 5.085792 5.648864 5.461337 2.696952 3.362090 34 H 4.721146 2.551192 4.517277 2.425969 1.986817 35 H 8.016629 2.593563 4.534792 6.083765 5.787699 36 H 3.753036 6.102643 2.208996 3.368145 3.633177 37 H 2.421021 9.124262 7.665421 5.199533 5.056588 38 H 4.384008 10.835766 8.799807 7.132098 7.007875 39 H 6.734829 12.824394 10.452362 9.407461 9.271540 40 H 7.131416 11.590176 8.212783 9.008863 8.943959 41 H 4.942082 9.313932 5.943861 6.566399 6.536907 42 H 4.922907 6.214560 2.327438 3.293059 4.054656 43 H 3.968049 6.627511 3.891377 2.490086 3.436593 6 7 8 9 10 6 N 0.000000 7 N 2.259058 0.000000 8 N 2.184281 1.351394 0.000000 9 N 7.974418 6.879037 6.040327 0.000000 10 N 15.541797 14.286091 13.536721 7.584295 0.000000 11 C 1.357510 1.316787 2.076760 7.940126 15.440284 12 C 1.315764 2.205701 1.345666 6.810282 14.351688 13 C 3.584025 2.421747 1.437812 4.703511 12.133331 14 C 4.255163 3.338894 2.455308 3.765424 11.340038 15 C 4.238832 3.165463 2.849662 4.616955 12.004318 16 C 4.108192 3.689563 3.427784 5.548011 12.853066 17 C 4.707682 4.247415 4.376302 6.592668 13.642740 18 C 5.415633 4.435740 4.862239 6.832544 13.612984 19 C 5.459034 3.961832 4.427996 6.114278 12.849290 20 C 4.904380 3.285439 3.448838 5.019308 12.063578 21 C 5.695825 4.534769 3.753685 2.374247 9.904368 22 C 6.711128 5.799140 4.863011 1.335828 8.877641 23 C 8.500433 7.970001 6.862314 2.299885 7.750567 24 C 8.871257 7.989276 7.030801 1.340654 6.842227 25 C 10.288749 9.284821 8.388581 2.432668 5.374177 26 C 11.309809 10.462999 9.482714 3.708863 4.818763 27 C 12.620545 11.673681 10.743523 4.846349 3.499141 28 C 13.000285 11.836959 11.030983 5.046268 2.586864 29 C 12.128731 10.814383 10.111324 4.202631 3.503085 30 C 10.761162 9.499708 8.763779 2.821340 4.821474 31 C 14.401255 13.182317 12.410043 6.442507 1.158718 32 H 2.145581 2.092183 3.114969 8.855550 16.307117 33 H 2.144345 3.227579 2.127810 6.642721 14.104940 34 H 3.952383 4.091134 3.570741 5.754523 13.085392 35 H 6.226162 5.333013 5.869398 7.741119 14.257555 36 H 6.175032 4.658856 4.145577 2.549081 9.697425 37 H 9.241417 8.880267 7.717137 3.332180 7.687862 38 H 11.177330 10.536503 9.463396 4.063947 5.616822 39 H 13.433193 12.585790 11.605095 5.807128 3.477492 40 H 12.606010 11.144355 10.552077 4.838511 3.483958 41 H 10.139818 8.737320 8.109689 2.454474 5.639452 42 H 4.200672 2.486263 2.045090 4.782474 11.975737 43 H 4.004790 3.236583 2.078591 4.666571 11.941978 11 12 13 14 15 11 C 0.000000 12 C 2.084437 0.000000 13 C 3.453467 2.515639 0.000000 14 C 4.237724 3.203301 1.543477 0.000000 15 C 3.952156 3.586315 2.540896 1.563297 0.000000 16 C 4.043188 3.696032 3.549630 2.561537 1.394291 17 C 4.429579 4.636978 4.679309 3.828358 2.392036 18 C 4.796918 5.408645 5.066556 4.355362 2.792459 19 C 4.665252 5.283159 4.387390 3.831263 2.395129 20 C 4.234389 4.445842 3.129584 2.573406 1.390430 21 C 5.580304 4.613975 2.510585 1.468524 2.417334 22 C 6.775531 5.533682 3.598683 2.560042 3.594720 23 C 8.821789 7.250448 5.670169 4.725815 5.816285 24 C 8.984306 7.651591 5.716977 4.780739 5.730665 25 C 10.335760 9.075545 7.033604 6.144004 6.998176 26 C 11.465518 10.062605 8.149813 7.277710 8.207152 27 C 12.719174 11.380227 9.382344 8.532076 9.396711 28 C 12.955132 11.800452 9.640576 8.811602 9.543922 29 C 11.972260 10.977202 8.722394 7.906701 8.531825 30 C 10.635151 9.606955 7.384530 6.537287 7.205946 31 C 14.322460 13.207097 11.011211 10.203710 10.894793 32 H 1.077018 3.123504 4.436190 5.183913 4.688828 33 H 3.141129 1.076057 2.845640 3.322474 4.000132 34 H 4.243369 3.474787 3.778440 2.786214 2.171969 35 H 5.570901 6.356617 6.137605 5.433727 3.870479 36 H 5.826135 5.203383 2.912030 2.183831 2.662875 37 H 9.667260 7.985402 6.581302 5.669855 6.774184 38 H 11.459782 9.910490 8.188049 7.323570 8.346728 39 H 13.599621 12.175459 10.260491 9.418778 10.327989 40 H 12.341207 11.502250 9.172480 8.397351 8.899918 41 H 9.906449 9.041964 6.746762 5.922046 6.466735 42 H 3.735411 3.332568 1.083584 2.172291 2.846590 43 H 4.123334 2.791412 1.088527 2.146697 3.470712 16 17 18 19 20 16 C 0.000000 17 C 1.383218 0.000000 18 C 2.426819 1.395005 0.000000 19 C 2.766457 2.370251 1.372861 0.000000 20 C 2.396520 2.732307 2.382478 1.360228 0.000000 21 C 3.540176 4.676340 4.974466 4.246739 2.979643 22 C 4.472484 5.646718 6.064590 5.451383 4.267680 23 C 6.403288 7.595967 8.191589 7.743792 6.631640 24 C 6.511708 7.599856 7.964668 7.351898 6.274557 25 C 7.810360 8.809220 9.052508 8.381435 7.380344 26 C 8.930995 9.965760 10.301877 9.698639 8.690058 27 C 10.150498 11.122309 11.366754 10.721611 9.768468 28 C 10.383729 11.254346 11.328014 10.592794 9.719233 29 C 9.443203 10.249887 10.209458 9.405231 8.572134 30 C 8.122265 8.986602 9.015255 8.227526 7.326576 31 C 11.740571 12.563003 12.574753 11.821492 10.999749 32 H 4.681330 4.777191 4.971348 4.923627 4.757697 33 H 4.033242 5.127073 6.056973 5.986681 5.063040 34 H 1.079101 2.123215 3.389754 3.843800 3.391025 35 H 3.388375 2.139210 1.084526 2.167361 3.379733 36 H 3.944284 4.863322 4.851978 3.891947 2.678764 37 H 7.254623 8.451220 9.125323 8.749276 7.655092 38 H 8.975685 10.078650 10.552847 10.035171 8.985261 39 H 11.031279 12.026988 12.331318 11.727448 10.763832 40 H 9.856131 10.565026 10.384189 9.518835 8.775195 41 H 7.454306 8.250872 8.166808 7.307622 6.443737 42 H 4.061335 5.011804 5.103530 4.177753 2.932276 43 H 4.392451 5.618052 6.104441 5.448474 4.159938 21 22 23 24 25 21 C 0.000000 22 C 1.382826 0.000000 23 C 3.793036 2.425034 0.000000 24 C 3.527406 2.222022 1.393115 0.000000 25 C 4.798575 3.597958 2.544307 1.468283 0.000000 26 C 6.015040 4.722030 3.012384 2.501616 1.397126 27 C 7.207961 5.974590 4.393093 3.767488 2.414540 28 C 7.398565 6.315926 5.202677 4.255386 2.787317 29 C 6.453390 5.531619 4.953049 3.747518 2.414461 30 C 5.091460 4.150599 3.779915 2.472142 1.397675 31 C 8.775957 7.728012 6.605692 5.683514 4.215462 32 H 6.484191 7.728417 9.833361 9.944572 11.271559 33 H 4.653198 5.332319 6.744768 7.321317 8.770741 34 H 3.867008 4.577253 6.213303 6.551027 7.915364 35 H 5.998912 7.045088 9.116417 8.856013 9.880035 36 H 1.080505 2.085884 4.455175 3.865676 4.915635 37 H 4.835817 3.483720 1.076972 2.223988 2.929046 38 H 6.196758 4.835499 2.706502 2.735154 2.157721 39 H 8.141761 6.862364 5.047390 4.641311 3.394985 40 H 6.931036 6.170200 5.894852 4.613006 3.395210 41 H 4.456869 3.756224 4.048088 2.657633 2.139977 42 H 2.695353 3.896861 6.108444 5.917585 7.108334 43 H 2.832605 3.576377 5.317494 5.502842 6.823000 26 27 28 29 30 26 C 0.000000 27 C 1.382035 0.000000 28 C 2.404001 1.397495 0.000000 29 C 2.783004 2.421319 1.397700 0.000000 30 C 2.410499 2.783389 2.404165 1.381727 0.000000 31 C 3.708796 2.445703 1.428146 2.448107 3.710288 32 H 12.435378 13.669018 13.850524 12.821039 11.501507 33 H 9.645798 10.994503 11.532414 10.818028 9.445478 34 H 8.921894 10.197388 10.571088 9.743364 8.401927 35 H 11.125249 12.142562 12.049073 10.913952 9.776227 36 H 6.239669 7.306164 7.292232 6.200660 4.906403 37 H 2.878592 4.208541 5.252177 5.286934 4.299235 38 H 1.080668 2.125146 3.377189 3.863582 3.396197 39 H 2.141969 1.080049 2.149792 3.398608 3.863415 40 H 3.863159 3.398522 2.149807 1.080178 2.141855 41 H 3.384334 3.863093 3.387746 2.141900 1.079801 42 H 8.305806 9.452740 9.564156 8.548790 7.265899 43 H 7.825850 9.078096 9.441937 8.634236 7.309187 31 32 33 34 35 31 C 0.000000 32 H 15.201166 0.000000 33 H 12.951882 4.152184 0.000000 34 H 11.955252 4.964250 3.560726 0.000000 35 H 13.251101 5.579639 7.024144 4.254083 0.000000 36 H 8.606783 6.629522 5.416629 4.505782 5.822571 37 H 6.582867 10.696237 7.375468 6.956326 10.033575 38 H 4.568867 12.464619 9.388429 8.837383 11.406388 39 H 2.663615 14.570579 11.724452 11.010644 13.108410 40 H 2.667043 13.135324 11.430813 10.256626 11.029493 41 H 4.586999 10.725048 8.990061 7.847384 8.914846 42 H 10.885325 4.574227 3.829846 4.517606 6.137535 43 H 10.816962 5.148439 2.784121 4.424753 7.181986 36 37 38 39 40 36 H 0.000000 37 H 5.529373 0.000000 38 H 6.592580 2.209895 0.000000 39 H 8.304797 4.652898 2.449318 0.000000 40 H 6.521691 6.307820 4.943704 4.288407 0.000000 41 H 4.095538 4.776703 4.284276 4.943136 2.476075 42 H 2.678932 7.081437 8.471504 10.381570 8.886894 43 H 3.385865 6.143138 7.773434 9.895057 9.165698 41 42 43 41 H 0.000000 42 H 6.528451 0.000000 43 H 6.793447 1.780319 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3366379 0.0584630 0.0557306 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.4821711253 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.4469251450 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-47478.chk" B after Tr= -0.000060 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= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1741. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1897 42. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1741. Iteration 1 A^-1*A deviation from orthogonality is 2.50D-15 for 3141 3020. Error on total polarization charges = 0.00602 SCF Done: E(RPW6B95D3) = -1756.79213802 A.U. after 6 cycles NFock= 6 Conv=0.16D-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 -0.000000603 -0.000000080 -0.000000192 2 9 -0.000000980 0.000001125 0.000000383 3 9 0.000000473 -0.000000168 0.000000013 4 8 -0.000000851 -0.000000104 -0.000000149 5 1 -0.000000917 0.000000212 -0.000000029 6 7 -0.000001479 -0.000000463 -0.000000582 7 7 -0.000000535 -0.000000568 -0.000000422 8 7 -0.000000768 -0.000000589 -0.000000460 9 7 0.000000364 -0.000000048 -0.000000030 10 7 0.000002023 0.000000134 0.000000500 11 6 -0.000000809 -0.000000450 -0.000000452 12 6 -0.000001043 -0.000000523 -0.000000501 13 6 -0.000000421 -0.000000608 -0.000000381 14 6 -0.000000384 -0.000000066 -0.000000166 15 6 -0.000000302 0.000000142 0.000000109 16 6 -0.000000666 0.000000573 0.000000102 17 6 -0.000000621 0.000000839 0.000000298 18 6 -0.000000190 0.000000776 0.000000433 19 6 0.000000144 0.000000595 0.000000246 20 6 0.000000109 0.000000154 0.000000151 21 6 -0.000000012 -0.000000164 -0.000000124 22 6 -0.000000044 -0.000000061 0.000000035 23 6 -0.000000203 -0.000000045 -0.000000159 24 6 0.000000232 -0.000000020 0.000000090 25 6 0.000000603 0.000000018 0.000000121 26 6 0.000000524 -0.000000022 0.000000098 27 6 0.000000850 0.000000093 0.000000231 28 6 0.000001343 0.000000063 0.000000333 29 6 0.000001445 0.000000067 0.000000410 30 6 0.000001086 0.000000040 0.000000250 31 6 0.000001743 0.000000072 0.000000372 32 1 -0.000000920 -0.000000450 -0.000000443 33 1 -0.000001389 -0.000000544 -0.000000581 34 1 -0.000001047 0.000000530 0.000000059 35 1 -0.000000134 0.000001099 0.000000560 36 1 0.000000353 -0.000000140 0.000000005 37 1 -0.000000423 -0.000000050 -0.000000099 38 1 0.000000152 -0.000000059 0.000000008 39 1 0.000000804 0.000000012 0.000000169 40 1 0.000001816 0.000000106 0.000000439 41 1 0.000001166 0.000000059 0.000000268 42 1 -0.000000018 -0.000000665 -0.000000375 43 1 -0.000000471 -0.000000822 -0.000000537 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002023 RMS 0.000000594 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000155 RMS 0.000000031 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= -2.00D-11 DEPred=-1.38D-11 R= 1.45D+00 Trust test= 1.45D+00 RLast= 1.39D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 0 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 Eigenvalues --- 0.00118 0.00374 0.00562 0.00670 0.01092 Eigenvalues --- 0.01192 0.01448 0.01524 0.01620 0.01842 Eigenvalues --- 0.01854 0.01887 0.01987 0.02093 0.02122 Eigenvalues --- 0.02124 0.02156 0.02182 0.02189 0.02216 Eigenvalues --- 0.02229 0.02235 0.02254 0.02260 0.02309 Eigenvalues --- 0.02316 0.02379 0.02430 0.02508 0.02523 Eigenvalues --- 0.02589 0.03442 0.04340 0.05220 0.05444 Eigenvalues --- 0.05612 0.06220 0.06337 0.07063 0.07480 Eigenvalues --- 0.08066 0.08121 0.09301 0.12795 0.13340 Eigenvalues --- 0.15384 0.15740 0.15838 0.15917 0.15987 Eigenvalues --- 0.16002 0.16007 0.16011 0.16043 0.16127 Eigenvalues --- 0.16250 0.16658 0.19948 0.21680 0.22053 Eigenvalues --- 0.22840 0.23067 0.23343 0.23425 0.23656 Eigenvalues --- 0.23944 0.24360 0.24790 0.24909 0.24939 Eigenvalues --- 0.25208 0.25849 0.25875 0.26305 0.26692 Eigenvalues --- 0.27597 0.31336 0.33003 0.34352 0.34673 Eigenvalues --- 0.34937 0.35396 0.35500 0.35800 0.35862 Eigenvalues --- 0.35884 0.35951 0.35999 0.36098 0.36286 Eigenvalues --- 0.36454 0.36566 0.37041 0.38380 0.39857 Eigenvalues --- 0.40607 0.41202 0.41747 0.42306 0.43012 Eigenvalues --- 0.43751 0.44637 0.45067 0.46122 0.46270 Eigenvalues --- 0.46810 0.47257 0.47452 0.47828 0.49460 Eigenvalues --- 0.49959 0.51695 0.52344 0.52817 0.53536 Eigenvalues --- 0.53623 0.54434 0.54755 0.56347 0.57064 Eigenvalues --- 0.60987 0.67491 1.28703 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 191 190 189 188 187 186 185 184 183 182 RFO step: Lambda=-8.67156752D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.17850229D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001785 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34424 -0.00000 0.00000 -0.00000 -0.00000 3.34424 R2 3.19374 -0.00000 0.00000 -0.00000 -0.00000 3.19374 R3 2.53761 -0.00000 0.00000 -0.00000 -0.00000 2.53761 R4 2.57882 -0.00000 0.00000 0.00000 0.00000 2.57882 R5 1.82276 0.00000 0.00000 0.00000 0.00000 1.82276 R6 2.66387 0.00000 0.00000 0.00000 0.00000 2.66387 R7 2.56532 0.00000 0.00000 0.00000 0.00000 2.56532 R8 2.48643 0.00000 0.00000 0.00000 0.00000 2.48643 R9 2.55376 0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48837 -0.00000 0.00000 -0.00000 -0.00000 2.48837 R11 2.54294 -0.00000 0.00000 -0.00000 -0.00000 2.54294 R12 2.71707 0.00000 0.00000 0.00000 0.00000 2.71707 R13 2.52435 -0.00000 0.00000 -0.00000 -0.00000 2.52435 R14 2.53347 0.00000 0.00000 0.00000 0.00000 2.53347 R15 2.18966 0.00000 0.00000 -0.00000 -0.00000 2.18966 R16 2.03527 0.00000 0.00000 0.00000 0.00000 2.03527 R17 2.03345 0.00000 0.00000 0.00000 0.00000 2.03345 R18 2.91675 0.00000 0.00000 -0.00000 -0.00000 2.91675 R19 2.04768 0.00000 0.00000 0.00000 0.00000 2.04768 R20 2.05702 0.00000 0.00000 0.00000 0.00000 2.05702 R21 2.95420 -0.00000 0.00000 -0.00000 -0.00000 2.95420 R22 2.77511 -0.00000 0.00000 -0.00000 -0.00000 2.77511 R23 2.63483 -0.00000 0.00000 -0.00000 -0.00000 2.63483 R24 2.62753 -0.00000 0.00000 0.00000 0.00000 2.62753 R25 2.61390 -0.00000 0.00000 -0.00000 -0.00000 2.61390 R26 2.03921 -0.00000 0.00000 0.00000 0.00000 2.03921 R27 2.63618 -0.00000 0.00000 -0.00000 -0.00000 2.63618 R28 2.59433 -0.00000 0.00000 0.00000 0.00000 2.59433 R29 2.04946 -0.00000 0.00000 0.00000 0.00000 2.04946 R30 2.57046 0.00000 0.00000 0.00000 0.00000 2.57046 R31 2.61316 -0.00000 0.00000 0.00000 0.00000 2.61316 R32 2.04186 -0.00000 0.00000 0.00000 0.00000 2.04186 R33 2.63261 0.00000 0.00000 0.00000 0.00000 2.63261 R34 2.03518 0.00000 0.00000 0.00000 0.00000 2.03518 R35 2.77465 0.00000 0.00000 0.00000 0.00000 2.77465 R36 2.64018 0.00000 0.00000 0.00000 0.00000 2.64018 R37 2.64122 0.00000 0.00000 0.00000 0.00000 2.64122 R38 2.61167 0.00000 0.00000 0.00000 0.00000 2.61167 R39 2.04217 0.00000 0.00000 -0.00000 -0.00000 2.04217 R40 2.64088 -0.00000 0.00000 -0.00000 -0.00000 2.64088 R41 2.04100 -0.00000 0.00000 -0.00000 -0.00000 2.04100 R42 2.64127 -0.00000 0.00000 -0.00000 -0.00000 2.64127 R43 2.69881 -0.00000 0.00000 -0.00000 -0.00000 2.69881 R44 2.61109 0.00000 0.00000 0.00000 0.00000 2.61109 R45 2.04124 -0.00000 0.00000 -0.00000 -0.00000 2.04124 R46 2.04053 0.00000 0.00000 -0.00000 -0.00000 2.04053 A1 1.55286 -0.00000 0.00000 -0.00000 -0.00000 1.55286 A2 1.89948 0.00000 0.00000 0.00000 0.00000 1.89948 A3 1.78828 0.00000 0.00000 -0.00000 -0.00000 1.78828 A4 1.78391 0.00000 0.00000 0.00000 0.00000 1.78391 A5 1.91521 -0.00000 0.00000 -0.00000 -0.00000 1.91521 A6 2.10281 -0.00000 0.00000 -0.00000 -0.00000 2.10281 A7 2.25650 0.00000 0.00000 0.00000 0.00000 2.25650 A8 1.95894 -0.00000 0.00000 0.00000 0.00000 1.95894 A9 2.01197 -0.00000 0.00000 -0.00000 -0.00000 2.01197 A10 2.15007 0.00000 0.00000 -0.00000 -0.00000 2.15007 A11 2.12112 0.00000 0.00000 0.00000 0.00000 2.12112 A12 1.92524 0.00000 0.00000 0.00000 0.00000 1.92524 A13 2.21875 0.00000 0.00000 0.00000 0.00000 2.21875 A14 2.13919 -0.00000 0.00000 -0.00000 -0.00000 2.13919 A15 1.93450 0.00000 0.00000 0.00000 0.00000 1.93450 A16 1.87756 -0.00000 0.00000 -0.00000 -0.00000 1.87756 A17 1.91910 -0.00000 0.00000 0.00000 0.00000 1.91910 A18 1.92570 -0.00000 0.00000 -0.00000 -0.00000 1.92570 A19 1.88581 -0.00000 0.00000 0.00000 0.00000 1.88581 A20 1.92151 0.00000 0.00000 -0.00000 -0.00000 1.92151 A21 1.83263 0.00000 0.00000 0.00000 0.00000 1.83263 A22 1.94308 0.00000 0.00000 0.00000 0.00000 1.94308 A23 1.95931 -0.00000 0.00000 -0.00000 -0.00000 1.95931 A24 1.91532 -0.00000 0.00000 0.00000 0.00000 1.91532 A25 1.97051 0.00000 0.00000 0.00000 0.00000 1.97051 A26 1.84494 0.00000 0.00000 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2.01020 0.00000 0.00000 0.00000 0.00000 2.01020 A46 1.96628 0.00000 0.00000 0.00000 0.00000 1.96628 A47 2.19193 -0.00000 0.00000 -0.00000 -0.00000 2.19193 A48 2.12377 0.00000 0.00000 0.00000 0.00000 2.12377 A49 1.94757 0.00000 0.00000 0.00000 0.00000 1.94758 A50 2.10236 -0.00000 0.00000 -0.00000 -0.00000 2.10236 A51 2.23321 0.00000 0.00000 0.00000 0.00000 2.23321 A52 1.99908 -0.00000 0.00000 -0.00000 -0.00000 1.99908 A53 2.09328 -0.00000 0.00000 -0.00000 -0.00000 2.09328 A54 2.19076 0.00000 0.00000 0.00000 0.00000 2.19076 A55 2.12246 0.00000 0.00000 0.00000 0.00000 2.12246 A56 2.08037 0.00000 0.00000 -0.00000 -0.00000 2.08037 A57 2.08036 -0.00000 0.00000 -0.00000 -0.00000 2.08036 A58 2.10554 -0.00000 0.00000 0.00000 0.00000 2.10554 A59 2.10442 0.00000 0.00000 0.00000 0.00000 2.10442 A60 2.07321 0.00000 0.00000 -0.00000 -0.00000 2.07321 A61 2.08986 0.00000 0.00000 0.00000 0.00000 2.08986 A62 2.10170 -0.00000 0.00000 -0.00000 -0.00000 2.10170 A63 2.09162 0.00000 0.00000 0.00000 0.00000 2.09162 A64 2.09527 0.00000 0.00000 -0.00000 -0.00000 2.09527 A65 2.09238 -0.00000 0.00000 -0.00000 -0.00000 2.09238 A66 2.09554 -0.00000 0.00000 0.00000 0.00000 2.09554 A67 2.09022 0.00000 0.00000 0.00000 0.00000 2.09022 A68 2.09117 0.00000 0.00000 0.00000 0.00000 2.09117 A69 2.10179 -0.00000 0.00000 -0.00000 -0.00000 2.10179 A70 2.10512 -0.00000 0.00000 0.00000 0.00000 2.10512 A71 2.07568 0.00000 0.00000 -0.00000 -0.00000 2.07568 A72 2.10239 0.00000 0.00000 -0.00000 -0.00000 2.10239 A73 3.14039 0.00000 0.00000 0.00000 0.00000 3.14039 A74 3.14133 -0.00000 0.00000 -0.00000 -0.00000 3.14133 D1 -0.00331 -0.00000 0.00000 -0.00000 -0.00000 -0.00331 D2 3.08612 0.00000 0.00000 0.00000 0.00000 3.08612 D3 -0.00231 0.00000 0.00000 0.00000 0.00000 -0.00231 D4 3.13036 -0.00000 0.00000 0.00000 0.00000 3.13036 D5 -2.86311 -0.00000 0.00000 -0.00000 -0.00000 -2.86312 D6 -0.79163 -0.00000 0.00000 -0.00000 -0.00000 -0.79163 D7 1.27286 -0.00000 0.00000 -0.00000 -0.00000 1.27285 D8 0.00409 -0.00000 0.00000 -0.00000 -0.00000 0.00408 D9 3.13865 -0.00000 0.00000 -0.00000 -0.00000 3.13865 D10 -0.01312 0.00000 0.00000 0.00000 0.00000 -0.01312 D11 3.13016 0.00000 0.00000 0.00000 0.00000 3.13016 D12 -0.01427 0.00000 0.00000 0.00000 0.00000 -0.01427 D13 -3.02741 -0.00000 0.00000 -0.00000 -0.00000 -3.02741 D14 0.00631 0.00000 0.00000 0.00000 0.00000 0.00631 D15 -3.12838 -0.00000 0.00000 -0.00000 -0.00000 -3.12838 D16 0.01816 -0.00000 0.00000 -0.00000 -0.00000 0.01816 D17 -3.12503 -0.00000 0.00000 -0.00000 -0.00000 -3.12503 D18 3.01664 -0.00000 0.00000 0.00000 0.00000 3.01664 D19 -0.12655 0.00000 0.00000 0.00000 0.00000 -0.12655 D20 1.74106 -0.00000 0.00000 0.00000 0.00000 1.74106 D21 -0.36561 0.00000 0.00000 0.00000 0.00000 -0.36561 D22 -2.45820 0.00000 0.00000 0.00000 0.00000 -2.45820 D23 -1.24411 -0.00000 0.00000 -0.00000 -0.00000 -1.24411 D24 2.93240 -0.00000 0.00000 -0.00000 -0.00000 2.93240 D25 0.83981 0.00000 0.00000 -0.00000 -0.00000 0.83981 D26 0.00822 0.00000 0.00000 -0.00000 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0.08882 -0.00000 0.00000 -0.00000 -0.00000 0.08882 D46 -3.02962 -0.00000 0.00000 -0.00000 -0.00000 -3.02962 D47 -1.97870 -0.00000 0.00000 -0.00000 -0.00000 -1.97871 D48 1.18604 -0.00000 0.00000 -0.00000 -0.00000 1.18604 D49 2.21045 -0.00000 0.00000 -0.00000 -0.00000 2.21045 D50 -0.90800 -0.00000 0.00000 -0.00000 -0.00000 -0.90800 D51 -3.07612 0.00000 0.00000 -0.00000 -0.00000 -3.07612 D52 -0.01163 0.00000 0.00000 0.00000 0.00000 -0.01163 D53 -0.02989 -0.00000 0.00000 -0.00000 -0.00000 -0.02989 D54 3.03459 -0.00000 0.00000 0.00000 0.00000 3.03459 D55 0.05172 0.00000 0.00000 0.00000 0.00000 0.05172 D56 3.13505 0.00000 0.00000 0.00000 0.00000 3.13505 D57 -2.99332 0.00000 0.00000 0.00000 0.00000 -2.99332 D58 0.09000 0.00000 0.00000 0.00000 0.00000 0.09000 D59 3.13999 0.00000 0.00000 -0.00000 -0.00000 3.13999 D60 -0.06866 0.00000 0.00000 -0.00000 -0.00000 -0.06866 D61 0.07263 -0.00000 0.00000 -0.00000 -0.00000 0.07263 D62 -3.13602 -0.00000 0.00000 -0.00000 -0.00000 -3.13603 D63 -3.10264 0.00000 0.00000 0.00000 0.00000 -3.10264 D64 0.10828 0.00000 0.00000 0.00000 0.00000 0.10828 D65 0.10687 0.00000 0.00000 0.00000 0.00000 0.10687 D66 -2.96539 0.00000 0.00000 0.00000 0.00000 -2.96539 D67 -0.04617 -0.00000 0.00000 -0.00000 -0.00000 -0.04617 D68 3.02264 -0.00000 0.00000 -0.00000 -0.00000 3.02264 D69 3.03001 -0.00000 0.00000 -0.00000 -0.00000 3.03001 D70 -0.05150 0.00000 0.00000 0.00000 0.00000 -0.05150 D71 0.09394 -0.00000 0.00000 -0.00000 -0.00000 0.09394 D72 -3.10423 -0.00000 0.00000 0.00000 0.00000 -3.10423 D73 -3.07043 -0.00000 0.00000 -0.00000 -0.00000 -3.07043 D74 0.01459 -0.00000 0.00000 0.00000 0.00000 0.01459 D75 0.00763 -0.00000 0.00000 -0.00000 -0.00000 0.00762 D76 3.13737 -0.00000 0.00000 0.00000 0.00000 3.13738 D77 -3.12421 0.00000 0.00000 -0.00000 -0.00000 -3.12421 D78 0.00554 -0.00000 0.00000 -0.00000 -0.00000 0.00554 D79 -3.06104 -0.00000 0.00000 -0.00003 -0.00003 -3.06107 D80 0.08040 -0.00000 0.00000 -0.00003 -0.00003 0.08037 D81 0.09299 -0.00000 0.00000 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0.00142 D100 -3.14100 0.00000 0.00000 -0.00000 -0.00000 -3.14100 D101 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D102 -0.00054 0.00000 0.00000 0.00000 0.00000 -0.00054 D103 0.00073 -0.00000 0.00000 -0.00000 -0.00000 0.00073 D104 3.14114 0.00000 0.00000 -0.00000 -0.00000 3.14114 D105 -3.14003 -0.00000 0.00000 -0.00000 -0.00000 -3.14003 D106 0.00038 0.00000 0.00000 -0.00000 -0.00000 0.00038 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=-2.900380D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230422 5.330084 7.763597 2 9 0 -0.203581 7.355432 1.467818 3 9 0 3.054936 10.102379 4.835540 4 8 0 2.795744 5.892481 5.092401 5 1 0 1.848583 5.713662 5.056491 6 7 0 4.825375 6.250011 1.486282 7 7 0 4.794779 8.246445 2.543003 8 7 0 4.713262 7.233241 3.433530 9 7 0 1.924307 7.702738 8.770838 10 7 0 -0.168176 9.200035 15.905341 11 6 0 4.864256 7.603938 1.395708 12 6 0 4.719669 6.055152 2.783236 13 6 0 4.478086 7.503268 4.826039 14 6 0 2.992692 7.285280 5.184378 15 6 0 2.086295 8.055940 4.170265 16 6 0 1.291247 7.347094 3.270551 17 6 0 0.557313 8.048034 2.330703 18 6 0 0.529601 9.442644 2.312421 19 6 0 1.357718 10.111256 3.179559 20 6 0 2.141001 9.441473 4.067297 21 6 0 2.641613 7.810411 6.510102 22 6 0 2.259318 7.094469 7.629693 23 6 0 1.765549 5.490817 9.380487 24 6 0 1.654980 6.829082 9.751420 25 6 0 1.266452 7.316553 11.080808 26 6 0 1.070461 6.442317 12.152843 27 6 0 0.701238 6.922706 13.394987 28 6 0 0.523252 8.296111 13.582259 29 6 0 0.719711 9.179046 12.516710 30 6 0 1.088506 8.688658 11.278695 31 6 0 0.141665 8.795877 14.864533 32 1 0 4.952240 8.129954 0.460008 33 1 0 4.647783 5.110994 3.294407 34 1 0 1.281010 6.268623 3.235137 35 1 0 -0.185321 9.941264 1.667082 36 1 0 2.660965 8.883477 6.635186 37 1 0 1.585628 4.618594 9.986065 38 1 0 1.211412 5.378266 12.027261 39 1 0 0.551809 6.243776 14.221565 40 1 0 0.581627 10.239932 12.665839 41 1 0 1.242849 9.360576 10.447626 42 1 0 4.763425 8.531819 5.012634 43 1 0 5.075300 6.832094 5.440655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.047215 0.000000 3 F 5.659342 5.431870 0.000000 4 O 2.787681 4.926843 4.225683 0.000000 5 H 2.760680 4.448074 4.556858 0.964561 0.000000 6 N 6.854541 5.149048 5.403029 4.153471 4.679246 7 N 6.506589 5.189753 3.424511 4.004588 4.627384 8 N 5.341909 5.296631 3.598282 2.868165 3.626225 9 N 2.595714 7.614633 4.745859 4.191340 4.214088 10 N 9.328333 14.554927 11.564739 11.689500 11.572367 11 C 7.256550 5.074439 4.620421 4.568739 5.105758 12 C 5.614808 5.259225 4.833563 3.010015 3.677966 13 C 4.289985 5.763464 2.963246 2.344325 3.189057 14 C 3.325090 4.902439 2.839298 1.409658 1.948159 15 C 4.512549 3.610743 2.359825 2.456462 2.515585 16 C 5.013765 2.341886 3.626484 2.774625 2.483608 17 C 6.301023 1.342844 4.090558 4.157398 3.814000 18 C 7.037135 2.367988 3.630247 5.046519 4.814036 19 C 6.680914 3.600317 2.371265 4.850251 4.806522 20 C 5.529390 4.075037 1.364650 3.751648 3.867892 21 C 2.809333 5.807475 2.868469 2.389997 2.671748 22 C 1.769695 6.640984 4.181845 2.858387 2.949016 23 C 1.690052 8.364484 6.601937 4.428354 4.330531 24 C 2.555302 8.505842 6.069615 4.887230 4.829493 25 C 3.984870 9.724819 7.068443 6.342534 6.261033 26 C 4.674190 10.799386 8.418856 7.288948 7.175976 27 C 6.048752 11.969265 9.429441 8.624456 8.503452 28 C 6.750450 12.172627 9.283164 9.111495 9.006346 29 C 6.299908 11.236372 8.081225 8.380440 8.302898 30 C 4.993987 9.985004 6.883292 7.000250 6.938599 31 C 8.173000 13.478355 10.524961 10.534154 10.421675 32 H 8.281907 5.310185 5.160959 5.578156 6.049695 33 H 5.085793 5.648864 5.461335 2.696953 3.362092 34 H 4.721142 2.551192 4.517277 2.425970 1.986819 35 H 8.016626 2.593563 4.534792 6.083765 5.787701 36 H 3.753036 6.102642 2.208996 3.368145 3.633176 37 H 2.421021 9.124258 7.665421 5.199530 5.056582 38 H 4.384009 10.835739 8.799812 7.132097 7.007861 39 H 6.734830 12.824370 10.452365 9.407459 9.271528 40 H 7.131417 11.590193 8.212781 9.008862 8.943963 41 H 4.942082 9.313953 5.943858 6.566399 6.536913 42 H 4.922907 6.214561 2.327436 3.293059 4.054656 43 H 3.968050 6.627511 3.891376 2.490086 3.436593 6 7 8 9 10 6 N 0.000000 7 N 2.259058 0.000000 8 N 2.184281 1.351394 0.000000 9 N 7.974419 6.879038 6.040328 0.000000 10 N 15.541797 14.286090 13.536721 7.584294 0.000000 11 C 1.357510 1.316787 2.076760 7.940127 15.440284 12 C 1.315764 2.205701 1.345665 6.810283 14.351688 13 C 3.584025 2.421747 1.437812 4.703511 12.133331 14 C 4.255163 3.338895 2.455308 3.765424 11.340037 15 C 4.238833 3.165464 2.849661 4.616954 12.004316 16 C 4.108194 3.689566 3.427785 5.548009 12.853064 17 C 4.707683 4.247418 4.376303 6.592666 13.642736 18 C 5.415633 4.435742 4.862239 6.832542 13.612980 19 C 5.459033 3.961832 4.427995 6.114276 12.849288 20 C 4.904378 3.285438 3.448837 5.019308 12.063577 21 C 5.695825 4.534769 3.753685 2.374247 9.904367 22 C 6.711129 5.799140 4.863012 1.335828 8.877640 23 C 8.500434 7.970001 6.862315 2.299885 7.750568 24 C 8.871258 7.989276 7.030802 1.340654 6.842227 25 C 10.288750 9.284822 8.388582 2.432668 5.374177 26 C 11.309814 10.463004 9.482721 3.708864 4.818763 27 C 12.620549 11.673685 10.743528 4.846349 3.499141 28 C 13.000286 11.836959 11.030983 5.046268 2.586864 29 C 12.128729 10.814378 10.111319 4.202629 3.503085 30 C 10.761159 9.499702 8.763773 2.821338 4.821474 31 C 14.401256 13.182316 12.410043 6.442506 1.158718 32 H 2.145581 2.092183 3.114969 8.855551 16.307117 33 H 2.144345 3.227579 2.127810 6.642722 14.104942 34 H 3.952387 4.091138 3.570743 5.754520 13.085388 35 H 6.226163 5.333015 5.869399 7.741116 14.257550 36 H 6.175032 4.658856 4.145577 2.549082 9.697424 37 H 9.241417 8.880266 7.717136 3.332180 7.687865 38 H 11.177339 10.536514 9.463409 4.063949 5.616822 39 H 13.433199 12.585798 11.605104 5.807129 3.477492 40 H 12.606004 11.144346 10.552068 4.838509 3.483958 41 H 10.139812 8.737309 8.109678 2.454471 5.639452 42 H 4.200672 2.486263 2.045090 4.782474 11.975737 43 H 4.004790 3.236583 2.078591 4.666572 11.941978 11 12 13 14 15 11 C 0.000000 12 C 2.084437 0.000000 13 C 3.453467 2.515640 0.000000 14 C 4.237725 3.203302 1.543477 0.000000 15 C 3.952157 3.586316 2.540896 1.563297 0.000000 16 C 4.043192 3.696033 3.549630 2.561537 1.394291 17 C 4.429582 4.636978 4.679309 3.828358 2.392036 18 C 4.796920 5.408645 5.066556 4.355362 2.792459 19 C 4.665252 5.283158 4.387390 3.831263 2.395129 20 C 4.234388 4.445841 3.129584 2.573405 1.390431 21 C 5.580305 4.613976 2.510586 1.468524 2.417333 22 C 6.775532 5.533683 3.598684 2.560041 3.594719 23 C 8.821790 7.250450 5.670169 4.725814 5.816283 24 C 8.984308 7.651592 5.716978 4.780739 5.730663 25 C 10.335761 9.075546 7.033605 6.144003 6.998174 26 C 11.465523 10.062611 8.149821 7.277711 8.207146 27 C 12.719178 11.380232 9.382351 8.532076 9.396707 28 C 12.955132 11.800453 9.640576 8.811602 9.543920 29 C 11.972256 10.977198 8.722387 7.906699 8.531827 30 C 10.635147 9.606952 7.384523 6.537286 7.205949 31 C 14.322460 13.207098 11.011211 10.203709 10.894791 32 H 1.077018 3.123504 4.436190 5.183914 4.688830 33 H 3.141129 1.076057 2.845640 3.322474 4.000132 34 H 4.243374 3.474789 3.778441 2.786214 2.171969 35 H 5.570904 6.356618 6.137605 5.433727 3.870479 36 H 5.826135 5.203383 2.912030 2.183832 2.662874 37 H 9.667260 7.985403 6.581301 5.669854 6.774182 38 H 11.459791 9.910501 8.188064 7.323573 8.346721 39 H 13.599628 12.175467 10.260502 9.418779 10.327982 40 H 12.341201 11.502243 9.172469 8.397349 8.899922 41 H 9.906442 9.041956 6.746747 5.922043 6.466741 42 H 3.735410 3.332568 1.083584 2.172291 2.846590 43 H 4.123334 2.791413 1.088527 2.146697 3.470712 16 17 18 19 20 16 C 0.000000 17 C 1.383217 0.000000 18 C 2.426819 1.395005 0.000000 19 C 2.766458 2.370251 1.372862 0.000000 20 C 2.396520 2.732306 2.382478 1.360228 0.000000 21 C 3.540175 4.676339 4.974465 4.246738 2.979642 22 C 4.472482 5.646716 6.064588 5.451382 4.267679 23 C 6.403284 7.595963 8.191585 7.743790 6.631639 24 C 6.511705 7.599853 7.964665 7.351896 6.274556 25 C 7.810357 8.809216 9.052504 8.381433 7.380343 26 C 8.930985 9.965746 10.301864 9.698631 8.690055 27 C 10.150489 11.122296 11.366742 10.721603 9.768465 28 C 10.383726 11.254342 11.328010 10.592792 9.719232 29 C 9.443207 10.249893 10.209463 9.405235 8.572136 30 C 8.122271 8.986609 9.015262 8.227531 7.326578 31 C 11.740568 12.562999 12.574749 11.821490 10.999748 32 H 4.681334 4.777195 4.971351 4.923627 4.757697 33 H 4.033242 5.127072 6.056972 5.986679 5.063038 34 H 1.079101 2.123215 3.389754 3.843801 3.391025 35 H 3.388375 2.139210 1.084526 2.167361 3.379733 36 H 3.944283 4.863321 4.851976 3.891946 2.678764 37 H 7.254620 8.451217 9.125320 8.749274 7.655091 38 H 8.975669 10.078629 10.552827 10.035159 8.985255 39 H 11.031265 12.026969 12.331300 11.727437 10.763826 40 H 9.856141 10.565039 10.384201 9.518843 8.775198 41 H 7.454319 8.250889 8.166825 7.307634 6.443743 42 H 4.061336 5.011804 5.103530 4.177753 2.932275 43 H 4.392451 5.618053 6.104441 5.448474 4.159937 21 22 23 24 25 21 C 0.000000 22 C 1.382826 0.000000 23 C 3.793035 2.425034 0.000000 24 C 3.527406 2.222022 1.393115 0.000000 25 C 4.798575 3.597958 2.544308 1.468283 0.000000 26 C 6.015042 4.722031 3.012384 2.501616 1.397126 27 C 7.207962 5.974591 4.393093 3.767489 2.414540 28 C 7.398565 6.315926 5.202678 4.255386 2.787317 29 C 6.453388 5.531618 4.953050 3.747518 2.414461 30 C 5.091458 4.150598 3.779916 2.472142 1.397675 31 C 8.775956 7.728012 6.605693 5.683514 4.215462 32 H 6.484192 7.728417 9.833361 9.944573 11.271559 33 H 4.653199 5.332320 6.744769 7.321319 8.770743 34 H 3.867007 4.577251 6.213299 6.551023 7.915360 35 H 5.998910 7.045085 9.116413 8.856009 9.880030 36 H 1.080505 2.085884 4.455175 3.865677 4.915636 37 H 4.835816 3.483720 1.076972 2.223989 2.929048 38 H 6.196761 4.835501 2.706501 2.735155 2.157721 39 H 8.141762 6.862365 5.047390 4.641311 3.394985 40 H 6.931032 6.170199 5.894853 4.613006 3.395210 41 H 4.456865 3.756221 4.048090 2.657633 2.139977 42 H 2.695353 3.896861 6.108445 5.917587 7.108335 43 H 2.832606 3.576378 5.317495 5.502844 6.823002 26 27 28 29 30 26 C 0.000000 27 C 1.382035 0.000000 28 C 2.404001 1.397495 0.000000 29 C 2.783004 2.421319 1.397700 0.000000 30 C 2.410499 2.783389 2.404165 1.381727 0.000000 31 C 3.708796 2.445702 1.428146 2.448107 3.710288 32 H 12.435382 13.669021 13.850524 12.821036 11.501504 33 H 9.645804 10.994509 11.532416 10.818025 9.445475 34 H 8.921882 10.197377 10.571085 9.743368 8.401932 35 H 11.125233 12.142546 12.049068 10.913958 9.776235 36 H 6.239672 7.306166 7.292231 6.200657 4.906400 37 H 2.878592 4.208542 5.252179 5.286937 4.299238 38 H 1.080668 2.125146 3.377189 3.863581 3.396197 39 H 2.141969 1.080049 2.149792 3.398608 3.863415 40 H 3.863159 3.398522 2.149807 1.080178 2.141855 41 H 3.384334 3.863093 3.387746 2.141899 1.079801 42 H 8.305816 9.452748 9.564157 8.548782 7.265890 43 H 7.825863 9.078107 9.441939 8.634228 7.309177 31 32 33 34 35 31 C 0.000000 32 H 15.201165 0.000000 33 H 12.951883 4.152184 0.000000 34 H 11.955249 4.964255 3.560727 0.000000 35 H 13.251096 5.579642 7.024143 4.254083 0.000000 36 H 8.606782 6.629522 5.416629 4.505782 5.822569 37 H 6.582870 10.696237 7.375468 6.956322 10.033571 38 H 4.568866 12.464627 9.388441 8.837365 11.406363 39 H 2.663615 14.570584 11.724461 11.010629 13.108387 40 H 2.667043 13.135318 11.430807 10.256635 11.029508 41 H 4.586999 10.725042 8.990053 7.847396 8.914865 42 H 10.885325 4.574227 3.829846 4.517607 6.137535 43 H 10.816963 5.148439 2.784122 4.424754 7.181986 36 37 38 39 40 36 H 0.000000 37 H 5.529373 0.000000 38 H 6.592585 2.209892 0.000000 39 H 8.304800 4.652898 2.449317 0.000000 40 H 6.521686 6.307824 4.943704 4.288407 0.000000 41 H 4.095531 4.776706 4.284276 4.943136 2.476075 42 H 2.678932 7.081436 8.471522 10.381583 8.886879 43 H 3.385866 6.143138 7.773457 9.895073 9.165683 41 42 43 41 H 0.000000 42 H 6.528432 0.000000 43 H 6.793428 1.780319 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3366378 0.0584630 0.0557307 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.4822585694 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.4470125897 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-47478.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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 205. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2141 407. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 205. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2793 1285. Error on total polarization charges = 0.00602 SCF Done: E(RPW6B95D3) = -1756.79213802 A.U. after 5 cycles NFock= 5 Conv=0.36D-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 -0.000000568 -0.000000082 -0.000000141 2 9 -0.000000986 0.000001126 0.000000393 3 9 0.000000447 -0.000000110 0.000000036 4 8 -0.000000821 -0.000000061 -0.000000257 5 1 -0.000000916 0.000000227 -0.000000095 6 7 -0.000001282 -0.000000482 -0.000000527 7 7 -0.000000516 -0.000000533 -0.000000394 8 7 -0.000000669 -0.000000560 -0.000000443 9 7 0.000000346 -0.000000042 0.000000063 10 7 0.000002026 0.000000127 0.000000501 11 6 -0.000000973 -0.000000488 -0.000000450 12 6 -0.000001234 -0.000000538 -0.000000543 13 6 -0.000000366 -0.000000598 -0.000000407 14 6 -0.000000377 -0.000000156 -0.000000154 15 6 -0.000000325 0.000000197 0.000000012 16 6 -0.000000706 0.000000515 0.000000139 17 6 -0.000000616 0.000000849 0.000000305 18 6 -0.000000176 0.000000822 0.000000397 19 6 0.000000138 0.000000490 0.000000285 20 6 0.000000112 0.000000202 0.000000121 21 6 0.000000013 -0.000000106 -0.000000059 22 6 -0.000000031 -0.000000090 -0.000000071 23 6 -0.000000267 -0.000000049 -0.000000045 24 6 0.000000235 -0.000000048 0.000000014 25 6 0.000000622 -0.000000010 0.000000142 26 6 0.000000514 -0.000000012 0.000000128 27 6 0.000000895 0.000000003 0.000000184 28 6 0.000001342 0.000000075 0.000000344 29 6 0.000001444 0.000000077 0.000000335 30 6 0.000001079 0.000000065 0.000000255 31 6 0.000001717 0.000000108 0.000000424 32 1 -0.000000910 -0.000000448 -0.000000427 33 1 -0.000001396 -0.000000548 -0.000000586 34 1 -0.000001032 0.000000531 0.000000059 35 1 -0.000000121 0.000001098 0.000000567 36 1 0.000000369 -0.000000138 0.000000007 37 1 -0.000000426 -0.000000016 -0.000000103 38 1 0.000000164 -0.000000039 0.000000009 39 1 0.000000806 0.000000015 0.000000180 40 1 0.000001806 0.000000115 0.000000444 41 1 0.000001152 0.000000049 0.000000274 42 1 -0.000000019 -0.000000711 -0.000000371 43 1 -0.000000493 -0.000000827 -0.000000544 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002026 RMS 0.000000593 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 0.000000017 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= 4.55D-11 DEPred=-2.90D-12 R=-1.57D+01 Trust test=-1.57D+01 RLast= 6.02D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 Eigenvalues --- 0.00118 0.00374 0.00562 0.00670 0.01092 Eigenvalues --- 0.01192 0.01448 0.01524 0.01620 0.01842 Eigenvalues --- 0.01854 0.01887 0.01987 0.02093 0.02122 Eigenvalues --- 0.02124 0.02156 0.02182 0.02189 0.02216 Eigenvalues --- 0.02229 0.02235 0.02254 0.02260 0.02309 Eigenvalues --- 0.02316 0.02379 0.02430 0.02508 0.02523 Eigenvalues --- 0.02589 0.03442 0.04340 0.05220 0.05444 Eigenvalues --- 0.05612 0.06220 0.06337 0.07063 0.07480 Eigenvalues --- 0.08066 0.08121 0.09301 0.12795 0.13340 Eigenvalues --- 0.15384 0.15740 0.15838 0.15917 0.15987 Eigenvalues --- 0.16002 0.16007 0.16011 0.16043 0.16127 Eigenvalues --- 0.16250 0.16658 0.19948 0.21680 0.22053 Eigenvalues --- 0.22840 0.23067 0.23343 0.23425 0.23656 Eigenvalues --- 0.23944 0.24360 0.24790 0.24909 0.24939 Eigenvalues --- 0.25208 0.25849 0.25875 0.26305 0.26692 Eigenvalues --- 0.27597 0.31336 0.33003 0.34352 0.34673 Eigenvalues --- 0.34937 0.35396 0.35500 0.35800 0.35862 Eigenvalues --- 0.35884 0.35951 0.35999 0.36098 0.36286 Eigenvalues --- 0.36454 0.36566 0.37041 0.38380 0.39857 Eigenvalues --- 0.40607 0.41202 0.41747 0.42306 0.43012 Eigenvalues --- 0.43751 0.44637 0.45067 0.46122 0.46270 Eigenvalues --- 0.46810 0.47257 0.47452 0.47828 0.49460 Eigenvalues --- 0.49959 0.51695 0.52344 0.52817 0.53536 Eigenvalues --- 0.53623 0.54434 0.54755 0.56347 0.57064 Eigenvalues --- 0.60987 0.67491 1.28703 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 192 191 190 189 188 187 186 185 184 183 RFO step: Lambda=-2.82672420D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.17850229D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001253 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34424 0.00000 0.00000 0.00000 0.00000 3.34424 R2 3.19374 0.00000 0.00000 0.00000 0.00000 3.19374 R3 2.53761 -0.00000 0.00000 -0.00000 -0.00000 2.53761 R4 2.57882 0.00000 0.00000 0.00000 0.00000 2.57882 R5 1.82276 0.00000 0.00000 0.00000 0.00000 1.82276 R6 2.66387 -0.00000 0.00000 -0.00000 -0.00000 2.66387 R7 2.56532 0.00000 0.00000 -0.00000 -0.00000 2.56532 R8 2.48643 -0.00000 0.00000 -0.00000 -0.00000 2.48643 R9 2.55376 -0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48837 -0.00000 0.00000 0.00000 0.00000 2.48837 R11 2.54294 0.00000 0.00000 0.00000 0.00000 2.54294 R12 2.71707 -0.00000 0.00000 -0.00000 -0.00000 2.71707 R13 2.52435 0.00000 0.00000 0.00000 0.00000 2.52435 R14 2.53347 0.00000 0.00000 -0.00000 -0.00000 2.53347 R15 2.18966 -0.00000 0.00000 -0.00000 -0.00000 2.18966 R16 2.03527 -0.00000 0.00000 -0.00000 -0.00000 2.03527 R17 2.03345 0.00000 0.00000 0.00000 0.00000 2.03345 R18 2.91675 -0.00000 0.00000 0.00000 0.00000 2.91675 R19 2.04768 -0.00000 0.00000 -0.00000 -0.00000 2.04768 R20 2.05702 -0.00000 0.00000 -0.00000 -0.00000 2.05702 R21 2.95420 0.00000 0.00000 0.00000 0.00000 2.95420 R22 2.77511 0.00000 0.00000 0.00000 0.00000 2.77511 R23 2.63483 -0.00000 0.00000 -0.00000 -0.00000 2.63483 R24 2.62753 0.00000 0.00000 0.00000 0.00000 2.62753 R25 2.61390 -0.00000 0.00000 0.00000 0.00000 2.61390 R26 2.03921 -0.00000 0.00000 -0.00000 -0.00000 2.03921 R27 2.63618 -0.00000 0.00000 -0.00000 -0.00000 2.63618 R28 2.59433 -0.00000 0.00000 -0.00000 -0.00000 2.59433 R29 2.04946 -0.00000 0.00000 -0.00000 -0.00000 2.04946 R30 2.57046 0.00000 0.00000 0.00000 0.00000 2.57046 R31 2.61316 0.00000 0.00000 0.00000 0.00000 2.61316 R32 2.04186 0.00000 0.00000 -0.00000 -0.00000 2.04186 R33 2.63261 -0.00000 0.00000 -0.00000 -0.00000 2.63261 R34 2.03518 -0.00000 0.00000 -0.00000 -0.00000 2.03518 R35 2.77465 0.00000 0.00000 -0.00000 -0.00000 2.77465 R36 2.64018 0.00000 0.00000 -0.00000 -0.00000 2.64018 R37 2.64122 0.00000 0.00000 -0.00000 -0.00000 2.64122 R38 2.61167 -0.00000 0.00000 -0.00000 -0.00000 2.61167 R39 2.04217 -0.00000 0.00000 0.00000 0.00000 2.04217 R40 2.64088 0.00000 0.00000 0.00000 0.00000 2.64088 R41 2.04100 0.00000 0.00000 -0.00000 -0.00000 2.04100 R42 2.64127 0.00000 0.00000 0.00000 0.00000 2.64127 R43 2.69881 0.00000 0.00000 0.00000 0.00000 2.69881 R44 2.61109 -0.00000 0.00000 -0.00000 -0.00000 2.61109 R45 2.04124 0.00000 0.00000 0.00000 0.00000 2.04124 R46 2.04053 -0.00000 0.00000 0.00000 0.00000 2.04053 A1 1.55286 0.00000 0.00000 0.00000 0.00000 1.55286 A2 1.89948 -0.00000 0.00000 -0.00000 -0.00000 1.89948 A3 1.78828 -0.00000 0.00000 0.00000 0.00000 1.78828 A4 1.78391 -0.00000 0.00000 -0.00000 -0.00000 1.78391 A5 1.91521 0.00000 0.00000 0.00000 0.00000 1.91521 A6 2.10281 0.00000 0.00000 0.00000 0.00000 2.10281 A7 2.25650 -0.00000 0.00000 -0.00000 -0.00000 2.25650 A8 1.95894 0.00000 0.00000 -0.00000 -0.00000 1.95894 A9 2.01197 0.00000 0.00000 0.00000 0.00000 2.01197 A10 2.15007 -0.00000 0.00000 0.00000 0.00000 2.15007 A11 2.12112 -0.00000 0.00000 -0.00000 -0.00000 2.12112 A12 1.92524 -0.00000 0.00000 -0.00000 -0.00000 1.92524 A13 2.21875 -0.00000 0.00000 -0.00000 -0.00000 2.21875 A14 2.13919 0.00000 0.00000 0.00000 0.00000 2.13919 A15 1.93450 -0.00000 0.00000 -0.00000 -0.00000 1.93450 A16 1.87756 0.00000 0.00000 0.00000 0.00000 1.87756 A17 1.91910 0.00000 0.00000 -0.00000 -0.00000 1.91910 A18 1.92570 0.00000 0.00000 0.00000 0.00000 1.92570 A19 1.88581 0.00000 0.00000 -0.00000 -0.00000 1.88581 A20 1.92151 -0.00000 0.00000 0.00000 0.00000 1.92151 A21 1.83263 -0.00000 0.00000 -0.00000 -0.00000 1.83263 A22 1.94308 -0.00000 0.00000 -0.00000 -0.00000 1.94308 A23 1.95931 0.00000 0.00000 0.00000 0.00000 1.95931 A24 1.91532 0.00000 0.00000 -0.00000 -0.00000 1.91532 A25 1.97051 -0.00000 0.00000 -0.00000 -0.00000 1.97051 A26 1.84494 -0.00000 0.00000 0.00000 0.00000 1.84494 A27 2.09276 -0.00000 0.00000 -0.00000 -0.00000 2.09276 A28 2.11351 0.00000 0.00000 0.00000 0.00000 2.11351 A29 2.07288 -0.00000 0.00000 0.00000 0.00000 2.07288 A30 2.07531 -0.00000 0.00000 -0.00000 -0.00000 2.07531 A31 2.13493 -0.00000 0.00000 0.00000 0.00000 2.13493 A32 2.07045 0.00000 0.00000 -0.00000 -0.00000 2.07045 A33 2.06678 -0.00000 0.00000 -0.00000 -0.00000 2.06678 A34 2.08972 -0.00000 0.00000 -0.00000 -0.00000 2.08972 A35 2.12474 0.00000 0.00000 0.00000 0.00000 2.12474 A36 2.05626 0.00000 0.00000 -0.00000 -0.00000 2.05626 A37 2.07205 0.00000 0.00000 0.00000 0.00000 2.07205 A38 2.15264 -0.00000 0.00000 -0.00000 -0.00000 2.15264 A39 2.11738 0.00000 0.00000 0.00000 0.00000 2.11738 A40 2.05698 0.00000 0.00000 0.00000 0.00000 2.05698 A41 2.11133 -0.00000 0.00000 -0.00000 -0.00000 2.11133 A42 2.11337 -0.00000 0.00000 -0.00000 -0.00000 2.11337 A43 2.22921 0.00000 0.00000 0.00000 0.00000 2.22921 A44 2.04357 -0.00000 0.00000 -0.00000 -0.00000 2.04357 A45 2.01020 -0.00000 0.00000 -0.00000 -0.00000 2.01020 A46 1.96628 -0.00000 0.00000 -0.00000 -0.00000 1.96628 A47 2.19193 0.00000 0.00000 0.00000 0.00000 2.19193 A48 2.12377 -0.00000 0.00000 -0.00000 -0.00000 2.12377 A49 1.94758 -0.00000 0.00000 -0.00000 -0.00000 1.94758 A50 2.10236 0.00000 0.00000 0.00000 0.00000 2.10236 A51 2.23321 -0.00000 0.00000 -0.00000 -0.00000 2.23321 A52 1.99908 0.00000 0.00000 0.00000 0.00000 1.99908 A53 2.09328 0.00000 0.00000 0.00000 0.00000 2.09328 A54 2.19076 -0.00000 0.00000 -0.00000 -0.00000 2.19076 A55 2.12246 0.00000 0.00000 -0.00000 -0.00000 2.12246 A56 2.08037 -0.00000 0.00000 0.00000 0.00000 2.08037 A57 2.08036 0.00000 0.00000 0.00000 0.00000 2.08036 A58 2.10554 0.00000 0.00000 -0.00000 -0.00000 2.10554 A59 2.10442 -0.00000 0.00000 -0.00000 -0.00000 2.10442 A60 2.07321 0.00000 0.00000 0.00000 0.00000 2.07321 A61 2.08986 0.00000 0.00000 -0.00000 -0.00000 2.08986 A62 2.10170 -0.00000 0.00000 0.00000 0.00000 2.10170 A63 2.09162 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00409 D9 3.13865 0.00000 0.00000 0.00000 0.00000 3.13865 D10 -0.01312 -0.00000 0.00000 -0.00000 -0.00000 -0.01312 D11 3.13016 -0.00000 0.00000 -0.00000 -0.00000 3.13016 D12 -0.01427 -0.00000 0.00000 -0.00000 -0.00000 -0.01427 D13 -3.02741 0.00000 0.00000 0.00000 0.00000 -3.02741 D14 0.00631 -0.00000 0.00000 -0.00000 -0.00000 0.00631 D15 -3.12838 0.00000 0.00000 0.00000 0.00000 -3.12838 D16 0.01816 0.00000 0.00000 0.00000 0.00000 0.01816 D17 -3.12503 0.00000 0.00000 -0.00000 -0.00000 -3.12503 D18 3.01664 0.00000 0.00000 -0.00000 -0.00000 3.01664 D19 -0.12655 -0.00000 0.00000 -0.00000 -0.00000 -0.12655 D20 1.74106 0.00000 0.00000 -0.00000 -0.00000 1.74106 D21 -0.36561 -0.00000 0.00000 -0.00000 -0.00000 -0.36561 D22 -2.45820 -0.00000 0.00000 -0.00000 -0.00000 -2.45820 D23 -1.24411 0.00000 0.00000 0.00000 0.00000 -1.24411 D24 2.93240 0.00000 0.00000 0.00000 0.00000 2.93240 D25 0.83981 -0.00000 0.00000 0.00000 0.00000 0.83981 D26 0.00822 0.00000 0.00000 0.00000 0.00000 0.00822 D27 -3.08352 0.00000 0.00000 0.00000 0.00000 -3.08352 D28 -0.01022 -0.00000 0.00000 -0.00000 -0.00000 -0.01022 D29 -3.14069 -0.00000 0.00000 0.00000 0.00000 -3.14069 D30 1.21083 -0.00000 0.00000 -0.00000 -0.00000 1.21083 D31 -0.87924 0.00000 0.00000 -0.00000 -0.00000 -0.87924 D32 -2.93236 0.00000 0.00000 -0.00000 -0.00000 -2.93236 D33 -2.99446 -0.00000 0.00000 -0.00000 -0.00000 -2.99446 D34 1.19865 0.00000 0.00000 -0.00000 -0.00000 1.19865 D35 -0.85447 0.00000 0.00000 -0.00000 -0.00000 -0.85447 D36 -0.89297 -0.00000 0.00000 -0.00000 -0.00000 -0.89297 D37 -2.98304 0.00000 0.00000 -0.00000 -0.00000 -2.98304 D38 1.24702 0.00000 0.00000 -0.00000 -0.00000 1.24702 D39 -0.07081 0.00000 0.00000 -0.00000 -0.00000 -0.07081 D40 -3.11477 0.00000 0.00000 -0.00000 -0.00000 -3.11477 D41 1.95042 -0.00000 0.00000 -0.00000 -0.00000 1.95042 D42 -1.09354 -0.00000 0.00000 -0.00000 -0.00000 -1.09354 D43 -2.20289 -0.00000 0.00000 -0.00000 -0.00000 -2.20289 D44 1.03634 -0.00000 0.00000 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D63 -3.10264 -0.00000 0.00000 -0.00000 -0.00000 -3.10264 D64 0.10828 -0.00000 0.00000 -0.00000 -0.00000 0.10828 D65 0.10687 -0.00000 0.00000 -0.00000 -0.00000 0.10687 D66 -2.96539 0.00000 0.00000 -0.00000 -0.00000 -2.96539 D67 -0.04617 0.00000 0.00000 0.00000 0.00000 -0.04617 D68 3.02264 0.00000 0.00000 0.00000 0.00000 3.02264 D69 3.03001 0.00000 0.00000 0.00000 0.00000 3.03001 D70 -0.05150 -0.00000 0.00000 -0.00000 -0.00000 -0.05150 D71 0.09394 0.00000 0.00000 0.00000 0.00000 0.09394 D72 -3.10423 0.00000 0.00000 -0.00000 -0.00000 -3.10423 D73 -3.07043 0.00000 0.00000 0.00000 0.00000 -3.07043 D74 0.01459 0.00000 0.00000 -0.00000 -0.00000 0.01459 D75 0.00762 -0.00000 0.00000 0.00000 0.00000 0.00763 D76 3.13738 0.00000 0.00000 -0.00000 -0.00000 3.13737 D77 -3.12421 -0.00000 0.00000 0.00000 0.00000 -3.12421 D78 0.00554 0.00000 0.00000 0.00000 0.00000 0.00554 D79 -3.06107 0.00000 0.00000 0.00002 0.00002 -3.06105 D80 0.08037 0.00000 0.00000 0.00002 0.00002 0.08039 D81 0.09296 0.00000 0.00000 0.00002 0.00002 0.09298 D82 -3.04879 0.00000 0.00000 0.00002 0.00002 -3.04877 D83 -3.13844 -0.00000 0.00000 0.00000 0.00000 -3.13844 D84 0.01037 0.00000 0.00000 0.00000 0.00000 0.01037 D85 0.00330 -0.00000 0.00000 0.00000 0.00000 0.00331 D86 -3.13107 0.00000 0.00000 0.00000 0.00000 -3.13107 D87 3.13867 -0.00000 0.00000 -0.00000 -0.00000 3.13867 D88 -0.00176 0.00000 0.00000 -0.00000 -0.00000 -0.00176 D89 -0.00307 -0.00000 0.00000 -0.00000 -0.00000 -0.00307 D90 3.13969 0.00000 0.00000 -0.00000 -0.00000 3.13968 D91 -0.00119 0.00000 0.00000 -0.00000 -0.00000 -0.00119 D92 -3.14033 0.00000 0.00000 0.00000 0.00000 -3.14033 D93 3.13331 0.00000 0.00000 -0.00000 -0.00000 3.13330 D94 -0.00583 -0.00000 0.00000 -0.00000 -0.00000 -0.00583 D95 -0.00119 -0.00000 0.00000 -0.00000 -0.00000 -0.00119 D96 3.14154 -0.00000 0.00000 -0.00000 -0.00000 3.14154 D97 3.13796 -0.00000 0.00000 -0.00000 -0.00000 3.13796 D98 -0.00250 -0.00000 0.00000 -0.00000 -0.00000 -0.00250 D99 0.00142 -0.00000 0.00000 0.00000 0.00000 0.00142 D100 -3.14100 -0.00000 0.00000 0.00000 0.00000 -3.14100 D101 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D102 -0.00054 -0.00000 0.00000 -0.00000 -0.00000 -0.00054 D103 0.00073 0.00000 0.00000 0.00000 0.00000 0.00073 D104 3.14114 -0.00000 0.00000 0.00000 0.00000 3.14114 D105 -3.14003 0.00000 0.00000 0.00000 0.00000 -3.14003 D106 0.00038 -0.00000 0.00000 0.00000 0.00000 0.00038 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=-1.306125D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230415 5.330083 7.763596 2 9 0 -0.203579 7.355442 1.467814 3 9 0 3.054941 10.102380 4.835542 4 8 0 2.795739 5.892481 5.092399 5 1 0 1.848578 5.713664 5.056487 6 7 0 4.825372 6.250006 1.486283 7 7 0 4.794782 8.246440 2.543004 8 7 0 4.713262 7.233236 3.433531 9 7 0 1.924306 7.702738 8.770838 10 7 0 -0.168175 9.200034 15.905342 11 6 0 4.864257 7.603933 1.395709 12 6 0 4.719665 6.055148 2.783237 13 6 0 4.478086 7.503263 4.826040 14 6 0 2.992691 7.285279 5.184377 15 6 0 2.086296 8.055942 4.170265 16 6 0 1.291248 7.347099 3.270549 17 6 0 0.557317 8.048042 2.330701 18 6 0 0.529607 9.442652 2.312420 19 6 0 1.357725 10.111261 3.179560 20 6 0 2.141006 9.441475 4.067298 21 6 0 2.641612 7.810410 6.510102 22 6 0 2.259315 7.094468 7.629692 23 6 0 1.765543 5.490817 9.380487 24 6 0 1.654978 6.829082 9.751420 25 6 0 1.266452 7.316553 11.080809 26 6 0 1.070483 6.442319 12.152849 27 6 0 0.701260 6.922707 13.394993 28 6 0 0.523252 8.296111 13.582259 29 6 0 0.719690 9.179044 12.516705 30 6 0 1.088484 8.688656 11.278690 31 6 0 0.141666 8.795877 14.864534 32 1 0 4.952243 8.129949 0.460009 33 1 0 4.647777 5.110989 3.294408 34 1 0 1.281008 6.268628 3.235134 35 1 0 -0.185312 9.941274 1.667081 36 1 0 2.660967 8.883475 6.635187 37 1 0 1.585619 4.618594 9.986064 38 1 0 1.211453 5.378270 12.027271 39 1 0 0.551849 6.243779 14.221576 40 1 0 0.581588 10.239928 12.665830 41 1 0 1.242811 9.360572 10.447617 42 1 0 4.763427 8.531814 5.012636 43 1 0 5.075297 6.832087 5.440656 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.047217 0.000000 3 F 5.659342 5.431870 0.000000 4 O 2.787683 4.926842 4.225684 0.000000 5 H 2.760683 4.448073 4.556858 0.964561 0.000000 6 N 6.854540 5.149046 5.403031 4.153470 4.679244 7 N 6.506589 5.189751 3.424513 4.004586 4.627382 8 N 5.341909 5.296631 3.598284 2.868164 3.626224 9 N 2.595714 7.614635 4.745858 4.191340 4.214090 10 N 9.328333 14.554930 11.564738 11.689501 11.572369 11 C 7.256549 5.074437 4.620424 4.568737 5.105755 12 C 5.614807 5.259224 4.833565 3.010014 3.677964 13 C 4.289985 5.763463 2.963248 2.344325 3.189057 14 C 3.325090 4.902439 2.839298 1.409658 1.948159 15 C 4.512550 3.610743 2.359825 2.456462 2.515585 16 C 5.013767 2.341886 3.626484 2.774625 2.483607 17 C 6.301025 1.342844 4.090558 4.157397 3.813999 18 C 7.037136 2.367988 3.630247 5.046518 4.814035 19 C 6.680915 3.600317 2.371265 4.850251 4.806521 20 C 5.529391 4.075037 1.364651 3.751648 3.867892 21 C 2.809333 5.807475 2.868469 2.389997 2.671749 22 C 1.769695 6.640986 4.181845 2.858387 2.949018 23 C 1.690052 8.364487 6.601937 4.428355 4.330534 24 C 2.555302 8.505845 6.069615 4.887231 4.829496 25 C 3.984870 9.724822 7.068442 6.342535 6.261036 26 C 4.674190 10.799398 8.418853 7.288949 7.175982 27 C 6.048752 11.969276 9.429439 8.624457 8.503458 28 C 6.750450 12.172630 9.283163 9.111496 9.006348 29 C 6.299908 11.236367 8.081226 8.380441 8.302897 30 C 4.993987 9.984997 6.883293 7.000250 6.938597 31 C 8.172999 13.478358 10.524961 10.534155 10.421678 32 H 8.281906 5.310182 5.160962 5.578155 6.049692 33 H 5.085792 5.648864 5.461337 2.696952 3.362091 34 H 4.721145 2.551192 4.517277 2.425970 1.986818 35 H 8.016628 2.593563 4.534792 6.083765 5.787700 36 H 3.753036 6.102643 2.208996 3.368145 3.633177 37 H 2.421021 9.124261 7.665421 5.199532 5.056585 38 H 4.384009 10.835758 8.799808 7.132098 7.007870 39 H 6.734829 12.824387 10.452363 9.407460 9.271536 40 H 7.131417 11.590181 8.212782 9.008862 8.943960 41 H 4.942082 9.313938 5.943860 6.566399 6.536909 42 H 4.922907 6.214560 2.327437 3.293059 4.054656 43 H 3.968050 6.627511 3.891377 2.490086 3.436593 6 7 8 9 10 6 N 0.000000 7 N 2.259058 0.000000 8 N 2.184281 1.351394 0.000000 9 N 7.974419 6.879038 6.040327 0.000000 10 N 15.541797 14.286090 13.536721 7.584295 0.000000 11 C 1.357510 1.316787 2.076760 7.940126 15.440284 12 C 1.315764 2.205701 1.345666 6.810283 14.351688 13 C 3.584025 2.421747 1.437812 4.703511 12.133331 14 C 4.255163 3.338894 2.455308 3.765424 11.340038 15 C 4.238832 3.165464 2.849662 4.616955 12.004317 16 C 4.108193 3.689564 3.427784 5.548011 12.853066 17 C 4.707682 4.247416 4.376302 6.592667 13.642739 18 C 5.415633 4.435742 4.862239 6.832543 13.612983 19 C 5.459034 3.961833 4.427996 6.114277 12.849289 20 C 4.904379 3.285439 3.448838 5.019308 12.063578 21 C 5.695825 4.534769 3.753685 2.374247 9.904368 22 C 6.711128 5.799140 4.863012 1.335828 8.877641 23 C 8.500434 7.970001 6.862314 2.299885 7.750568 24 C 8.871258 7.989276 7.030801 1.340654 6.842227 25 C 10.288749 9.284822 8.388582 2.432668 5.374177 26 C 11.309810 10.463001 9.482716 3.708864 4.818763 27 C 12.620547 11.673682 10.743524 4.846349 3.499141 28 C 13.000286 11.836959 11.030983 5.046268 2.586864 29 C 12.128731 10.814381 10.111323 4.202630 3.503085 30 C 10.761161 9.499706 8.763777 2.821339 4.821474 31 C 14.401256 13.182317 12.410043 6.442507 1.158718 32 H 2.145581 2.092183 3.114969 8.855551 16.307117 33 H 2.144345 3.227579 2.127810 6.642721 14.104941 34 H 3.952384 4.091135 3.570742 5.754522 13.085391 35 H 6.226163 5.333014 5.869399 7.741117 14.257553 36 H 6.175032 4.658856 4.145577 2.549081 9.697424 37 H 9.241417 8.880267 7.717137 3.332180 7.687863 38 H 11.177333 10.536507 9.463400 4.063948 5.616822 39 H 13.433195 12.585793 11.605098 5.807129 3.477492 40 H 12.606008 11.144353 10.552074 4.838511 3.483958 41 H 10.139816 8.737317 8.109685 2.454473 5.639452 42 H 4.200672 2.486263 2.045090 4.782474 11.975737 43 H 4.004790 3.236583 2.078591 4.666571 11.941978 11 12 13 14 15 11 C 0.000000 12 C 2.084437 0.000000 13 C 3.453467 2.515639 0.000000 14 C 4.237725 3.203301 1.543477 0.000000 15 C 3.952156 3.586315 2.540896 1.563297 0.000000 16 C 4.043190 3.696033 3.549630 2.561537 1.394291 17 C 4.429580 4.636978 4.679309 3.828358 2.392036 18 C 4.796920 5.408645 5.066556 4.355362 2.792459 19 C 4.665253 5.283159 4.387390 3.831263 2.395129 20 C 4.234389 4.445842 3.129584 2.573405 1.390431 21 C 5.580305 4.613976 2.510586 1.468524 2.417333 22 C 6.775532 5.533682 3.598684 2.560042 3.594719 23 C 8.821789 7.250449 5.670169 4.725814 5.816285 24 C 8.984307 7.651591 5.716977 4.780739 5.730664 25 C 10.335761 9.075545 7.033604 6.144004 6.998175 26 C 11.465520 10.062607 8.149816 7.277710 8.207150 27 C 12.719176 11.380228 9.382346 8.532076 9.396710 28 C 12.955132 11.800453 9.640576 8.811602 9.543921 29 C 11.972259 10.977201 8.722392 7.906700 8.531825 30 C 10.635150 9.606954 7.384528 6.537287 7.205947 31 C 14.322460 13.207097 11.011211 10.203709 10.894792 32 H 1.077018 3.123504 4.436190 5.183914 4.688829 33 H 3.141129 1.076057 2.845640 3.322474 4.000132 34 H 4.243371 3.474787 3.778440 2.786214 2.171969 35 H 5.570903 6.356618 6.137605 5.433727 3.870479 36 H 5.826135 5.203383 2.912030 2.183831 2.662874 37 H 9.667260 7.985402 6.581302 5.669855 6.774184 38 H 11.459785 9.910494 8.188054 7.323571 8.346726 39 H 13.599623 12.175462 10.260494 9.418778 10.327987 40 H 12.341205 11.502248 9.172477 8.397350 8.899919 41 H 9.906447 9.041962 6.746757 5.922045 6.466737 42 H 3.735410 3.332568 1.083584 2.172291 2.846590 43 H 4.123334 2.791412 1.088527 2.146697 3.470712 16 17 18 19 20 16 C 0.000000 17 C 1.383217 0.000000 18 C 2.426819 1.395005 0.000000 19 C 2.766457 2.370251 1.372861 0.000000 20 C 2.396520 2.732306 2.382478 1.360228 0.000000 21 C 3.540176 4.676340 4.974466 4.246738 2.979643 22 C 4.472483 5.646717 6.064589 5.451383 4.267680 23 C 6.403287 7.595966 8.191587 7.743791 6.631640 24 C 6.511707 7.599855 7.964667 7.351897 6.274557 25 C 7.810359 8.809219 9.052506 8.381435 7.380343 26 C 8.930992 9.965756 10.301873 9.698637 8.690057 27 C 10.150496 11.122305 11.366750 10.721608 9.768467 28 C 10.383728 11.254345 11.328013 10.592793 9.719232 29 C 9.443204 10.249889 10.209459 9.405232 8.572135 30 C 8.122267 8.986604 9.015257 8.227527 7.326576 31 C 11.740570 12.563001 12.574752 11.821491 10.999748 32 H 4.681332 4.777193 4.971350 4.923628 4.757698 33 H 4.033242 5.127073 6.056973 5.986680 5.063040 34 H 1.079101 2.123215 3.389754 3.843800 3.391025 35 H 3.388375 2.139210 1.084526 2.167361 3.379733 36 H 3.944283 4.863322 4.851977 3.891947 2.678764 37 H 7.254622 8.451219 9.125322 8.749275 7.655092 38 H 8.975681 10.078644 10.552841 10.035168 8.985259 39 H 11.031274 12.026982 12.331312 11.727445 10.763830 40 H 9.856134 10.565029 10.384192 9.518837 8.775196 41 H 7.454309 8.250877 8.166812 7.307625 6.443739 42 H 4.061335 5.011804 5.103530 4.177753 2.932276 43 H 4.392451 5.618052 6.104441 5.448474 4.159938 21 22 23 24 25 21 C 0.000000 22 C 1.382826 0.000000 23 C 3.793036 2.425034 0.000000 24 C 3.527406 2.222022 1.393115 0.000000 25 C 4.798575 3.597958 2.544307 1.468283 0.000000 26 C 6.015041 4.722030 3.012384 2.501616 1.397126 27 C 7.207961 5.974590 4.393093 3.767488 2.414540 28 C 7.398565 6.315926 5.202678 4.255386 2.787317 29 C 6.453389 5.531618 4.953049 3.747518 2.414461 30 C 5.091459 4.150599 3.779915 2.472142 1.397675 31 C 8.775957 7.728012 6.605692 5.683514 4.215462 32 H 6.484191 7.728417 9.833361 9.944572 11.271559 33 H 4.653199 5.332319 6.744768 7.321317 8.770742 34 H 3.867008 4.577252 6.213302 6.551026 7.915363 35 H 5.998911 7.045086 9.116416 8.856012 9.880033 36 H 1.080505 2.085884 4.455175 3.865676 4.915635 37 H 4.835817 3.483720 1.076972 2.223988 2.929047 38 H 6.196759 4.835499 2.706502 2.735155 2.157721 39 H 8.141761 6.862364 5.047390 4.641311 3.394984 40 H 6.931035 6.170200 5.894852 4.613006 3.395210 41 H 4.456868 3.756223 4.048089 2.657633 2.139977 42 H 2.695353 3.896861 6.108444 5.917586 7.108334 43 H 2.832605 3.576378 5.317494 5.502842 6.823000 26 27 28 29 30 26 C 0.000000 27 C 1.382035 0.000000 28 C 2.404001 1.397495 0.000000 29 C 2.783004 2.421319 1.397700 0.000000 30 C 2.410499 2.783389 2.404165 1.381727 0.000000 31 C 3.708796 2.445702 1.428146 2.448107 3.710288 32 H 12.435379 13.669019 13.850524 12.821038 11.501506 33 H 9.645800 10.994505 11.532415 10.818027 9.445477 34 H 8.921890 10.197385 10.571087 9.743365 8.401928 35 H 11.125243 12.142556 12.049071 10.913953 9.776229 36 H 6.239670 7.306164 7.292232 6.200659 4.906402 37 H 2.878592 4.208541 5.252178 5.286935 4.299236 38 H 1.080668 2.125146 3.377189 3.863582 3.396197 39 H 2.141969 1.080049 2.149792 3.398608 3.863415 40 H 3.863159 3.398522 2.149807 1.080178 2.141855 41 H 3.384334 3.863093 3.387746 2.141900 1.079801 42 H 8.305810 9.452742 9.564157 8.548788 7.265896 43 H 7.825854 9.078099 9.441938 8.634234 7.309184 31 32 33 34 35 31 C 0.000000 32 H 15.201166 0.000000 33 H 12.951882 4.152184 0.000000 34 H 11.955251 4.964252 3.560726 0.000000 35 H 13.251099 5.579641 7.024144 4.254083 0.000000 36 H 8.606783 6.629522 5.416629 4.505782 5.822570 37 H 6.582868 10.696237 7.375468 6.956325 10.033574 38 H 4.568866 12.464622 9.388433 8.837378 11.406380 39 H 2.663615 14.570580 11.724455 11.010640 13.108402 40 H 2.667043 13.135322 11.430811 10.256629 11.029497 41 H 4.586999 10.725047 8.990059 7.847387 8.914851 42 H 10.885325 4.574227 3.829846 4.517606 6.137535 43 H 10.816962 5.148439 2.784121 4.424753 7.181986 36 37 38 39 40 36 H 0.000000 37 H 5.529373 0.000000 38 H 6.592582 2.209894 0.000000 39 H 8.304798 4.652899 2.449318 0.000000 40 H 6.521689 6.307821 4.943704 4.288407 0.000000 41 H 4.095536 4.776704 4.284276 4.943136 2.476075 42 H 2.678932 7.081437 8.471510 10.381574 8.886890 43 H 3.385866 6.143138 7.773441 9.895062 9.165693 41 42 43 41 H 0.000000 42 H 6.528446 0.000000 43 H 6.793442 1.780319 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3366378 0.0584630 0.0557306 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.4821802942 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.4469343148 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-47478.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= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2288. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 2975 2890. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2288. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2867 2042. Error on total polarization charges = 0.00602 SCF Done: E(RPW6B95D3) = -1756.79213802 A.U. after 5 cycles NFock= 5 Conv=0.19D-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 -0.000000575 -0.000000076 -0.000000176 2 9 -0.000000987 0.000001118 0.000000379 3 9 0.000000471 -0.000000150 0.000000028 4 8 -0.000000861 -0.000000090 -0.000000196 5 1 -0.000000905 0.000000221 -0.000000059 6 7 -0.000001372 -0.000000475 -0.000000550 7 7 -0.000000536 -0.000000545 -0.000000403 8 7 -0.000000707 -0.000000569 -0.000000462 9 7 0.000000355 -0.000000043 0.000000031 10 7 0.000002024 0.000000130 0.000000500 11 6 -0.000000889 -0.000000477 -0.000000446 12 6 -0.000001151 -0.000000531 -0.000000530 13 6 -0.000000396 -0.000000593 -0.000000393 14 6 -0.000000388 -0.000000118 -0.000000167 15 6 -0.000000295 0.000000189 0.000000077 16 6 -0.000000678 0.000000532 0.000000124 17 6 -0.000000635 0.000000819 0.000000298 18 6 -0.000000187 0.000000826 0.000000405 19 6 0.000000172 0.000000527 0.000000297 20 6 0.000000096 0.000000182 0.000000130 21 6 -0.000000002 -0.000000139 -0.000000089 22 6 -0.000000046 -0.000000083 -0.000000019 23 6 -0.000000238 -0.000000037 -0.000000100 24 6 0.000000237 -0.000000034 0.000000046 25 6 0.000000610 0.000000005 0.000000129 26 6 0.000000521 -0.000000011 0.000000089 27 6 0.000000868 0.000000039 0.000000207 28 6 0.000001346 0.000000066 0.000000324 29 6 0.000001452 0.000000077 0.000000366 30 6 0.000001091 0.000000035 0.000000249 31 6 0.000001724 0.000000099 0.000000421 32 1 -0.000000915 -0.000000448 -0.000000435 33 1 -0.000001391 -0.000000542 -0.000000586 34 1 -0.000001039 0.000000527 0.000000061 35 1 -0.000000139 0.000001100 0.000000553 36 1 0.000000359 -0.000000133 0.000000006 37 1 -0.000000423 -0.000000027 -0.000000107 38 1 0.000000155 -0.000000048 0.000000009 39 1 0.000000800 0.000000013 0.000000180 40 1 0.000001813 0.000000112 0.000000446 41 1 0.000001162 0.000000055 0.000000274 42 1 -0.000000019 -0.000000682 -0.000000374 43 1 -0.000000481 -0.000000824 -0.000000537 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002024 RMS 0.000000593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000069 RMS 0.000000013 Search for a local minimum. Step number 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= -2.41D-11 DEPred=-1.31D-12 R= 1.85D+01 Trust test= 1.85D+01 RLast= 4.21D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 ITU= -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 0 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 Eigenvalues --- 0.00118 0.00374 0.00562 0.00670 0.01092 Eigenvalues --- 0.01192 0.01448 0.01524 0.01620 0.01842 Eigenvalues --- 0.01854 0.01887 0.01987 0.02093 0.02122 Eigenvalues --- 0.02124 0.02156 0.02182 0.02189 0.02216 Eigenvalues --- 0.02229 0.02235 0.02254 0.02260 0.02309 Eigenvalues --- 0.02316 0.02379 0.02430 0.02508 0.02523 Eigenvalues --- 0.02589 0.03442 0.04340 0.05220 0.05444 Eigenvalues --- 0.05612 0.06220 0.06337 0.07063 0.07480 Eigenvalues --- 0.08066 0.08121 0.09301 0.12795 0.13340 Eigenvalues --- 0.15384 0.15740 0.15838 0.15917 0.15987 Eigenvalues --- 0.16002 0.16007 0.16011 0.16043 0.16127 Eigenvalues --- 0.16250 0.16658 0.19948 0.21680 0.22053 Eigenvalues --- 0.22840 0.23067 0.23343 0.23425 0.23656 Eigenvalues --- 0.23944 0.24360 0.24790 0.24909 0.24939 Eigenvalues --- 0.25208 0.25849 0.25875 0.26305 0.26692 Eigenvalues --- 0.27597 0.31336 0.33003 0.34352 0.34673 Eigenvalues --- 0.34937 0.35396 0.35500 0.35800 0.35862 Eigenvalues --- 0.35884 0.35951 0.35999 0.36098 0.36286 Eigenvalues --- 0.36454 0.36566 0.37041 0.38380 0.39857 Eigenvalues --- 0.40607 0.41202 0.41747 0.42306 0.43012 Eigenvalues --- 0.43751 0.44637 0.45067 0.46122 0.46270 Eigenvalues --- 0.46810 0.47257 0.47452 0.47828 0.49460 Eigenvalues --- 0.49959 0.51695 0.52344 0.52817 0.53536 Eigenvalues --- 0.53623 0.54434 0.54755 0.56347 0.57064 Eigenvalues --- 0.60987 0.67491 1.28703 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 193 192 191 190 189 188 187 186 185 184 RFO step: Lambda=-2.25536220D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.17850229D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001368 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34424 -0.00000 0.00000 -0.00000 -0.00000 3.34424 R2 3.19374 -0.00000 0.00000 -0.00000 -0.00000 3.19374 R3 2.53761 0.00000 0.00000 0.00000 0.00000 2.53761 R4 2.57882 0.00000 0.00000 0.00000 0.00000 2.57882 R5 1.82276 -0.00000 0.00000 -0.00000 -0.00000 1.82276 R6 2.66387 0.00000 0.00000 0.00000 0.00000 2.66387 R7 2.56532 -0.00000 0.00000 0.00000 0.00000 2.56532 R8 2.48643 0.00000 0.00000 0.00000 0.00000 2.48643 R9 2.55376 0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48837 -0.00000 0.00000 -0.00000 -0.00000 2.48837 R11 2.54294 0.00000 0.00000 -0.00000 -0.00000 2.54294 R12 2.71707 0.00000 0.00000 0.00000 0.00000 2.71707 R13 2.52435 -0.00000 0.00000 -0.00000 -0.00000 2.52435 R14 2.53347 0.00000 0.00000 0.00000 0.00000 2.53347 R15 2.18966 -0.00000 0.00000 0.00000 0.00000 2.18966 R16 2.03527 0.00000 0.00000 0.00000 0.00000 2.03527 R17 2.03345 -0.00000 0.00000 0.00000 0.00000 2.03345 R18 2.91675 0.00000 0.00000 -0.00000 -0.00000 2.91675 R19 2.04768 0.00000 0.00000 0.00000 0.00000 2.04768 R20 2.05702 0.00000 0.00000 0.00000 0.00000 2.05702 R21 2.95420 -0.00000 0.00000 -0.00000 -0.00000 2.95420 R22 2.77511 -0.00000 0.00000 -0.00000 -0.00000 2.77511 R23 2.63483 -0.00000 0.00000 0.00000 0.00000 2.63483 R24 2.62753 -0.00000 0.00000 0.00000 0.00000 2.62753 R25 2.61390 0.00000 0.00000 -0.00000 -0.00000 2.61390 R26 2.03921 0.00000 0.00000 0.00000 0.00000 2.03921 R27 2.63618 0.00000 0.00000 0.00000 0.00000 2.63618 R28 2.59433 0.00000 0.00000 0.00000 0.00000 2.59433 R29 2.04946 0.00000 0.00000 0.00000 0.00000 2.04946 R30 2.57046 0.00000 0.00000 0.00000 0.00000 2.57046 R31 2.61316 -0.00000 0.00000 0.00000 0.00000 2.61316 R32 2.04186 0.00000 0.00000 0.00000 0.00000 2.04186 R33 2.63261 0.00000 0.00000 0.00000 0.00000 2.63261 R34 2.03518 -0.00000 0.00000 -0.00000 -0.00000 2.03518 R35 2.77465 -0.00000 0.00000 0.00000 0.00000 2.77465 R36 2.64018 -0.00000 0.00000 0.00000 0.00000 2.64018 R37 2.64122 -0.00000 0.00000 0.00000 0.00000 2.64122 R38 2.61167 0.00000 0.00000 0.00000 0.00000 2.61167 R39 2.04217 0.00000 0.00000 -0.00000 -0.00000 2.04217 R40 2.64088 -0.00000 0.00000 -0.00000 -0.00000 2.64088 R41 2.04100 0.00000 0.00000 0.00000 0.00000 2.04100 R42 2.64127 -0.00000 0.00000 -0.00000 -0.00000 2.64127 R43 2.69881 -0.00000 0.00000 -0.00000 -0.00000 2.69881 R44 2.61109 0.00000 0.00000 0.00000 0.00000 2.61109 R45 2.04124 0.00000 0.00000 -0.00000 -0.00000 2.04124 R46 2.04053 0.00000 0.00000 -0.00000 -0.00000 2.04053 A1 1.55286 -0.00000 0.00000 -0.00000 -0.00000 1.55286 A2 1.89948 0.00000 0.00000 0.00000 0.00000 1.89948 A3 1.78828 -0.00000 0.00000 -0.00000 -0.00000 1.78828 A4 1.78391 0.00000 0.00000 0.00000 0.00000 1.78391 A5 1.91521 -0.00000 0.00000 0.00000 0.00000 1.91521 A6 2.10281 -0.00000 0.00000 -0.00000 -0.00000 2.10281 A7 2.25650 0.00000 0.00000 0.00000 0.00000 2.25650 A8 1.95894 -0.00000 0.00000 0.00000 0.00000 1.95894 A9 2.01197 -0.00000 0.00000 0.00000 0.00000 2.01197 A10 2.15007 -0.00000 0.00000 -0.00000 -0.00000 2.15007 A11 2.12112 0.00000 0.00000 0.00000 0.00000 2.12112 A12 1.92524 0.00000 0.00000 0.00000 0.00000 1.92524 A13 2.21875 -0.00000 0.00000 0.00000 0.00000 2.21875 A14 2.13919 -0.00000 0.00000 -0.00000 -0.00000 2.13919 A15 1.93450 0.00000 0.00000 0.00000 0.00000 1.93450 A16 1.87756 -0.00000 0.00000 -0.00000 -0.00000 1.87756 A17 1.91910 -0.00000 0.00000 0.00000 0.00000 1.91910 A18 1.92570 -0.00000 0.00000 -0.00000 -0.00000 1.92570 A19 1.88581 -0.00000 0.00000 0.00000 0.00000 1.88581 A20 1.92151 0.00000 0.00000 -0.00000 -0.00000 1.92151 A21 1.83263 0.00000 0.00000 0.00000 0.00000 1.83263 A22 1.94308 0.00000 0.00000 0.00000 0.00000 1.94308 A23 1.95931 -0.00000 0.00000 -0.00000 -0.00000 1.95931 A24 1.91532 -0.00000 0.00000 0.00000 0.00000 1.91532 A25 1.97051 0.00000 0.00000 0.00000 0.00000 1.97051 A26 1.84494 0.00000 0.00000 -0.00000 -0.00000 1.84494 A27 2.09276 0.00000 0.00000 0.00000 0.00000 2.09276 A28 2.11351 -0.00000 0.00000 -0.00000 -0.00000 2.11351 A29 2.07288 0.00000 0.00000 -0.00000 -0.00000 2.07288 A30 2.07531 0.00000 0.00000 -0.00000 -0.00000 2.07531 A31 2.13493 -0.00000 0.00000 -0.00000 -0.00000 2.13493 A32 2.07045 -0.00000 0.00000 0.00000 0.00000 2.07045 A33 2.06678 -0.00000 0.00000 0.00000 0.00000 2.06678 A34 2.08972 0.00000 0.00000 0.00000 0.00000 2.08972 A35 2.12474 -0.00000 0.00000 -0.00000 -0.00000 2.12474 A36 2.05626 0.00000 0.00000 0.00000 0.00000 2.05626 A37 2.07205 -0.00000 0.00000 -0.00000 -0.00000 2.07205 A38 2.15264 0.00000 0.00000 0.00000 0.00000 2.15264 A39 2.11738 -0.00000 0.00000 -0.00000 -0.00000 2.11738 A40 2.05698 -0.00000 0.00000 -0.00000 -0.00000 2.05698 A41 2.11133 0.00000 0.00000 0.00000 0.00000 2.11133 A42 2.11337 0.00000 0.00000 0.00000 0.00000 2.11337 A43 2.22921 -0.00000 0.00000 -0.00000 -0.00000 2.22921 A44 2.04357 0.00000 0.00000 0.00000 0.00000 2.04357 A45 2.01020 0.00000 0.00000 0.00000 0.00000 2.01020 A46 1.96628 0.00000 0.00000 0.00000 0.00000 1.96628 A47 2.19193 -0.00000 0.00000 -0.00000 -0.00000 2.19193 A48 2.12377 0.00000 0.00000 0.00000 0.00000 2.12377 A49 1.94758 0.00000 0.00000 0.00000 0.00000 1.94758 A50 2.10236 -0.00000 0.00000 -0.00000 -0.00000 2.10236 A51 2.23321 -0.00000 0.00000 0.00000 0.00000 2.23321 A52 1.99908 -0.00000 0.00000 -0.00000 -0.00000 1.99908 A53 2.09328 -0.00000 0.00000 -0.00000 -0.00000 2.09328 A54 2.19076 0.00000 0.00000 0.00000 0.00000 2.19076 A55 2.12246 -0.00000 0.00000 0.00000 0.00000 2.12246 A56 2.08037 0.00000 0.00000 -0.00000 -0.00000 2.08037 A57 2.08036 0.00000 0.00000 -0.00000 -0.00000 2.08036 A58 2.10554 -0.00000 0.00000 0.00000 0.00000 2.10554 A59 2.10442 0.00000 0.00000 0.00000 0.00000 2.10442 A60 2.07321 0.00000 0.00000 -0.00000 -0.00000 2.07321 A61 2.08986 0.00000 0.00000 0.00000 0.00000 2.08986 A62 2.10170 -0.00000 0.00000 -0.00000 -0.00000 2.10170 A63 2.09162 -0.00000 0.00000 0.00000 0.00000 2.09162 A64 2.09527 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0.00408 D9 3.13865 -0.00000 0.00000 -0.00000 -0.00000 3.13865 D10 -0.01312 0.00000 0.00000 0.00000 0.00000 -0.01312 D11 3.13016 0.00000 0.00000 0.00000 0.00000 3.13016 D12 -0.01427 -0.00000 0.00000 0.00000 0.00000 -0.01427 D13 -3.02741 -0.00000 0.00000 -0.00000 -0.00000 -3.02741 D14 0.00631 0.00000 0.00000 0.00000 0.00000 0.00631 D15 -3.12838 -0.00000 0.00000 -0.00000 -0.00000 -3.12838 D16 0.01816 -0.00000 0.00000 -0.00000 -0.00000 0.01816 D17 -3.12503 -0.00000 0.00000 -0.00000 -0.00000 -3.12503 D18 3.01664 -0.00000 0.00000 0.00000 0.00000 3.01664 D19 -0.12655 0.00000 0.00000 0.00000 0.00000 -0.12655 D20 1.74106 -0.00000 0.00000 0.00000 0.00000 1.74106 D21 -0.36561 0.00000 0.00000 0.00000 0.00000 -0.36561 D22 -2.45820 0.00000 0.00000 0.00000 0.00000 -2.45820 D23 -1.24411 -0.00000 0.00000 -0.00000 -0.00000 -1.24411 D24 2.93240 -0.00000 0.00000 -0.00000 -0.00000 2.93240 D25 0.83981 0.00000 0.00000 -0.00000 -0.00000 0.83981 D26 0.00822 -0.00000 0.00000 -0.00000 -0.00000 0.00822 D27 -3.08352 -0.00000 0.00000 -0.00000 -0.00000 -3.08352 D28 -0.01022 0.00000 0.00000 0.00000 0.00000 -0.01022 D29 -3.14069 0.00000 0.00000 -0.00000 -0.00000 -3.14069 D30 1.21083 0.00000 0.00000 0.00000 0.00000 1.21083 D31 -0.87924 0.00000 0.00000 0.00000 0.00000 -0.87924 D32 -2.93236 -0.00000 0.00000 0.00000 0.00000 -2.93236 D33 -2.99446 0.00000 0.00000 0.00000 0.00000 -2.99446 D34 1.19865 -0.00000 0.00000 0.00000 0.00000 1.19865 D35 -0.85447 -0.00000 0.00000 0.00000 0.00000 -0.85447 D36 -0.89297 0.00000 0.00000 0.00000 0.00000 -0.89297 D37 -2.98304 -0.00000 0.00000 0.00000 0.00000 -2.98304 D38 1.24702 -0.00000 0.00000 0.00000 0.00000 1.24702 D39 -0.07081 -0.00000 0.00000 0.00000 0.00000 -0.07081 D40 -3.11477 -0.00000 0.00000 0.00000 0.00000 -3.11477 D41 1.95042 0.00000 0.00000 0.00000 0.00000 1.95042 D42 -1.09354 0.00000 0.00000 0.00000 0.00000 -1.09354 D43 -2.20289 0.00000 0.00000 0.00000 0.00000 -2.20289 D44 1.03634 0.00000 0.00000 0.00000 0.00000 1.03634 D45 0.08882 -0.00000 0.00000 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0.00000 -3.10264 D64 0.10828 0.00000 0.00000 0.00000 0.00000 0.10828 D65 0.10687 0.00000 0.00000 0.00000 0.00000 0.10687 D66 -2.96539 -0.00000 0.00000 0.00000 0.00000 -2.96539 D67 -0.04617 -0.00000 0.00000 -0.00000 -0.00000 -0.04617 D68 3.02264 -0.00000 0.00000 -0.00000 -0.00000 3.02264 D69 3.03001 -0.00000 0.00000 -0.00000 -0.00000 3.03001 D70 -0.05150 0.00000 0.00000 0.00000 0.00000 -0.05150 D71 0.09394 -0.00000 0.00000 -0.00000 -0.00000 0.09394 D72 -3.10423 -0.00000 0.00000 0.00000 0.00000 -3.10423 D73 -3.07043 -0.00000 0.00000 -0.00000 -0.00000 -3.07043 D74 0.01459 -0.00000 0.00000 0.00000 0.00000 0.01459 D75 0.00763 0.00000 0.00000 -0.00000 -0.00000 0.00762 D76 3.13737 0.00000 0.00000 0.00000 0.00000 3.13738 D77 -3.12421 -0.00000 0.00000 -0.00000 -0.00000 -3.12421 D78 0.00554 -0.00000 0.00000 -0.00000 -0.00000 0.00554 D79 -3.06105 -0.00000 0.00000 -0.00002 -0.00002 -3.06107 D80 0.08039 -0.00000 0.00000 -0.00002 -0.00002 0.08037 D81 0.09298 -0.00000 0.00000 -0.00002 -0.00002 0.09295 D82 -3.04877 -0.00000 0.00000 -0.00002 -0.00002 -3.04879 D83 -3.13844 0.00000 0.00000 -0.00000 -0.00000 -3.13844 D84 0.01037 -0.00000 0.00000 -0.00000 -0.00000 0.01037 D85 0.00331 0.00000 0.00000 -0.00000 -0.00000 0.00330 D86 -3.13107 -0.00000 0.00000 -0.00000 -0.00000 -3.13107 D87 3.13867 0.00000 0.00000 0.00000 0.00000 3.13867 D88 -0.00176 -0.00000 0.00000 0.00000 0.00000 -0.00176 D89 -0.00307 0.00000 0.00000 0.00000 0.00000 -0.00307 D90 3.13968 -0.00000 0.00000 0.00000 0.00000 3.13969 D91 -0.00119 -0.00000 0.00000 0.00000 0.00000 -0.00119 D92 -3.14033 -0.00000 0.00000 -0.00000 -0.00000 -3.14033 D93 3.13330 -0.00000 0.00000 0.00000 0.00000 3.13331 D94 -0.00583 0.00000 0.00000 0.00000 0.00000 -0.00583 D95 -0.00119 0.00000 0.00000 0.00000 0.00000 -0.00119 D96 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 D97 3.13796 0.00000 0.00000 0.00000 0.00000 3.13796 D98 -0.00250 0.00000 0.00000 0.00000 0.00000 -0.00250 D99 0.00142 0.00000 0.00000 -0.00000 -0.00000 0.00142 D100 -3.14100 0.00000 0.00000 -0.00000 -0.00000 -3.14100 D101 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D102 -0.00054 0.00000 0.00000 0.00000 0.00000 -0.00054 D103 0.00073 -0.00000 0.00000 -0.00000 -0.00000 0.00073 D104 3.14114 0.00000 0.00000 -0.00000 -0.00000 3.14114 D105 -3.14003 -0.00000 0.00000 -0.00000 -0.00000 -3.14003 D106 0.00038 0.00000 0.00000 -0.00000 -0.00000 0.00038 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=-1.468440D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230422 5.330084 7.763597 2 9 0 -0.203581 7.355431 1.467818 3 9 0 3.054935 10.102380 4.835540 4 8 0 2.795744 5.892481 5.092401 5 1 0 1.848584 5.713661 5.056491 6 7 0 4.825375 6.250012 1.486282 7 7 0 4.794779 8.246445 2.543002 8 7 0 4.713262 7.233242 3.433530 9 7 0 1.924307 7.702738 8.770838 10 7 0 -0.168176 9.200036 15.905341 11 6 0 4.864256 7.603938 1.395708 12 6 0 4.719669 6.055153 2.783236 13 6 0 4.478086 7.503268 4.826039 14 6 0 2.992693 7.285280 5.184378 15 6 0 2.086295 8.055939 4.170265 16 6 0 1.291248 7.347093 3.270551 17 6 0 0.557313 8.048033 2.330703 18 6 0 0.529600 9.442644 2.312421 19 6 0 1.357717 10.111255 3.179560 20 6 0 2.141000 9.441473 4.067297 21 6 0 2.641613 7.810411 6.510102 22 6 0 2.259318 7.094469 7.629693 23 6 0 1.765549 5.490817 9.380487 24 6 0 1.654980 6.829082 9.751420 25 6 0 1.266452 7.316553 11.080808 26 6 0 1.070459 6.442317 12.152843 27 6 0 0.701236 6.922706 13.394986 28 6 0 0.523252 8.296111 13.582259 29 6 0 0.719713 9.179047 12.516711 30 6 0 1.088508 8.688658 11.278696 31 6 0 0.141665 8.795878 14.864533 32 1 0 4.952240 8.129954 0.460008 33 1 0 4.647784 5.110995 3.294407 34 1 0 1.281010 6.268622 3.235137 35 1 0 -0.185322 9.941263 1.667082 36 1 0 2.660964 8.883477 6.635186 37 1 0 1.585629 4.618594 9.986065 38 1 0 1.211408 5.378266 12.027260 39 1 0 0.551805 6.243776 14.221564 40 1 0 0.581630 10.239932 12.665840 41 1 0 1.242853 9.360576 10.447627 42 1 0 4.763425 8.531820 5.012634 43 1 0 5.075300 6.832094 5.440655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.047215 0.000000 3 F 5.659342 5.431870 0.000000 4 O 2.787681 4.926843 4.225684 0.000000 5 H 2.760681 4.448074 4.556858 0.964561 0.000000 6 N 6.854541 5.149048 5.403029 4.153471 4.679246 7 N 6.506589 5.189753 3.424511 4.004587 4.627384 8 N 5.341909 5.296631 3.598282 2.868165 3.626225 9 N 2.595714 7.614633 4.745858 4.191340 4.214088 10 N 9.328333 14.554927 11.564738 11.689500 11.572367 11 C 7.256550 5.074439 4.620422 4.568738 5.105757 12 C 5.614808 5.259225 4.833563 3.010015 3.677966 13 C 4.289985 5.763464 2.963246 2.344325 3.189057 14 C 3.325090 4.902439 2.839298 1.409658 1.948159 15 C 4.512549 3.610743 2.359825 2.456462 2.515585 16 C 5.013765 2.341886 3.626484 2.774625 2.483607 17 C 6.301022 1.342844 4.090558 4.157398 3.814000 18 C 7.037134 2.367988 3.630247 5.046519 4.814036 19 C 6.680914 3.600317 2.371265 4.850251 4.806522 20 C 5.529389 4.075037 1.364651 3.751648 3.867892 21 C 2.809333 5.807475 2.868469 2.389997 2.671748 22 C 1.769695 6.640984 4.181845 2.858387 2.949017 23 C 1.690052 8.364484 6.601937 4.428354 4.330531 24 C 2.555302 8.505842 6.069615 4.887230 4.829493 25 C 3.984870 9.724818 7.068443 6.342534 6.261034 26 C 4.674190 10.799385 8.418856 7.288948 7.175976 27 C 6.048752 11.969264 9.429441 8.624456 8.503453 28 C 6.750450 12.172627 9.283163 9.111495 9.006347 29 C 6.299908 11.236373 8.081225 8.380441 8.302899 30 C 4.993987 9.985004 6.883292 7.000250 6.938599 31 C 8.173000 13.478355 10.524961 10.534154 10.421676 32 H 8.281907 5.310185 5.160960 5.578156 6.049694 33 H 5.085793 5.648864 5.461335 2.696953 3.362092 34 H 4.721142 2.551192 4.517277 2.425970 1.986819 35 H 8.016626 2.593563 4.534792 6.083765 5.787701 36 H 3.753036 6.102642 2.208996 3.368145 3.633176 37 H 2.421021 9.124258 7.665421 5.199530 5.056582 38 H 4.384009 10.835737 8.799812 7.132097 7.007861 39 H 6.734830 12.824369 10.452365 9.407459 9.271528 40 H 7.131417 11.590194 8.212780 9.008862 8.943964 41 H 4.942082 9.313955 5.943857 6.566399 6.536914 42 H 4.922907 6.214561 2.327436 3.293059 4.054656 43 H 3.968051 6.627511 3.891376 2.490086 3.436593 6 7 8 9 10 6 N 0.000000 7 N 2.259058 0.000000 8 N 2.184281 1.351394 0.000000 9 N 7.974419 6.879038 6.040328 0.000000 10 N 15.541797 14.286090 13.536721 7.584294 0.000000 11 C 1.357510 1.316787 2.076760 7.940127 15.440284 12 C 1.315764 2.205701 1.345666 6.810283 14.351688 13 C 3.584025 2.421747 1.437812 4.703511 12.133331 14 C 4.255163 3.338894 2.455308 3.765424 11.340037 15 C 4.238832 3.165464 2.849662 4.616954 12.004316 16 C 4.108194 3.689565 3.427785 5.548009 12.853064 17 C 4.707683 4.247417 4.376303 6.592666 13.642736 18 C 5.415633 4.435742 4.862239 6.832541 13.612980 19 C 5.459033 3.961832 4.427996 6.114276 12.849288 20 C 4.904378 3.285438 3.448837 5.019308 12.063576 21 C 5.695825 4.534769 3.753685 2.374247 9.904367 22 C 6.711129 5.799140 4.863012 1.335828 8.877640 23 C 8.500434 7.970001 6.862315 2.299885 7.750569 24 C 8.871258 7.989276 7.030802 1.340654 6.842227 25 C 10.288750 9.284822 8.388582 2.432668 5.374177 26 C 11.309814 10.463005 9.482721 3.708864 4.818763 27 C 12.620550 11.673686 10.743529 4.846349 3.499141 28 C 13.000286 11.836959 11.030983 5.046268 2.586864 29 C 12.128728 10.814377 10.111319 4.202629 3.503085 30 C 10.761159 9.499702 8.763773 2.821338 4.821474 31 C 14.401256 13.182316 12.410043 6.442506 1.158718 32 H 2.145581 2.092183 3.114969 8.855551 16.307116 33 H 2.144345 3.227579 2.127810 6.642722 14.104942 34 H 3.952387 4.091137 3.570743 5.754520 13.085389 35 H 6.226163 5.333015 5.869399 7.741115 14.257550 36 H 6.175032 4.658856 4.145577 2.549082 9.697424 37 H 9.241417 8.880267 7.717137 3.332180 7.687865 38 H 11.177339 10.536515 9.463410 4.063949 5.616822 39 H 13.433200 12.585798 11.605105 5.807129 3.477492 40 H 12.606004 11.144346 10.552067 4.838509 3.483958 41 H 10.139812 8.737308 8.109677 2.454471 5.639452 42 H 4.200672 2.486263 2.045090 4.782474 11.975736 43 H 4.004790 3.236583 2.078591 4.666573 11.941978 11 12 13 14 15 11 C 0.000000 12 C 2.084437 0.000000 13 C 3.453467 2.515639 0.000000 14 C 4.237725 3.203302 1.543477 0.000000 15 C 3.952157 3.586316 2.540896 1.563297 0.000000 16 C 4.043191 3.696033 3.549630 2.561537 1.394291 17 C 4.429582 4.636978 4.679309 3.828358 2.392036 18 C 4.796920 5.408645 5.066556 4.355362 2.792459 19 C 4.665252 5.283158 4.387390 3.831263 2.395129 20 C 4.234388 4.445841 3.129584 2.573405 1.390431 21 C 5.580305 4.613976 2.510586 1.468524 2.417333 22 C 6.775532 5.533683 3.598684 2.560042 3.594719 23 C 8.821790 7.250450 5.670169 4.725814 5.816283 24 C 8.984308 7.651592 5.716978 4.780739 5.730663 25 C 10.335761 9.075546 7.033605 6.144004 6.998174 26 C 11.465523 10.062612 8.149822 7.277711 8.207146 27 C 12.719179 11.380232 9.382351 8.532076 9.396706 28 C 12.955132 11.800453 9.640576 8.811602 9.543920 29 C 11.972256 10.977198 8.722387 7.906699 8.531827 30 C 10.635147 9.606951 7.384523 6.537286 7.205949 31 C 14.322460 13.207098 11.011211 10.203709 10.894791 32 H 1.077018 3.123504 4.436190 5.183914 4.688830 33 H 3.141129 1.076057 2.845640 3.322474 4.000132 34 H 4.243374 3.474789 3.778441 2.786214 2.171969 35 H 5.570904 6.356618 6.137605 5.433727 3.870479 36 H 5.826135 5.203383 2.912030 2.183832 2.662874 37 H 9.667260 7.985403 6.581302 5.669854 6.774182 38 H 11.459792 9.910502 8.188065 7.323573 8.346720 39 H 13.599628 12.175468 10.260502 9.418779 10.327982 40 H 12.341200 11.502243 9.172468 8.397348 8.899923 41 H 9.906442 9.041956 6.746746 5.922043 6.466742 42 H 3.735410 3.332568 1.083584 2.172291 2.846590 43 H 4.123334 2.791412 1.088527 2.146697 3.470712 16 17 18 19 20 16 C 0.000000 17 C 1.383217 0.000000 18 C 2.426819 1.395005 0.000000 19 C 2.766458 2.370251 1.372861 0.000000 20 C 2.396520 2.732306 2.382478 1.360228 0.000000 21 C 3.540175 4.676339 4.974465 4.246738 2.979642 22 C 4.472482 5.646716 6.064588 5.451382 4.267679 23 C 6.403284 7.595963 8.191585 7.743790 6.631639 24 C 6.511705 7.599852 7.964665 7.351896 6.274556 25 C 7.810357 8.809216 9.052504 8.381433 7.380343 26 C 8.930984 9.965745 10.301863 9.698631 8.690054 27 C 10.150488 11.122295 11.366741 10.721602 9.768464 28 C 10.383726 11.254342 11.328010 10.592791 9.719231 29 C 9.443208 10.249894 10.209464 9.405235 8.572136 30 C 8.122271 8.986609 9.015262 8.227531 7.326578 31 C 11.740568 12.562999 12.574749 11.821489 10.999747 32 H 4.681334 4.777195 4.971351 4.923627 4.757697 33 H 4.033242 5.127073 6.056973 5.986680 5.063039 34 H 1.079101 2.123215 3.389754 3.843801 3.391025 35 H 3.388375 2.139210 1.084526 2.167361 3.379733 36 H 3.944283 4.863321 4.851977 3.891946 2.678764 37 H 7.254619 8.451216 9.125320 8.749274 7.655091 38 H 8.975668 10.078627 10.552826 10.035158 8.985255 39 H 11.031264 12.026968 12.331299 11.727436 10.763826 40 H 9.856141 10.565040 10.384202 9.518843 8.775198 41 H 7.454320 8.250891 8.166826 7.307634 6.443743 42 H 4.061336 5.011804 5.103530 4.177753 2.932275 43 H 4.392451 5.618053 6.104441 5.448474 4.159938 21 22 23 24 25 21 C 0.000000 22 C 1.382826 0.000000 23 C 3.793035 2.425034 0.000000 24 C 3.527406 2.222022 1.393115 0.000000 25 C 4.798575 3.597958 2.544308 1.468283 0.000000 26 C 6.015042 4.722031 3.012384 2.501616 1.397126 27 C 7.207962 5.974591 4.393093 3.767489 2.414540 28 C 7.398565 6.315926 5.202678 4.255386 2.787317 29 C 6.453387 5.531617 4.953050 3.747518 2.414461 30 C 5.091458 4.150598 3.779916 2.472142 1.397675 31 C 8.775956 7.728012 6.605693 5.683514 4.215462 32 H 6.484191 7.728417 9.833361 9.944572 11.271559 33 H 4.653199 5.332320 6.744769 7.321319 8.770743 34 H 3.867007 4.577251 6.213299 6.551023 7.915360 35 H 5.998910 7.045085 9.116413 8.856009 9.880029 36 H 1.080505 2.085884 4.455175 3.865677 4.915635 37 H 4.835817 3.483720 1.076972 2.223989 2.929048 38 H 6.196762 4.835501 2.706501 2.735155 2.157721 39 H 8.141763 6.862365 5.047390 4.641311 3.394985 40 H 6.931032 6.170199 5.894853 4.613006 3.395210 41 H 4.456865 3.756221 4.048090 2.657633 2.139977 42 H 2.695353 3.896861 6.108445 5.917587 7.108335 43 H 2.832606 3.576378 5.317495 5.502844 6.823002 26 27 28 29 30 26 C 0.000000 27 C 1.382035 0.000000 28 C 2.404001 1.397495 0.000000 29 C 2.783004 2.421319 1.397700 0.000000 30 C 2.410499 2.783389 2.404165 1.381727 0.000000 31 C 3.708796 2.445702 1.428146 2.448107 3.710288 32 H 12.435382 13.669021 13.850524 12.821035 11.501503 33 H 9.645805 10.994509 11.532416 10.818025 9.445474 34 H 8.921882 10.197377 10.571085 9.743368 8.401932 35 H 11.125232 12.142545 12.049067 10.913959 9.776235 36 H 6.239672 7.306166 7.292231 6.200657 4.906400 37 H 2.878592 4.208542 5.252179 5.286937 4.299238 38 H 1.080668 2.125146 3.377189 3.863581 3.396197 39 H 2.141969 1.080049 2.149792 3.398608 3.863415 40 H 3.863159 3.398522 2.149807 1.080178 2.141855 41 H 3.384334 3.863093 3.387746 2.141899 1.079801 42 H 8.305817 9.452748 9.564157 8.548781 7.265889 43 H 7.825864 9.078108 9.441939 8.634228 7.309177 31 32 33 34 35 31 C 0.000000 32 H 15.201165 0.000000 33 H 12.951883 4.152184 0.000000 34 H 11.955249 4.964255 3.560727 0.000000 35 H 13.251096 5.579642 7.024143 4.254083 0.000000 36 H 8.606782 6.629522 5.416629 4.505782 5.822569 37 H 6.582870 10.696237 7.375469 6.956322 10.033571 38 H 4.568866 12.464627 9.388441 8.837364 11.406362 39 H 2.663615 14.570584 11.724461 11.010628 13.108386 40 H 2.667043 13.135317 11.430807 10.256636 11.029509 41 H 4.586999 10.725042 8.990053 7.847397 8.914867 42 H 10.885325 4.574227 3.829846 4.517607 6.137535 43 H 10.816963 5.148439 2.784122 4.424754 7.181986 36 37 38 39 40 36 H 0.000000 37 H 5.529373 0.000000 38 H 6.592585 2.209891 0.000000 39 H 8.304800 4.652898 2.449317 0.000000 40 H 6.521686 6.307824 4.943704 4.288407 0.000000 41 H 4.095531 4.776707 4.284276 4.943136 2.476075 42 H 2.678932 7.081436 8.471523 10.381584 8.886878 43 H 3.385866 6.143138 7.773458 9.895074 9.165682 41 42 43 41 H 0.000000 42 H 6.528431 0.000000 43 H 6.793426 1.780319 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3366377 0.0584630 0.0557307 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.4822564180 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.4470104384 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-47478.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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3066. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 1217 919. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3066. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1196 802. Error on total polarization charges = 0.00602 SCF Done: E(RPW6B95D3) = -1756.79213802 A.U. after 5 cycles NFock= 5 Conv=0.31D-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 -0.000000568 -0.000000079 -0.000000157 2 9 -0.000000993 0.000001121 0.000000385 3 9 0.000000423 -0.000000137 0.000000009 4 8 -0.000000828 -0.000000070 -0.000000249 5 1 -0.000000908 0.000000232 -0.000000089 6 7 -0.000001298 -0.000000479 -0.000000524 7 7 -0.000000518 -0.000000532 -0.000000394 8 7 -0.000000680 -0.000000574 -0.000000442 9 7 0.000000344 -0.000000055 0.000000061 10 7 0.000002024 0.000000130 0.000000505 11 6 -0.000000959 -0.000000488 -0.000000461 12 6 -0.000001218 -0.000000533 -0.000000542 13 6 -0.000000360 -0.000000591 -0.000000400 14 6 -0.000000385 -0.000000173 -0.000000149 15 6 -0.000000330 0.000000240 0.000000015 16 6 -0.000000702 0.000000514 0.000000134 17 6 -0.000000616 0.000000815 0.000000303 18 6 -0.000000183 0.000000836 0.000000396 19 6 0.000000182 0.000000486 0.000000326 20 6 0.000000121 0.000000220 0.000000127 21 6 0.000000008 -0.000000108 -0.000000046 22 6 -0.000000027 -0.000000079 -0.000000077 23 6 -0.000000263 -0.000000042 -0.000000049 24 6 0.000000238 -0.000000033 0.000000026 25 6 0.000000620 0.000000000 0.000000134 26 6 0.000000513 -0.000000007 0.000000126 27 6 0.000000890 0.000000018 0.000000194 28 6 0.000001347 0.000000072 0.000000328 29 6 0.000001444 0.000000071 0.000000340 30 6 0.000001077 0.000000057 0.000000265 31 6 0.000001722 0.000000100 0.000000411 32 1 -0.000000911 -0.000000446 -0.000000430 33 1 -0.000001397 -0.000000543 -0.000000586 34 1 -0.000001034 0.000000530 0.000000057 35 1 -0.000000135 0.000001104 0.000000554 36 1 0.000000369 -0.000000146 0.000000003 37 1 -0.000000428 -0.000000026 -0.000000100 38 1 0.000000164 -0.000000044 0.000000010 39 1 0.000000806 0.000000017 0.000000179 40 1 0.000001807 0.000000110 0.000000445 41 1 0.000001153 0.000000049 0.000000276 42 1 -0.000000021 -0.000000710 -0.000000372 43 1 -0.000000493 -0.000000825 -0.000000545 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002024 RMS 0.000000593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000068 RMS 0.000000013 Search for a local minimum. Step number 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= -1.23D-11 DEPred=-1.47D-12 R= 8.36D+00 Trust test= 8.36D+00 RLast= 4.57D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 ITU= -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 0 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 Eigenvalues --- 0.00118 0.00374 0.00562 0.00670 0.01092 Eigenvalues --- 0.01192 0.01448 0.01524 0.01620 0.01842 Eigenvalues --- 0.01854 0.01887 0.01987 0.02093 0.02122 Eigenvalues --- 0.02124 0.02156 0.02182 0.02189 0.02216 Eigenvalues --- 0.02229 0.02235 0.02254 0.02260 0.02309 Eigenvalues --- 0.02316 0.02379 0.02430 0.02508 0.02523 Eigenvalues --- 0.02589 0.03442 0.04340 0.05220 0.05444 Eigenvalues --- 0.05612 0.06220 0.06337 0.07063 0.07480 Eigenvalues --- 0.08066 0.08121 0.09301 0.12795 0.13340 Eigenvalues --- 0.15384 0.15740 0.15838 0.15917 0.15987 Eigenvalues --- 0.16002 0.16007 0.16011 0.16043 0.16127 Eigenvalues --- 0.16250 0.16658 0.19948 0.21680 0.22053 Eigenvalues --- 0.22840 0.23067 0.23343 0.23425 0.23656 Eigenvalues --- 0.23944 0.24360 0.24790 0.24909 0.24939 Eigenvalues --- 0.25208 0.25849 0.25875 0.26305 0.26692 Eigenvalues --- 0.27597 0.31336 0.33003 0.34352 0.34673 Eigenvalues --- 0.34937 0.35396 0.35500 0.35800 0.35862 Eigenvalues --- 0.35884 0.35951 0.35999 0.36098 0.36286 Eigenvalues --- 0.36454 0.36566 0.37041 0.38380 0.39857 Eigenvalues --- 0.40607 0.41202 0.41747 0.42306 0.43012 Eigenvalues --- 0.43751 0.44637 0.45067 0.46122 0.46270 Eigenvalues --- 0.46810 0.47257 0.47452 0.47828 0.49460 Eigenvalues --- 0.49959 0.51695 0.52344 0.52817 0.53536 Eigenvalues --- 0.53623 0.54434 0.54755 0.56347 0.57064 Eigenvalues --- 0.60987 0.67491 1.28703 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 194 193 192 191 190 189 188 187 186 185 RFO step: Lambda=-1.84038369D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.17850229D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001118 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34424 0.00000 0.00000 0.00000 0.00000 3.34424 R2 3.19374 0.00000 0.00000 0.00000 0.00000 3.19374 R3 2.53761 -0.00000 0.00000 -0.00000 -0.00000 2.53761 R4 2.57882 -0.00000 0.00000 -0.00000 -0.00000 2.57882 R5 1.82276 0.00000 0.00000 0.00000 0.00000 1.82276 R6 2.66387 -0.00000 0.00000 -0.00000 -0.00000 2.66387 R7 2.56532 0.00000 0.00000 -0.00000 -0.00000 2.56532 R8 2.48643 -0.00000 0.00000 -0.00000 -0.00000 2.48643 R9 2.55376 -0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48837 0.00000 0.00000 0.00000 0.00000 2.48837 R11 2.54294 0.00000 0.00000 0.00000 0.00000 2.54294 R12 2.71707 -0.00000 0.00000 -0.00000 -0.00000 2.71707 R13 2.52435 0.00000 0.00000 0.00000 0.00000 2.52435 R14 2.53347 0.00000 0.00000 -0.00000 -0.00000 2.53347 R15 2.18966 0.00000 0.00000 0.00000 0.00000 2.18966 R16 2.03527 -0.00000 0.00000 -0.00000 -0.00000 2.03527 R17 2.03345 0.00000 0.00000 -0.00000 -0.00000 2.03345 R18 2.91675 -0.00000 0.00000 0.00000 0.00000 2.91675 R19 2.04768 -0.00000 0.00000 -0.00000 -0.00000 2.04768 R20 2.05702 -0.00000 0.00000 -0.00000 -0.00000 2.05702 R21 2.95420 0.00000 0.00000 0.00000 0.00000 2.95420 R22 2.77511 0.00000 0.00000 0.00000 0.00000 2.77511 R23 2.63483 0.00000 0.00000 -0.00000 -0.00000 2.63483 R24 2.62753 0.00000 0.00000 -0.00000 -0.00000 2.62753 R25 2.61390 -0.00000 0.00000 0.00000 0.00000 2.61390 R26 2.03921 -0.00000 0.00000 -0.00000 -0.00000 2.03921 R27 2.63618 0.00000 0.00000 -0.00000 -0.00000 2.63618 R28 2.59433 -0.00000 0.00000 -0.00000 -0.00000 2.59433 R29 2.04946 0.00000 0.00000 -0.00000 -0.00000 2.04946 R30 2.57046 -0.00000 0.00000 -0.00000 -0.00000 2.57046 R31 2.61316 0.00000 0.00000 0.00000 0.00000 2.61316 R32 2.04186 -0.00000 0.00000 -0.00000 -0.00000 2.04186 R33 2.63261 -0.00000 0.00000 -0.00000 -0.00000 2.63261 R34 2.03518 0.00000 0.00000 0.00000 0.00000 2.03518 R35 2.77465 0.00000 0.00000 -0.00000 -0.00000 2.77465 R36 2.64018 0.00000 0.00000 0.00000 0.00000 2.64018 R37 2.64122 0.00000 0.00000 -0.00000 -0.00000 2.64122 R38 2.61167 -0.00000 0.00000 -0.00000 -0.00000 2.61167 R39 2.04217 -0.00000 0.00000 0.00000 0.00000 2.04217 R40 2.64088 0.00000 0.00000 0.00000 0.00000 2.64088 R41 2.04100 -0.00000 0.00000 -0.00000 -0.00000 2.04100 R42 2.64127 -0.00000 0.00000 0.00000 0.00000 2.64127 R43 2.69881 -0.00000 0.00000 -0.00000 -0.00000 2.69881 R44 2.61109 -0.00000 0.00000 -0.00000 -0.00000 2.61109 R45 2.04124 -0.00000 0.00000 -0.00000 -0.00000 2.04124 R46 2.04053 -0.00000 0.00000 0.00000 0.00000 2.04053 A1 1.55286 0.00000 0.00000 0.00000 0.00000 1.55286 A2 1.89948 -0.00000 0.00000 -0.00000 -0.00000 1.89948 A3 1.78828 0.00000 0.00000 0.00000 0.00000 1.78828 A4 1.78391 -0.00000 0.00000 -0.00000 -0.00000 1.78391 A5 1.91521 0.00000 0.00000 -0.00000 -0.00000 1.91521 A6 2.10281 0.00000 0.00000 0.00000 0.00000 2.10281 A7 2.25650 -0.00000 0.00000 -0.00000 -0.00000 2.25650 A8 1.95894 0.00000 0.00000 -0.00000 -0.00000 1.95894 A9 2.01197 0.00000 0.00000 -0.00000 -0.00000 2.01197 A10 2.15007 0.00000 0.00000 0.00000 0.00000 2.15007 A11 2.12112 -0.00000 0.00000 -0.00000 -0.00000 2.12112 A12 1.92524 -0.00000 0.00000 -0.00000 -0.00000 1.92524 A13 2.21875 0.00000 0.00000 -0.00000 -0.00000 2.21875 A14 2.13919 0.00000 0.00000 0.00000 0.00000 2.13919 A15 1.93450 -0.00000 0.00000 -0.00000 -0.00000 1.93450 A16 1.87756 0.00000 0.00000 0.00000 0.00000 1.87756 A17 1.91910 0.00000 0.00000 -0.00000 -0.00000 1.91910 A18 1.92570 0.00000 0.00000 0.00000 0.00000 1.92570 A19 1.88581 0.00000 0.00000 -0.00000 -0.00000 1.88581 A20 1.92151 -0.00000 0.00000 0.00000 0.00000 1.92151 A21 1.83263 -0.00000 0.00000 -0.00000 -0.00000 1.83263 A22 1.94308 -0.00000 0.00000 -0.00000 -0.00000 1.94308 A23 1.95931 0.00000 0.00000 0.00000 0.00000 1.95931 A24 1.91532 0.00000 0.00000 -0.00000 -0.00000 1.91532 A25 1.97051 -0.00000 0.00000 -0.00000 -0.00000 1.97051 A26 1.84494 -0.00000 0.00000 0.00000 0.00000 1.84494 A27 2.09276 -0.00000 0.00000 -0.00000 -0.00000 2.09276 A28 2.11351 0.00000 0.00000 0.00000 0.00000 2.11351 A29 2.07288 0.00000 0.00000 0.00000 0.00000 2.07288 A30 2.07531 -0.00000 0.00000 0.00000 0.00000 2.07531 A31 2.13493 0.00000 0.00000 0.00000 0.00000 2.13493 A32 2.07045 0.00000 0.00000 -0.00000 -0.00000 2.07045 A33 2.06678 0.00000 0.00000 -0.00000 -0.00000 2.06678 A34 2.08972 -0.00000 0.00000 -0.00000 -0.00000 2.08972 A35 2.12474 -0.00000 0.00000 0.00000 0.00000 2.12474 A36 2.05626 -0.00000 0.00000 -0.00000 -0.00000 2.05626 A37 2.07205 0.00000 0.00000 0.00000 0.00000 2.07205 A38 2.15264 -0.00000 0.00000 -0.00000 -0.00000 2.15264 A39 2.11738 0.00000 0.00000 0.00000 0.00000 2.11738 A40 2.05698 0.00000 0.00000 0.00000 0.00000 2.05698 A41 2.11133 -0.00000 0.00000 -0.00000 -0.00000 2.11133 A42 2.11337 -0.00000 0.00000 -0.00000 -0.00000 2.11337 A43 2.22921 0.00000 0.00000 0.00000 0.00000 2.22921 A44 2.04357 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.09162 A64 2.09527 0.00000 0.00000 0.00000 0.00000 2.09527 A65 2.09238 -0.00000 0.00000 -0.00000 -0.00000 2.09238 A66 2.09554 -0.00000 0.00000 -0.00000 -0.00000 2.09554 A67 2.09022 0.00000 0.00000 -0.00000 -0.00000 2.09022 A68 2.09117 -0.00000 0.00000 -0.00000 -0.00000 2.09117 A69 2.10179 -0.00000 0.00000 0.00000 0.00000 2.10179 A70 2.10512 -0.00000 0.00000 -0.00000 -0.00000 2.10512 A71 2.07568 -0.00000 0.00000 0.00000 0.00000 2.07568 A72 2.10239 0.00000 0.00000 0.00000 0.00000 2.10239 A73 3.14039 -0.00000 0.00000 -0.00000 -0.00000 3.14039 A74 3.14133 0.00000 0.00000 -0.00000 -0.00000 3.14133 D1 -0.00331 -0.00000 0.00000 -0.00000 -0.00000 -0.00331 D2 3.08612 -0.00000 0.00000 -0.00000 -0.00000 3.08612 D3 -0.00231 0.00000 0.00000 -0.00000 -0.00000 -0.00231 D4 3.13036 0.00000 0.00000 -0.00000 -0.00000 3.13036 D5 -2.86312 0.00000 0.00000 0.00000 0.00000 -2.86311 D6 -0.79163 0.00000 0.00000 0.00000 0.00000 -0.79163 D7 1.27285 0.00000 0.00000 0.00000 0.00000 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0.00000 -3.13603 D63 -3.10264 -0.00000 0.00000 -0.00000 -0.00000 -3.10264 D64 0.10828 -0.00000 0.00000 -0.00000 -0.00000 0.10828 D65 0.10687 -0.00000 0.00000 -0.00000 -0.00000 0.10687 D66 -2.96539 0.00000 0.00000 -0.00000 -0.00000 -2.96539 D67 -0.04617 0.00000 0.00000 0.00000 0.00000 -0.04617 D68 3.02264 0.00000 0.00000 0.00000 0.00000 3.02264 D69 3.03001 0.00000 0.00000 0.00000 0.00000 3.03001 D70 -0.05150 -0.00000 0.00000 -0.00000 -0.00000 -0.05150 D71 0.09394 0.00000 0.00000 0.00000 0.00000 0.09394 D72 -3.10423 0.00000 0.00000 -0.00000 -0.00000 -3.10423 D73 -3.07043 0.00000 0.00000 0.00000 0.00000 -3.07043 D74 0.01459 0.00000 0.00000 -0.00000 -0.00000 0.01459 D75 0.00762 -0.00000 0.00000 0.00000 0.00000 0.00762 D76 3.13738 -0.00000 0.00000 -0.00000 -0.00000 3.13737 D77 -3.12421 0.00000 0.00000 0.00000 0.00000 -3.12421 D78 0.00554 0.00000 0.00000 0.00000 0.00000 0.00554 D79 -3.06107 0.00000 0.00000 0.00002 0.00002 -3.06105 D80 0.08037 0.00000 0.00000 0.00002 0.00002 0.08039 D81 0.09295 0.00000 0.00000 0.00002 0.00002 0.09297 D82 -3.04879 0.00000 0.00000 0.00002 0.00002 -3.04877 D83 -3.13844 -0.00000 0.00000 0.00000 0.00000 -3.13844 D84 0.01037 0.00000 0.00000 0.00000 0.00000 0.01037 D85 0.00330 -0.00000 0.00000 0.00000 0.00000 0.00331 D86 -3.13107 0.00000 0.00000 0.00000 0.00000 -3.13107 D87 3.13867 -0.00000 0.00000 -0.00000 -0.00000 3.13867 D88 -0.00176 0.00000 0.00000 -0.00000 -0.00000 -0.00176 D89 -0.00307 -0.00000 0.00000 -0.00000 -0.00000 -0.00307 D90 3.13969 0.00000 0.00000 -0.00000 -0.00000 3.13968 D91 -0.00119 0.00000 0.00000 -0.00000 -0.00000 -0.00119 D92 -3.14033 0.00000 0.00000 0.00000 0.00000 -3.14033 D93 3.13331 0.00000 0.00000 -0.00000 -0.00000 3.13330 D94 -0.00583 -0.00000 0.00000 -0.00000 -0.00000 -0.00583 D95 -0.00119 -0.00000 0.00000 -0.00000 -0.00000 -0.00119 D96 3.14154 -0.00000 0.00000 -0.00000 -0.00000 3.14154 D97 3.13796 -0.00000 0.00000 -0.00000 -0.00000 3.13796 D98 -0.00250 -0.00000 0.00000 -0.00000 -0.00000 -0.00250 D99 0.00142 -0.00000 0.00000 0.00000 0.00000 0.00142 D100 -3.14100 -0.00000 0.00000 0.00000 0.00000 -3.14100 D101 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D102 -0.00054 -0.00000 0.00000 -0.00000 -0.00000 -0.00054 D103 0.00073 0.00000 0.00000 0.00000 0.00000 0.00073 D104 3.14114 -0.00000 0.00000 0.00000 0.00000 3.14114 D105 -3.14003 0.00000 0.00000 0.00000 0.00000 -3.14003 D106 0.00038 -0.00000 0.00000 0.00000 0.00000 0.00038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000068 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-1.005398D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230417 5.330083 7.763596 2 9 0 -0.203579 7.355440 1.467815 3 9 0 3.054940 10.102380 4.835542 4 8 0 2.795740 5.892481 5.092400 5 1 0 1.848579 5.713664 5.056488 6 7 0 4.825372 6.250007 1.486283 7 7 0 4.794781 8.246441 2.543003 8 7 0 4.713262 7.233237 3.433530 9 7 0 1.924307 7.702738 8.770838 10 7 0 -0.168175 9.200035 15.905342 11 6 0 4.864257 7.603934 1.395708 12 6 0 4.719666 6.055149 2.783237 13 6 0 4.478086 7.503264 4.826039 14 6 0 2.992692 7.285279 5.184377 15 6 0 2.086296 8.055942 4.170265 16 6 0 1.291248 7.347098 3.270549 17 6 0 0.557316 8.048040 2.330701 18 6 0 0.529606 9.442651 2.312421 19 6 0 1.357724 10.111260 3.179560 20 6 0 2.141005 9.441475 4.067298 21 6 0 2.641612 7.810410 6.510102 22 6 0 2.259316 7.094468 7.629692 23 6 0 1.765544 5.490817 9.380487 24 6 0 1.654979 6.829082 9.751420 25 6 0 1.266452 7.316553 11.080809 26 6 0 1.070479 6.442319 12.152848 27 6 0 0.701256 6.922707 13.394992 28 6 0 0.523252 8.296111 13.582259 29 6 0 0.719694 9.179045 12.516706 30 6 0 1.088488 8.688656 11.278691 31 6 0 0.141665 8.795877 14.864534 32 1 0 4.952242 8.129950 0.460009 33 1 0 4.647778 5.110990 3.294408 34 1 0 1.281009 6.268627 3.235135 35 1 0 -0.185314 9.941272 1.667081 36 1 0 2.660967 8.883476 6.635187 37 1 0 1.585621 4.618594 9.986064 38 1 0 1.211445 5.378269 12.027269 39 1 0 0.551841 6.243779 14.221574 40 1 0 0.581596 10.239929 12.665831 41 1 0 1.242819 9.360573 10.447619 42 1 0 4.763427 8.531815 5.012636 43 1 0 5.075298 6.832088 5.440656 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.047217 0.000000 3 F 5.659342 5.431870 0.000000 4 O 2.787682 4.926842 4.225684 0.000000 5 H 2.760683 4.448073 4.556858 0.964561 0.000000 6 N 6.854540 5.149046 5.403031 4.153470 4.679244 7 N 6.506589 5.189751 3.424513 4.004587 4.627382 8 N 5.341909 5.296631 3.598284 2.868164 3.626224 9 N 2.595714 7.614634 4.745858 4.191340 4.214089 10 N 9.328333 14.554929 11.564738 11.689501 11.572369 11 C 7.256549 5.074437 4.620423 4.568737 5.105755 12 C 5.614807 5.259224 4.833565 3.010014 3.677964 13 C 4.289985 5.763463 2.963248 2.344325 3.189057 14 C 3.325090 4.902439 2.839298 1.409658 1.948159 15 C 4.512550 3.610743 2.359825 2.456462 2.515585 16 C 5.013767 2.341886 3.626484 2.774625 2.483607 17 C 6.301024 1.342844 4.090558 4.157397 3.813999 18 C 7.037136 2.367988 3.630247 5.046518 4.814036 19 C 6.680915 3.600317 2.371265 4.850251 4.806521 20 C 5.529390 4.075037 1.364651 3.751648 3.867892 21 C 2.809333 5.807475 2.868469 2.389997 2.671749 22 C 1.769695 6.640985 4.181845 2.858387 2.949018 23 C 1.690052 8.364487 6.601937 4.428355 4.330534 24 C 2.555302 8.505845 6.069615 4.887231 4.829495 25 C 3.984870 9.724821 7.068442 6.342534 6.261036 26 C 4.674190 10.799395 8.418854 7.288949 7.175981 27 C 6.048752 11.969274 9.429439 8.624457 8.503457 28 C 6.750450 12.172629 9.283163 9.111496 9.006348 29 C 6.299908 11.236368 8.081225 8.380441 8.302898 30 C 4.993987 9.984999 6.883293 7.000250 6.938598 31 C 8.173000 13.478358 10.524961 10.534155 10.421678 32 H 8.281906 5.310182 5.160961 5.578155 6.049692 33 H 5.085793 5.648864 5.461336 2.696952 3.362091 34 H 4.721144 2.551192 4.517277 2.425970 1.986818 35 H 8.016627 2.593563 4.534792 6.083765 5.787700 36 H 3.753036 6.102643 2.208996 3.368145 3.633177 37 H 2.421021 9.124260 7.665421 5.199532 5.056585 38 H 4.384009 10.835754 8.799809 7.132098 7.007869 39 H 6.734830 12.824383 10.452363 9.407460 9.271535 40 H 7.131417 11.590183 8.212782 9.008862 8.943961 41 H 4.942082 9.313941 5.943860 6.566399 6.536910 42 H 4.922907 6.214560 2.327437 3.293059 4.054656 43 H 3.968050 6.627511 3.891377 2.490086 3.436593 6 7 8 9 10 6 N 0.000000 7 N 2.259058 0.000000 8 N 2.184281 1.351394 0.000000 9 N 7.974419 6.879038 6.040327 0.000000 10 N 15.541797 14.286090 13.536721 7.584295 0.000000 11 C 1.357510 1.316787 2.076760 7.940126 15.440284 12 C 1.315764 2.205701 1.345666 6.810283 14.351688 13 C 3.584025 2.421747 1.437812 4.703511 12.133331 14 C 4.255163 3.338894 2.455308 3.765424 11.340037 15 C 4.238832 3.165464 2.849662 4.616954 12.004317 16 C 4.108193 3.689564 3.427784 5.548010 12.853065 17 C 4.707682 4.247416 4.376302 6.592667 13.642738 18 C 5.415633 4.435742 4.862239 6.832543 13.612982 19 C 5.459033 3.961832 4.427996 6.114277 12.849289 20 C 4.904379 3.285439 3.448838 5.019308 12.063577 21 C 5.695825 4.534769 3.753685 2.374247 9.904368 22 C 6.711128 5.799140 4.863012 1.335828 8.877641 23 C 8.500434 7.970001 6.862315 2.299885 7.750568 24 C 8.871258 7.989276 7.030801 1.340654 6.842227 25 C 10.288749 9.284822 8.388582 2.432668 5.374177 26 C 11.309811 10.463001 9.482717 3.708864 4.818763 27 C 12.620547 11.673683 10.743525 4.846349 3.499141 28 C 13.000286 11.836959 11.030983 5.046268 2.586864 29 C 12.128730 10.814381 10.111322 4.202630 3.503085 30 C 10.761161 9.499705 8.763776 2.821339 4.821474 31 C 14.401256 13.182317 12.410043 6.442507 1.158718 32 H 2.145581 2.092183 3.114969 8.855551 16.307117 33 H 2.144345 3.227579 2.127810 6.642721 14.104941 34 H 3.952385 4.091136 3.570742 5.754521 13.085390 35 H 6.226163 5.333014 5.869399 7.741117 14.257552 36 H 6.175032 4.658856 4.145577 2.549081 9.697424 37 H 9.241417 8.880267 7.717137 3.332180 7.687863 38 H 11.177334 10.536508 9.463402 4.063948 5.616822 39 H 13.433196 12.585794 11.605099 5.807129 3.477492 40 H 12.606007 11.144351 10.552073 4.838510 3.483958 41 H 10.139815 8.737315 8.109684 2.454473 5.639452 42 H 4.200672 2.486263 2.045090 4.782474 11.975737 43 H 4.004790 3.236583 2.078591 4.666572 11.941978 11 12 13 14 15 11 C 0.000000 12 C 2.084437 0.000000 13 C 3.453467 2.515639 0.000000 14 C 4.237725 3.203301 1.543477 0.000000 15 C 3.952156 3.586315 2.540896 1.563297 0.000000 16 C 4.043190 3.696033 3.549630 2.561537 1.394291 17 C 4.429580 4.636978 4.679309 3.828358 2.392036 18 C 4.796920 5.408645 5.066556 4.355362 2.792459 19 C 4.665253 5.283159 4.387390 3.831263 2.395129 20 C 4.234389 4.445842 3.129584 2.573405 1.390431 21 C 5.580305 4.613976 2.510586 1.468524 2.417333 22 C 6.775532 5.533682 3.598684 2.560042 3.594719 23 C 8.821790 7.250449 5.670169 4.725814 5.816284 24 C 8.984307 7.651592 5.716977 4.780739 5.730664 25 C 10.335761 9.075546 7.033605 6.144004 6.998175 26 C 11.465520 10.062608 8.149817 7.277710 8.207149 27 C 12.719176 11.380229 9.382347 8.532076 9.396709 28 C 12.955132 11.800453 9.640576 8.811602 9.543921 29 C 11.972258 10.977200 8.722391 7.906700 8.531825 30 C 10.635149 9.606954 7.384527 6.537287 7.205947 31 C 14.322460 13.207097 11.011211 10.203709 10.894792 32 H 1.077018 3.123504 4.436190 5.183914 4.688829 33 H 3.141129 1.076057 2.845640 3.322474 4.000132 34 H 4.243372 3.474788 3.778440 2.786214 2.171969 35 H 5.570903 6.356618 6.137605 5.433727 3.870479 36 H 5.826135 5.203383 2.912030 2.183831 2.662874 37 H 9.667261 7.985403 6.581302 5.669855 6.774183 38 H 11.459787 9.910495 8.188056 7.323571 8.346725 39 H 13.599624 12.175463 10.260496 9.418779 10.327986 40 H 12.341204 11.502247 9.172475 8.397350 8.899920 41 H 9.906446 9.041960 6.746755 5.922044 6.466737 42 H 3.735410 3.332568 1.083584 2.172291 2.846590 43 H 4.123334 2.791412 1.088527 2.146697 3.470712 16 17 18 19 20 16 C 0.000000 17 C 1.383217 0.000000 18 C 2.426819 1.395005 0.000000 19 C 2.766457 2.370251 1.372861 0.000000 20 C 2.396520 2.732306 2.382478 1.360228 0.000000 21 C 3.540176 4.676339 4.974466 4.246738 2.979643 22 C 4.472483 5.646717 6.064589 5.451383 4.267680 23 C 6.403286 7.595965 8.191587 7.743791 6.631640 24 C 6.511707 7.599854 7.964667 7.351897 6.274556 25 C 7.810358 8.809218 9.052506 8.381434 7.380343 26 C 8.930991 9.965754 10.301871 9.698635 8.690057 27 C 10.150494 11.122303 11.366748 10.721607 9.768467 28 C 10.383728 11.254344 11.328012 10.592793 9.719232 29 C 9.443205 10.249890 10.209460 9.405233 8.572135 30 C 8.122268 8.986605 9.015258 8.227528 7.326576 31 C 11.740570 12.563001 12.574751 11.821490 10.999748 32 H 4.681332 4.777193 4.971350 4.923627 4.757697 33 H 4.033242 5.127073 6.056973 5.986680 5.063039 34 H 1.079101 2.123215 3.389754 3.843800 3.391025 35 H 3.388375 2.139210 1.084526 2.167361 3.379733 36 H 3.944283 4.863321 4.851977 3.891947 2.678764 37 H 7.254621 8.451219 9.125322 8.749275 7.655091 38 H 8.975678 10.078641 10.552838 10.035166 8.985258 39 H 11.031273 12.026980 12.331310 11.727443 10.763829 40 H 9.856135 10.565031 10.384193 9.518838 8.775196 41 H 7.454311 8.250879 8.166815 7.307627 6.443740 42 H 4.061335 5.011804 5.103530 4.177753 2.932276 43 H 4.392451 5.618053 6.104441 5.448474 4.159938 21 22 23 24 25 21 C 0.000000 22 C 1.382826 0.000000 23 C 3.793036 2.425034 0.000000 24 C 3.527406 2.222022 1.393115 0.000000 25 C 4.798575 3.597958 2.544307 1.468283 0.000000 26 C 6.015041 4.722030 3.012384 2.501616 1.397126 27 C 7.207962 5.974590 4.393093 3.767488 2.414540 28 C 7.398565 6.315926 5.202678 4.255386 2.787317 29 C 6.453389 5.531618 4.953049 3.747518 2.414461 30 C 5.091459 4.150598 3.779916 2.472142 1.397675 31 C 8.775957 7.728012 6.605693 5.683514 4.215462 32 H 6.484191 7.728417 9.833361 9.944572 11.271559 33 H 4.653199 5.332319 6.744769 7.321318 8.770742 34 H 3.867008 4.577252 6.213301 6.551025 7.915362 35 H 5.998911 7.045086 9.116415 8.856011 9.880032 36 H 1.080505 2.085884 4.455175 3.865676 4.915635 37 H 4.835817 3.483720 1.076972 2.223988 2.929047 38 H 6.196759 4.835500 2.706501 2.735155 2.157721 39 H 8.141761 6.862364 5.047390 4.641311 3.394984 40 H 6.931034 6.170200 5.894852 4.613006 3.395210 41 H 4.456868 3.756223 4.048089 2.657633 2.139977 42 H 2.695353 3.896861 6.108445 5.917586 7.108335 43 H 2.832605 3.576378 5.317495 5.502843 6.823001 26 27 28 29 30 26 C 0.000000 27 C 1.382035 0.000000 28 C 2.404001 1.397495 0.000000 29 C 2.783004 2.421319 1.397700 0.000000 30 C 2.410499 2.783389 2.404165 1.381727 0.000000 31 C 3.708796 2.445702 1.428146 2.448107 3.710288 32 H 12.435380 13.669019 13.850524 12.821038 11.501506 33 H 9.645801 10.994506 11.532415 10.818027 9.445476 34 H 8.921889 10.197383 10.571087 9.743366 8.401929 35 H 11.125241 12.142554 12.049070 10.913954 9.776230 36 H 6.239670 7.306165 7.292231 6.200659 4.906402 37 H 2.878592 4.208542 5.252178 5.286935 4.299236 38 H 1.080668 2.125146 3.377189 3.863582 3.396197 39 H 2.141969 1.080049 2.149792 3.398608 3.863415 40 H 3.863159 3.398522 2.149807 1.080178 2.141855 41 H 3.384334 3.863093 3.387746 2.141900 1.079801 42 H 8.305811 9.452743 9.564157 8.548787 7.265895 43 H 7.825856 9.078101 9.441938 8.634233 7.309183 31 32 33 34 35 31 C 0.000000 32 H 15.201166 0.000000 33 H 12.951883 4.152184 0.000000 34 H 11.955251 4.964252 3.560726 0.000000 35 H 13.251098 5.579641 7.024144 4.254083 0.000000 36 H 8.606783 6.629522 5.416629 4.505782 5.822570 37 H 6.582869 10.696237 7.375468 6.956324 10.033573 38 H 4.568866 12.464623 9.388434 8.837375 11.406377 39 H 2.663615 14.570581 11.724456 11.010638 13.108399 40 H 2.667043 13.135321 11.430811 10.256630 11.029499 41 H 4.586999 10.725046 8.990057 7.847389 8.914854 42 H 10.885325 4.574227 3.829846 4.517606 6.137535 43 H 10.816962 5.148439 2.784121 4.424753 7.181986 36 37 38 39 40 36 H 0.000000 37 H 5.529373 0.000000 38 H 6.592582 2.209894 0.000000 39 H 8.304799 4.652898 2.449318 0.000000 40 H 6.521689 6.307822 4.943704 4.288407 0.000000 41 H 4.095535 4.776705 4.284276 4.943136 2.476075 42 H 2.678932 7.081437 8.471512 10.381576 8.886888 43 H 3.385866 6.143138 7.773444 9.895064 9.165691 41 42 43 41 H 0.000000 42 H 6.528443 0.000000 43 H 6.793439 1.780319 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3366378 0.0584630 0.0557306 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.4821960871 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.4469501075 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-47478.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= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 2288. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 1691 217. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2288. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2127 384. Error on total polarization charges = 0.00602 SCF Done: E(RPW6B95D3) = -1756.79213802 A.U. after 5 cycles NFock= 5 Conv=0.25D-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 -0.000000577 -0.000000080 -0.000000171 2 9 -0.000000985 0.000001120 0.000000382 3 9 0.000000479 -0.000000140 0.000000038 4 8 -0.000000857 -0.000000082 -0.000000198 5 1 -0.000000908 0.000000218 -0.000000062 6 7 -0.000001369 -0.000000474 -0.000000551 7 7 -0.000000533 -0.000000545 -0.000000403 8 7 -0.000000709 -0.000000569 -0.000000463 9 7 0.000000355 -0.000000043 0.000000033 10 7 0.000002025 0.000000129 0.000000497 11 6 -0.000000893 -0.000000478 -0.000000445 12 6 -0.000001151 -0.000000530 -0.000000529 13 6 -0.000000396 -0.000000595 -0.000000391 14 6 -0.000000386 -0.000000114 -0.000000171 15 6 -0.000000297 0.000000173 0.000000071 16 6 -0.000000677 0.000000534 0.000000129 17 6 -0.000000630 0.000000834 0.000000301 18 6 -0.000000186 0.000000825 0.000000407 19 6 0.000000155 0.000000524 0.000000279 20 6 0.000000091 0.000000176 0.000000126 21 6 0.000000000 -0.000000141 -0.000000087 22 6 -0.000000045 -0.000000079 -0.000000022 23 6 -0.000000239 -0.000000045 -0.000000097 24 6 0.000000236 -0.000000030 0.000000039 25 6 0.000000611 0.000000002 0.000000134 26 6 0.000000522 -0.000000013 0.000000089 27 6 0.000000871 0.000000027 0.000000205 28 6 0.000001346 0.000000065 0.000000324 29 6 0.000001451 0.000000086 0.000000359 30 6 0.000001091 0.000000036 0.000000245 31 6 0.000001720 0.000000105 0.000000434 32 1 -0.000000915 -0.000000448 -0.000000434 33 1 -0.000001392 -0.000000543 -0.000000585 34 1 -0.000001039 0.000000530 0.000000061 35 1 -0.000000133 0.000001096 0.000000559 36 1 0.000000360 -0.000000133 0.000000005 37 1 -0.000000422 -0.000000025 -0.000000107 38 1 0.000000155 -0.000000045 0.000000010 39 1 0.000000800 0.000000013 0.000000181 40 1 0.000001812 0.000000114 0.000000447 41 1 0.000001162 0.000000055 0.000000274 42 1 -0.000000019 -0.000000685 -0.000000374 43 1 -0.000000482 -0.000000824 -0.000000537 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002025 RMS 0.000000593 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 0.000000011 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= -1.46D-11 DEPred=-1.01D-12 R= 1.45D+01 Trust test= 1.45D+01 RLast= 3.74D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 Eigenvalues --- 0.00118 0.00374 0.00562 0.00670 0.01092 Eigenvalues --- 0.01192 0.01448 0.01524 0.01620 0.01842 Eigenvalues --- 0.01854 0.01887 0.01987 0.02093 0.02122 Eigenvalues --- 0.02124 0.02156 0.02182 0.02189 0.02216 Eigenvalues --- 0.02229 0.02235 0.02254 0.02260 0.02309 Eigenvalues --- 0.02316 0.02379 0.02430 0.02508 0.02523 Eigenvalues --- 0.02589 0.03442 0.04340 0.05220 0.05444 Eigenvalues --- 0.05612 0.06220 0.06337 0.07063 0.07480 Eigenvalues --- 0.08066 0.08121 0.09301 0.12795 0.13340 Eigenvalues --- 0.15384 0.15740 0.15838 0.15917 0.15987 Eigenvalues --- 0.16002 0.16007 0.16011 0.16043 0.16127 Eigenvalues --- 0.16250 0.16658 0.19948 0.21680 0.22053 Eigenvalues --- 0.22840 0.23067 0.23343 0.23425 0.23656 Eigenvalues --- 0.23944 0.24360 0.24790 0.24909 0.24939 Eigenvalues --- 0.25208 0.25849 0.25875 0.26305 0.26692 Eigenvalues --- 0.27597 0.31336 0.33003 0.34352 0.34673 Eigenvalues --- 0.34937 0.35396 0.35500 0.35800 0.35862 Eigenvalues --- 0.35884 0.35951 0.35999 0.36098 0.36286 Eigenvalues --- 0.36454 0.36566 0.37041 0.38380 0.39857 Eigenvalues --- 0.40607 0.41202 0.41747 0.42306 0.43012 Eigenvalues --- 0.43751 0.44637 0.45067 0.46122 0.46270 Eigenvalues --- 0.46810 0.47257 0.47452 0.47828 0.49460 Eigenvalues --- 0.49959 0.51695 0.52344 0.52817 0.53536 Eigenvalues --- 0.53623 0.54434 0.54755 0.56347 0.57064 Eigenvalues --- 0.60987 0.67491 1.28703 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 195 194 193 192 191 190 189 188 187 186 RFO step: Lambda=-1.68542224D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.17850229D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001168 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34424 -0.00000 0.00000 -0.00000 -0.00000 3.34424 R2 3.19374 -0.00000 0.00000 -0.00000 -0.00000 3.19374 R3 2.53761 -0.00000 0.00000 -0.00000 -0.00000 2.53761 R4 2.57882 0.00000 0.00000 0.00000 0.00000 2.57882 R5 1.82276 0.00000 0.00000 0.00000 0.00000 1.82276 R6 2.66387 0.00000 0.00000 0.00000 0.00000 2.66387 R7 2.56532 -0.00000 0.00000 0.00000 0.00000 2.56532 R8 2.48643 0.00000 0.00000 0.00000 0.00000 2.48643 R9 2.55376 -0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48837 -0.00000 0.00000 -0.00000 -0.00000 2.48837 R11 2.54294 0.00000 0.00000 -0.00000 -0.00000 2.54294 R12 2.71707 0.00000 0.00000 0.00000 0.00000 2.71707 R13 2.52435 -0.00000 0.00000 -0.00000 -0.00000 2.52435 R14 2.53347 0.00000 0.00000 0.00000 0.00000 2.53347 R15 2.18966 -0.00000 0.00000 -0.00000 -0.00000 2.18966 R16 2.03527 0.00000 0.00000 0.00000 0.00000 2.03527 R17 2.03345 0.00000 0.00000 0.00000 0.00000 2.03345 R18 2.91675 0.00000 0.00000 -0.00000 -0.00000 2.91675 R19 2.04768 0.00000 0.00000 0.00000 0.00000 2.04768 R20 2.05702 0.00000 0.00000 0.00000 0.00000 2.05702 R21 2.95420 -0.00000 0.00000 -0.00000 -0.00000 2.95420 R22 2.77511 -0.00000 0.00000 -0.00000 -0.00000 2.77511 R23 2.63483 -0.00000 0.00000 0.00000 0.00000 2.63483 R24 2.62753 -0.00000 0.00000 0.00000 0.00000 2.62753 R25 2.61390 0.00000 0.00000 -0.00000 -0.00000 2.61390 R26 2.03921 -0.00000 0.00000 0.00000 0.00000 2.03921 R27 2.63618 -0.00000 0.00000 0.00000 0.00000 2.63618 R28 2.59433 -0.00000 0.00000 0.00000 0.00000 2.59433 R29 2.04946 -0.00000 0.00000 0.00000 0.00000 2.04946 R30 2.57046 0.00000 0.00000 0.00000 0.00000 2.57046 R31 2.61316 -0.00000 0.00000 0.00000 0.00000 2.61316 R32 2.04186 0.00000 0.00000 0.00000 0.00000 2.04186 R33 2.63261 0.00000 0.00000 0.00000 0.00000 2.63261 R34 2.03518 -0.00000 0.00000 -0.00000 -0.00000 2.03518 R35 2.77465 -0.00000 0.00000 0.00000 0.00000 2.77465 R36 2.64018 -0.00000 0.00000 0.00000 0.00000 2.64018 R37 2.64122 -0.00000 0.00000 0.00000 0.00000 2.64122 R38 2.61167 0.00000 0.00000 0.00000 0.00000 2.61167 R39 2.04217 -0.00000 0.00000 -0.00000 -0.00000 2.04217 R40 2.64088 0.00000 0.00000 -0.00000 -0.00000 2.64088 R41 2.04100 0.00000 0.00000 0.00000 0.00000 2.04100 R42 2.64127 0.00000 0.00000 -0.00000 -0.00000 2.64127 R43 2.69881 0.00000 0.00000 0.00000 0.00000 2.69881 R44 2.61109 0.00000 0.00000 0.00000 0.00000 2.61109 R45 2.04124 0.00000 0.00000 0.00000 0.00000 2.04124 R46 2.04053 0.00000 0.00000 -0.00000 -0.00000 2.04053 A1 1.55286 -0.00000 0.00000 -0.00000 -0.00000 1.55286 A2 1.89948 0.00000 0.00000 0.00000 0.00000 1.89948 A3 1.78828 -0.00000 0.00000 -0.00000 -0.00000 1.78828 A4 1.78391 0.00000 0.00000 0.00000 0.00000 1.78391 A5 1.91521 -0.00000 0.00000 0.00000 0.00000 1.91521 A6 2.10281 -0.00000 0.00000 -0.00000 -0.00000 2.10281 A7 2.25650 0.00000 0.00000 0.00000 0.00000 2.25650 A8 1.95894 -0.00000 0.00000 0.00000 0.00000 1.95894 A9 2.01197 -0.00000 0.00000 0.00000 0.00000 2.01197 A10 2.15007 -0.00000 0.00000 -0.00000 -0.00000 2.15007 A11 2.12112 0.00000 0.00000 0.00000 0.00000 2.12112 A12 1.92524 0.00000 0.00000 0.00000 0.00000 1.92524 A13 2.21875 0.00000 0.00000 0.00000 0.00000 2.21875 A14 2.13919 -0.00000 0.00000 -0.00000 -0.00000 2.13919 A15 1.93450 0.00000 0.00000 0.00000 0.00000 1.93450 A16 1.87756 -0.00000 0.00000 -0.00000 -0.00000 1.87756 A17 1.91910 -0.00000 0.00000 0.00000 0.00000 1.91910 A18 1.92570 -0.00000 0.00000 -0.00000 -0.00000 1.92570 A19 1.88581 -0.00000 0.00000 0.00000 0.00000 1.88581 A20 1.92151 0.00000 0.00000 -0.00000 -0.00000 1.92151 A21 1.83263 0.00000 0.00000 0.00000 0.00000 1.83263 A22 1.94308 0.00000 0.00000 0.00000 0.00000 1.94308 A23 1.95931 -0.00000 0.00000 -0.00000 -0.00000 1.95931 A24 1.91532 -0.00000 0.00000 0.00000 0.00000 1.91532 A25 1.97051 0.00000 0.00000 0.00000 0.00000 1.97051 A26 1.84494 0.00000 0.00000 -0.00000 -0.00000 1.84494 A27 2.09276 0.00000 0.00000 0.00000 0.00000 2.09276 A28 2.11351 -0.00000 0.00000 -0.00000 -0.00000 2.11351 A29 2.07288 -0.00000 0.00000 -0.00000 -0.00000 2.07288 A30 2.07531 0.00000 0.00000 -0.00000 -0.00000 2.07531 A31 2.13493 -0.00000 0.00000 -0.00000 -0.00000 2.13493 A32 2.07045 -0.00000 0.00000 0.00000 0.00000 2.07045 A33 2.06678 -0.00000 0.00000 -0.00000 -0.00000 2.06678 A34 2.08972 -0.00000 0.00000 0.00000 0.00000 2.08972 A35 2.12474 0.00000 0.00000 0.00000 0.00000 2.12474 A36 2.05626 0.00000 0.00000 0.00000 0.00000 2.05626 A37 2.07205 -0.00000 0.00000 -0.00000 -0.00000 2.07205 A38 2.15264 0.00000 0.00000 0.00000 0.00000 2.15264 A39 2.11738 -0.00000 0.00000 -0.00000 -0.00000 2.11738 A40 2.05698 -0.00000 0.00000 -0.00000 -0.00000 2.05698 A41 2.11133 0.00000 0.00000 0.00000 0.00000 2.11133 A42 2.11337 0.00000 0.00000 0.00000 0.00000 2.11337 A43 2.22921 -0.00000 0.00000 -0.00000 -0.00000 2.22921 A44 2.04357 0.00000 0.00000 0.00000 0.00000 2.04357 A45 2.01020 0.00000 0.00000 0.00000 0.00000 2.01020 A46 1.96628 0.00000 0.00000 0.00000 0.00000 1.96628 A47 2.19193 -0.00000 0.00000 -0.00000 -0.00000 2.19193 A48 2.12377 0.00000 0.00000 0.00000 0.00000 2.12377 A49 1.94758 0.00000 0.00000 0.00000 0.00000 1.94758 A50 2.10236 -0.00000 0.00000 -0.00000 -0.00000 2.10236 A51 2.23321 -0.00000 0.00000 0.00000 0.00000 2.23321 A52 1.99908 0.00000 0.00000 -0.00000 -0.00000 1.99908 A53 2.09328 -0.00000 0.00000 -0.00000 -0.00000 2.09328 A54 2.19076 0.00000 0.00000 0.00000 0.00000 2.19076 A55 2.12246 -0.00000 0.00000 0.00000 0.00000 2.12246 A56 2.08037 -0.00000 0.00000 -0.00000 -0.00000 2.08037 A57 2.08036 0.00000 0.00000 -0.00000 -0.00000 2.08036 A58 2.10554 -0.00000 0.00000 0.00000 0.00000 2.10554 A59 2.10442 0.00000 0.00000 0.00000 0.00000 2.10442 A60 2.07321 -0.00000 0.00000 -0.00000 -0.00000 2.07321 A61 2.08986 0.00000 0.00000 0.00000 0.00000 2.08986 A62 2.10170 -0.00000 0.00000 -0.00000 -0.00000 2.10170 A63 2.09162 -0.00000 0.00000 0.00000 0.00000 2.09162 A64 2.09527 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0.00408 D9 3.13865 -0.00000 0.00000 -0.00000 -0.00000 3.13865 D10 -0.01312 0.00000 0.00000 0.00000 0.00000 -0.01312 D11 3.13016 0.00000 0.00000 0.00000 0.00000 3.13016 D12 -0.01427 0.00000 0.00000 0.00000 0.00000 -0.01427 D13 -3.02741 -0.00000 0.00000 -0.00000 -0.00000 -3.02741 D14 0.00631 0.00000 0.00000 0.00000 0.00000 0.00631 D15 -3.12838 -0.00000 0.00000 -0.00000 -0.00000 -3.12838 D16 0.01816 -0.00000 0.00000 -0.00000 -0.00000 0.01816 D17 -3.12503 -0.00000 0.00000 -0.00000 -0.00000 -3.12503 D18 3.01664 -0.00000 0.00000 0.00000 0.00000 3.01664 D19 -0.12655 0.00000 0.00000 0.00000 0.00000 -0.12655 D20 1.74106 -0.00000 0.00000 0.00000 0.00000 1.74106 D21 -0.36561 0.00000 0.00000 0.00000 0.00000 -0.36561 D22 -2.45820 0.00000 0.00000 0.00000 0.00000 -2.45820 D23 -1.24411 -0.00000 0.00000 -0.00000 -0.00000 -1.24411 D24 2.93240 -0.00000 0.00000 -0.00000 -0.00000 2.93240 D25 0.83981 0.00000 0.00000 -0.00000 -0.00000 0.83981 D26 0.00822 -0.00000 0.00000 -0.00000 -0.00000 0.00822 D27 -3.08352 -0.00000 0.00000 -0.00000 -0.00000 -3.08352 D28 -0.01022 0.00000 0.00000 0.00000 0.00000 -0.01022 D29 -3.14069 0.00000 0.00000 -0.00000 -0.00000 -3.14069 D30 1.21083 0.00000 0.00000 0.00000 0.00000 1.21083 D31 -0.87924 0.00000 0.00000 0.00000 0.00000 -0.87924 D32 -2.93236 -0.00000 0.00000 0.00000 0.00000 -2.93236 D33 -2.99446 0.00000 0.00000 0.00000 0.00000 -2.99446 D34 1.19865 -0.00000 0.00000 0.00000 0.00000 1.19865 D35 -0.85447 -0.00000 0.00000 0.00000 0.00000 -0.85447 D36 -0.89297 0.00000 0.00000 0.00000 0.00000 -0.89297 D37 -2.98304 -0.00000 0.00000 0.00000 0.00000 -2.98304 D38 1.24702 -0.00000 0.00000 0.00000 0.00000 1.24702 D39 -0.07081 -0.00000 0.00000 0.00000 0.00000 -0.07081 D40 -3.11477 -0.00000 0.00000 0.00000 0.00000 -3.11477 D41 1.95042 0.00000 0.00000 0.00000 0.00000 1.95042 D42 -1.09354 0.00000 0.00000 0.00000 0.00000 -1.09354 D43 -2.20289 0.00000 0.00000 0.00000 0.00000 -2.20289 D44 1.03634 0.00000 0.00000 0.00000 0.00000 1.03634 D45 0.08882 -0.00000 0.00000 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0.00000 -3.10264 D64 0.10828 0.00000 0.00000 0.00000 0.00000 0.10828 D65 0.10687 0.00000 0.00000 0.00000 0.00000 0.10687 D66 -2.96539 -0.00000 0.00000 0.00000 0.00000 -2.96539 D67 -0.04617 -0.00000 0.00000 -0.00000 -0.00000 -0.04617 D68 3.02264 -0.00000 0.00000 -0.00000 -0.00000 3.02264 D69 3.03001 -0.00000 0.00000 -0.00000 -0.00000 3.03001 D70 -0.05150 0.00000 0.00000 0.00000 0.00000 -0.05150 D71 0.09394 -0.00000 0.00000 -0.00000 -0.00000 0.09394 D72 -3.10423 -0.00000 0.00000 0.00000 0.00000 -3.10423 D73 -3.07043 -0.00000 0.00000 -0.00000 -0.00000 -3.07043 D74 0.01459 -0.00000 0.00000 0.00000 0.00000 0.01459 D75 0.00762 0.00000 0.00000 -0.00000 -0.00000 0.00762 D76 3.13737 0.00000 0.00000 0.00000 0.00000 3.13738 D77 -3.12421 -0.00000 0.00000 -0.00000 -0.00000 -3.12421 D78 0.00554 -0.00000 0.00000 -0.00000 -0.00000 0.00554 D79 -3.06105 -0.00000 0.00000 -0.00002 -0.00002 -3.06107 D80 0.08039 -0.00000 0.00000 -0.00002 -0.00002 0.08037 D81 0.09297 -0.00000 0.00000 -0.00002 -0.00002 0.09295 D82 -3.04877 -0.00000 0.00000 -0.00002 -0.00002 -3.04879 D83 -3.13844 0.00000 0.00000 -0.00000 -0.00000 -3.13844 D84 0.01037 -0.00000 0.00000 -0.00000 -0.00000 0.01037 D85 0.00331 0.00000 0.00000 -0.00000 -0.00000 0.00330 D86 -3.13107 -0.00000 0.00000 -0.00000 -0.00000 -3.13107 D87 3.13867 0.00000 0.00000 0.00000 0.00000 3.13867 D88 -0.00176 -0.00000 0.00000 0.00000 0.00000 -0.00176 D89 -0.00307 0.00000 0.00000 0.00000 0.00000 -0.00307 D90 3.13968 -0.00000 0.00000 0.00000 0.00000 3.13969 D91 -0.00119 -0.00000 0.00000 0.00000 0.00000 -0.00119 D92 -3.14033 -0.00000 0.00000 -0.00000 -0.00000 -3.14033 D93 3.13330 -0.00000 0.00000 0.00000 0.00000 3.13331 D94 -0.00583 0.00000 0.00000 0.00000 0.00000 -0.00583 D95 -0.00119 0.00000 0.00000 0.00000 0.00000 -0.00119 D96 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 D97 3.13796 0.00000 0.00000 0.00000 0.00000 3.13796 D98 -0.00250 0.00000 0.00000 0.00000 0.00000 -0.00250 D99 0.00142 0.00000 0.00000 -0.00000 -0.00000 0.00142 D100 -3.14100 0.00000 0.00000 -0.00000 -0.00000 -3.14100 D101 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D102 -0.00054 0.00000 0.00000 0.00000 0.00000 -0.00054 D103 0.00073 -0.00000 0.00000 -0.00000 -0.00000 0.00073 D104 3.14114 0.00000 0.00000 -0.00000 -0.00000 3.14114 D105 -3.14003 -0.00000 0.00000 -0.00000 -0.00000 -3.14003 D106 0.00038 0.00000 0.00000 -0.00000 -0.00000 0.00038 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=-1.071848D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230422 5.330084 7.763597 2 9 0 -0.203581 7.355430 1.467818 3 9 0 3.054935 10.102380 4.835540 4 8 0 2.795745 5.892481 5.092401 5 1 0 1.848584 5.713661 5.056490 6 7 0 4.825375 6.250012 1.486282 7 7 0 4.794779 8.246446 2.543002 8 7 0 4.713262 7.233242 3.433530 9 7 0 1.924307 7.702738 8.770838 10 7 0 -0.168176 9.200036 15.905341 11 6 0 4.864256 7.603939 1.395708 12 6 0 4.719670 6.055153 2.783236 13 6 0 4.478086 7.503269 4.826039 14 6 0 2.992693 7.285280 5.184378 15 6 0 2.086294 8.055939 4.170265 16 6 0 1.291248 7.347093 3.270551 17 6 0 0.557313 8.048033 2.330703 18 6 0 0.529600 9.442643 2.312421 19 6 0 1.357717 10.111255 3.179560 20 6 0 2.141000 9.441473 4.067297 21 6 0 2.641613 7.810411 6.510102 22 6 0 2.259318 7.094469 7.629693 23 6 0 1.765549 5.490817 9.380487 24 6 0 1.654980 6.829082 9.751420 25 6 0 1.266452 7.316553 11.080808 26 6 0 1.070458 6.442317 12.152843 27 6 0 0.701235 6.922706 13.394986 28 6 0 0.523252 8.296111 13.582259 29 6 0 0.719714 9.179047 12.516711 30 6 0 1.088509 8.688658 11.278696 31 6 0 0.141665 8.795878 14.864533 32 1 0 4.952240 8.129954 0.460008 33 1 0 4.647784 5.110995 3.294407 34 1 0 1.281011 6.268622 3.235137 35 1 0 -0.185322 9.941263 1.667083 36 1 0 2.660964 8.883477 6.635186 37 1 0 1.585629 4.618594 9.986065 38 1 0 1.211407 5.378265 12.027260 39 1 0 0.551804 6.243776 14.221564 40 1 0 0.581632 10.239932 12.665840 41 1 0 1.242854 9.360576 10.447628 42 1 0 4.763425 8.531820 5.012634 43 1 0 5.075300 6.832095 5.440655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.047215 0.000000 3 F 5.659342 5.431870 0.000000 4 O 2.787681 4.926843 4.225684 0.000000 5 H 2.760681 4.448074 4.556858 0.964561 0.000000 6 N 6.854541 5.149048 5.403029 4.153471 4.679246 7 N 6.506589 5.189753 3.424511 4.004587 4.627384 8 N 5.341909 5.296631 3.598282 2.868165 3.626225 9 N 2.595714 7.614633 4.745858 4.191340 4.214088 10 N 9.328333 14.554927 11.564738 11.689500 11.572368 11 C 7.256550 5.074439 4.620422 4.568738 5.105757 12 C 5.614808 5.259225 4.833564 3.010015 3.677966 13 C 4.289986 5.763464 2.963247 2.344325 3.189057 14 C 3.325090 4.902439 2.839298 1.409658 1.948159 15 C 4.512549 3.610743 2.359825 2.456462 2.515585 16 C 5.013765 2.341886 3.626484 2.774625 2.483607 17 C 6.301022 1.342844 4.090558 4.157398 3.813999 18 C 7.037134 2.367988 3.630247 5.046518 4.814036 19 C 6.680914 3.600317 2.371265 4.850251 4.806522 20 C 5.529389 4.075037 1.364651 3.751648 3.867892 21 C 2.809333 5.807475 2.868469 2.389997 2.671748 22 C 1.769695 6.640984 4.181845 2.858387 2.949017 23 C 1.690052 8.364484 6.601937 4.428354 4.330532 24 C 2.555302 8.505842 6.069615 4.887230 4.829493 25 C 3.984870 9.724818 7.068442 6.342534 6.261034 26 C 4.674190 10.799384 8.418855 7.288948 7.175976 27 C 6.048752 11.969264 9.429441 8.624456 8.503453 28 C 6.750450 12.172627 9.283163 9.111495 9.006347 29 C 6.299908 11.236373 8.081224 8.380441 8.302899 30 C 4.993987 9.985005 6.883292 7.000250 6.938600 31 C 8.173000 13.478355 10.524961 10.534154 10.421676 32 H 8.281907 5.310184 5.160960 5.578156 6.049694 33 H 5.085793 5.648864 5.461335 2.696953 3.362092 34 H 4.721142 2.551192 4.517277 2.425970 1.986819 35 H 8.016625 2.593563 4.534792 6.083765 5.787700 36 H 3.753036 6.102642 2.208996 3.368145 3.633176 37 H 2.421021 9.124258 7.665421 5.199531 5.056582 38 H 4.384009 10.835736 8.799812 7.132097 7.007861 39 H 6.734830 12.824368 10.452365 9.407459 9.271528 40 H 7.131417 11.590194 8.212779 9.008862 8.943964 41 H 4.942082 9.313955 5.943857 6.566399 6.536915 42 H 4.922907 6.214561 2.327436 3.293059 4.054656 43 H 3.968051 6.627511 3.891376 2.490086 3.436593 6 7 8 9 10 6 N 0.000000 7 N 2.259058 0.000000 8 N 2.184281 1.351394 0.000000 9 N 7.974419 6.879038 6.040328 0.000000 10 N 15.541797 14.286089 13.536721 7.584294 0.000000 11 C 1.357510 1.316787 2.076760 7.940127 15.440284 12 C 1.315764 2.205701 1.345666 6.810283 14.351688 13 C 3.584025 2.421747 1.437812 4.703511 12.133331 14 C 4.255163 3.338894 2.455308 3.765424 11.340037 15 C 4.238832 3.165464 2.849662 4.616954 12.004316 16 C 4.108194 3.689565 3.427785 5.548009 12.853064 17 C 4.707683 4.247417 4.376303 6.592666 13.642736 18 C 5.415634 4.435742 4.862239 6.832541 13.612980 19 C 5.459033 3.961832 4.427996 6.114276 12.849287 20 C 4.904378 3.285438 3.448837 5.019308 12.063576 21 C 5.695825 4.534769 3.753685 2.374247 9.904367 22 C 6.711129 5.799140 4.863012 1.335828 8.877640 23 C 8.500435 7.970001 6.862315 2.299885 7.750569 24 C 8.871258 7.989276 7.030802 1.340654 6.842227 25 C 10.288750 9.284822 8.388582 2.432668 5.374177 26 C 11.309814 10.463005 9.482721 3.708864 4.818763 27 C 12.620550 11.673686 10.743529 4.846349 3.499141 28 C 13.000286 11.836959 11.030983 5.046268 2.586864 29 C 12.128728 10.814377 10.111319 4.202629 3.503085 30 C 10.761159 9.499702 8.763773 2.821338 4.821474 31 C 14.401256 13.182316 12.410043 6.442506 1.158718 32 H 2.145581 2.092183 3.114969 8.855551 16.307116 33 H 2.144345 3.227579 2.127810 6.642722 14.104942 34 H 3.952387 4.091137 3.570743 5.754520 13.085389 35 H 6.226163 5.333015 5.869399 7.741115 14.257550 36 H 6.175032 4.658856 4.145577 2.549082 9.697424 37 H 9.241417 8.880267 7.717137 3.332180 7.687865 38 H 11.177340 10.536515 9.463410 4.063949 5.616822 39 H 13.433200 12.585799 11.605105 5.807129 3.477492 40 H 12.606004 11.144345 10.552067 4.838509 3.483958 41 H 10.139811 8.737308 8.109676 2.454471 5.639452 42 H 4.200672 2.486263 2.045090 4.782475 11.975736 43 H 4.004790 3.236583 2.078591 4.666573 11.941978 11 12 13 14 15 11 C 0.000000 12 C 2.084437 0.000000 13 C 3.453467 2.515639 0.000000 14 C 4.237725 3.203302 1.543477 0.000000 15 C 3.952157 3.586316 2.540896 1.563297 0.000000 16 C 4.043191 3.696033 3.549630 2.561537 1.394291 17 C 4.429582 4.636978 4.679309 3.828358 2.392036 18 C 4.796920 5.408645 5.066556 4.355362 2.792459 19 C 4.665253 5.283158 4.387390 3.831263 2.395129 20 C 4.234388 4.445842 3.129584 2.573405 1.390431 21 C 5.580305 4.613976 2.510586 1.468524 2.417333 22 C 6.775532 5.533683 3.598684 2.560042 3.594719 23 C 8.821790 7.250450 5.670170 4.725814 5.816283 24 C 8.984308 7.651592 5.716978 4.780739 5.730663 25 C 10.335761 9.075546 7.033605 6.144004 6.998174 26 C 11.465523 10.062612 8.149822 7.277711 8.207146 27 C 12.719179 11.380233 9.382351 8.532077 9.396706 28 C 12.955132 11.800453 9.640576 8.811602 9.543920 29 C 11.972256 10.977198 8.722387 7.906699 8.531827 30 C 10.635147 9.606951 7.384523 6.537286 7.205949 31 C 14.322460 13.207098 11.011211 10.203709 10.894791 32 H 1.077018 3.123504 4.436190 5.183914 4.688830 33 H 3.141129 1.076057 2.845640 3.322474 4.000132 34 H 4.243374 3.474789 3.778441 2.786214 2.171969 35 H 5.570904 6.356618 6.137605 5.433727 3.870479 36 H 5.826135 5.203383 2.912030 2.183832 2.662874 37 H 9.667260 7.985403 6.581302 5.669854 6.774182 38 H 11.459792 9.910502 8.188066 7.323573 8.346720 39 H 13.599628 12.175468 10.260503 9.418780 10.327982 40 H 12.341200 11.502243 9.172468 8.397348 8.899923 41 H 9.906441 9.041955 6.746746 5.922042 6.466742 42 H 3.735410 3.332568 1.083584 2.172291 2.846590 43 H 4.123334 2.791412 1.088527 2.146697 3.470712 16 17 18 19 20 16 C 0.000000 17 C 1.383217 0.000000 18 C 2.426819 1.395005 0.000000 19 C 2.766458 2.370251 1.372861 0.000000 20 C 2.396520 2.732306 2.382478 1.360228 0.000000 21 C 3.540175 4.676339 4.974465 4.246738 2.979642 22 C 4.472482 5.646716 6.064588 5.451382 4.267679 23 C 6.403284 7.595963 8.191585 7.743790 6.631639 24 C 6.511705 7.599852 7.964665 7.351896 6.274556 25 C 7.810357 8.809216 9.052503 8.381433 7.380342 26 C 8.930984 9.965745 10.301863 9.698630 8.690054 27 C 10.150488 11.122295 11.366740 10.721602 9.768464 28 C 10.383726 11.254342 11.328010 10.592791 9.719231 29 C 9.443208 10.249894 10.209464 9.405235 8.572136 30 C 8.122271 8.986610 9.015262 8.227531 7.326578 31 C 11.740568 12.562999 12.574749 11.821489 10.999747 32 H 4.681334 4.777195 4.971351 4.923627 4.757697 33 H 4.033242 5.127073 6.056973 5.986680 5.063039 34 H 1.079101 2.123215 3.389754 3.843800 3.391025 35 H 3.388375 2.139210 1.084526 2.167361 3.379733 36 H 3.944283 4.863321 4.851977 3.891946 2.678764 37 H 7.254619 8.451216 9.125320 8.749273 7.655091 38 H 8.975668 10.078627 10.552825 10.035158 8.985255 39 H 11.031264 12.026968 12.331299 11.727436 10.763826 40 H 9.856142 10.565040 10.384202 9.518843 8.775198 41 H 7.454320 8.250891 8.166826 7.307635 6.443743 42 H 4.061336 5.011804 5.103530 4.177753 2.932276 43 H 4.392451 5.618053 6.104441 5.448474 4.159938 21 22 23 24 25 21 C 0.000000 22 C 1.382826 0.000000 23 C 3.793036 2.425034 0.000000 24 C 3.527406 2.222022 1.393115 0.000000 25 C 4.798575 3.597958 2.544308 1.468283 0.000000 26 C 6.015042 4.722031 3.012384 2.501616 1.397126 27 C 7.207962 5.974591 4.393093 3.767489 2.414540 28 C 7.398565 6.315926 5.202678 4.255386 2.787317 29 C 6.453387 5.531617 4.953050 3.747518 2.414461 30 C 5.091458 4.150598 3.779916 2.472142 1.397675 31 C 8.775956 7.728012 6.605693 5.683514 4.215462 32 H 6.484191 7.728417 9.833361 9.944572 11.271559 33 H 4.653199 5.332320 6.744769 7.321319 8.770743 34 H 3.867007 4.577251 6.213299 6.551023 7.915360 35 H 5.998910 7.045085 9.116413 8.856009 9.880029 36 H 1.080505 2.085884 4.455175 3.865677 4.915635 37 H 4.835817 3.483720 1.076972 2.223989 2.929048 38 H 6.196762 4.835501 2.706501 2.735155 2.157721 39 H 8.141763 6.862365 5.047390 4.641311 3.394985 40 H 6.931032 6.170199 5.894853 4.613006 3.395210 41 H 4.456865 3.756221 4.048090 2.657633 2.139977 42 H 2.695353 3.896861 6.108445 5.917587 7.108335 43 H 2.832606 3.576379 5.317496 5.502844 6.823002 26 27 28 29 30 26 C 0.000000 27 C 1.382035 0.000000 28 C 2.404001 1.397495 0.000000 29 C 2.783004 2.421319 1.397700 0.000000 30 C 2.410499 2.783389 2.404165 1.381727 0.000000 31 C 3.708796 2.445702 1.428146 2.448107 3.710288 32 H 12.435382 13.669021 13.850524 12.821035 11.501503 33 H 9.645805 10.994509 11.532416 10.818025 9.445474 34 H 8.921881 10.197377 10.571085 9.743369 8.401932 35 H 11.125231 12.142545 12.049067 10.913959 9.776235 36 H 6.239672 7.306166 7.292231 6.200657 4.906400 37 H 2.878592 4.208542 5.252179 5.286937 4.299238 38 H 1.080668 2.125146 3.377189 3.863581 3.396197 39 H 2.141969 1.080049 2.149792 3.398608 3.863415 40 H 3.863159 3.398522 2.149807 1.080178 2.141855 41 H 3.384334 3.863093 3.387746 2.141899 1.079801 42 H 8.305817 9.452749 9.564157 8.548781 7.265889 43 H 7.825864 9.078108 9.441939 8.634227 7.309177 31 32 33 34 35 31 C 0.000000 32 H 15.201165 0.000000 33 H 12.951883 4.152184 0.000000 34 H 11.955249 4.964255 3.560727 0.000000 35 H 13.251095 5.579642 7.024144 4.254083 0.000000 36 H 8.606782 6.629522 5.416629 4.505782 5.822569 37 H 6.582870 10.696237 7.375469 6.956322 10.033571 38 H 4.568866 12.464628 9.388442 8.837364 11.406361 39 H 2.663615 14.570584 11.724462 11.010628 13.108385 40 H 2.667043 13.135317 11.430807 10.256636 11.029510 41 H 4.586999 10.725041 8.990053 7.847398 8.914867 42 H 10.885325 4.574227 3.829846 4.517607 6.137535 43 H 10.816963 5.148439 2.784121 4.424754 7.181986 36 37 38 39 40 36 H 0.000000 37 H 5.529373 0.000000 38 H 6.592586 2.209891 0.000000 39 H 8.304800 4.652898 2.449317 0.000000 40 H 6.521686 6.307824 4.943704 4.288407 0.000000 41 H 4.095531 4.776707 4.284276 4.943136 2.476075 42 H 2.678932 7.081437 8.471524 10.381584 8.886878 43 H 3.385866 6.143138 7.773459 9.895075 9.165681 41 42 43 41 H 0.000000 42 H 6.528430 0.000000 43 H 6.793426 1.780319 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3366377 0.0584630 0.0557307 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.4822509006 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.4470049211 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-47478.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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1288. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 1691 217. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1288. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2826 1295. Error on total polarization charges = 0.00602 SCF Done: E(RPW6B95D3) = -1756.79213802 A.U. after 3 cycles NFock= 3 Conv=0.62D-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 -0.000000540 -0.000000119 -0.000000258 2 9 -0.000000972 0.000001157 0.000000420 3 9 0.000000362 -0.000000208 -0.000000061 4 8 -0.000000778 -0.000000072 -0.000000253 5 1 -0.000000950 0.000000236 -0.000000075 6 7 -0.000001306 -0.000000460 -0.000000516 7 7 -0.000000527 -0.000000519 -0.000000412 8 7 -0.000000680 -0.000000575 -0.000000441 9 7 0.000000317 0.000000105 0.000000147 10 7 0.000002016 0.000000140 0.000000530 11 6 -0.000000951 -0.000000493 -0.000000460 12 6 -0.000001213 -0.000000539 -0.000000559 13 6 -0.000000371 -0.000000590 -0.000000426 14 6 -0.000000334 -0.000000239 -0.000000295 15 6 -0.000000381 0.000000423 -0.000000034 16 6 -0.000000739 0.000000471 0.000000107 17 6 -0.000000593 0.000000908 0.000000293 18 6 -0.000000026 0.000001149 0.000000567 19 6 0.000000179 -0.000000288 0.000000337 20 6 0.000000021 0.000000580 0.000000013 21 6 0.000000060 -0.000000049 -0.000000153 22 6 -0.000000052 -0.000000207 -0.000000049 23 6 -0.000000286 -0.000000033 0.000000035 24 6 0.000000216 -0.000000134 0.000000133 25 6 0.000000624 0.000000011 0.000000113 26 6 0.000000525 0.000000001 0.000000098 27 6 0.000000904 -0.000000061 0.000000188 28 6 0.000001355 0.000000065 0.000000295 29 6 0.000001449 0.000000123 0.000000280 30 6 0.000001079 0.000000028 0.000000252 31 6 0.000001691 0.000000140 0.000000516 32 1 -0.000000912 -0.000000454 -0.000000415 33 1 -0.000001398 -0.000000551 -0.000000579 34 1 -0.000001031 0.000000515 0.000000060 35 1 -0.000000104 0.000001047 0.000000589 36 1 0.000000364 -0.000000050 0.000000022 37 1 -0.000000438 -0.000000068 -0.000000077 38 1 0.000000176 -0.000000065 0.000000013 39 1 0.000000809 0.000000005 0.000000212 40 1 0.000001791 0.000000136 0.000000456 41 1 0.000001146 0.000000068 0.000000258 42 1 -0.000000023 -0.000000685 -0.000000360 43 1 -0.000000478 -0.000000849 -0.000000512 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002016 RMS 0.000000601 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000493 RMS 0.000000067 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= 4.18D-11 DEPred=-1.07D-12 R=-3.90D+01 Trust test=-3.90D+01 RLast= 3.90D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00118 0.00374 0.00562 0.00670 0.01092 Eigenvalues --- 0.01192 0.01448 0.01524 0.01620 0.01842 Eigenvalues --- 0.01854 0.01887 0.01987 0.02093 0.02122 Eigenvalues --- 0.02124 0.02156 0.02182 0.02189 0.02216 Eigenvalues --- 0.02229 0.02235 0.02254 0.02260 0.02309 Eigenvalues --- 0.02316 0.02379 0.02430 0.02508 0.02523 Eigenvalues --- 0.02589 0.03442 0.04340 0.05220 0.05444 Eigenvalues --- 0.05612 0.06220 0.06337 0.07063 0.07480 Eigenvalues --- 0.08066 0.08121 0.09301 0.12795 0.13340 Eigenvalues --- 0.15384 0.15740 0.15838 0.15917 0.15987 Eigenvalues --- 0.16002 0.16007 0.16011 0.16043 0.16127 Eigenvalues --- 0.16250 0.16658 0.19948 0.21680 0.22053 Eigenvalues --- 0.22840 0.23067 0.23343 0.23425 0.23656 Eigenvalues --- 0.23944 0.24360 0.24790 0.24909 0.24939 Eigenvalues --- 0.25208 0.25849 0.25875 0.26305 0.26692 Eigenvalues --- 0.27597 0.31336 0.33003 0.34352 0.34673 Eigenvalues --- 0.34937 0.35396 0.35500 0.35800 0.35862 Eigenvalues --- 0.35884 0.35951 0.35999 0.36098 0.36286 Eigenvalues --- 0.36454 0.36566 0.37041 0.38380 0.39857 Eigenvalues --- 0.40607 0.41202 0.41747 0.42306 0.43012 Eigenvalues --- 0.43751 0.44637 0.45067 0.46122 0.46270 Eigenvalues --- 0.46810 0.47257 0.47452 0.47828 0.49460 Eigenvalues --- 0.49959 0.51695 0.52344 0.52817 0.53536 Eigenvalues --- 0.53623 0.54434 0.54755 0.56347 0.57064 Eigenvalues --- 0.60987 0.67491 1.28703 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 196 195 194 193 192 191 190 189 188 187 RFO step: Lambda=-3.27830417D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.17850229D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003305 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34424 0.00000 0.00000 0.00000 0.00000 3.34424 R2 3.19374 0.00000 0.00000 0.00000 0.00000 3.19374 R3 2.53761 -0.00000 0.00000 -0.00000 -0.00000 2.53761 R4 2.57882 -0.00000 0.00000 -0.00000 -0.00000 2.57881 R5 1.82276 0.00000 0.00000 0.00000 0.00000 1.82276 R6 2.66387 -0.00000 0.00000 -0.00000 -0.00000 2.66387 R7 2.56532 -0.00000 0.00000 -0.00000 -0.00000 2.56532 R8 2.48643 -0.00000 0.00000 -0.00000 -0.00000 2.48643 R9 2.55376 0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48837 -0.00000 0.00000 -0.00000 -0.00000 2.48837 R11 2.54294 0.00000 0.00000 0.00000 0.00000 2.54294 R12 2.71707 -0.00000 0.00000 -0.00000 -0.00000 2.71707 R13 2.52435 0.00000 0.00000 0.00000 0.00000 2.52435 R14 2.53347 0.00000 0.00000 0.00000 0.00000 2.53347 R15 2.18966 0.00000 0.00000 0.00000 0.00000 2.18966 R16 2.03527 -0.00000 0.00000 -0.00000 -0.00000 2.03527 R17 2.03345 0.00000 0.00000 0.00000 0.00000 2.03345 R18 2.91675 -0.00000 0.00000 0.00000 0.00000 2.91675 R19 2.04768 0.00000 0.00000 0.00000 0.00000 2.04768 R20 2.05702 0.00000 0.00000 0.00000 0.00000 2.05702 R21 2.95420 0.00000 0.00000 0.00000 0.00000 2.95420 R22 2.77511 0.00000 0.00000 0.00000 0.00000 2.77511 R23 2.63483 0.00000 0.00000 0.00000 0.00000 2.63483 R24 2.62753 -0.00000 0.00000 -0.00000 -0.00000 2.62753 R25 2.61390 -0.00000 0.00000 0.00000 0.00000 2.61390 R26 2.03921 0.00000 0.00000 0.00000 0.00000 2.03921 R27 2.63618 -0.00000 0.00000 -0.00000 -0.00000 2.63618 R28 2.59433 -0.00000 0.00000 -0.00000 -0.00000 2.59433 R29 2.04946 -0.00000 0.00000 -0.00000 -0.00000 2.04946 R30 2.57046 -0.00000 0.00000 -0.00000 -0.00000 2.57046 R31 2.61316 0.00000 0.00000 0.00000 0.00000 2.61316 R32 2.04186 0.00000 0.00000 0.00000 0.00000 2.04186 R33 2.63261 0.00000 0.00000 -0.00000 -0.00000 2.63261 R34 2.03518 0.00000 0.00000 0.00000 0.00000 2.03518 R35 2.77465 0.00000 0.00000 -0.00000 -0.00000 2.77465 R36 2.64018 0.00000 0.00000 0.00000 0.00000 2.64018 R37 2.64122 0.00000 0.00000 -0.00000 -0.00000 2.64122 R38 2.61167 0.00000 0.00000 0.00000 0.00000 2.61167 R39 2.04217 0.00000 0.00000 0.00000 0.00000 2.04217 R40 2.64088 0.00000 0.00000 0.00000 0.00000 2.64088 R41 2.04100 0.00000 0.00000 0.00000 0.00000 2.04100 R42 2.64127 0.00000 0.00000 0.00000 0.00000 2.64127 R43 2.69881 0.00000 0.00000 0.00000 0.00000 2.69881 R44 2.61109 0.00000 0.00000 0.00000 0.00000 2.61109 R45 2.04124 0.00000 0.00000 0.00000 0.00000 2.04124 R46 2.04053 0.00000 0.00000 0.00000 0.00000 2.04053 A1 1.55286 0.00000 0.00000 0.00000 0.00000 1.55286 A2 1.89948 -0.00000 0.00000 -0.00000 -0.00000 1.89948 A3 1.78828 0.00000 0.00000 0.00000 0.00000 1.78828 A4 1.78391 -0.00000 0.00000 -0.00000 -0.00000 1.78391 A5 1.91521 0.00000 0.00000 -0.00000 -0.00000 1.91521 A6 2.10281 0.00000 0.00000 -0.00000 -0.00000 2.10281 A7 2.25650 -0.00000 0.00000 -0.00000 -0.00000 2.25650 A8 1.95894 0.00000 0.00000 -0.00000 -0.00000 1.95894 A9 2.01197 0.00000 0.00000 0.00000 0.00000 2.01197 A10 2.15007 -0.00000 0.00000 0.00000 0.00000 2.15007 A11 2.12112 -0.00000 0.00000 -0.00000 -0.00000 2.12112 A12 1.92524 -0.00000 0.00000 -0.00000 -0.00000 1.92524 A13 2.21875 0.00000 0.00000 -0.00000 -0.00000 2.21875 A14 2.13919 0.00000 0.00000 0.00000 0.00000 2.13919 A15 1.93450 -0.00000 0.00000 -0.00000 -0.00000 1.93450 A16 1.87756 0.00000 0.00000 0.00000 0.00000 1.87756 A17 1.91910 0.00000 0.00000 0.00000 0.00000 1.91910 A18 1.92570 0.00000 0.00000 -0.00000 -0.00000 1.92570 A19 1.88581 -0.00000 0.00000 -0.00000 -0.00000 1.88581 A20 1.92151 -0.00000 0.00000 0.00000 0.00000 1.92151 A21 1.83263 -0.00000 0.00000 -0.00000 -0.00000 1.83263 A22 1.94308 0.00000 0.00000 -0.00000 -0.00000 1.94308 A23 1.95931 0.00000 0.00000 0.00000 0.00000 1.95931 A24 1.91532 0.00000 0.00000 -0.00000 -0.00000 1.91532 A25 1.97051 0.00000 0.00000 -0.00000 -0.00000 1.97051 A26 1.84494 -0.00000 0.00000 0.00000 0.00000 1.84494 A27 2.09276 0.00000 0.00000 -0.00000 -0.00000 2.09276 A28 2.11351 -0.00000 0.00000 -0.00000 -0.00000 2.11351 A29 2.07288 -0.00000 0.00000 0.00000 0.00000 2.07288 A30 2.07531 -0.00000 0.00000 0.00000 0.00000 2.07531 A31 2.13493 0.00000 0.00000 -0.00000 -0.00000 2.13493 A32 2.07045 0.00000 0.00000 0.00000 0.00000 2.07045 A33 2.06678 0.00000 0.00000 0.00000 0.00000 2.06678 A34 2.08972 0.00000 0.00000 0.00000 0.00000 2.08972 A35 2.12474 -0.00000 0.00000 -0.00000 -0.00000 2.12474 A36 2.05626 -0.00000 0.00000 -0.00000 -0.00000 2.05626 A37 2.07205 0.00000 0.00000 0.00000 0.00000 2.07205 A38 2.15264 0.00000 0.00000 0.00000 0.00000 2.15264 A39 2.11738 0.00000 0.00000 0.00000 0.00000 2.11738 A40 2.05698 0.00000 0.00000 0.00000 0.00000 2.05699 A41 2.11133 0.00000 0.00000 0.00000 0.00000 2.11133 A42 2.11337 -0.00000 0.00000 -0.00000 -0.00000 2.11337 A43 2.22921 0.00000 0.00000 0.00000 0.00000 2.22921 A44 2.04357 -0.00000 0.00000 -0.00000 -0.00000 2.04357 A45 2.01020 -0.00000 0.00000 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2.09527 -0.00000 0.00000 0.00000 0.00000 2.09527 A65 2.09238 0.00000 0.00000 0.00000 0.00000 2.09238 A66 2.09554 0.00000 0.00000 -0.00000 -0.00000 2.09554 A67 2.09022 -0.00000 0.00000 -0.00000 -0.00000 2.09022 A68 2.09117 -0.00000 0.00000 -0.00000 -0.00000 2.09117 A69 2.10179 0.00000 0.00000 0.00000 0.00000 2.10179 A70 2.10512 0.00000 0.00000 -0.00000 -0.00000 2.10512 A71 2.07568 -0.00000 0.00000 0.00000 0.00000 2.07568 A72 2.10239 -0.00000 0.00000 0.00000 0.00000 2.10239 A73 3.14039 0.00000 0.00000 0.00000 0.00000 3.14039 A74 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D1 -0.00331 -0.00000 0.00000 -0.00000 -0.00000 -0.00331 D2 3.08612 -0.00000 0.00000 -0.00000 -0.00000 3.08612 D3 -0.00231 0.00000 0.00000 -0.00000 -0.00000 -0.00231 D4 3.13036 0.00000 0.00000 -0.00001 -0.00001 3.13036 D5 -2.86312 -0.00000 0.00000 -0.00000 -0.00000 -2.86312 D6 -0.79163 0.00000 0.00000 -0.00000 -0.00000 -0.79163 D7 1.27285 -0.00000 0.00000 -0.00000 -0.00000 1.27285 D8 0.00408 0.00000 0.00000 0.00000 0.00000 0.00409 D9 3.13865 0.00000 0.00000 0.00000 0.00000 3.13865 D10 -0.01312 -0.00000 0.00000 -0.00000 -0.00000 -0.01312 D11 3.13016 -0.00000 0.00000 -0.00000 -0.00000 3.13016 D12 -0.01427 -0.00000 0.00000 -0.00000 -0.00000 -0.01427 D13 -3.02741 0.00000 0.00000 0.00000 0.00000 -3.02741 D14 0.00631 -0.00000 0.00000 -0.00000 -0.00000 0.00631 D15 -3.12838 0.00000 0.00000 0.00000 0.00000 -3.12838 D16 0.01816 0.00000 0.00000 0.00000 0.00000 0.01816 D17 -3.12503 0.00000 0.00000 0.00000 0.00000 -3.12503 D18 3.01664 0.00000 0.00000 -0.00000 -0.00000 3.01664 D19 -0.12655 -0.00000 0.00000 -0.00000 -0.00000 -0.12655 D20 1.74106 0.00000 0.00000 -0.00000 -0.00000 1.74106 D21 -0.36561 0.00000 0.00000 -0.00000 -0.00000 -0.36561 D22 -2.45820 -0.00000 0.00000 -0.00000 -0.00000 -2.45820 D23 -1.24411 0.00000 0.00000 0.00000 0.00000 -1.24411 D24 2.93240 0.00000 0.00000 0.00000 0.00000 2.93240 D25 0.83981 -0.00000 0.00000 0.00000 0.00000 0.83981 D26 0.00822 0.00000 0.00000 0.00000 0.00000 0.00822 D27 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0.00000 0.00000 0.00000 -3.14100 D101 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D102 -0.00054 -0.00000 0.00000 -0.00000 -0.00000 -0.00054 D103 0.00073 0.00000 0.00000 0.00000 0.00000 0.00073 D104 3.14114 -0.00000 0.00000 0.00000 0.00000 3.14114 D105 -3.14003 0.00000 0.00000 0.00000 0.00000 -3.14003 D106 0.00038 -0.00000 0.00000 0.00000 0.00000 0.00038 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=-9.875375D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230408 5.330082 7.763595 2 9 0 -0.203579 7.355458 1.467815 3 9 0 3.054954 10.102378 4.835543 4 8 0 2.795732 5.892480 5.092397 5 1 0 1.848571 5.713667 5.056487 6 7 0 4.825366 6.250001 1.486281 7 7 0 4.794785 8.246433 2.543004 8 7 0 4.713261 7.233229 3.433530 9 7 0 1.924307 7.702737 8.770838 10 7 0 -0.168177 9.200034 15.905342 11 6 0 4.864257 7.603927 1.395709 12 6 0 4.719659 6.055141 2.783235 13 6 0 4.478087 7.503255 4.826039 14 6 0 2.992691 7.285277 5.184377 15 6 0 2.086299 8.055946 4.170265 16 6 0 1.291248 7.347107 3.270549 17 6 0 0.557320 8.048054 2.330701 18 6 0 0.529617 9.442664 2.312422 19 6 0 1.357738 10.111266 3.179562 20 6 0 2.141016 9.441478 4.067299 21 6 0 2.641614 7.810408 6.510102 22 6 0 2.259314 7.094467 7.629692 23 6 0 1.765536 5.490816 9.380486 24 6 0 1.654977 6.829081 9.751420 25 6 0 1.266451 7.316553 11.080809 26 6 0 1.070515 6.442322 12.152858 27 6 0 0.701292 6.922710 13.395002 28 6 0 0.523250 8.296110 13.582259 29 6 0 0.719656 9.179041 12.516697 30 6 0 1.088451 8.688653 11.278682 31 6 0 0.141663 8.795876 14.864534 32 1 0 4.952244 8.129944 0.460010 33 1 0 4.647767 5.110982 3.294405 34 1 0 1.281003 6.268636 3.235134 35 1 0 -0.185300 9.941290 1.667083 36 1 0 2.660973 8.883474 6.635188 37 1 0 1.585606 4.618594 9.986063 38 1 0 1.211513 5.378276 12.027287 39 1 0 0.551906 6.243785 14.221591 40 1 0 0.581528 10.239922 12.665814 41 1 0 1.242753 9.360567 10.447602 42 1 0 4.763433 8.531804 5.012637 43 1 0 5.075295 6.832076 5.440655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.047219 0.000000 3 F 5.659344 5.431870 0.000000 4 O 2.787684 4.926842 4.225684 0.000000 5 H 2.760684 4.448074 4.556858 0.964561 0.000000 6 N 6.854541 5.149046 5.403029 4.153469 4.679244 7 N 6.506589 5.189751 3.424511 4.004586 4.627383 8 N 5.341909 5.296631 3.598283 2.868164 3.626225 9 N 2.595714 7.614634 4.745860 4.191341 4.214089 10 N 9.328333 14.554927 11.564742 11.689502 11.572368 11 C 7.256550 5.074436 4.620421 4.568736 5.105756 12 C 5.614808 5.259224 4.833564 3.010014 3.677965 13 C 4.289986 5.763464 2.963247 2.344325 3.189057 14 C 3.325091 4.902439 2.839299 1.409658 1.948159 15 C 4.512552 3.610743 2.359825 2.456462 2.515586 16 C 5.013768 2.341886 3.626484 2.774625 2.483608 17 C 6.301026 1.342843 4.090558 4.157397 3.814000 18 C 7.037138 2.367988 3.630247 5.046518 4.814036 19 C 6.680916 3.600316 2.371264 4.850250 4.806521 20 C 5.529392 4.075037 1.364650 3.751649 3.867892 21 C 2.809334 5.807475 2.868470 2.389997 2.671748 22 C 1.769695 6.640986 4.181847 2.858388 2.949017 23 C 1.690053 8.364489 6.601940 4.428357 4.330535 24 C 2.555302 8.505846 6.069617 4.887232 4.829495 25 C 3.984870 9.724821 7.068445 6.342536 6.261035 26 C 4.674190 10.799411 8.418854 7.288951 7.175987 27 C 6.048752 11.969288 9.429440 8.624459 8.503462 28 C 6.750449 12.172628 9.283166 9.111497 9.006347 29 C 6.299907 11.236352 8.081231 8.380441 8.302891 30 C 4.993987 9.984982 6.883298 7.000251 6.938590 31 C 8.172999 13.478356 10.524964 10.534156 10.421676 32 H 8.281907 5.310181 5.160959 5.578154 6.049692 33 H 5.085793 5.648864 5.461336 2.696952 3.362092 34 H 4.721145 2.551193 4.517277 2.425969 1.986819 35 H 8.016629 2.593564 4.534792 6.083765 5.787701 36 H 3.753037 6.102642 2.208998 3.368146 3.633176 37 H 2.421022 9.124262 7.665424 5.199534 5.056586 38 H 4.384009 10.835783 8.799807 7.132100 7.007880 39 H 6.734830 12.824406 10.452363 9.407463 9.271543 40 H 7.131416 11.590156 8.212789 9.008862 8.943951 41 H 4.942081 9.313910 5.943868 6.566398 6.536897 42 H 4.922907 6.214561 2.327437 3.293059 4.054656 43 H 3.968050 6.627511 3.891377 2.490086 3.436593 6 7 8 9 10 6 N 0.000000 7 N 2.259058 0.000000 8 N 2.184281 1.351394 0.000000 9 N 7.974419 6.879038 6.040328 0.000000 10 N 15.541798 14.286092 13.536723 7.584295 0.000000 11 C 1.357510 1.316787 2.076760 7.940126 15.440286 12 C 1.315764 2.205701 1.345666 6.810283 14.351689 13 C 3.584025 2.421747 1.437812 4.703512 12.133333 14 C 4.255163 3.338894 2.455308 3.765425 11.340039 15 C 4.238832 3.165463 2.849662 4.616955 12.004318 16 C 4.108193 3.689564 3.427785 5.548011 12.853064 17 C 4.707681 4.247416 4.376303 6.592668 13.642737 18 C 5.415632 4.435740 4.862239 6.832544 13.612982 19 C 5.459031 3.961830 4.427994 6.114277 12.849290 20 C 4.904378 3.285437 3.448837 5.019309 12.063579 21 C 5.695825 4.534768 3.753685 2.374248 9.904369 22 C 6.711128 5.799141 4.863012 1.335828 8.877641 23 C 8.500435 7.970002 6.862315 2.299886 7.750567 24 C 8.871258 7.989276 7.030802 1.340654 6.842227 25 C 10.288750 9.284822 8.388583 2.432669 5.374177 26 C 11.309808 10.462996 9.482711 3.708863 4.818763 27 C 12.620544 11.673678 10.743520 4.846348 3.499142 28 C 13.000287 11.836960 11.030984 5.046268 2.586864 29 C 12.128734 10.814387 10.111329 4.202631 3.503085 30 C 10.761165 9.499712 8.763784 2.821341 4.821474 31 C 14.401257 13.182318 12.410045 6.442507 1.158718 32 H 2.145581 2.092183 3.114969 8.855551 16.307118 33 H 2.144345 3.227579 2.127810 6.642722 14.104943 34 H 3.952385 4.091135 3.570742 5.754521 13.085389 35 H 6.226162 5.333013 5.869398 7.741117 14.257551 36 H 6.175032 4.658856 4.145577 2.549082 9.697425 37 H 9.241419 8.880268 7.717139 3.332181 7.687862 38 H 11.177327 10.536497 9.463390 4.063946 5.616823 39 H 13.433191 12.585786 11.605091 5.807128 3.477492 40 H 12.606014 11.144362 10.552085 4.838512 3.483958 41 H 10.139823 8.737327 8.109698 2.454476 5.639452 42 H 4.200673 2.486263 2.045090 4.782475 11.975739 43 H 4.004791 3.236584 2.078591 4.666572 11.941981 11 12 13 14 15 11 C 0.000000 12 C 2.084437 0.000000 13 C 3.453467 2.515639 0.000000 14 C 4.237724 3.203301 1.543477 0.000000 15 C 3.952155 3.586315 2.540896 1.563298 0.000000 16 C 4.043189 3.696033 3.549630 2.561537 1.394291 17 C 4.429579 4.636977 4.679309 3.828359 2.392036 18 C 4.796918 5.408644 5.066556 4.355362 2.792459 19 C 4.665249 5.283156 4.387389 3.831262 2.395128 20 C 4.234387 4.445841 3.129584 2.573406 1.390430 21 C 5.580304 4.613976 2.510586 1.468525 2.417334 22 C 6.775532 5.533682 3.598684 2.560042 3.594720 23 C 8.821790 7.250450 5.670170 4.725815 5.816286 24 C 8.984307 7.651592 5.716978 4.780740 5.730665 25 C 10.335761 9.075546 7.033605 6.144004 6.998176 26 C 11.465516 10.062603 8.149809 7.277710 8.207155 27 C 12.719173 11.380226 9.382341 8.532076 9.396714 28 C 12.955133 11.800454 9.640578 8.811603 9.543922 29 C 11.972263 10.977206 8.722400 7.906702 8.531822 30 C 10.635154 9.606960 7.384537 6.537289 7.205943 31 C 14.322461 13.207099 11.011213 10.203710 10.894792 32 H 1.077018 3.123504 4.436190 5.183913 4.688828 33 H 3.141129 1.076057 2.845640 3.322474 4.000132 34 H 4.243371 3.474788 3.778440 2.786214 2.171969 35 H 5.570901 6.356617 6.137605 5.433727 3.870479 36 H 5.826134 5.203383 2.912031 2.183832 2.662874 37 H 9.667262 7.985404 6.581304 5.669857 6.774185 38 H 11.459778 9.910485 8.188040 7.323569 8.346733 39 H 13.599618 12.175456 10.260485 9.418778 10.327994 40 H 12.341212 11.502256 9.172491 8.397353 8.899913 41 H 9.906455 9.041971 6.746774 5.922048 6.466728 42 H 3.735411 3.332568 1.083584 2.172291 2.846590 43 H 4.123334 2.791413 1.088527 2.146697 3.470712 16 17 18 19 20 16 C 0.000000 17 C 1.383217 0.000000 18 C 2.426819 1.395005 0.000000 19 C 2.766456 2.370249 1.372861 0.000000 20 C 2.396520 2.732307 2.382479 1.360227 0.000000 21 C 3.540175 4.676340 4.974466 4.246738 2.979643 22 C 4.472483 5.646717 6.064590 5.451383 4.267681 23 C 6.403288 7.595967 8.191589 7.743792 6.631642 24 C 6.511708 7.599856 7.964668 7.351898 6.274558 25 C 7.810359 8.809219 9.052507 8.381435 7.380345 26 C 8.931000 9.965767 10.301883 9.698644 8.690061 27 C 10.150502 11.122314 11.366759 10.721615 9.768471 28 C 10.383728 11.254344 11.328012 10.592794 9.719233 29 C 9.443196 10.249878 10.209448 9.405226 8.572132 30 C 8.122257 8.986592 9.015245 8.227520 7.326573 31 C 11.740569 12.563000 12.574751 11.821492 10.999749 32 H 4.681331 4.777191 4.971347 4.923624 4.757695 33 H 4.033242 5.127073 6.056973 5.986678 5.063039 34 H 1.079101 2.123215 3.389754 3.843799 3.391026 35 H 3.388375 2.139210 1.084526 2.167360 3.379733 36 H 3.944283 4.863321 4.851977 3.891947 2.678764 37 H 7.254623 8.451220 9.125323 8.749276 7.655093 38 H 8.975696 10.078663 10.552859 10.035179 8.985265 39 H 11.031286 12.026998 12.331328 11.727455 10.763836 40 H 9.856120 10.565010 10.384173 9.518826 8.775191 41 H 7.454292 8.250854 8.166790 7.307611 6.443732 42 H 4.061336 5.011804 5.103531 4.177753 2.932275 43 H 4.392452 5.618053 6.104441 5.448473 4.159938 21 22 23 24 25 21 C 0.000000 22 C 1.382826 0.000000 23 C 3.793036 2.425034 0.000000 24 C 3.527407 2.222022 1.393115 0.000000 25 C 4.798576 3.597959 2.544307 1.468283 0.000000 26 C 6.015040 4.722030 3.012385 2.501616 1.397126 27 C 7.207961 5.974590 4.393093 3.767488 2.414540 28 C 7.398566 6.315926 5.202677 4.255386 2.787317 29 C 6.453391 5.531619 4.953048 3.747518 2.414461 30 C 5.091462 4.150599 3.779914 2.472142 1.397675 31 C 8.775958 7.728012 6.605692 5.683514 4.215462 32 H 6.484191 7.728417 9.833362 9.944572 11.271559 33 H 4.653199 5.332320 6.744770 7.321318 8.770743 34 H 3.867007 4.577252 6.213303 6.551026 7.915362 35 H 5.998911 7.045087 9.116417 8.856013 9.880033 36 H 1.080505 2.085884 4.455176 3.865677 4.915636 37 H 4.835818 3.483721 1.076972 2.223988 2.929046 38 H 6.196756 4.835498 2.706503 2.735154 2.157721 39 H 8.141760 6.862364 5.047391 4.641311 3.394985 40 H 6.931038 6.170201 5.894851 4.613006 3.395210 41 H 4.456872 3.756224 4.048087 2.657634 2.139978 42 H 2.695353 3.896861 6.108445 5.917586 7.108335 43 H 2.832605 3.576378 5.317495 5.502843 6.823001 26 27 28 29 30 26 C 0.000000 27 C 1.382035 0.000000 28 C 2.404001 1.397495 0.000000 29 C 2.783004 2.421319 1.397700 0.000000 30 C 2.410499 2.783389 2.404165 1.381727 0.000000 31 C 3.708797 2.445703 1.428147 2.448108 3.710288 32 H 12.435376 13.669017 13.850525 12.821041 11.501509 33 H 9.645796 10.994502 11.532417 10.818032 9.445482 34 H 8.921898 10.197391 10.571086 9.743356 8.401918 35 H 11.125256 12.142567 12.049070 10.913940 9.776214 36 H 6.239668 7.306163 7.292232 6.200663 4.906406 37 H 2.878593 4.208542 5.252176 5.286932 4.299233 38 H 1.080668 2.125147 3.377189 3.863582 3.396197 39 H 2.141969 1.080049 2.149793 3.398608 3.863415 40 H 3.863160 3.398522 2.149807 1.080178 2.141855 41 H 3.384334 3.863093 3.387747 2.141900 1.079801 42 H 8.305801 9.452735 9.564158 8.548798 7.265907 43 H 7.825844 9.078091 9.441940 8.634246 7.309197 31 32 33 34 35 31 C 0.000000 32 H 15.201167 0.000000 33 H 12.951884 4.152184 0.000000 34 H 11.955249 4.964252 3.560727 0.000000 35 H 13.251097 5.579639 7.024143 4.254083 0.000000 36 H 8.606784 6.629522 5.416629 4.505781 5.822569 37 H 6.582867 10.696238 7.375471 6.956325 10.033575 38 H 4.568867 12.464616 9.388424 8.837393 11.406402 39 H 2.663615 14.570576 11.724450 11.010651 13.108421 40 H 2.667043 13.135328 11.430820 10.256614 11.029474 41 H 4.586999 10.725053 8.990068 7.847369 8.914824 42 H 10.885328 4.574227 3.829847 4.517606 6.137535 43 H 10.816965 5.148440 2.784121 4.424753 7.181986 36 37 38 39 40 36 H 0.000000 37 H 5.529374 0.000000 38 H 6.592577 2.209899 0.000000 39 H 8.304796 4.652900 2.449318 0.000000 40 H 6.521694 6.307818 4.943704 4.288407 0.000000 41 H 4.095542 4.776701 4.284276 4.943136 2.476076 42 H 2.678932 7.081438 8.471492 10.381562 8.886907 43 H 3.385866 6.143140 7.773420 9.895048 9.165713 41 42 43 41 H 0.000000 42 H 6.528467 0.000000 43 H 6.793465 1.780319 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3366378 0.0584630 0.0557306 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.4821111166 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.4468651368 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-47478.chk" B after Tr= -0.000047 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= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1630. Iteration 1 A*A^-1 deviation from orthogonality is 3.18D-15 for 1691 217. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1630. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 1929 1813. Error on total polarization charges = 0.00602 SCF Done: E(RPW6B95D3) = -1756.79213802 A.U. after 5 cycles NFock= 5 Conv=0.48D-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 -0.000000614 -0.000000042 -0.000000100 2 9 -0.000001000 0.000001086 0.000000352 3 9 0.000000633 -0.000000040 0.000000183 4 8 -0.000000938 -0.000000063 -0.000000166 5 1 -0.000000843 0.000000208 -0.000000053 6 7 -0.000001445 -0.000000483 -0.000000595 7 7 -0.000000523 -0.000000561 -0.000000381 8 7 -0.000000770 -0.000000556 -0.000000496 9 7 0.000000370 -0.000000154 -0.000000033 10 7 0.000002031 0.000000115 0.000000468 11 6 -0.000000838 -0.000000486 -0.000000439 12 6 -0.000001058 -0.000000524 -0.000000491 13 6 -0.000000411 -0.000000607 -0.000000333 14 6 -0.000000437 -0.000000046 -0.000000167 15 6 -0.000000222 -0.000000084 0.000000188 16 6 -0.000000641 0.000000586 0.000000121 17 6 -0.000000621 0.000000773 0.000000335 18 6 -0.000000333 0.000000595 0.000000264 19 6 0.000000156 0.000001122 0.000000251 20 6 0.000000068 -0.000000126 0.000000139 21 6 -0.000000058 -0.000000179 0.000000046 22 6 -0.000000024 0.000000005 -0.000000030 23 6 -0.000000202 -0.000000048 -0.000000180 24 6 0.000000257 0.000000054 -0.000000078 25 6 0.000000601 -0.000000007 0.000000163 26 6 0.000000524 -0.000000013 0.000000080 27 6 0.000000848 0.000000086 0.000000222 28 6 0.000001347 0.000000039 0.000000316 29 6 0.000001448 0.000000069 0.000000414 30 6 0.000001097 0.000000037 0.000000241 31 6 0.000001742 0.000000091 0.000000391 32 1 -0.000000921 -0.000000441 -0.000000447 33 1 -0.000001388 -0.000000527 -0.000000592 34 1 -0.000001047 0.000000557 0.000000071 35 1 -0.000000166 0.000001123 0.000000530 36 1 0.000000356 -0.000000206 -0.000000009 37 1 -0.000000403 0.000000011 -0.000000136 38 1 0.000000139 -0.000000024 0.000000008 39 1 0.000000795 0.000000028 0.000000154 40 1 0.000001827 0.000000089 0.000000443 41 1 0.000001171 0.000000040 0.000000294 42 1 -0.000000015 -0.000000697 -0.000000388 43 1 -0.000000492 -0.000000802 -0.000000564 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002031 RMS 0.000000599 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000420 RMS 0.000000064 Search for a local minimum. Step number 197 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 197 DE= 3.18D-12 DEPred=-9.88D-12 R=-3.22D-01 Trust test=-3.22D-01 RLast= 1.11D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 0 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00118 0.00374 0.00562 0.00670 0.01092 Eigenvalues --- 0.01192 0.01448 0.01524 0.01620 0.01842 Eigenvalues --- 0.01854 0.01887 0.01987 0.02093 0.02122 Eigenvalues --- 0.02124 0.02156 0.02182 0.02189 0.02216 Eigenvalues --- 0.02229 0.02235 0.02254 0.02260 0.02309 Eigenvalues --- 0.02316 0.02379 0.02430 0.02508 0.02523 Eigenvalues --- 0.02589 0.03442 0.04340 0.05220 0.05444 Eigenvalues --- 0.05612 0.06220 0.06337 0.07063 0.07480 Eigenvalues --- 0.08066 0.08121 0.09301 0.12795 0.13340 Eigenvalues --- 0.15384 0.15740 0.15838 0.15917 0.15987 Eigenvalues --- 0.16002 0.16007 0.16011 0.16043 0.16127 Eigenvalues --- 0.16250 0.16658 0.19948 0.21680 0.22053 Eigenvalues --- 0.22840 0.23067 0.23343 0.23425 0.23656 Eigenvalues --- 0.23944 0.24360 0.24790 0.24909 0.24939 Eigenvalues --- 0.25208 0.25849 0.25875 0.26305 0.26692 Eigenvalues --- 0.27597 0.31336 0.33003 0.34352 0.34673 Eigenvalues --- 0.34937 0.35396 0.35500 0.35800 0.35862 Eigenvalues --- 0.35884 0.35951 0.35999 0.36098 0.36286 Eigenvalues --- 0.36454 0.36566 0.37041 0.38380 0.39857 Eigenvalues --- 0.40607 0.41202 0.41747 0.42306 0.43012 Eigenvalues --- 0.43751 0.44637 0.45067 0.46122 0.46270 Eigenvalues --- 0.46810 0.47257 0.47452 0.47828 0.49460 Eigenvalues --- 0.49959 0.51695 0.52344 0.52817 0.53536 Eigenvalues --- 0.53623 0.54434 0.54755 0.56347 0.57064 Eigenvalues --- 0.60987 0.67491 1.28703 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 197 196 195 194 193 192 191 190 189 188 RFO step: Lambda=-3.54948972D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.17850229D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004198 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34424 -0.00000 0.00000 -0.00000 -0.00000 3.34424 R2 3.19374 -0.00000 0.00000 -0.00000 -0.00000 3.19374 R3 2.53761 0.00000 0.00000 0.00000 0.00000 2.53761 R4 2.57881 0.00000 0.00000 0.00000 0.00000 2.57882 R5 1.82276 -0.00000 0.00000 -0.00000 -0.00000 1.82276 R6 2.66387 0.00000 0.00000 0.00000 0.00000 2.66387 R7 2.56532 -0.00000 0.00000 0.00000 0.00000 2.56532 R8 2.48643 0.00000 0.00000 0.00000 0.00000 2.48643 R9 2.55376 -0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48837 0.00000 0.00000 0.00000 0.00000 2.48837 R11 2.54294 -0.00000 0.00000 -0.00000 -0.00000 2.54294 R12 2.71707 0.00000 0.00000 0.00000 0.00000 2.71707 R13 2.52435 -0.00000 0.00000 -0.00000 -0.00000 2.52435 R14 2.53347 -0.00000 0.00000 -0.00000 -0.00000 2.53347 R15 2.18966 -0.00000 0.00000 -0.00000 -0.00000 2.18966 R16 2.03527 0.00000 0.00000 0.00000 0.00000 2.03527 R17 2.03345 -0.00000 0.00000 -0.00000 -0.00000 2.03345 R18 2.91675 0.00000 0.00000 -0.00000 -0.00000 2.91675 R19 2.04768 -0.00000 0.00000 -0.00000 -0.00000 2.04768 R20 2.05702 -0.00000 0.00000 -0.00000 -0.00000 2.05702 R21 2.95420 -0.00000 0.00000 -0.00000 -0.00000 2.95420 R22 2.77511 -0.00000 0.00000 -0.00000 -0.00000 2.77511 R23 2.63483 -0.00000 0.00000 -0.00000 -0.00000 2.63483 R24 2.62753 0.00000 0.00000 0.00000 0.00000 2.62753 R25 2.61390 -0.00000 0.00000 -0.00000 -0.00000 2.61390 R26 2.03921 -0.00000 0.00000 -0.00000 -0.00000 2.03921 R27 2.63618 0.00000 0.00000 0.00000 0.00000 2.63618 R28 2.59433 0.00000 0.00000 0.00000 0.00000 2.59433 R29 2.04946 0.00000 0.00000 0.00000 0.00000 2.04946 R30 2.57046 0.00000 0.00000 0.00000 0.00000 2.57046 R31 2.61316 -0.00000 0.00000 -0.00000 -0.00000 2.61316 R32 2.04186 -0.00000 0.00000 -0.00000 -0.00000 2.04186 R33 2.63261 -0.00000 0.00000 0.00000 0.00000 2.63261 R34 2.03518 -0.00000 0.00000 -0.00000 -0.00000 2.03518 R35 2.77465 -0.00000 0.00000 0.00000 0.00000 2.77465 R36 2.64018 -0.00000 0.00000 -0.00000 -0.00000 2.64018 R37 2.64122 -0.00000 0.00000 0.00000 0.00000 2.64122 R38 2.61167 -0.00000 0.00000 -0.00000 -0.00000 2.61167 R39 2.04217 -0.00000 0.00000 -0.00000 -0.00000 2.04217 R40 2.64088 -0.00000 0.00000 -0.00000 -0.00000 2.64088 R41 2.04100 -0.00000 0.00000 -0.00000 -0.00000 2.04100 R42 2.64127 -0.00000 0.00000 -0.00000 -0.00000 2.64127 R43 2.69881 -0.00000 0.00000 -0.00000 -0.00000 2.69881 R44 2.61109 -0.00000 0.00000 -0.00000 -0.00000 2.61109 R45 2.04124 -0.00000 0.00000 -0.00000 -0.00000 2.04124 R46 2.04053 -0.00000 0.00000 -0.00000 -0.00000 2.04053 A1 1.55286 -0.00000 0.00000 -0.00000 -0.00000 1.55286 A2 1.89948 0.00000 0.00000 0.00000 0.00000 1.89948 A3 1.78828 -0.00000 0.00000 -0.00000 -0.00000 1.78828 A4 1.78391 0.00000 0.00000 0.00000 0.00000 1.78391 A5 1.91521 -0.00000 0.00000 0.00000 0.00000 1.91521 A6 2.10281 -0.00000 0.00000 0.00000 0.00000 2.10281 A7 2.25650 0.00000 0.00000 0.00000 0.00000 2.25650 A8 1.95894 -0.00000 0.00000 0.00000 0.00000 1.95894 A9 2.01197 -0.00000 0.00000 0.00000 0.00000 2.01197 A10 2.15007 -0.00000 0.00000 -0.00000 -0.00000 2.15007 A11 2.12112 0.00000 0.00000 0.00000 0.00000 2.12112 A12 1.92524 0.00000 0.00000 0.00000 0.00000 1.92524 A13 2.21875 -0.00000 0.00000 0.00000 0.00000 2.21875 A14 2.13919 -0.00000 0.00000 -0.00000 -0.00000 2.13919 A15 1.93450 0.00000 0.00000 0.00000 0.00000 1.93450 A16 1.87756 -0.00000 0.00000 -0.00000 -0.00000 1.87756 A17 1.91910 -0.00000 0.00000 0.00000 0.00000 1.91910 A18 1.92570 -0.00000 0.00000 0.00000 0.00000 1.92570 A19 1.88581 -0.00000 0.00000 0.00000 0.00000 1.88581 A20 1.92151 0.00000 0.00000 -0.00000 -0.00000 1.92151 A21 1.83263 0.00000 0.00000 0.00000 0.00000 1.83263 A22 1.94308 0.00000 0.00000 0.00000 0.00000 1.94308 A23 1.95931 -0.00000 0.00000 -0.00000 -0.00000 1.95931 A24 1.91532 -0.00000 0.00000 0.00000 0.00000 1.91532 A25 1.97051 -0.00000 0.00000 0.00000 0.00000 1.97051 A26 1.84494 0.00000 0.00000 -0.00000 -0.00000 1.84494 A27 2.09276 0.00000 0.00000 0.00000 0.00000 2.09276 A28 2.11351 -0.00000 0.00000 -0.00000 -0.00000 2.11351 A29 2.07288 -0.00000 0.00000 -0.00000 -0.00000 2.07288 A30 2.07531 0.00000 0.00000 -0.00000 -0.00000 2.07531 A31 2.13493 -0.00000 0.00000 -0.00000 -0.00000 2.13493 A32 2.07045 -0.00000 0.00000 0.00000 0.00000 2.07045 A33 2.06678 -0.00000 0.00000 -0.00000 -0.00000 2.06678 A34 2.08972 -0.00000 0.00000 -0.00000 -0.00000 2.08972 A35 2.12474 0.00000 0.00000 0.00000 0.00000 2.12474 A36 2.05626 0.00000 0.00000 0.00000 0.00000 2.05626 A37 2.07205 -0.00000 0.00000 -0.00000 -0.00000 2.07205 A38 2.15264 -0.00000 0.00000 -0.00000 -0.00000 2.15264 A39 2.11738 -0.00000 0.00000 -0.00000 -0.00000 2.11738 A40 2.05699 -0.00000 0.00000 -0.00000 -0.00000 2.05698 A41 2.11133 -0.00000 0.00000 -0.00000 -0.00000 2.11133 A42 2.11337 0.00000 0.00000 0.00000 0.00000 2.11337 A43 2.22921 -0.00000 0.00000 -0.00000 -0.00000 2.22921 A44 2.04357 0.00000 0.00000 0.00000 0.00000 2.04357 A45 2.01020 0.00000 0.00000 0.00000 0.00000 2.01020 A46 1.96628 0.00000 0.00000 0.00000 0.00000 1.96628 A47 2.19193 -0.00000 0.00000 -0.00000 -0.00000 2.19193 A48 2.12377 0.00000 0.00000 0.00000 0.00000 2.12377 A49 1.94757 0.00000 0.00000 0.00000 0.00000 1.94758 A50 2.10236 -0.00000 0.00000 -0.00000 -0.00000 2.10236 A51 2.23321 -0.00000 0.00000 0.00000 0.00000 2.23321 A52 1.99908 0.00000 0.00000 -0.00000 -0.00000 1.99908 A53 2.09328 0.00000 0.00000 -0.00000 -0.00000 2.09328 A54 2.19076 -0.00000 0.00000 0.00000 0.00000 2.19076 A55 2.12246 -0.00000 0.00000 0.00000 0.00000 2.12246 A56 2.08037 0.00000 0.00000 -0.00000 -0.00000 2.08037 A57 2.08036 0.00000 0.00000 -0.00000 -0.00000 2.08036 A58 2.10554 -0.00000 0.00000 0.00000 0.00000 2.10554 A59 2.10441 0.00000 0.00000 0.00000 0.00000 2.10442 A60 2.07321 0.00000 0.00000 -0.00000 -0.00000 2.07321 A61 2.08986 0.00000 0.00000 0.00000 0.00000 2.08986 A62 2.10170 -0.00000 0.00000 -0.00000 -0.00000 2.10170 A63 2.09162 0.00000 0.00000 0.00000 0.00000 2.09162 A64 2.09527 0.00000 0.00000 -0.00000 -0.00000 2.09527 A65 2.09238 -0.00000 0.00000 -0.00000 -0.00000 2.09238 A66 2.09554 -0.00000 0.00000 0.00000 0.00000 2.09554 A67 2.09022 -0.00000 0.00000 -0.00000 -0.00000 2.09022 A68 2.09117 0.00000 0.00000 0.00000 0.00000 2.09117 A69 2.10179 -0.00000 0.00000 -0.00000 -0.00000 2.10179 A70 2.10512 -0.00000 0.00000 0.00000 0.00000 2.10512 A71 2.07568 0.00000 0.00000 -0.00000 -0.00000 2.07568 A72 2.10239 0.00000 0.00000 -0.00000 -0.00000 2.10239 A73 3.14039 -0.00000 0.00000 -0.00000 -0.00000 3.14039 A74 3.14133 -0.00000 0.00000 -0.00000 -0.00000 3.14133 D1 -0.00331 0.00000 0.00000 0.00000 0.00000 -0.00331 D2 3.08612 0.00000 0.00000 0.00000 0.00000 3.08612 D3 -0.00231 -0.00000 0.00000 0.00000 0.00000 -0.00231 D4 3.13036 0.00000 0.00000 0.00001 0.00001 3.13036 D5 -2.86312 -0.00000 0.00000 -0.00000 -0.00000 -2.86312 D6 -0.79163 -0.00000 0.00000 0.00000 0.00000 -0.79163 D7 1.27285 -0.00000 0.00000 -0.00000 -0.00000 1.27285 D8 0.00409 -0.00000 0.00000 -0.00000 -0.00000 0.00408 D9 3.13865 -0.00000 0.00000 -0.00000 -0.00000 3.13865 D10 -0.01312 0.00000 0.00000 0.00000 0.00000 -0.01312 D11 3.13016 0.00000 0.00000 0.00000 0.00000 3.13016 D12 -0.01427 0.00000 0.00000 0.00000 0.00000 -0.01427 D13 -3.02741 -0.00000 0.00000 -0.00000 -0.00000 -3.02741 D14 0.00631 0.00000 0.00000 0.00000 0.00000 0.00631 D15 -3.12838 -0.00000 0.00000 -0.00000 -0.00000 -3.12838 D16 0.01816 -0.00000 0.00000 -0.00000 -0.00000 0.01816 D17 -3.12503 -0.00000 0.00000 -0.00000 -0.00000 -3.12503 D18 3.01664 -0.00000 0.00000 0.00000 0.00000 3.01664 D19 -0.12655 0.00000 0.00000 0.00000 0.00000 -0.12655 D20 1.74106 -0.00000 0.00000 0.00000 0.00000 1.74106 D21 -0.36561 -0.00000 0.00000 0.00000 0.00000 -0.36561 D22 -2.45820 0.00000 0.00000 0.00000 0.00000 -2.45820 D23 -1.24411 -0.00000 0.00000 -0.00000 -0.00000 -1.24411 D24 2.93240 -0.00000 0.00000 -0.00000 -0.00000 2.93240 D25 0.83981 0.00000 0.00000 -0.00000 -0.00000 0.83981 D26 0.00822 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0.00000 0.00000 1.03634 D45 0.08882 -0.00000 0.00000 -0.00000 -0.00000 0.08882 D46 -3.02962 -0.00000 0.00000 -0.00000 -0.00000 -3.02962 D47 -1.97871 -0.00000 0.00000 -0.00000 -0.00000 -1.97871 D48 1.18604 -0.00000 0.00000 -0.00000 -0.00000 1.18604 D49 2.21045 -0.00000 0.00000 -0.00000 -0.00000 2.21045 D50 -0.90800 -0.00000 0.00000 -0.00000 -0.00000 -0.90800 D51 -3.07612 -0.00000 0.00000 -0.00000 -0.00000 -3.07612 D52 -0.01163 0.00000 0.00000 0.00000 0.00000 -0.01163 D53 -0.02989 -0.00000 0.00000 -0.00000 -0.00000 -0.02989 D54 3.03459 0.00000 0.00000 0.00000 0.00000 3.03459 D55 0.05172 0.00000 0.00000 0.00000 0.00000 0.05172 D56 3.13505 0.00000 0.00000 0.00000 0.00000 3.13505 D57 -2.99332 -0.00000 0.00000 0.00000 0.00000 -2.99332 D58 0.09000 0.00000 0.00000 0.00000 0.00000 0.09000 D59 3.13999 -0.00000 0.00000 0.00000 0.00000 3.13999 D60 -0.06866 0.00000 0.00000 0.00000 0.00000 -0.06866 D61 0.07263 -0.00000 0.00000 -0.00000 -0.00000 0.07263 D62 -3.13603 -0.00000 0.00000 -0.00000 -0.00000 -3.13603 D63 -3.10264 0.00000 0.00000 0.00000 0.00000 -3.10264 D64 0.10828 0.00000 0.00000 0.00000 0.00000 0.10829 D65 0.10687 0.00000 0.00000 0.00000 0.00000 0.10687 D66 -2.96539 0.00000 0.00000 0.00000 0.00000 -2.96539 D67 -0.04617 -0.00000 0.00000 -0.00000 -0.00000 -0.04617 D68 3.02264 0.00000 0.00000 -0.00000 -0.00000 3.02264 D69 3.03001 0.00000 0.00000 0.00000 0.00000 3.03001 D70 -0.05150 0.00000 0.00000 -0.00000 -0.00000 -0.05150 D71 0.09394 -0.00000 0.00000 -0.00000 -0.00000 0.09394 D72 -3.10423 -0.00000 0.00000 0.00000 0.00000 -3.10423 D73 -3.07043 -0.00000 0.00000 -0.00000 -0.00000 -3.07043 D74 0.01459 -0.00000 0.00000 0.00000 0.00000 0.01459 D75 0.00763 0.00000 0.00000 -0.00000 -0.00000 0.00762 D76 3.13737 0.00000 0.00000 0.00000 0.00000 3.13738 D77 -3.12420 -0.00000 0.00000 -0.00001 -0.00001 -3.12421 D78 0.00554 -0.00000 0.00000 -0.00000 -0.00000 0.00554 D79 -3.06102 -0.00000 0.00000 -0.00007 -0.00007 -3.06109 D80 0.08042 -0.00000 0.00000 -0.00007 -0.00007 0.08036 D81 0.09301 -0.00000 0.00000 -0.00007 -0.00007 0.09294 D82 -3.04874 -0.00000 0.00000 -0.00007 -0.00007 -3.04881 D83 -3.13844 0.00000 0.00000 -0.00000 -0.00000 -3.13844 D84 0.01038 -0.00000 0.00000 -0.00001 -0.00001 0.01037 D85 0.00331 0.00000 0.00000 -0.00000 -0.00000 0.00330 D86 -3.13106 -0.00000 0.00000 -0.00001 -0.00001 -3.13107 D87 3.13867 0.00000 0.00000 0.00000 0.00000 3.13867 D88 -0.00176 -0.00000 0.00000 0.00000 0.00000 -0.00176 D89 -0.00307 0.00000 0.00000 0.00000 0.00000 -0.00307 D90 3.13968 -0.00000 0.00000 0.00000 0.00000 3.13969 D91 -0.00119 -0.00000 0.00000 0.00000 0.00000 -0.00119 D92 -3.14033 -0.00000 0.00000 -0.00000 -0.00000 -3.14033 D93 3.13330 -0.00000 0.00000 0.00001 0.00001 3.13331 D94 -0.00583 0.00000 0.00000 0.00000 0.00000 -0.00583 D95 -0.00119 0.00000 0.00000 0.00000 0.00000 -0.00119 D96 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 D97 3.13796 0.00000 0.00000 0.00000 0.00000 3.13796 D98 -0.00250 0.00000 0.00000 0.00000 0.00000 -0.00250 D99 0.00142 0.00000 0.00000 -0.00000 -0.00000 0.00142 D100 -3.14100 0.00000 0.00000 -0.00000 -0.00000 -3.14100 D101 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D102 -0.00054 0.00000 0.00000 0.00000 0.00000 -0.00054 D103 0.00073 -0.00000 0.00000 -0.00000 -0.00000 0.00073 D104 3.14114 0.00000 0.00000 -0.00000 -0.00000 3.14114 D105 -3.14003 -0.00000 0.00000 -0.00000 -0.00000 -3.14003 D106 0.00038 0.00000 0.00000 -0.00000 -0.00000 0.00038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000256 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-1.487262D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230427 5.330084 7.763597 2 9 0 -0.203582 7.355423 1.467819 3 9 0 3.054930 10.102380 4.835538 4 8 0 2.795748 5.892482 5.092402 5 1 0 1.848588 5.713660 5.056493 6 7 0 4.825377 6.250015 1.486282 7 7 0 4.794777 8.246449 2.543002 8 7 0 4.713263 7.233245 3.433529 9 7 0 1.924306 7.702738 8.770838 10 7 0 -0.168175 9.200036 15.905341 11 6 0 4.864256 7.603942 1.395707 12 6 0 4.719673 6.055156 2.783237 13 6 0 4.478086 7.503272 4.826038 14 6 0 2.992693 7.285281 5.184378 15 6 0 2.086293 8.055938 4.170265 16 6 0 1.291247 7.347090 3.270551 17 6 0 0.557311 8.048028 2.330703 18 6 0 0.529595 9.442638 2.312421 19 6 0 1.357711 10.111251 3.179559 20 6 0 2.140996 9.441471 4.067296 21 6 0 2.641612 7.810412 6.510101 22 6 0 2.259319 7.094469 7.629693 23 6 0 1.765553 5.490817 9.380488 24 6 0 1.654981 6.829082 9.751420 25 6 0 1.266452 7.316553 11.080808 26 6 0 1.070443 6.442316 12.152838 27 6 0 0.701220 6.922704 13.394982 28 6 0 0.523252 8.296112 13.582259 29 6 0 0.719730 9.179048 12.516715 30 6 0 1.088524 8.688659 11.278700 31 6 0 0.141666 8.795878 14.864533 32 1 0 4.952239 8.129957 0.460008 33 1 0 4.647789 5.110998 3.294408 34 1 0 1.281012 6.268618 3.235139 35 1 0 -0.185328 9.941255 1.667083 36 1 0 2.660961 8.883478 6.635185 37 1 0 1.585636 4.618594 9.986066 38 1 0 1.211378 5.378263 12.027253 39 1 0 0.551776 6.243773 14.221557 40 1 0 0.581660 10.239935 12.665847 41 1 0 1.242881 9.360578 10.447634 42 1 0 4.763423 8.531825 5.012633 43 1 0 5.075302 6.832100 5.440655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.047214 0.000000 3 F 5.659342 5.431870 0.000000 4 O 2.787681 4.926843 4.225683 0.000000 5 H 2.760678 4.448075 4.556858 0.964561 0.000000 6 N 6.854541 5.149049 5.403029 4.153472 4.679248 7 N 6.506589 5.189754 3.424511 4.004588 4.627385 8 N 5.341908 5.296632 3.598282 2.868165 3.626226 9 N 2.595714 7.614632 4.745859 4.191339 4.214086 10 N 9.328334 14.554927 11.564739 11.689500 11.572366 11 C 7.256550 5.074441 4.620421 4.568739 5.105759 12 C 5.614808 5.259226 4.833563 3.010016 3.677967 13 C 4.289985 5.763464 2.963246 2.344325 3.189057 14 C 3.325089 4.902438 2.839298 1.409658 1.948160 15 C 4.512548 3.610743 2.359825 2.456462 2.515586 16 C 5.013764 2.341886 3.626484 2.774625 2.483608 17 C 6.301021 1.342844 4.090558 4.157398 3.814000 18 C 7.037134 2.367988 3.630247 5.046519 4.814037 19 C 6.680913 3.600317 2.371265 4.850251 4.806522 20 C 5.529389 4.075037 1.364651 3.751648 3.867892 21 C 2.809333 5.807474 2.868469 2.389997 2.671748 22 C 1.769695 6.640983 4.181845 2.858386 2.949015 23 C 1.690052 8.364483 6.601937 4.428353 4.330529 24 C 2.555302 8.505841 6.069616 4.887230 4.829491 25 C 3.984870 9.724817 7.068443 6.342533 6.261032 26 C 4.674191 10.799377 8.418857 7.288947 7.175971 27 C 6.048752 11.969258 9.429442 8.624456 8.503449 28 C 6.750451 12.172626 9.283164 9.111495 9.006345 29 C 6.299909 11.236379 8.081224 8.380440 8.302900 30 C 4.993988 9.985011 6.883291 7.000250 6.938601 31 C 8.173000 13.478355 10.524961 10.534154 10.421675 32 H 8.281907 5.310187 5.160959 5.578157 6.049696 33 H 5.085793 5.648865 5.461335 2.696953 3.362093 34 H 4.721141 2.551192 4.517277 2.425970 1.986820 35 H 8.016624 2.593563 4.534793 6.083765 5.787701 36 H 3.753036 6.102641 2.208996 3.368145 3.633176 37 H 2.421020 9.124257 7.665421 5.199529 5.056580 38 H 4.384009 10.835724 8.799814 7.132096 7.007854 39 H 6.734830 12.824358 10.452367 9.407459 9.271523 40 H 7.131417 11.590204 8.212778 9.008862 8.943967 41 H 4.942083 9.313967 5.943855 6.566399 6.536918 42 H 4.922907 6.214561 2.327435 3.293059 4.054656 43 H 3.968051 6.627511 3.891375 2.490086 3.436593 6 7 8 9 10 6 N 0.000000 7 N 2.259058 0.000000 8 N 2.184281 1.351394 0.000000 9 N 7.974420 6.879038 6.040328 0.000000 10 N 15.541797 14.286089 13.536720 7.584294 0.000000 11 C 1.357510 1.316787 2.076760 7.940127 15.440284 12 C 1.315764 2.205701 1.345665 6.810284 14.351688 13 C 3.584025 2.421748 1.437812 4.703511 12.133330 14 C 4.255164 3.338895 2.455308 3.765424 11.340037 15 C 4.238833 3.165465 2.849662 4.616953 12.004316 16 C 4.108195 3.689566 3.427785 5.548009 12.853064 17 C 4.707684 4.247418 4.376303 6.592665 13.642736 18 C 5.415634 4.435743 4.862240 6.832541 13.612980 19 C 5.459033 3.961832 4.427995 6.114276 12.849288 20 C 4.904378 3.285438 3.448837 5.019308 12.063576 21 C 5.695826 4.534769 3.753685 2.374247 9.904367 22 C 6.711129 5.799141 4.863012 1.335828 8.877640 23 C 8.500434 7.970001 6.862315 2.299885 7.750569 24 C 8.871259 7.989277 7.030802 1.340654 6.842227 25 C 10.288750 9.284822 8.388582 2.432668 5.374177 26 C 11.309816 10.463008 9.482724 3.708865 4.818763 27 C 12.620551 11.673688 10.743531 4.846350 3.499141 28 C 13.000286 11.836959 11.030983 5.046268 2.586864 29 C 12.128727 10.814375 10.111316 4.202629 3.503085 30 C 10.761157 9.499699 8.763770 2.821337 4.821474 31 C 14.401256 13.182316 12.410043 6.442506 1.158718 32 H 2.145581 2.092183 3.114969 8.855551 16.307116 33 H 2.144345 3.227579 2.127810 6.642722 14.104942 34 H 3.952388 4.091139 3.570744 5.754519 13.085388 35 H 6.226164 5.333016 5.869399 7.741114 14.257549 36 H 6.175033 4.658856 4.145577 2.549082 9.697423 37 H 9.241417 8.880266 7.717136 3.332180 7.687866 38 H 11.177343 10.536520 9.463416 4.063951 5.616822 39 H 13.433202 12.585802 11.605109 5.807130 3.477492 40 H 12.606001 11.144341 10.552062 4.838508 3.483958 41 H 10.139808 8.737303 8.109671 2.454469 5.639452 42 H 4.200672 2.486263 2.045090 4.782475 11.975736 43 H 4.004791 3.236583 2.078591 4.666573 11.941978 11 12 13 14 15 11 C 0.000000 12 C 2.084437 0.000000 13 C 3.453467 2.515640 0.000000 14 C 4.237725 3.203302 1.543476 0.000000 15 C 3.952158 3.586316 2.540896 1.563297 0.000000 16 C 4.043193 3.696034 3.549630 2.561537 1.394291 17 C 4.429583 4.636979 4.679309 3.828358 2.392036 18 C 4.796922 5.408646 5.066556 4.355362 2.792459 19 C 4.665253 5.283158 4.387390 3.831262 2.395129 20 C 4.234389 4.445842 3.129584 2.573405 1.390431 21 C 5.580305 4.613977 2.510586 1.468524 2.417333 22 C 6.775532 5.533683 3.598684 2.560042 3.594718 23 C 8.821790 7.250450 5.670169 4.725814 5.816282 24 C 8.984308 7.651593 5.716978 4.780739 5.730663 25 C 10.335762 9.075547 7.033605 6.144003 6.998174 26 C 11.465525 10.062614 8.149826 7.277711 8.207144 27 C 12.719181 11.380235 9.382354 8.532077 9.396704 28 C 12.955132 11.800453 9.640576 8.811602 9.543920 29 C 11.972254 10.977196 8.722383 7.906698 8.531828 30 C 10.635145 9.606949 7.384519 6.537285 7.205951 31 C 14.322460 13.207098 11.011210 10.203709 10.894791 32 H 1.077018 3.123504 4.436190 5.183915 4.688831 33 H 3.141129 1.076057 2.845640 3.322474 4.000132 34 H 4.243376 3.474791 3.778441 2.786214 2.171969 35 H 5.570905 6.356619 6.137605 5.433726 3.870479 36 H 5.826135 5.203384 2.912031 2.183832 2.662874 37 H 9.667260 7.985402 6.581301 5.669854 6.774181 38 H 11.459796 9.910507 8.188073 7.323574 8.346717 39 H 13.599631 12.175471 10.260507 9.418780 10.327979 40 H 12.341197 11.502239 9.172462 8.397347 8.899926 41 H 9.906438 9.041951 6.746738 5.922041 6.466745 42 H 3.735410 3.332568 1.083584 2.172291 2.846590 43 H 4.123334 2.791413 1.088527 2.146697 3.470712 16 17 18 19 20 16 C 0.000000 17 C 1.383217 0.000000 18 C 2.426819 1.395005 0.000000 19 C 2.766457 2.370251 1.372861 0.000000 20 C 2.396520 2.732306 2.382478 1.360228 0.000000 21 C 3.540175 4.676338 4.974464 4.246737 2.979642 22 C 4.472482 5.646715 6.064587 5.451382 4.267679 23 C 6.403283 7.595962 8.191584 7.743789 6.631638 24 C 6.511704 7.599851 7.964664 7.351895 6.274556 25 C 7.810356 8.809215 9.052503 8.381433 7.380342 26 C 8.930980 9.965739 10.301857 9.698627 8.690053 27 C 10.150484 11.122290 11.366736 10.721599 9.768463 28 C 10.383726 11.254342 11.328010 10.592791 9.719231 29 C 9.443211 10.249898 10.209468 9.405238 8.572137 30 C 8.122275 8.986614 9.015267 8.227534 7.326579 31 C 11.740568 12.562999 12.574749 11.821489 10.999747 32 H 4.681335 4.777196 4.971353 4.923628 4.757697 33 H 4.033243 5.127073 6.056973 5.986680 5.063039 34 H 1.079101 2.123215 3.389754 3.843800 3.391025 35 H 3.388375 2.139210 1.084526 2.167361 3.379733 36 H 3.944283 4.863320 4.851976 3.891946 2.678764 37 H 7.254619 8.451216 9.125319 8.749273 7.655090 38 H 8.975660 10.078617 10.552816 10.035153 8.985252 39 H 11.031258 12.026960 12.331291 11.727431 10.763824 40 H 9.856148 10.565048 10.384210 9.518849 8.775201 41 H 7.454327 8.250901 8.166836 7.307641 6.443747 42 H 4.061336 5.011804 5.103530 4.177753 2.932275 43 H 4.392452 5.618053 6.104441 5.448474 4.159937 21 22 23 24 25 21 C 0.000000 22 C 1.382826 0.000000 23 C 3.793035 2.425034 0.000000 24 C 3.527406 2.222022 1.393115 0.000000 25 C 4.798575 3.597958 2.544308 1.468283 0.000000 26 C 6.015043 4.722031 3.012384 2.501616 1.397126 27 C 7.207963 5.974591 4.393094 3.767489 2.414540 28 C 7.398565 6.315925 5.202679 4.255386 2.787317 29 C 6.453386 5.531617 4.953051 3.747518 2.414461 30 C 5.091457 4.150597 3.779917 2.472142 1.397675 31 C 8.775956 7.728012 6.605694 5.683515 4.215462 32 H 6.484192 7.728418 9.833361 9.944573 11.271560 33 H 4.653200 5.332320 6.744769 7.321319 8.770743 34 H 3.867007 4.577250 6.213298 6.551022 7.915359 35 H 5.998910 7.045084 9.116411 8.856008 9.880028 36 H 1.080505 2.085884 4.455175 3.865677 4.915636 37 H 4.835816 3.483720 1.076972 2.223989 2.929048 38 H 6.196764 4.835502 2.706500 2.735156 2.157721 39 H 8.141764 6.862365 5.047390 4.641311 3.394985 40 H 6.931031 6.170198 5.894854 4.613006 3.395210 41 H 4.456863 3.756220 4.048091 2.657633 2.139977 42 H 2.695353 3.896861 6.108445 5.917587 7.108335 43 H 2.832606 3.576379 5.317495 5.502844 6.823002 26 27 28 29 30 26 C 0.000000 27 C 1.382035 0.000000 28 C 2.404001 1.397495 0.000000 29 C 2.783004 2.421319 1.397700 0.000000 30 C 2.410499 2.783389 2.404165 1.381727 0.000000 31 C 3.708796 2.445703 1.428146 2.448107 3.710288 32 H 12.435384 13.669023 13.850524 12.821034 11.501502 33 H 9.645807 10.994511 11.532416 10.818023 9.445472 34 H 8.921876 10.197372 10.571084 9.743371 8.401936 35 H 11.125224 12.142539 12.049067 10.913964 9.776241 36 H 6.239673 7.306167 7.292231 6.200656 4.906398 37 H 2.878592 4.208542 5.252181 5.286939 4.299239 38 H 1.080668 2.125146 3.377189 3.863581 3.396197 39 H 2.141969 1.080049 2.149792 3.398608 3.863415 40 H 3.863159 3.398522 2.149807 1.080178 2.141855 41 H 3.384334 3.863093 3.387746 2.141899 1.079801 42 H 8.305822 9.452752 9.564156 8.548777 7.265884 43 H 7.825870 9.078112 9.441938 8.634222 7.309171 31 32 33 34 35 31 C 0.000000 32 H 15.201165 0.000000 33 H 12.951883 4.152184 0.000000 34 H 11.955248 4.964257 3.560728 0.000000 35 H 13.251095 5.579644 7.024144 4.254082 0.000000 36 H 8.606782 6.629522 5.416630 4.505781 5.822568 37 H 6.582872 10.696237 7.375468 6.956320 10.033570 38 H 4.568866 12.464631 9.388446 8.837355 11.406350 39 H 2.663615 14.570587 11.724465 11.010621 13.108376 40 H 2.667043 13.135314 11.430803 10.256642 11.029519 41 H 4.586999 10.725039 8.990049 7.847405 8.914879 42 H 10.885325 4.574227 3.829846 4.517607 6.137535 43 H 10.816962 5.148439 2.784122 4.424754 7.181986 36 37 38 39 40 36 H 0.000000 37 H 5.529373 0.000000 38 H 6.592588 2.209889 0.000000 39 H 8.304802 4.652898 2.449317 0.000000 40 H 6.521683 6.307826 4.943704 4.288407 0.000000 41 H 4.095527 4.776709 4.284276 4.943136 2.476075 42 H 2.678932 7.081436 8.471532 10.381590 8.886870 43 H 3.385867 6.143137 7.773469 9.895082 9.165673 41 42 43 41 H 0.000000 42 H 6.528421 0.000000 43 H 6.793415 1.780319 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3366377 0.0584630 0.0557307 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.4822664924 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.4470205137 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-47478.chk" B after Tr= 0.000059 -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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1647. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 934 567. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2524. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2710 1645. Error on total polarization charges = 0.00602 SCF Done: E(RPW6B95D3) = -1756.79213802 A.U. after 5 cycles NFock= 5 Conv=0.50D-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 -0.000000552 -0.000000066 -0.000000126 2 9 -0.000001013 0.000001102 0.000000361 3 9 0.000000337 -0.000000160 -0.000000055 4 8 -0.000000808 -0.000000071 -0.000000283 5 1 -0.000000913 0.000000243 -0.000000115 6 7 -0.000001195 -0.000000483 -0.000000494 7 7 -0.000000519 -0.000000526 -0.000000378 8 7 -0.000000616 -0.000000584 -0.000000423 9 7 0.000000344 -0.000000140 0.000000082 10 7 0.000002030 0.000000125 0.000000490 11 6 -0.000001034 -0.000000490 -0.000000481 12 6 -0.000001329 -0.000000529 -0.000000543 13 6 -0.000000315 -0.000000580 -0.000000423 14 6 -0.000000396 -0.000000228 -0.000000027 15 6 -0.000000325 0.000000325 -0.000000017 16 6 -0.000000716 0.000000486 0.000000153 17 6 -0.000000647 0.000000755 0.000000291 18 6 -0.000000210 0.000000766 0.000000343 19 6 0.000000233 0.000000680 0.000000398 20 6 0.000000218 0.000000186 0.000000191 21 6 0.000000001 -0.000000104 -0.000000014 22 6 -0.000000015 -0.000000050 -0.000000128 23 6 -0.000000284 -0.000000029 -0.000000036 24 6 0.000000252 0.000000021 -0.000000002 25 6 0.000000628 -0.000000003 0.000000125 26 6 0.000000511 0.000000001 0.000000135 27 6 0.000000914 -0.000000030 0.000000178 28 6 0.000001353 0.000000082 0.000000313 29 6 0.000001448 0.000000071 0.000000285 30 6 0.000001070 0.000000055 0.000000269 31 6 0.000001693 0.000000123 0.000000476 32 1 -0.000000905 -0.000000440 -0.000000434 33 1 -0.000001401 -0.000000550 -0.000000588 34 1 -0.000001029 0.000000513 0.000000044 35 1 -0.000000151 0.000001138 0.000000531 36 1 0.000000380 -0.000000181 -0.000000008 37 1 -0.000000435 -0.000000015 -0.000000099 38 1 0.000000172 -0.000000041 0.000000015 39 1 0.000000809 0.000000016 0.000000189 40 1 0.000001798 0.000000115 0.000000450 41 1 0.000001142 0.000000040 0.000000285 42 1 -0.000000020 -0.000000723 -0.000000371 43 1 -0.000000506 -0.000000820 -0.000000559 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002030 RMS 0.000000594 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 0.000000035 Search for a local minimum. Step number 198 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 198 DE= -1.64D-11 DEPred=-1.49D-11 R= 1.10D+00 Trust test= 1.10D+00 RLast= 1.42D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 Eigenvalues --- 0.00118 0.00374 0.00562 0.00670 0.01092 Eigenvalues --- 0.01192 0.01448 0.01524 0.01620 0.01842 Eigenvalues --- 0.01854 0.01887 0.01987 0.02093 0.02122 Eigenvalues --- 0.02124 0.02156 0.02182 0.02189 0.02216 Eigenvalues --- 0.02229 0.02235 0.02254 0.02260 0.02309 Eigenvalues --- 0.02316 0.02379 0.02430 0.02508 0.02523 Eigenvalues --- 0.02589 0.03442 0.04340 0.05220 0.05444 Eigenvalues --- 0.05612 0.06220 0.06337 0.07063 0.07480 Eigenvalues --- 0.08066 0.08121 0.09301 0.12795 0.13340 Eigenvalues --- 0.15384 0.15740 0.15838 0.15917 0.15987 Eigenvalues --- 0.16002 0.16007 0.16011 0.16043 0.16127 Eigenvalues --- 0.16250 0.16658 0.19948 0.21680 0.22053 Eigenvalues --- 0.22840 0.23067 0.23343 0.23425 0.23656 Eigenvalues --- 0.23944 0.24360 0.24790 0.24909 0.24939 Eigenvalues --- 0.25208 0.25849 0.25875 0.26305 0.26692 Eigenvalues --- 0.27597 0.31336 0.33003 0.34352 0.34673 Eigenvalues --- 0.34937 0.35396 0.35500 0.35800 0.35862 Eigenvalues --- 0.35884 0.35951 0.35999 0.36098 0.36286 Eigenvalues --- 0.36454 0.36566 0.37041 0.38380 0.39857 Eigenvalues --- 0.40607 0.41202 0.41747 0.42306 0.43012 Eigenvalues --- 0.43751 0.44637 0.45067 0.46122 0.46270 Eigenvalues --- 0.46810 0.47257 0.47452 0.47828 0.49460 Eigenvalues --- 0.49959 0.51695 0.52344 0.52817 0.53536 Eigenvalues --- 0.53623 0.54434 0.54755 0.56347 0.57064 Eigenvalues --- 0.60987 0.67491 1.28703 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 198 197 196 195 194 193 192 191 190 189 RFO step: Lambda=-1.51808515D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.17850229D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003318 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34424 0.00000 0.00000 0.00000 0.00000 3.34424 R2 3.19374 0.00000 0.00000 0.00000 0.00000 3.19374 R3 2.53761 0.00000 0.00000 0.00000 0.00000 2.53761 R4 2.57882 -0.00000 0.00000 -0.00000 -0.00000 2.57882 R5 1.82276 0.00000 0.00000 -0.00000 -0.00000 1.82276 R6 2.66387 -0.00000 0.00000 -0.00000 -0.00000 2.66387 R7 2.56532 0.00000 0.00000 -0.00000 -0.00000 2.56532 R8 2.48643 -0.00000 0.00000 -0.00000 -0.00000 2.48643 R9 2.55376 -0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48837 0.00000 0.00000 0.00000 0.00000 2.48837 R11 2.54294 -0.00000 0.00000 0.00000 0.00000 2.54294 R12 2.71707 -0.00000 0.00000 -0.00000 -0.00000 2.71707 R13 2.52435 0.00000 0.00000 0.00000 0.00000 2.52435 R14 2.53347 -0.00000 0.00000 -0.00000 -0.00000 2.53347 R15 2.18966 -0.00000 0.00000 -0.00000 -0.00000 2.18966 R16 2.03527 0.00000 0.00000 0.00000 0.00000 2.03527 R17 2.03345 0.00000 0.00000 -0.00000 -0.00000 2.03345 R18 2.91675 0.00000 0.00000 0.00000 0.00000 2.91675 R19 2.04768 -0.00000 0.00000 -0.00000 -0.00000 2.04768 R20 2.05702 -0.00000 0.00000 -0.00000 -0.00000 2.05702 R21 2.95420 0.00000 0.00000 0.00000 0.00000 2.95420 R22 2.77511 0.00000 0.00000 0.00000 0.00000 2.77511 R23 2.63483 0.00000 0.00000 0.00000 0.00000 2.63483 R24 2.62753 0.00000 0.00000 -0.00000 -0.00000 2.62753 R25 2.61390 0.00000 0.00000 0.00000 0.00000 2.61390 R26 2.03921 0.00000 0.00000 0.00000 0.00000 2.03921 R27 2.63618 0.00000 0.00000 0.00000 0.00000 2.63618 R28 2.59433 0.00000 0.00000 0.00000 0.00000 2.59433 R29 2.04946 0.00000 0.00000 0.00000 0.00000 2.04946 R30 2.57046 0.00000 0.00000 0.00000 0.00000 2.57046 R31 2.61316 0.00000 0.00000 -0.00000 -0.00000 2.61316 R32 2.04186 -0.00000 0.00000 -0.00000 -0.00000 2.04186 R33 2.63261 -0.00000 0.00000 -0.00000 -0.00000 2.63261 R34 2.03518 -0.00000 0.00000 -0.00000 -0.00000 2.03518 R35 2.77465 -0.00000 0.00000 -0.00000 -0.00000 2.77465 R36 2.64018 0.00000 0.00000 -0.00000 -0.00000 2.64018 R37 2.64122 -0.00000 0.00000 -0.00000 -0.00000 2.64122 R38 2.61167 -0.00000 0.00000 -0.00000 -0.00000 2.61167 R39 2.04217 -0.00000 0.00000 0.00000 0.00000 2.04217 R40 2.64088 0.00000 0.00000 0.00000 0.00000 2.64088 R41 2.04100 0.00000 0.00000 0.00000 0.00000 2.04100 R42 2.64127 0.00000 0.00000 0.00000 0.00000 2.64127 R43 2.69881 0.00000 0.00000 0.00000 0.00000 2.69881 R44 2.61109 -0.00000 0.00000 -0.00000 -0.00000 2.61109 R45 2.04124 0.00000 0.00000 0.00000 0.00000 2.04124 R46 2.04053 -0.00000 0.00000 0.00000 0.00000 2.04053 A1 1.55286 0.00000 0.00000 0.00000 0.00000 1.55286 A2 1.89948 -0.00000 0.00000 -0.00000 -0.00000 1.89948 A3 1.78828 0.00000 0.00000 0.00000 0.00000 1.78828 A4 1.78391 -0.00000 0.00000 -0.00000 -0.00000 1.78391 A5 1.91521 0.00000 0.00000 0.00000 0.00000 1.91521 A6 2.10281 0.00000 0.00000 0.00000 0.00000 2.10281 A7 2.25650 -0.00000 0.00000 -0.00000 -0.00000 2.25650 A8 1.95894 0.00000 0.00000 -0.00000 -0.00000 1.95894 A9 2.01197 -0.00000 0.00000 -0.00000 -0.00000 2.01197 A10 2.15007 0.00000 0.00000 0.00000 0.00000 2.15007 A11 2.12112 -0.00000 0.00000 -0.00000 -0.00000 2.12112 A12 1.92524 -0.00000 0.00000 -0.00000 -0.00000 1.92524 A13 2.21875 -0.00000 0.00000 -0.00000 -0.00000 2.21875 A14 2.13919 0.00000 0.00000 0.00000 0.00000 2.13919 A15 1.93450 -0.00000 0.00000 -0.00000 -0.00000 1.93450 A16 1.87756 0.00000 0.00000 0.00000 0.00000 1.87756 A17 1.91910 0.00000 0.00000 -0.00000 -0.00000 1.91910 A18 1.92570 0.00000 0.00000 0.00000 0.00000 1.92570 A19 1.88581 0.00000 0.00000 -0.00000 -0.00000 1.88581 A20 1.92151 -0.00000 0.00000 0.00000 0.00000 1.92151 A21 1.83263 -0.00000 0.00000 -0.00000 -0.00000 1.83263 A22 1.94308 -0.00000 0.00000 -0.00000 -0.00000 1.94308 A23 1.95931 0.00000 0.00000 0.00000 0.00000 1.95931 A24 1.91532 0.00000 0.00000 -0.00000 -0.00000 1.91532 A25 1.97051 -0.00000 0.00000 -0.00000 -0.00000 1.97051 A26 1.84494 -0.00000 0.00000 0.00000 0.00000 1.84494 A27 2.09276 -0.00000 0.00000 -0.00000 -0.00000 2.09276 A28 2.11351 0.00000 0.00000 0.00000 0.00000 2.11351 A29 2.07288 0.00000 0.00000 0.00000 0.00000 2.07288 A30 2.07531 0.00000 0.00000 -0.00000 -0.00000 2.07531 A31 2.13493 0.00000 0.00000 0.00000 0.00000 2.13493 A32 2.07045 -0.00000 0.00000 -0.00000 -0.00000 2.07045 A33 2.06678 0.00000 0.00000 0.00000 0.00000 2.06678 A34 2.08972 0.00000 0.00000 0.00000 0.00000 2.08972 A35 2.12474 -0.00000 0.00000 -0.00000 -0.00000 2.12474 A36 2.05626 0.00000 0.00000 0.00000 0.00000 2.05626 A37 2.07205 0.00000 0.00000 0.00000 0.00000 2.07205 A38 2.15264 -0.00000 0.00000 -0.00000 -0.00000 2.15264 A39 2.11738 -0.00000 0.00000 -0.00000 -0.00000 2.11738 A40 2.05698 0.00000 0.00000 0.00000 0.00000 2.05698 A41 2.11133 -0.00000 0.00000 -0.00000 -0.00000 2.11133 A42 2.11337 0.00000 0.00000 0.00000 0.00000 2.11337 A43 2.22921 0.00000 0.00000 0.00000 0.00000 2.22921 A44 2.04357 -0.00000 0.00000 -0.00000 -0.00000 2.04357 A45 2.01020 -0.00000 0.00000 -0.00000 -0.00000 2.01020 A46 1.96628 -0.00000 0.00000 -0.00000 -0.00000 1.96628 A47 2.19193 0.00000 0.00000 0.00000 0.00000 2.19193 A48 2.12377 -0.00000 0.00000 -0.00000 -0.00000 2.12377 A49 1.94758 -0.00000 0.00000 -0.00000 -0.00000 1.94757 A50 2.10236 0.00000 0.00000 0.00000 0.00000 2.10236 A51 2.23321 -0.00000 0.00000 -0.00000 -0.00000 2.23321 A52 1.99908 -0.00000 0.00000 0.00000 0.00000 1.99908 A53 2.09328 0.00000 0.00000 0.00000 0.00000 2.09328 A54 2.19076 -0.00000 0.00000 -0.00000 -0.00000 2.19076 A55 2.12246 0.00000 0.00000 -0.00000 -0.00000 2.12246 A56 2.08037 -0.00000 0.00000 0.00000 0.00000 2.08037 A57 2.08036 0.00000 0.00000 0.00000 0.00000 2.08036 A58 2.10554 0.00000 0.00000 -0.00000 -0.00000 2.10554 A59 2.10442 -0.00000 0.00000 -0.00000 -0.00000 2.10442 A60 2.07321 -0.00000 0.00000 0.00000 0.00000 2.07321 A61 2.08986 -0.00000 0.00000 -0.00000 -0.00000 2.08986 A62 2.10170 0.00000 0.00000 0.00000 0.00000 2.10170 A63 2.09162 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00822 D27 -3.08352 0.00000 0.00000 0.00000 0.00000 -3.08352 D28 -0.01022 -0.00000 0.00000 -0.00000 -0.00000 -0.01022 D29 -3.14069 -0.00000 0.00000 0.00000 0.00000 -3.14069 D30 1.21083 -0.00000 0.00000 -0.00000 -0.00000 1.21083 D31 -0.87924 -0.00000 0.00000 -0.00000 -0.00000 -0.87924 D32 -2.93236 0.00000 0.00000 -0.00000 -0.00000 -2.93236 D33 -2.99446 -0.00000 0.00000 -0.00000 -0.00000 -2.99446 D34 1.19865 0.00000 0.00000 -0.00000 -0.00000 1.19865 D35 -0.85447 0.00000 0.00000 -0.00000 -0.00000 -0.85447 D36 -0.89297 -0.00000 0.00000 -0.00000 -0.00000 -0.89297 D37 -2.98304 0.00000 0.00000 -0.00000 -0.00000 -2.98304 D38 1.24702 0.00000 0.00000 -0.00000 -0.00000 1.24702 D39 -0.07081 0.00000 0.00000 -0.00000 -0.00000 -0.07081 D40 -3.11477 0.00000 0.00000 -0.00000 -0.00000 -3.11477 D41 1.95042 -0.00000 0.00000 -0.00000 -0.00000 1.95042 D42 -1.09354 -0.00000 0.00000 -0.00000 -0.00000 -1.09354 D43 -2.20288 -0.00000 0.00000 -0.00000 -0.00000 -2.20289 D44 1.03634 -0.00000 0.00000 -0.00000 -0.00000 1.03634 D45 0.08882 0.00000 0.00000 0.00000 0.00000 0.08882 D46 -3.02962 0.00000 0.00000 0.00000 0.00000 -3.02962 D47 -1.97871 0.00000 0.00000 0.00000 0.00000 -1.97870 D48 1.18604 0.00000 0.00000 0.00000 0.00000 1.18604 D49 2.21045 0.00000 0.00000 0.00000 0.00000 2.21045 D50 -0.90800 0.00000 0.00000 0.00000 0.00000 -0.90800 D51 -3.07612 0.00000 0.00000 0.00000 0.00000 -3.07612 D52 -0.01163 -0.00000 0.00000 -0.00000 -0.00000 -0.01163 D53 -0.02989 0.00000 0.00000 0.00000 0.00000 -0.02989 D54 3.03459 -0.00000 0.00000 -0.00000 -0.00000 3.03459 D55 0.05172 -0.00000 0.00000 -0.00000 -0.00000 0.05172 D56 3.13505 -0.00000 0.00000 -0.00000 -0.00000 3.13505 D57 -2.99332 -0.00000 0.00000 -0.00000 -0.00000 -2.99332 D58 0.09000 -0.00000 0.00000 -0.00000 -0.00000 0.09000 D59 3.13999 -0.00000 0.00000 -0.00000 -0.00000 3.13999 D60 -0.06866 0.00000 0.00000 0.00000 0.00000 -0.06866 D61 0.07263 0.00000 0.00000 0.00000 0.00000 0.07263 D62 -3.13603 0.00000 0.00000 0.00000 0.00000 -3.13603 D63 -3.10264 -0.00000 0.00000 -0.00000 -0.00000 -3.10264 D64 0.10829 -0.00000 0.00000 -0.00000 -0.00000 0.10828 D65 0.10687 -0.00000 0.00000 -0.00000 -0.00000 0.10687 D66 -2.96539 -0.00000 0.00000 -0.00000 -0.00000 -2.96539 D67 -0.04617 0.00000 0.00000 0.00000 0.00000 -0.04617 D68 3.02264 0.00000 0.00000 0.00000 0.00000 3.02264 D69 3.03001 0.00000 0.00000 0.00000 0.00000 3.03001 D70 -0.05150 -0.00000 0.00000 -0.00000 -0.00000 -0.05150 D71 0.09394 0.00000 0.00000 0.00000 0.00000 0.09394 D72 -3.10423 0.00000 0.00000 -0.00000 -0.00000 -3.10423 D73 -3.07043 0.00000 0.00000 0.00000 0.00000 -3.07043 D74 0.01459 0.00000 0.00000 -0.00000 -0.00000 0.01459 D75 0.00762 -0.00000 0.00000 0.00000 0.00000 0.00763 D76 3.13738 -0.00000 0.00000 -0.00000 -0.00000 3.13737 D77 -3.12421 0.00000 0.00000 0.00001 0.00001 -3.12421 D78 0.00554 0.00000 0.00000 0.00000 0.00000 0.00554 D79 -3.06109 0.00000 0.00000 0.00005 0.00005 -3.06103 D80 0.08036 0.00000 0.00000 0.00005 0.00005 0.08041 D81 0.09294 0.00000 0.00000 0.00006 0.00006 0.09299 D82 -3.04881 0.00000 0.00000 0.00006 0.00006 -3.04875 D83 -3.13844 -0.00000 0.00000 0.00000 0.00000 -3.13844 D84 0.01037 0.00000 0.00000 0.00001 0.00001 0.01038 D85 0.00330 -0.00000 0.00000 0.00000 0.00000 0.00331 D86 -3.13107 0.00000 0.00000 0.00001 0.00001 -3.13106 D87 3.13867 -0.00000 0.00000 -0.00000 -0.00000 3.13867 D88 -0.00176 0.00000 0.00000 -0.00000 -0.00000 -0.00176 D89 -0.00307 -0.00000 0.00000 -0.00000 -0.00000 -0.00307 D90 3.13969 0.00000 0.00000 -0.00000 -0.00000 3.13968 D91 -0.00119 0.00000 0.00000 -0.00000 -0.00000 -0.00119 D92 -3.14033 0.00000 0.00000 0.00000 0.00000 -3.14033 D93 3.13331 0.00000 0.00000 -0.00000 -0.00000 3.13330 D94 -0.00583 -0.00000 0.00000 -0.00000 -0.00000 -0.00583 D95 -0.00119 -0.00000 0.00000 -0.00000 -0.00000 -0.00119 D96 3.14154 -0.00000 0.00000 -0.00000 -0.00000 3.14154 D97 3.13796 -0.00000 0.00000 -0.00000 -0.00000 3.13796 D98 -0.00250 -0.00000 0.00000 -0.00000 -0.00000 -0.00250 D99 0.00142 -0.00000 0.00000 0.00000 0.00000 0.00142 D100 -3.14100 -0.00000 0.00000 0.00000 0.00000 -3.14100 D101 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D102 -0.00054 -0.00000 0.00000 -0.00000 -0.00000 -0.00054 D103 0.00073 0.00000 0.00000 0.00000 0.00000 0.00073 D104 3.14114 -0.00000 0.00000 0.00000 0.00000 3.14114 D105 -3.14003 0.00000 0.00000 0.00000 0.00000 -3.14003 D106 0.00038 -0.00000 0.00000 0.00000 0.00000 0.00038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000203 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-8.840618D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230411 5.330083 7.763595 2 9 0 -0.203578 7.355450 1.467813 3 9 0 3.054946 10.102379 4.835544 4 8 0 2.795734 5.892481 5.092398 5 1 0 1.848573 5.713666 5.056485 6 7 0 4.825370 6.250002 1.486283 7 7 0 4.794783 8.246436 2.543004 8 7 0 4.713261 7.233232 3.433531 9 7 0 1.924306 7.702738 8.770838 10 7 0 -0.168175 9.200033 15.905343 11 6 0 4.864258 7.603929 1.395709 12 6 0 4.719662 6.055144 2.783237 13 6 0 4.478085 7.503259 4.826040 14 6 0 2.992690 7.285279 5.184377 15 6 0 2.086297 8.055944 4.170264 16 6 0 1.291248 7.347103 3.270548 17 6 0 0.557319 8.048048 2.330700 18 6 0 0.529613 9.442658 2.312420 19 6 0 1.357731 10.111265 3.179561 20 6 0 2.141010 9.441477 4.067299 21 6 0 2.641612 7.810409 6.510102 22 6 0 2.259314 7.094468 7.629692 23 6 0 1.765539 5.490817 9.380486 24 6 0 1.654977 6.829082 9.751420 25 6 0 1.266451 7.316553 11.080809 26 6 0 1.070500 6.442321 12.152853 27 6 0 0.701278 6.922709 13.394998 28 6 0 0.523252 8.296110 13.582260 29 6 0 0.719672 9.179042 12.516701 30 6 0 1.088467 8.688654 11.278686 31 6 0 0.141666 8.795876 14.864535 32 1 0 4.952245 8.129945 0.460010 33 1 0 4.647772 5.110985 3.294408 34 1 0 1.281006 6.268632 3.235132 35 1 0 -0.185305 9.941283 1.667080 36 1 0 2.660969 8.883475 6.635187 37 1 0 1.585612 4.618595 9.986063 38 1 0 1.211485 5.378273 12.027279 39 1 0 0.551880 6.243782 14.221584 40 1 0 0.581557 10.239925 12.665822 41 1 0 1.242780 9.360570 10.447610 42 1 0 4.763429 8.531809 5.012637 43 1 0 5.075295 6.832081 5.440656 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.047219 0.000000 3 F 5.659342 5.431870 0.000000 4 O 2.787683 4.926842 4.225684 0.000000 5 H 2.760685 4.448072 4.556857 0.964561 0.000000 6 N 6.854540 5.149045 5.403032 4.153469 4.679243 7 N 6.506588 5.189750 3.424514 4.004586 4.627381 8 N 5.341908 5.296630 3.598285 2.868164 3.626223 9 N 2.595714 7.614636 4.745857 4.191341 4.214091 10 N 9.328332 14.554931 11.564739 11.689501 11.572370 11 C 7.256549 5.074435 4.620425 4.568736 5.105754 12 C 5.614807 5.259223 4.833566 3.010014 3.677963 13 C 4.289985 5.763463 2.963248 2.344325 3.189056 14 C 3.325091 4.902439 2.839298 1.409658 1.948159 15 C 4.512551 3.610743 2.359825 2.456462 2.515584 16 C 5.013768 2.341886 3.626484 2.774625 2.483606 17 C 6.301026 1.342844 4.090558 4.157397 3.813998 18 C 7.037138 2.367988 3.630247 5.046518 4.814035 19 C 6.680916 3.600317 2.371265 4.850251 4.806521 20 C 5.529391 4.075037 1.364651 3.751648 3.867891 21 C 2.809333 5.807476 2.868469 2.389997 2.671750 22 C 1.769695 6.640987 4.181844 2.858387 2.949019 23 C 1.690052 8.364489 6.601937 4.428356 4.330536 24 C 2.555302 8.505847 6.069614 4.887231 4.829497 25 C 3.984870 9.724823 7.068442 6.342535 6.261038 26 C 4.674190 10.799406 8.418852 7.288949 7.175987 27 C 6.048751 11.969284 9.429438 8.624458 8.503462 28 C 6.750449 12.172631 9.283163 9.111496 9.006350 29 C 6.299908 11.236361 8.081227 8.380441 8.302896 30 C 4.993987 9.984991 6.883294 7.000250 6.938596 31 C 8.172999 13.478360 10.524961 10.534155 10.421679 32 H 8.281906 5.310180 5.160963 5.578154 6.049691 33 H 5.085792 5.648864 5.461337 2.696952 3.362090 34 H 4.721146 2.551192 4.517277 2.425969 1.986818 35 H 8.016629 2.593563 4.534792 6.083765 5.787700 36 H 3.753036 6.102643 2.208996 3.368145 3.633177 37 H 2.421021 9.124263 7.665421 5.199533 5.056587 38 H 4.384008 10.835772 8.799805 7.132098 7.007877 39 H 6.734829 12.824399 10.452361 9.407461 9.271541 40 H 7.131416 11.590171 8.212784 9.008862 8.943957 41 H 4.942082 9.313926 5.943863 6.566399 6.536904 42 H 4.922907 6.214560 2.327438 3.293059 4.054656 43 H 3.968049 6.627511 3.891377 2.490086 3.436593 6 7 8 9 10 6 N 0.000000 7 N 2.259058 0.000000 8 N 2.184281 1.351394 0.000000 9 N 7.974418 6.879038 6.040327 0.000000 10 N 15.541797 14.286091 13.536721 7.584295 0.000000 11 C 1.357510 1.316787 2.076760 7.940126 15.440285 12 C 1.315764 2.205701 1.345666 6.810282 14.351688 13 C 3.584025 2.421747 1.437812 4.703511 12.133331 14 C 4.255163 3.338894 2.455308 3.765424 11.340038 15 C 4.238832 3.165463 2.849662 4.616955 12.004318 16 C 4.108192 3.689563 3.427784 5.548012 12.853066 17 C 4.707682 4.247415 4.376302 6.592668 13.642740 18 C 5.415633 4.435741 4.862239 6.832544 13.612984 19 C 5.459034 3.961833 4.427997 6.114277 12.849290 20 C 4.904380 3.285439 3.448838 5.019308 12.063578 21 C 5.695825 4.534769 3.753685 2.374247 9.904368 22 C 6.711128 5.799140 4.863011 1.335828 8.877641 23 C 8.500433 7.970001 6.862314 2.299885 7.750567 24 C 8.871257 7.989275 7.030800 1.340654 6.842227 25 C 10.288749 9.284821 8.388581 2.432668 5.374177 26 C 11.309808 10.462997 9.482712 3.708863 4.818763 27 C 12.620544 11.673680 10.743521 4.846349 3.499142 28 C 13.000286 11.836959 11.030983 5.046268 2.586864 29 C 12.128732 10.814384 10.111326 4.202631 3.503085 30 C 10.761163 9.499709 8.763781 2.821340 4.821474 31 C 14.401256 13.182317 12.410044 6.442507 1.158718 32 H 2.145581 2.092183 3.114969 8.855551 16.307118 33 H 2.144345 3.227579 2.127810 6.642720 14.104940 34 H 3.952383 4.091134 3.570741 5.754523 13.085392 35 H 6.226163 5.333013 5.869399 7.741119 14.257555 36 H 6.175032 4.658856 4.145577 2.549081 9.697425 37 H 9.241417 8.880267 7.717137 3.332180 7.687862 38 H 11.177328 10.536501 9.463393 4.063946 5.616823 39 H 13.433192 12.585788 11.605093 5.807128 3.477492 40 H 12.606011 11.144358 10.552080 4.838512 3.483958 41 H 10.139820 8.737322 8.109692 2.454475 5.639452 42 H 4.200672 2.486263 2.045090 4.782474 11.975738 43 H 4.004790 3.236583 2.078591 4.666571 11.941978 11 12 13 14 15 11 C 0.000000 12 C 2.084437 0.000000 13 C 3.453467 2.515639 0.000000 14 C 4.237724 3.203301 1.543477 0.000000 15 C 3.952156 3.586315 2.540896 1.563297 0.000000 16 C 4.043189 3.696032 3.549630 2.561537 1.394291 17 C 4.429579 4.636978 4.679309 3.828358 2.392036 18 C 4.796919 5.408645 5.066556 4.355362 2.792459 19 C 4.665253 5.283159 4.387390 3.831263 2.395129 20 C 4.234389 4.445843 3.129584 2.573406 1.390431 21 C 5.580305 4.613976 2.510585 1.468524 2.417334 22 C 6.775531 5.533682 3.598683 2.560042 3.594720 23 C 8.821789 7.250448 5.670168 4.725814 5.816285 24 C 8.984306 7.651591 5.716976 4.780739 5.730665 25 C 10.335761 9.075545 7.033604 6.144004 6.998176 26 C 11.465517 10.062604 8.149811 7.277709 8.207153 27 C 12.719174 11.380226 9.382342 8.532075 9.396712 28 C 12.955132 11.800452 9.640576 8.811602 9.543922 29 C 11.972261 10.977203 8.722396 7.906701 8.531824 30 C 10.635152 9.606956 7.384532 6.537288 7.205945 31 C 14.322460 13.207097 11.011211 10.203710 10.894793 32 H 1.077018 3.123504 4.436190 5.183914 4.688829 33 H 3.141129 1.076057 2.845640 3.322474 4.000132 34 H 4.243370 3.474787 3.778440 2.786214 2.171969 35 H 5.570902 6.356618 6.137605 5.433727 3.870479 36 H 5.826135 5.203383 2.912030 2.183831 2.662874 37 H 9.667260 7.985402 6.581302 5.669855 6.774184 38 H 11.459780 9.910488 8.188045 7.323569 8.346730 39 H 13.599620 12.175457 10.260488 9.418778 10.327991 40 H 12.341209 11.502252 9.172484 8.397352 8.899917 41 H 9.906452 9.041966 6.746766 5.922046 6.466733 42 H 3.735411 3.332568 1.083584 2.172291 2.846590 43 H 4.123334 2.791412 1.088527 2.146697 3.470712 16 17 18 19 20 16 C 0.000000 17 C 1.383217 0.000000 18 C 2.426819 1.395005 0.000000 19 C 2.766458 2.370251 1.372861 0.000000 20 C 2.396520 2.732306 2.382478 1.360228 0.000000 21 C 3.540176 4.676340 4.974466 4.246739 2.979643 22 C 4.472484 5.646718 6.064590 5.451383 4.267680 23 C 6.403288 7.595967 8.191589 7.743792 6.631640 24 C 6.511708 7.599856 7.964668 7.351898 6.274557 25 C 7.810360 8.809220 9.052508 8.381435 7.380344 26 C 8.930997 9.965763 10.301879 9.698641 8.690059 27 C 10.150500 11.122311 11.366756 10.721612 9.768469 28 C 10.383729 11.254346 11.328014 10.592794 9.719233 29 C 9.443201 10.249885 10.209455 9.405230 8.572134 30 C 8.122263 8.986599 9.015252 8.227524 7.326575 31 C 11.740571 12.563003 12.574753 11.821492 10.999749 32 H 4.681331 4.777191 4.971349 4.923628 4.757698 33 H 4.033242 5.127073 6.056973 5.986681 5.063040 34 H 1.079101 2.123215 3.389754 3.843800 3.391025 35 H 3.388375 2.139210 1.084526 2.167361 3.379733 36 H 3.944284 4.863322 4.851978 3.891947 2.678764 37 H 7.254623 8.451221 9.125324 8.749276 7.655092 38 H 8.975689 10.078655 10.552851 10.035174 8.985262 39 H 11.031282 12.026992 12.331322 11.727450 10.763833 40 H 9.856128 10.565021 10.384184 9.518832 8.775193 41 H 7.454302 8.250867 8.166802 7.307619 6.443736 42 H 4.061335 5.011804 5.103530 4.177753 2.932276 43 H 4.392451 5.618052 6.104441 5.448474 4.159938 21 22 23 24 25 21 C 0.000000 22 C 1.382826 0.000000 23 C 3.793036 2.425034 0.000000 24 C 3.527406 2.222022 1.393115 0.000000 25 C 4.798575 3.597958 2.544307 1.468283 0.000000 26 C 6.015040 4.722030 3.012384 2.501616 1.397126 27 C 7.207961 5.974590 4.393093 3.767488 2.414540 28 C 7.398566 6.315926 5.202677 4.255386 2.787317 29 C 6.453390 5.531619 4.953048 3.747518 2.414461 30 C 5.091461 4.150599 3.779915 2.472142 1.397675 31 C 8.775957 7.728012 6.605692 5.683514 4.215462 32 H 6.484191 7.728417 9.833361 9.944572 11.271559 33 H 4.653198 5.332319 6.744768 7.321317 8.770741 34 H 3.867008 4.577253 6.213304 6.551027 7.915364 35 H 5.998912 7.045087 9.116418 8.856013 9.880035 36 H 1.080505 2.085884 4.455175 3.865676 4.915635 37 H 4.835817 3.483720 1.076972 2.223988 2.929046 38 H 6.196757 4.835498 2.706502 2.735154 2.157721 39 H 8.141760 6.862364 5.047390 4.641311 3.394985 40 H 6.931036 6.170201 5.894851 4.613006 3.395210 41 H 4.456870 3.756224 4.048088 2.657633 2.139977 42 H 2.695353 3.896860 6.108444 5.917585 7.108334 43 H 2.832605 3.576377 5.317493 5.502841 6.822999 26 27 28 29 30 26 C 0.000000 27 C 1.382035 0.000000 28 C 2.404001 1.397495 0.000000 29 C 2.783004 2.421319 1.397700 0.000000 30 C 2.410499 2.783389 2.404165 1.381727 0.000000 31 C 3.708797 2.445703 1.428147 2.448108 3.710288 32 H 12.435377 13.669017 13.850524 12.821040 11.501508 33 H 9.645796 10.994502 11.532415 10.818029 9.445479 34 H 8.921896 10.197390 10.571088 9.743362 8.401925 35 H 11.125252 12.142564 12.049072 10.913948 9.776223 36 H 6.239669 7.306164 7.292232 6.200661 4.906404 37 H 2.878592 4.208541 5.252176 5.286933 4.299234 38 H 1.080668 2.125146 3.377189 3.863582 3.396197 39 H 2.141969 1.080049 2.149792 3.398608 3.863415 40 H 3.863159 3.398522 2.149807 1.080178 2.141855 41 H 3.384334 3.863093 3.387746 2.141900 1.079801 42 H 8.305804 9.452738 9.564157 8.548793 7.265901 43 H 7.825847 9.078093 9.441937 8.634239 7.309190 31 32 33 34 35 31 C 0.000000 32 H 15.201166 0.000000 33 H 12.951882 4.152184 0.000000 34 H 11.955252 4.964250 3.560726 0.000000 35 H 13.251101 5.579640 7.024144 4.254083 0.000000 36 H 8.606783 6.629522 5.416629 4.505782 5.822570 37 H 6.582867 10.696237 7.375468 6.956326 10.033575 38 H 4.568867 12.464617 9.388426 8.837387 11.406393 39 H 2.663615 14.570578 11.724450 11.010648 13.108414 40 H 2.667043 13.135326 11.430815 10.256623 11.029488 41 H 4.586999 10.725050 8.990063 7.847380 8.914839 42 H 10.885326 4.574227 3.829846 4.517606 6.137535 43 H 10.816962 5.148439 2.784121 4.424753 7.181986 36 37 38 39 40 36 H 0.000000 37 H 5.529373 0.000000 38 H 6.592579 2.209896 0.000000 39 H 8.304797 4.652899 2.449318 0.000000 40 H 6.521692 6.307819 4.943704 4.288407 0.000000 41 H 4.095539 4.776702 4.284276 4.943136 2.476075 42 H 2.678932 7.081436 8.471499 10.381566 8.886898 43 H 3.385866 6.143137 7.773428 9.895053 9.165702 41 42 43 41 H 0.000000 42 H 6.528456 0.000000 43 H 6.793453 1.780319 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3366379 0.0584630 0.0557306 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.4821485144 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.4469025349 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-47478.chk" B after Tr= -0.000047 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= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 3187. Iteration 1 A*A^-1 deviation from orthogonality is 1.79D-15 for 2400 2243. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3187. Iteration 1 A^-1*A deviation from orthogonality is 1.65D-15 for 2867 2042. Error on total polarization charges = 0.00602 SCF Done: E(RPW6B95D3) = -1756.79213802 A.U. after 5 cycles NFock= 5 Conv=0.93D-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 -0.000000589 -0.000000093 -0.000000188 2 9 -0.000000970 0.000001133 0.000000398 3 9 0.000000503 -0.000000146 0.000000041 4 8 -0.000000849 -0.000000100 -0.000000165 5 1 -0.000000927 0.000000208 -0.000000039 6 7 -0.000001443 -0.000000473 -0.000000564 7 7 -0.000000540 -0.000000553 -0.000000429 8 7 -0.000000742 -0.000000570 -0.000000463 9 7 0.000000367 -0.000000003 -0.000000012 10 7 0.000002024 0.000000134 0.000000505 11 6 -0.000000835 -0.000000457 -0.000000429 12 6 -0.000001080 -0.000000536 -0.000000534 13 6 -0.000000439 -0.000000600 -0.000000388 14 6 -0.000000376 -0.000000041 -0.000000192 15 6 -0.000000306 0.000000130 0.000000079 16 6 -0.000000653 0.000000569 0.000000132 17 6 -0.000000627 0.000000878 0.000000291 18 6 -0.000000164 0.000000829 0.000000451 19 6 0.000000102 0.000000468 0.000000211 20 6 0.000000072 0.000000159 0.000000130 21 6 0.000000007 -0.000000171 -0.000000163 22 6 -0.000000059 -0.000000069 0.000000032 23 6 -0.000000218 -0.000000058 -0.000000121 24 6 0.000000222 -0.000000070 0.000000090 25 6 0.000000602 0.000000002 0.000000140 26 6 0.000000521 -0.000000016 0.000000080 27 6 0.000000850 0.000000068 0.000000213 28 6 0.000001342 0.000000067 0.000000337 29 6 0.000001452 0.000000079 0.000000407 30 6 0.000001097 0.000000032 0.000000245 31 6 0.000001737 0.000000080 0.000000382 32 1 -0.000000918 -0.000000453 -0.000000434 33 1 -0.000001387 -0.000000543 -0.000000583 34 1 -0.000001043 0.000000531 0.000000063 35 1 -0.000000116 0.000001081 0.000000579 36 1 0.000000352 -0.000000110 0.000000014 37 1 -0.000000419 -0.000000032 -0.000000108 38 1 0.000000148 -0.000000051 0.000000008 39 1 0.000000796 0.000000011 0.000000176 40 1 0.000001820 0.000000114 0.000000445 41 1 0.000001173 0.000000067 0.000000263 42 1 -0.000000019 -0.000000668 -0.000000374 43 1 -0.000000465 -0.000000829 -0.000000526 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002024 RMS 0.000000594 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000125 RMS 0.000000030 Search for a local minimum. Step number 199 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 199 DE= 1.32D-11 DEPred=-8.84D-12 R=-1.49D+00 Trust test=-1.49D+00 RLast= 1.12D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00118 0.00374 0.00562 0.00670 0.01092 Eigenvalues --- 0.01192 0.01448 0.01524 0.01620 0.01842 Eigenvalues --- 0.01854 0.01887 0.01987 0.02093 0.02122 Eigenvalues --- 0.02124 0.02156 0.02182 0.02189 0.02216 Eigenvalues --- 0.02229 0.02235 0.02254 0.02260 0.02309 Eigenvalues --- 0.02316 0.02379 0.02430 0.02508 0.02523 Eigenvalues --- 0.02589 0.03442 0.04340 0.05220 0.05444 Eigenvalues --- 0.05612 0.06220 0.06337 0.07063 0.07480 Eigenvalues --- 0.08066 0.08121 0.09301 0.12795 0.13340 Eigenvalues --- 0.15384 0.15740 0.15838 0.15917 0.15987 Eigenvalues --- 0.16002 0.16007 0.16011 0.16043 0.16127 Eigenvalues --- 0.16250 0.16658 0.19948 0.21680 0.22053 Eigenvalues --- 0.22840 0.23067 0.23343 0.23425 0.23656 Eigenvalues --- 0.23944 0.24360 0.24790 0.24909 0.24939 Eigenvalues --- 0.25208 0.25849 0.25875 0.26305 0.26692 Eigenvalues --- 0.27597 0.31336 0.33003 0.34352 0.34673 Eigenvalues --- 0.34937 0.35396 0.35500 0.35800 0.35862 Eigenvalues --- 0.35884 0.35951 0.35999 0.36098 0.36286 Eigenvalues --- 0.36454 0.36566 0.37041 0.38380 0.39857 Eigenvalues --- 0.40607 0.41202 0.41747 0.42306 0.43012 Eigenvalues --- 0.43751 0.44637 0.45067 0.46122 0.46270 Eigenvalues --- 0.46810 0.47257 0.47452 0.47828 0.49460 Eigenvalues --- 0.49959 0.51695 0.52344 0.52817 0.53536 Eigenvalues --- 0.53623 0.54434 0.54755 0.56347 0.57064 Eigenvalues --- 0.60987 0.67491 1.28703 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 199 198 197 196 195 194 193 192 191 190 RFO step: Lambda=-1.34292540D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.17850229D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003493 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34424 0.00000 0.00000 -0.00000 -0.00000 3.34424 R2 3.19374 -0.00000 0.00000 -0.00000 -0.00000 3.19374 R3 2.53761 -0.00000 0.00000 -0.00000 -0.00000 2.53761 R4 2.57882 0.00000 0.00000 0.00000 0.00000 2.57882 R5 1.82276 0.00000 0.00000 0.00000 0.00000 1.82276 R6 2.66387 0.00000 0.00000 0.00000 0.00000 2.66387 R7 2.56532 0.00000 0.00000 0.00000 0.00000 2.56532 R8 2.48643 0.00000 0.00000 0.00000 0.00000 2.48643 R9 2.55376 0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48837 -0.00000 0.00000 -0.00000 -0.00000 2.48837 R11 2.54294 0.00000 0.00000 -0.00000 -0.00000 2.54294 R12 2.71707 0.00000 0.00000 0.00000 0.00000 2.71707 R13 2.52435 -0.00000 0.00000 -0.00000 -0.00000 2.52435 R14 2.53347 0.00000 0.00000 0.00000 0.00000 2.53347 R15 2.18966 0.00000 0.00000 0.00000 0.00000 2.18966 R16 2.03527 -0.00000 0.00000 0.00000 0.00000 2.03527 R17 2.03345 0.00000 0.00000 0.00000 0.00000 2.03345 R18 2.91675 -0.00000 0.00000 -0.00000 -0.00000 2.91675 R19 2.04768 0.00000 0.00000 0.00000 0.00000 2.04768 R20 2.05702 0.00000 0.00000 0.00000 0.00000 2.05702 R21 2.95420 -0.00000 0.00000 -0.00000 -0.00000 2.95420 R22 2.77511 -0.00000 0.00000 -0.00000 -0.00000 2.77511 R23 2.63483 -0.00000 0.00000 -0.00000 -0.00000 2.63483 R24 2.62753 -0.00000 0.00000 0.00000 0.00000 2.62753 R25 2.61390 -0.00000 0.00000 -0.00000 -0.00000 2.61390 R26 2.03921 -0.00000 0.00000 -0.00000 -0.00000 2.03921 R27 2.63618 -0.00000 0.00000 -0.00000 -0.00000 2.63618 R28 2.59433 -0.00000 0.00000 -0.00000 -0.00000 2.59433 R29 2.04946 -0.00000 0.00000 -0.00000 -0.00000 2.04946 R30 2.57046 0.00000 0.00000 0.00000 0.00000 2.57046 R31 2.61316 0.00000 0.00000 0.00000 0.00000 2.61316 R32 2.04186 0.00000 0.00000 0.00000 0.00000 2.04186 R33 2.63261 0.00000 0.00000 0.00000 0.00000 2.63261 R34 2.03518 0.00000 0.00000 -0.00000 -0.00000 2.03518 R35 2.77465 0.00000 0.00000 0.00000 0.00000 2.77465 R36 2.64018 -0.00000 0.00000 0.00000 0.00000 2.64018 R37 2.64122 0.00000 0.00000 0.00000 0.00000 2.64122 R38 2.61167 0.00000 0.00000 0.00000 0.00000 2.61167 R39 2.04217 0.00000 0.00000 -0.00000 -0.00000 2.04217 R40 2.64088 -0.00000 0.00000 -0.00000 -0.00000 2.64088 R41 2.04100 0.00000 0.00000 0.00000 0.00000 2.04100 R42 2.64127 -0.00000 0.00000 -0.00000 -0.00000 2.64127 R43 2.69881 -0.00000 0.00000 -0.00000 -0.00000 2.69881 R44 2.61109 0.00000 0.00000 0.00000 0.00000 2.61109 R45 2.04124 0.00000 0.00000 -0.00000 -0.00000 2.04124 R46 2.04053 0.00000 0.00000 -0.00000 -0.00000 2.04053 A1 1.55286 -0.00000 0.00000 -0.00000 -0.00000 1.55286 A2 1.89948 0.00000 0.00000 0.00000 0.00000 1.89948 A3 1.78828 0.00000 0.00000 -0.00000 -0.00000 1.78828 A4 1.78391 0.00000 0.00000 0.00000 0.00000 1.78391 A5 1.91521 -0.00000 0.00000 -0.00000 -0.00000 1.91521 A6 2.10281 -0.00000 0.00000 -0.00000 -0.00000 2.10281 A7 2.25650 0.00000 0.00000 0.00000 0.00000 2.25650 A8 1.95894 -0.00000 0.00000 0.00000 0.00000 1.95894 A9 2.01197 -0.00000 0.00000 -0.00000 -0.00000 2.01197 A10 2.15007 -0.00000 0.00000 -0.00000 -0.00000 2.15007 A11 2.12112 0.00000 0.00000 0.00000 0.00000 2.12112 A12 1.92524 0.00000 0.00000 0.00000 0.00000 1.92524 A13 2.21875 0.00000 0.00000 0.00000 0.00000 2.21875 A14 2.13919 -0.00000 0.00000 -0.00000 -0.00000 2.13919 A15 1.93450 0.00000 0.00000 0.00000 0.00000 1.93450 A16 1.87756 -0.00000 0.00000 -0.00000 -0.00000 1.87756 A17 1.91910 -0.00000 0.00000 0.00000 0.00000 1.91910 A18 1.92570 -0.00000 0.00000 -0.00000 -0.00000 1.92570 A19 1.88581 -0.00000 0.00000 0.00000 0.00000 1.88581 A20 1.92151 0.00000 0.00000 -0.00000 -0.00000 1.92151 A21 1.83263 0.00000 0.00000 0.00000 0.00000 1.83263 A22 1.94308 0.00000 0.00000 0.00000 0.00000 1.94308 A23 1.95931 -0.00000 0.00000 -0.00000 -0.00000 1.95931 A24 1.91532 -0.00000 0.00000 0.00000 0.00000 1.91532 A25 1.97051 0.00000 0.00000 0.00000 0.00000 1.97051 A26 1.84494 0.00000 0.00000 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2.01020 0.00000 0.00000 0.00000 0.00000 2.01020 A46 1.96628 0.00000 0.00000 0.00000 0.00000 1.96628 A47 2.19193 -0.00000 0.00000 -0.00000 -0.00000 2.19193 A48 2.12377 0.00000 0.00000 0.00000 0.00000 2.12377 A49 1.94757 0.00000 0.00000 0.00000 0.00000 1.94758 A50 2.10236 -0.00000 0.00000 -0.00000 -0.00000 2.10236 A51 2.23321 0.00000 0.00000 0.00000 0.00000 2.23321 A52 1.99908 -0.00000 0.00000 -0.00000 -0.00000 1.99908 A53 2.09328 -0.00000 0.00000 -0.00000 -0.00000 2.09328 A54 2.19076 0.00000 0.00000 0.00000 0.00000 2.19076 A55 2.12246 0.00000 0.00000 0.00000 0.00000 2.12246 A56 2.08037 -0.00000 0.00000 -0.00000 -0.00000 2.08037 A57 2.08036 -0.00000 0.00000 -0.00000 -0.00000 2.08036 A58 2.10554 -0.00000 0.00000 0.00000 0.00000 2.10554 A59 2.10442 0.00000 0.00000 0.00000 0.00000 2.10442 A60 2.07321 0.00000 0.00000 -0.00000 -0.00000 2.07321 A61 2.08986 0.00000 0.00000 0.00000 0.00000 2.08986 A62 2.10170 -0.00000 0.00000 -0.00000 -0.00000 2.10170 A63 2.09162 -0.00000 0.00000 0.00000 0.00000 2.09162 A64 2.09527 0.00000 0.00000 -0.00000 -0.00000 2.09527 A65 2.09238 -0.00000 0.00000 0.00000 0.00000 2.09238 A66 2.09554 -0.00000 0.00000 0.00000 0.00000 2.09554 A67 2.09022 -0.00000 0.00000 0.00000 0.00000 2.09022 A68 2.09117 0.00000 0.00000 0.00000 0.00000 2.09117 A69 2.10179 -0.00000 0.00000 -0.00000 -0.00000 2.10179 A70 2.10512 -0.00000 0.00000 0.00000 0.00000 2.10512 A71 2.07568 0.00000 0.00000 -0.00000 -0.00000 2.07568 A72 2.10239 0.00000 0.00000 -0.00000 -0.00000 2.10239 A73 3.14039 0.00000 0.00000 0.00000 0.00000 3.14039 A74 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D1 -0.00331 0.00000 0.00000 0.00000 0.00000 -0.00331 D2 3.08612 0.00000 0.00000 0.00000 0.00000 3.08612 D3 -0.00231 -0.00000 0.00000 0.00000 0.00000 -0.00231 D4 3.13036 -0.00000 0.00000 0.00001 0.00001 3.13036 D5 -2.86311 -0.00000 0.00000 -0.00000 -0.00000 -2.86312 D6 -0.79163 -0.00000 0.00000 -0.00000 -0.00000 -0.79163 D7 1.27286 -0.00000 0.00000 -0.00000 -0.00000 1.27285 D8 0.00409 -0.00000 0.00000 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0.00822 D27 -3.08352 -0.00000 0.00000 -0.00000 -0.00000 -3.08352 D28 -0.01022 0.00000 0.00000 0.00000 0.00000 -0.01022 D29 -3.14069 0.00000 0.00000 -0.00000 -0.00000 -3.14069 D30 1.21083 0.00000 0.00000 0.00000 0.00000 1.21083 D31 -0.87924 0.00000 0.00000 0.00000 0.00000 -0.87924 D32 -2.93236 -0.00000 0.00000 0.00000 0.00000 -2.93236 D33 -2.99446 0.00000 0.00000 0.00000 0.00000 -2.99446 D34 1.19865 -0.00000 0.00000 0.00000 0.00000 1.19865 D35 -0.85447 -0.00000 0.00000 0.00000 0.00000 -0.85447 D36 -0.89297 0.00000 0.00000 0.00000 0.00000 -0.89297 D37 -2.98304 -0.00000 0.00000 0.00000 0.00000 -2.98304 D38 1.24702 -0.00000 0.00000 0.00000 0.00000 1.24702 D39 -0.07081 -0.00000 0.00000 0.00000 0.00000 -0.07081 D40 -3.11477 -0.00000 0.00000 0.00000 0.00000 -3.11477 D41 1.95042 0.00000 0.00000 0.00000 0.00000 1.95042 D42 -1.09354 0.00000 0.00000 0.00000 0.00000 -1.09354 D43 -2.20289 0.00000 0.00000 0.00000 0.00000 -2.20288 D44 1.03634 0.00000 0.00000 0.00000 0.00000 1.03634 D45 0.08882 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0.00000 0.00000 0.00000 -3.10264 D64 0.10828 0.00000 0.00000 0.00000 0.00000 0.10829 D65 0.10687 0.00000 0.00000 0.00000 0.00000 0.10687 D66 -2.96539 0.00000 0.00000 0.00000 0.00000 -2.96539 D67 -0.04617 -0.00000 0.00000 -0.00000 -0.00000 -0.04617 D68 3.02264 -0.00000 0.00000 -0.00000 -0.00000 3.02264 D69 3.03001 -0.00000 0.00000 -0.00000 -0.00000 3.03001 D70 -0.05150 0.00000 0.00000 0.00000 0.00000 -0.05150 D71 0.09394 -0.00000 0.00000 -0.00000 -0.00000 0.09394 D72 -3.10423 -0.00000 0.00000 0.00000 0.00000 -3.10423 D73 -3.07043 -0.00000 0.00000 -0.00000 -0.00000 -3.07043 D74 0.01459 -0.00000 0.00000 0.00000 0.00000 0.01459 D75 0.00763 0.00000 0.00000 -0.00000 -0.00000 0.00762 D76 3.13737 0.00000 0.00000 0.00000 0.00000 3.13738 D77 -3.12421 -0.00000 0.00000 -0.00001 -0.00001 -3.12421 D78 0.00554 -0.00000 0.00000 -0.00000 -0.00000 0.00554 D79 -3.06103 -0.00000 0.00000 -0.00006 -0.00006 -3.06109 D80 0.08041 -0.00000 0.00000 -0.00006 -0.00006 0.08035 D81 0.09299 -0.00000 0.00000 -0.00006 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-3.14100 0.00000 0.00000 -0.00000 -0.00000 -3.14100 D101 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D102 -0.00054 0.00000 0.00000 0.00000 0.00000 -0.00054 D103 0.00073 -0.00000 0.00000 -0.00000 -0.00000 0.00073 D104 3.14114 0.00000 0.00000 -0.00000 -0.00000 3.14114 D105 -3.14003 -0.00000 0.00000 -0.00000 -0.00000 -3.14003 D106 0.00038 0.00000 0.00000 -0.00000 -0.00000 0.00038 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=-9.487894D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230428 5.330084 7.763598 2 9 0 -0.203583 7.355422 1.467820 3 9 0 3.054930 10.102380 4.835538 4 8 0 2.795749 5.892482 5.092402 5 1 0 1.848589 5.713659 5.056493 6 7 0 4.825377 6.250016 1.486282 7 7 0 4.794777 8.246450 2.543001 8 7 0 4.713263 7.233246 3.433529 9 7 0 1.924307 7.702738 8.770838 10 7 0 -0.168176 9.200037 15.905341 11 6 0 4.864256 7.603943 1.395707 12 6 0 4.719673 6.055157 2.783236 13 6 0 4.478087 7.503273 4.826038 14 6 0 2.992694 7.285281 5.184378 15 6 0 2.086293 8.055937 4.170265 16 6 0 1.291247 7.347089 3.270552 17 6 0 0.557310 8.048027 2.330704 18 6 0 0.529594 9.442637 2.312422 19 6 0 1.357710 10.111251 3.179559 20 6 0 2.140996 9.441471 4.067296 21 6 0 2.641613 7.810412 6.510102 22 6 0 2.259320 7.094469 7.629693 23 6 0 1.765553 5.490817 9.380488 24 6 0 1.654981 6.829082 9.751420 25 6 0 1.266452 7.316553 11.080808 26 6 0 1.070440 6.442315 12.152838 27 6 0 0.701217 6.922704 13.394981 28 6 0 0.523251 8.296112 13.582258 29 6 0 0.719733 9.179049 12.516715 30 6 0 1.088527 8.688660 11.278700 31 6 0 0.141665 8.795878 14.864533 32 1 0 4.952238 8.129959 0.460007 33 1 0 4.647790 5.110999 3.294407 34 1 0 1.281012 6.268617 3.235139 35 1 0 -0.185330 9.941254 1.667084 36 1 0 2.660962 8.883477 6.635185 37 1 0 1.585636 4.618593 9.986066 38 1 0 1.211372 5.378262 12.027252 39 1 0 0.551770 6.243773 14.221555 40 1 0 0.581665 10.239936 12.665847 41 1 0 1.242887 9.360579 10.447635 42 1 0 4.763423 8.531825 5.012633 43 1 0 5.075303 6.832100 5.440654 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.047213 0.000000 3 F 5.659342 5.431869 0.000000 4 O 2.787681 4.926843 4.225683 0.000000 5 H 2.760678 4.448075 4.556858 0.964561 0.000000 6 N 6.854541 5.149049 5.403028 4.153472 4.679247 7 N 6.506589 5.189754 3.424510 4.004588 4.627385 8 N 5.341909 5.296632 3.598281 2.868165 3.626226 9 N 2.595714 7.614631 4.745859 4.191339 4.214086 10 N 9.328334 14.554925 11.564738 11.689500 11.572366 11 C 7.256550 5.074441 4.620421 4.568739 5.105759 12 C 5.614809 5.259226 4.833563 3.010016 3.677967 13 C 4.289986 5.763464 2.963246 2.344325 3.189057 14 C 3.325090 4.902439 2.839298 1.409658 1.948160 15 C 4.512548 3.610743 2.359825 2.456462 2.515586 16 C 5.013764 2.341886 3.626484 2.774625 2.483608 17 C 6.301021 1.342844 4.090558 4.157398 3.814000 18 C 7.037133 2.367988 3.630247 5.046519 4.814037 19 C 6.680913 3.600317 2.371265 4.850251 4.806522 20 C 5.529389 4.075037 1.364651 3.751648 3.867892 21 C 2.809333 5.807474 2.868469 2.389997 2.671748 22 C 1.769695 6.640983 4.181845 2.858386 2.949015 23 C 1.690052 8.364482 6.601937 4.428353 4.330529 24 C 2.555302 8.505840 6.069616 4.887230 4.829491 25 C 3.984870 9.724816 7.068443 6.342533 6.261032 26 C 4.674191 10.799375 8.418857 7.288948 7.175971 27 C 6.048752 11.969255 9.429442 8.624456 8.503448 28 C 6.750451 12.172625 9.283163 9.111495 9.006345 29 C 6.299909 11.236378 8.081223 8.380440 8.302900 30 C 4.993988 9.985011 6.883291 7.000250 6.938601 31 C 8.173001 13.478353 10.524961 10.534154 10.421675 32 H 8.281907 5.310187 5.160959 5.578157 6.049696 33 H 5.085794 5.648865 5.461334 2.696953 3.362093 34 H 4.721141 2.551192 4.517277 2.425970 1.986820 35 H 8.016624 2.593563 4.534792 6.083765 5.787701 36 H 3.753036 6.102641 2.208997 3.368145 3.633176 37 H 2.421020 9.124256 7.665421 5.199530 5.056580 38 H 4.384009 10.835721 8.799815 7.132097 7.007853 39 H 6.734830 12.824355 10.452367 9.407459 9.271522 40 H 7.131417 11.590205 8.212777 9.008862 8.943967 41 H 4.942083 9.313968 5.943855 6.566399 6.536919 42 H 4.922907 6.214561 2.327435 3.293059 4.054656 43 H 3.968052 6.627511 3.891375 2.490086 3.436593 6 7 8 9 10 6 N 0.000000 7 N 2.259058 0.000000 8 N 2.184281 1.351394 0.000000 9 N 7.974420 6.879038 6.040328 0.000000 10 N 15.541797 14.286089 13.536720 7.584294 0.000000 11 C 1.357510 1.316787 2.076760 7.940127 15.440284 12 C 1.315764 2.205701 1.345665 6.810284 14.351689 13 C 3.584025 2.421747 1.437812 4.703512 12.133331 14 C 4.255164 3.338895 2.455308 3.765424 11.340037 15 C 4.238833 3.165465 2.849662 4.616953 12.004315 16 C 4.108195 3.689566 3.427785 5.548008 12.853062 17 C 4.707684 4.247418 4.376303 6.592664 13.642735 18 C 5.415634 4.435743 4.862240 6.832540 13.612978 19 C 5.459033 3.961832 4.427996 6.114275 12.849286 20 C 4.904378 3.285438 3.448837 5.019307 12.063576 21 C 5.695826 4.534769 3.753685 2.374247 9.904367 22 C 6.711129 5.799141 4.863012 1.335828 8.877640 23 C 8.500435 7.970002 6.862315 2.299885 7.750569 24 C 8.871259 7.989277 7.030802 1.340654 6.842227 25 C 10.288750 9.284822 8.388583 2.432668 5.374178 26 C 11.309817 10.463008 9.482725 3.708865 4.818763 27 C 12.620552 11.673688 10.743532 4.846350 3.499142 28 C 13.000286 11.836959 11.030983 5.046268 2.586864 29 C 12.128727 10.814374 10.111315 4.202629 3.503085 30 C 10.761157 9.499699 8.763769 2.821337 4.821474 31 C 14.401256 13.182316 12.410043 6.442506 1.158718 32 H 2.145581 2.092183 3.114969 8.855551 16.307116 33 H 2.144345 3.227579 2.127810 6.642722 14.104942 34 H 3.952388 4.091139 3.570744 5.754519 13.085387 35 H 6.226164 5.333016 5.869399 7.741114 14.257547 36 H 6.175032 4.658856 4.145577 2.549082 9.697423 37 H 9.241417 8.880267 7.717137 3.332180 7.687867 38 H 11.177345 10.536522 9.463418 4.063951 5.616822 39 H 13.433203 12.585803 11.605111 5.807130 3.477492 40 H 12.606001 11.144340 10.552061 4.838508 3.483958 41 H 10.139808 8.737302 8.109670 2.454469 5.639452 42 H 4.200672 2.486263 2.045090 4.782475 11.975736 43 H 4.004790 3.236583 2.078591 4.666573 11.941979 11 12 13 14 15 11 C 0.000000 12 C 2.084437 0.000000 13 C 3.453467 2.515640 0.000000 14 C 4.237725 3.203302 1.543476 0.000000 15 C 3.952158 3.586316 2.540896 1.563297 0.000000 16 C 4.043193 3.696034 3.549630 2.561537 1.394291 17 C 4.429583 4.636979 4.679309 3.828358 2.392036 18 C 4.796922 5.408646 5.066556 4.355362 2.792459 19 C 4.665253 5.283158 4.387390 3.831263 2.395129 20 C 4.234388 4.445841 3.129584 2.573405 1.390431 21 C 5.580305 4.613976 2.510586 1.468524 2.417332 22 C 6.775532 5.533683 3.598684 2.560042 3.594718 23 C 8.821790 7.250451 5.670170 4.725814 5.816282 24 C 8.984308 7.651593 5.716979 4.780739 5.730662 25 C 10.335762 9.075547 7.033606 6.144003 6.998173 26 C 11.465526 10.062615 8.149827 7.277712 8.207143 27 C 12.719181 11.380236 9.382355 8.532077 9.396703 28 C 12.955132 11.800454 9.640576 8.811602 9.543919 29 C 11.972253 10.977196 8.722383 7.906698 8.531828 30 C 10.635145 9.606949 7.384518 6.537285 7.205950 31 C 14.322459 13.207098 11.011211 10.203709 10.894790 32 H 1.077018 3.123504 4.436190 5.183915 4.688831 33 H 3.141129 1.076057 2.845640 3.322474 4.000132 34 H 4.243376 3.474791 3.778441 2.786214 2.171969 35 H 5.570905 6.356619 6.137605 5.433727 3.870479 36 H 5.826135 5.203383 2.912030 2.183832 2.662874 37 H 9.667261 7.985403 6.581302 5.669854 6.774181 38 H 11.459797 9.910509 8.188075 7.323575 8.346716 39 H 13.599632 12.175473 10.260509 9.418781 10.327978 40 H 12.341196 11.502239 9.172461 8.397347 8.899925 41 H 9.906437 9.041951 6.746737 5.922041 6.466746 42 H 3.735410 3.332568 1.083584 2.172291 2.846590 43 H 4.123334 2.791412 1.088527 2.146697 3.470712 16 17 18 19 20 16 C 0.000000 17 C 1.383217 0.000000 18 C 2.426819 1.395005 0.000000 19 C 2.766458 2.370251 1.372861 0.000000 20 C 2.396520 2.732306 2.382478 1.360228 0.000000 21 C 3.540175 4.676338 4.974464 4.246737 2.979642 22 C 4.472481 5.646715 6.064586 5.451381 4.267679 23 C 6.403283 7.595961 8.191583 7.743788 6.631638 24 C 6.511703 7.599850 7.964663 7.351895 6.274555 25 C 7.810355 8.809214 9.052502 8.381432 7.380342 26 C 8.930978 9.965737 10.301855 9.698626 8.690052 27 C 10.150483 11.122288 11.366733 10.721598 9.768462 28 C 10.383725 11.254340 11.328008 10.592790 9.719231 29 C 9.443211 10.249898 10.209467 9.405237 8.572137 30 C 8.122275 8.986614 9.015267 8.227534 7.326579 31 C 11.740567 12.562997 12.574747 11.821488 10.999747 32 H 4.681335 4.777196 4.971352 4.923628 4.757697 33 H 4.033243 5.127073 6.056973 5.986680 5.063039 34 H 1.079101 2.123215 3.389754 3.843800 3.391025 35 H 3.388375 2.139210 1.084526 2.167361 3.379733 36 H 3.944283 4.863320 4.851976 3.891946 2.678764 37 H 7.254618 8.451215 9.125318 8.749272 7.655090 38 H 8.975658 10.078614 10.552813 10.035151 8.985252 39 H 11.031256 12.026957 12.331288 11.727429 10.763823 40 H 9.856148 10.565048 10.384210 9.518848 8.775200 41 H 7.454328 8.250902 8.166836 7.307641 6.443746 42 H 4.061336 5.011805 5.103531 4.177753 2.932275 43 H 4.392452 5.618053 6.104441 5.448474 4.159937 21 22 23 24 25 21 C 0.000000 22 C 1.382826 0.000000 23 C 3.793035 2.425034 0.000000 24 C 3.527406 2.222022 1.393115 0.000000 25 C 4.798575 3.597958 2.544308 1.468283 0.000000 26 C 6.015043 4.722031 3.012384 2.501616 1.397126 27 C 7.207963 5.974591 4.393094 3.767489 2.414540 28 C 7.398565 6.315925 5.202679 4.255386 2.787317 29 C 6.453386 5.531617 4.953051 3.747518 2.414461 30 C 5.091456 4.150597 3.779917 2.472142 1.397675 31 C 8.775956 7.728012 6.605694 5.683515 4.215462 32 H 6.484192 7.728418 9.833362 9.944573 11.271560 33 H 4.653200 5.332321 6.744770 7.321320 8.770744 34 H 3.867007 4.577250 6.213297 6.551022 7.915358 35 H 5.998909 7.045083 9.116410 8.856006 9.880027 36 H 1.080505 2.085884 4.455175 3.865677 4.915635 37 H 4.835816 3.483720 1.076972 2.223989 2.929048 38 H 6.196764 4.835502 2.706500 2.735156 2.157721 39 H 8.141764 6.862366 5.047390 4.641312 3.394985 40 H 6.931030 6.170198 5.894854 4.613006 3.395210 41 H 4.456863 3.756220 4.048091 2.657633 2.139977 42 H 2.695353 3.896861 6.108446 5.917588 7.108336 43 H 2.832606 3.576379 5.317497 5.502845 6.823003 26 27 28 29 30 26 C 0.000000 27 C 1.382035 0.000000 28 C 2.404001 1.397495 0.000000 29 C 2.783004 2.421319 1.397700 0.000000 30 C 2.410499 2.783389 2.404165 1.381727 0.000000 31 C 3.708796 2.445703 1.428147 2.448107 3.710288 32 H 12.435384 13.669023 13.850524 12.821033 11.501501 33 H 9.645809 10.994513 11.532417 10.818023 9.445472 34 H 8.921875 10.197371 10.571083 9.743371 8.401936 35 H 11.125222 12.142536 12.049065 10.913963 9.776240 36 H 6.239673 7.306167 7.292231 6.200655 4.906398 37 H 2.878592 4.208542 5.252181 5.286939 4.299240 38 H 1.080668 2.125146 3.377189 3.863581 3.396197 39 H 2.141969 1.080049 2.149792 3.398608 3.863415 40 H 3.863159 3.398522 2.149807 1.080178 2.141855 41 H 3.384334 3.863093 3.387746 2.141899 1.079801 42 H 8.305823 9.452754 9.564157 8.548776 7.265883 43 H 7.825872 9.078114 9.441939 8.634222 7.309171 31 32 33 34 35 31 C 0.000000 32 H 15.201165 0.000000 33 H 12.951884 4.152184 0.000000 34 H 11.955248 4.964257 3.560728 0.000000 35 H 13.251093 5.579644 7.024144 4.254083 0.000000 36 H 8.606782 6.629522 5.416630 4.505781 5.822568 37 H 6.582872 10.696237 7.375469 6.956320 10.033569 38 H 4.568866 12.464632 9.388448 8.837354 11.406347 39 H 2.663615 14.570588 11.724467 11.010620 13.108373 40 H 2.667043 13.135313 11.430803 10.256642 11.029519 41 H 4.586999 10.725037 8.990048 7.847406 8.914879 42 H 10.885325 4.574227 3.829846 4.517607 6.137536 43 H 10.816963 5.148439 2.784122 4.424754 7.181986 36 37 38 39 40 36 H 0.000000 37 H 5.529373 0.000000 38 H 6.592589 2.209889 0.000000 39 H 8.304802 4.652898 2.449317 0.000000 40 H 6.521683 6.307827 4.943704 4.288407 0.000000 41 H 4.095527 4.776709 4.284276 4.943136 2.476075 42 H 2.678932 7.081437 8.471534 10.381592 8.886869 43 H 3.385867 6.143139 7.773472 9.895085 9.165672 41 42 43 41 H 0.000000 42 H 6.528419 0.000000 43 H 6.793414 1.780319 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3366377 0.0584630 0.0557307 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.4822722902 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.4470263114 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-47478.chk" B after Tr= 0.000050 -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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 3061. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2238 194. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3061. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2480 2404. Error on total polarization charges = 0.00602 SCF Done: E(RPW6B95D3) = -1756.79213802 A.U. after 5 cycles NFock= 5 Conv=0.81D-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 -0.000000557 -0.000000077 -0.000000135 2 9 -0.000000999 0.000001118 0.000000382 3 9 0.000000375 -0.000000145 -0.000000015 4 8 -0.000000832 -0.000000070 -0.000000284 5 1 -0.000000893 0.000000246 -0.000000113 6 7 -0.000001227 -0.000000488 -0.000000499 7 7 -0.000000511 -0.000000516 -0.000000377 8 7 -0.000000650 -0.000000578 -0.000000429 9 7 0.000000336 -0.000000095 0.000000094 10 7 0.000002025 0.000000126 0.000000502 11 6 -0.000001015 -0.000000505 -0.000000469 12 6 -0.000001288 -0.000000530 -0.000000557 13 6 -0.000000319 -0.000000582 -0.000000413 14 6 -0.000000397 -0.000000235 -0.000000098 15 6 -0.000000333 0.000000296 -0.000000019 16 6 -0.000000724 0.000000485 0.000000133 17 6 -0.000000632 0.000000750 0.000000301 18 6 -0.000000208 0.000000802 0.000000344 19 6 0.000000229 0.000000585 0.000000392 20 6 0.000000188 0.000000222 0.000000169 21 6 0.000000004 -0.000000092 0.000000011 22 6 -0.000000013 -0.000000068 -0.000000123 23 6 -0.000000281 -0.000000025 -0.000000032 24 6 0.000000246 -0.000000009 -0.000000011 25 6 0.000000630 -0.000000000 0.000000126 26 6 0.000000512 -0.000000001 0.000000137 27 6 0.000000908 -0.000000014 0.000000184 28 6 0.000001350 0.000000072 0.000000319 29 6 0.000001444 0.000000071 0.000000301 30 6 0.000001070 0.000000063 0.000000271 31 6 0.000001709 0.000000116 0.000000442 32 1 -0.000000908 -0.000000443 -0.000000429 33 1 -0.000001401 -0.000000542 -0.000000589 34 1 -0.000001029 0.000000529 0.000000055 35 1 -0.000000151 0.000001125 0.000000533 36 1 0.000000376 -0.000000162 -0.000000003 37 1 -0.000000430 -0.000000015 -0.000000101 38 1 0.000000171 -0.000000039 0.000000012 39 1 0.000000810 0.000000020 0.000000182 40 1 0.000001801 0.000000108 0.000000446 41 1 0.000001144 0.000000039 0.000000285 42 1 -0.000000023 -0.000000724 -0.000000372 43 1 -0.000000507 -0.000000820 -0.000000552 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002025 RMS 0.000000594 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000132 RMS 0.000000030 Search for a local minimum. Step number 200 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 200 DE= -2.59D-11 DEPred=-9.49D-12 R= 2.73D+00 Trust test= 2.73D+00 RLast= 1.17D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 ITU= 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00118 0.00374 0.00562 0.00670 0.01092 Eigenvalues --- 0.01192 0.01448 0.01524 0.01620 0.01842 Eigenvalues --- 0.01854 0.01887 0.01987 0.02093 0.02122 Eigenvalues --- 0.02124 0.02156 0.02182 0.02189 0.02216 Eigenvalues --- 0.02229 0.02235 0.02254 0.02260 0.02309 Eigenvalues --- 0.02316 0.02379 0.02430 0.02508 0.02523 Eigenvalues --- 0.02589 0.03442 0.04340 0.05220 0.05444 Eigenvalues --- 0.05612 0.06220 0.06337 0.07063 0.07480 Eigenvalues --- 0.08066 0.08121 0.09301 0.12795 0.13340 Eigenvalues --- 0.15384 0.15740 0.15838 0.15917 0.15987 Eigenvalues --- 0.16002 0.16007 0.16011 0.16043 0.16127 Eigenvalues --- 0.16250 0.16658 0.19948 0.21680 0.22053 Eigenvalues --- 0.22840 0.23067 0.23343 0.23425 0.23656 Eigenvalues --- 0.23944 0.24360 0.24790 0.24909 0.24939 Eigenvalues --- 0.25208 0.25849 0.25875 0.26305 0.26692 Eigenvalues --- 0.27597 0.31336 0.33003 0.34352 0.34673 Eigenvalues --- 0.34937 0.35396 0.35500 0.35800 0.35862 Eigenvalues --- 0.35884 0.35951 0.35999 0.36098 0.36286 Eigenvalues --- 0.36454 0.36566 0.37041 0.38380 0.39857 Eigenvalues --- 0.40607 0.41202 0.41747 0.42306 0.43012 Eigenvalues --- 0.43751 0.44637 0.45067 0.46122 0.46270 Eigenvalues --- 0.46810 0.47257 0.47452 0.47828 0.49460 Eigenvalues --- 0.49959 0.51695 0.52344 0.52817 0.53536 Eigenvalues --- 0.53623 0.54434 0.54755 0.56347 0.57064 Eigenvalues --- 0.60987 0.67491 1.28703 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 200 199 198 197 196 195 194 193 192 191 RFO step: Lambda=-1.19653443D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.17850229D-03 Skip linear search -- no minimum in search direction. 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 3.34424 0.00000 0.00000 0.00000 0.00000 3.34424 R2 3.19374 0.00000 0.00000 0.00000 0.00000 3.19374 R3 2.53761 0.00000 0.00000 0.00000 0.00000 2.53761 R4 2.57882 -0.00000 0.00000 -0.00000 -0.00000 2.57882 R5 1.82276 -0.00000 0.00000 -0.00000 -0.00000 1.82276 R6 2.66387 -0.00000 0.00000 -0.00000 -0.00000 2.66387 R7 2.56532 0.00000 0.00000 -0.00000 -0.00000 2.56532 R8 2.48643 -0.00000 0.00000 -0.00000 -0.00000 2.48643 R9 2.55376 -0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48837 0.00000 0.00000 0.00000 0.00000 2.48837 R11 2.54294 0.00000 0.00000 0.00000 0.00000 2.54294 R12 2.71707 -0.00000 0.00000 -0.00000 -0.00000 2.71707 R13 2.52435 0.00000 0.00000 0.00000 0.00000 2.52435 R14 2.53347 -0.00000 0.00000 -0.00000 -0.00000 2.53347 R15 2.18966 -0.00000 0.00000 -0.00000 -0.00000 2.18966 R16 2.03527 -0.00000 0.00000 -0.00000 -0.00000 2.03527 R17 2.03345 -0.00000 0.00000 -0.00000 -0.00000 2.03345 R18 2.91675 -0.00000 0.00000 0.00000 0.00000 2.91675 R19 2.04768 -0.00000 0.00000 -0.00000 -0.00000 2.04768 R20 2.05702 -0.00000 0.00000 -0.00000 -0.00000 2.05702 R21 2.95420 0.00000 0.00000 0.00000 0.00000 2.95420 R22 2.77511 0.00000 0.00000 0.00000 0.00000 2.77511 R23 2.63483 0.00000 0.00000 0.00000 0.00000 2.63483 R24 2.62753 0.00000 0.00000 -0.00000 -0.00000 2.62753 R25 2.61390 -0.00000 0.00000 0.00000 0.00000 2.61390 R26 2.03921 0.00000 0.00000 -0.00000 -0.00000 2.03921 R27 2.63618 0.00000 0.00000 0.00000 0.00000 2.63618 R28 2.59433 0.00000 0.00000 0.00000 0.00000 2.59433 R29 2.04946 0.00000 0.00000 0.00000 0.00000 2.04946 R30 2.57046 -0.00000 0.00000 0.00000 0.00000 2.57046 R31 2.61316 0.00000 0.00000 -0.00000 -0.00000 2.61316 R32 2.04186 -0.00000 0.00000 -0.00000 -0.00000 2.04186 R33 2.63261 -0.00000 0.00000 -0.00000 -0.00000 2.63261 R34 2.03518 -0.00000 0.00000 -0.00000 -0.00000 2.03518 R35 2.77465 -0.00000 0.00000 -0.00000 -0.00000 2.77465 R36 2.64018 0.00000 0.00000 -0.00000 -0.00000 2.64018 R37 2.64122 -0.00000 0.00000 -0.00000 -0.00000 2.64122 R38 2.61167 -0.00000 0.00000 -0.00000 -0.00000 2.61167 R39 2.04217 -0.00000 0.00000 0.00000 0.00000 2.04217 R40 2.64088 0.00000 0.00000 0.00000 0.00000 2.64088 R41 2.04100 -0.00000 0.00000 -0.00000 -0.00000 2.04100 R42 2.64127 0.00000 0.00000 0.00000 0.00000 2.64127 R43 2.69881 0.00000 0.00000 0.00000 0.00000 2.69881 R44 2.61109 -0.00000 0.00000 -0.00000 -0.00000 2.61109 R45 2.04124 -0.00000 0.00000 -0.00000 -0.00000 2.04124 R46 2.04053 -0.00000 0.00000 0.00000 0.00000 2.04053 A1 1.55286 0.00000 0.00000 0.00000 0.00000 1.55286 A2 1.89948 -0.00000 0.00000 -0.00000 -0.00000 1.89948 A3 1.78828 0.00000 0.00000 0.00000 0.00000 1.78828 A4 1.78391 -0.00000 0.00000 -0.00000 -0.00000 1.78391 A5 1.91521 0.00000 0.00000 0.00000 0.00000 1.91521 A6 2.10281 0.00000 0.00000 0.00000 0.00000 2.10281 A7 2.25650 -0.00000 0.00000 -0.00000 -0.00000 2.25650 A8 1.95894 0.00000 0.00000 -0.00000 -0.00000 1.95894 A9 2.01197 0.00000 0.00000 0.00000 0.00000 2.01197 A10 2.15007 0.00000 0.00000 0.00000 0.00000 2.15007 A11 2.12112 -0.00000 0.00000 -0.00000 -0.00000 2.12112 A12 1.92524 0.00000 0.00000 -0.00000 -0.00000 1.92524 A13 2.21875 -0.00000 0.00000 -0.00000 -0.00000 2.21875 A14 2.13919 0.00000 0.00000 0.00000 0.00000 2.13919 A15 1.93450 -0.00000 0.00000 -0.00000 -0.00000 1.93450 A16 1.87756 0.00000 0.00000 0.00000 0.00000 1.87756 A17 1.91910 0.00000 0.00000 -0.00000 -0.00000 1.91910 A18 1.92570 0.00000 0.00000 0.00000 0.00000 1.92570 A19 1.88581 0.00000 0.00000 -0.00000 -0.00000 1.88581 A20 1.92151 -0.00000 0.00000 0.00000 0.00000 1.92151 A21 1.83263 -0.00000 0.00000 -0.00000 -0.00000 1.83263 A22 1.94308 -0.00000 0.00000 -0.00000 -0.00000 1.94308 A23 1.95931 0.00000 0.00000 0.00000 0.00000 1.95931 A24 1.91532 0.00000 0.00000 -0.00000 -0.00000 1.91532 A25 1.97051 -0.00000 0.00000 -0.00000 -0.00000 1.97051 A26 1.84494 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A45 2.01020 -0.00000 0.00000 -0.00000 -0.00000 2.01020 A46 1.96628 -0.00000 0.00000 -0.00000 -0.00000 1.96628 A47 2.19193 0.00000 0.00000 0.00000 0.00000 2.19193 A48 2.12377 -0.00000 0.00000 -0.00000 -0.00000 2.12377 A49 1.94758 -0.00000 0.00000 -0.00000 -0.00000 1.94757 A50 2.10236 0.00000 0.00000 0.00000 0.00000 2.10236 A51 2.23321 -0.00000 0.00000 -0.00000 -0.00000 2.23321 A52 1.99908 0.00000 0.00000 0.00000 0.00000 1.99908 A53 2.09328 0.00000 0.00000 0.00000 0.00000 2.09328 A54 2.19076 -0.00000 0.00000 -0.00000 -0.00000 2.19076 A55 2.12246 -0.00000 0.00000 -0.00000 -0.00000 2.12246 A56 2.08037 0.00000 0.00000 0.00000 0.00000 2.08037 A57 2.08036 0.00000 0.00000 0.00000 0.00000 2.08036 A58 2.10554 0.00000 0.00000 -0.00000 -0.00000 2.10554 A59 2.10442 -0.00000 0.00000 -0.00000 -0.00000 2.10442 A60 2.07321 -0.00000 0.00000 0.00000 0.00000 2.07321 A61 2.08986 -0.00000 0.00000 -0.00000 -0.00000 2.08986 A62 2.10170 0.00000 0.00000 0.00000 0.00000 2.10170 A63 2.09162 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00822 D27 -3.08352 0.00000 0.00000 0.00000 0.00000 -3.08352 D28 -0.01022 -0.00000 0.00000 -0.00000 -0.00000 -0.01022 D29 -3.14069 -0.00000 0.00000 0.00000 0.00000 -3.14069 D30 1.21083 -0.00000 0.00000 -0.00000 -0.00000 1.21083 D31 -0.87924 -0.00000 0.00000 -0.00000 -0.00000 -0.87924 D32 -2.93236 0.00000 0.00000 -0.00000 -0.00000 -2.93236 D33 -2.99446 -0.00000 0.00000 -0.00000 -0.00000 -2.99446 D34 1.19865 0.00000 0.00000 -0.00000 -0.00000 1.19865 D35 -0.85447 0.00000 0.00000 -0.00000 -0.00000 -0.85447 D36 -0.89297 -0.00000 0.00000 -0.00000 -0.00000 -0.89297 D37 -2.98304 0.00000 0.00000 -0.00000 -0.00000 -2.98304 D38 1.24702 0.00000 0.00000 -0.00000 -0.00000 1.24702 D39 -0.07081 0.00000 0.00000 -0.00000 -0.00000 -0.07081 D40 -3.11477 0.00000 0.00000 -0.00000 -0.00000 -3.11477 D41 1.95042 -0.00000 0.00000 -0.00000 -0.00000 1.95042 D42 -1.09354 -0.00000 0.00000 -0.00000 -0.00000 -1.09354 D43 -2.20288 -0.00000 0.00000 -0.00000 -0.00000 -2.20289 D44 1.03634 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0.00000 -3.13603 D63 -3.10264 -0.00000 0.00000 -0.00000 -0.00000 -3.10264 D64 0.10829 -0.00000 0.00000 -0.00000 -0.00000 0.10828 D65 0.10687 -0.00000 0.00000 -0.00000 -0.00000 0.10687 D66 -2.96539 -0.00000 0.00000 -0.00000 -0.00000 -2.96539 D67 -0.04617 0.00000 0.00000 0.00000 0.00000 -0.04617 D68 3.02264 0.00000 0.00000 0.00000 0.00000 3.02264 D69 3.03001 0.00000 0.00000 0.00000 0.00000 3.03001 D70 -0.05150 -0.00000 0.00000 -0.00000 -0.00000 -0.05150 D71 0.09394 0.00000 0.00000 0.00000 0.00000 0.09394 D72 -3.10423 0.00000 0.00000 -0.00000 -0.00000 -3.10423 D73 -3.07043 0.00000 0.00000 0.00000 0.00000 -3.07043 D74 0.01459 0.00000 0.00000 -0.00000 -0.00000 0.01459 D75 0.00762 -0.00000 0.00000 0.00000 0.00000 0.00763 D76 3.13738 -0.00000 0.00000 -0.00000 -0.00000 3.13737 D77 -3.12421 0.00000 0.00000 0.00001 0.00001 -3.12421 D78 0.00554 0.00000 0.00000 0.00000 0.00000 0.00554 D79 -3.06109 0.00000 0.00000 0.00005 0.00005 -3.06104 D80 0.08035 0.00000 0.00000 0.00005 0.00005 0.08040 D81 0.09294 0.00000 0.00000 0.00005 0.00005 0.09299 D82 -3.04881 0.00000 0.00000 0.00005 0.00005 -3.04876 D83 -3.13844 -0.00000 0.00000 0.00000 0.00000 -3.13844 D84 0.01037 0.00000 0.00000 0.00000 0.00000 0.01038 D85 0.00330 -0.00000 0.00000 0.00000 0.00000 0.00331 D86 -3.13107 0.00000 0.00000 0.00001 0.00001 -3.13106 D87 3.13867 -0.00000 0.00000 -0.00000 -0.00000 3.13867 D88 -0.00176 0.00000 0.00000 -0.00000 -0.00000 -0.00176 D89 -0.00307 -0.00000 0.00000 -0.00000 -0.00000 -0.00307 D90 3.13969 0.00000 0.00000 -0.00000 -0.00000 3.13968 D91 -0.00119 0.00000 0.00000 -0.00000 -0.00000 -0.00119 D92 -3.14033 0.00000 0.00000 0.00000 0.00000 -3.14033 D93 3.13331 0.00000 0.00000 -0.00000 -0.00000 3.13330 D94 -0.00583 -0.00000 0.00000 -0.00000 -0.00000 -0.00583 D95 -0.00119 -0.00000 0.00000 -0.00000 -0.00000 -0.00119 D96 3.14154 -0.00000 0.00000 -0.00000 -0.00000 3.14154 D97 3.13796 -0.00000 0.00000 -0.00000 -0.00000 3.13796 D98 -0.00250 -0.00000 0.00000 -0.00000 -0.00000 -0.00250 D99 0.00142 -0.00000 0.00000 0.00000 0.00000 0.00142 D100 -3.14100 -0.00000 0.00000 0.00000 0.00000 -3.14100 D101 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D102 -0.00054 -0.00000 0.00000 -0.00000 -0.00000 -0.00054 D103 0.00073 0.00000 0.00000 0.00000 0.00000 0.00073 D104 3.14114 -0.00000 0.00000 0.00000 0.00000 3.14114 D105 -3.14003 0.00000 0.00000 0.00000 0.00000 -3.14003 D106 0.00038 -0.00000 0.00000 0.00000 0.00000 0.00038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000191 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-7.662343D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230412 5.330083 7.763596 2 9 0 -0.203578 7.355447 1.467813 3 9 0 3.054944 10.102379 4.835544 4 8 0 2.795736 5.892481 5.092399 5 1 0 1.848575 5.713666 5.056485 6 7 0 4.825371 6.250004 1.486283 7 7 0 4.794783 8.246437 2.543004 8 7 0 4.713262 7.233234 3.433531 9 7 0 1.924306 7.702738 8.770838 10 7 0 -0.168175 9.200034 15.905343 11 6 0 4.864257 7.603930 1.395709 12 6 0 4.719663 6.055145 2.783237 13 6 0 4.478085 7.503261 4.826040 14 6 0 2.992690 7.285279 5.184377 15 6 0 2.086297 8.055944 4.170264 16 6 0 1.291248 7.347102 3.270548 17 6 0 0.557318 8.048046 2.330700 18 6 0 0.529611 9.442656 2.312420 19 6 0 1.357729 10.111263 3.179561 20 6 0 2.141008 9.441477 4.067298 21 6 0 2.641612 7.810410 6.510102 22 6 0 2.259314 7.094468 7.629692 23 6 0 1.765541 5.490817 9.380486 24 6 0 1.654978 6.829082 9.751420 25 6 0 1.266451 7.316553 11.080809 26 6 0 1.070494 6.442320 12.152852 27 6 0 0.701272 6.922708 13.394996 28 6 0 0.523252 8.296110 13.582260 29 6 0 0.719679 9.179043 12.516703 30 6 0 1.088473 8.688655 11.278688 31 6 0 0.141666 8.795876 14.864535 32 1 0 4.952244 8.129946 0.460010 33 1 0 4.647774 5.110987 3.294408 34 1 0 1.281007 6.268630 3.235133 35 1 0 -0.185307 9.941279 1.667080 36 1 0 2.660968 8.883475 6.635187 37 1 0 1.585614 4.618595 9.986064 38 1 0 1.211473 5.378272 12.027276 39 1 0 0.551869 6.243781 14.221581 40 1 0 0.581569 10.239926 12.665825 41 1 0 1.242792 9.360571 10.447613 42 1 0 4.763428 8.531811 5.012637 43 1 0 5.075296 6.832084 5.440656 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.047218 0.000000 3 F 5.659342 5.431870 0.000000 4 O 2.787683 4.926842 4.225684 0.000000 5 H 2.760685 4.448072 4.556857 0.964561 0.000000 6 N 6.854540 5.149045 5.403032 4.153469 4.679243 7 N 6.506588 5.189750 3.424514 4.004586 4.627381 8 N 5.341908 5.296630 3.598285 2.868164 3.626223 9 N 2.595714 7.614636 4.745857 4.191341 4.214091 10 N 9.328333 14.554931 11.564738 11.689501 11.572370 11 C 7.256549 5.074435 4.620425 4.568736 5.105754 12 C 5.614807 5.259223 4.833566 3.010014 3.677963 13 C 4.289985 5.763463 2.963248 2.344325 3.189056 14 C 3.325091 4.902439 2.839298 1.409658 1.948159 15 C 4.512551 3.610743 2.359825 2.456462 2.515584 16 C 5.013768 2.341886 3.626484 2.774625 2.483606 17 C 6.301026 1.342844 4.090558 4.157397 3.813998 18 C 7.037137 2.367988 3.630247 5.046518 4.814035 19 C 6.680916 3.600317 2.371265 4.850251 4.806521 20 C 5.529391 4.075037 1.364651 3.751648 3.867891 21 C 2.809333 5.807476 2.868469 2.389997 2.671750 22 C 1.769695 6.640986 4.181844 2.858387 2.949019 23 C 1.690052 8.364489 6.601937 4.428356 4.330536 24 C 2.555302 8.505847 6.069614 4.887231 4.829497 25 C 3.984870 9.724823 7.068441 6.342535 6.261038 26 C 4.674190 10.799403 8.418852 7.288949 7.175985 27 C 6.048751 11.969282 9.429438 8.624458 8.503461 28 C 6.750449 12.172631 9.283163 9.111496 9.006350 29 C 6.299908 11.236364 8.081226 8.380441 8.302897 30 C 4.993987 9.984994 6.883293 7.000251 6.938597 31 C 8.172999 13.478360 10.524961 10.534155 10.421679 32 H 8.281906 5.310180 5.160963 5.578154 6.049691 33 H 5.085792 5.648864 5.461337 2.696952 3.362090 34 H 4.721146 2.551192 4.517277 2.425969 1.986817 35 H 8.016629 2.593563 4.534792 6.083765 5.787699 36 H 3.753036 6.102643 2.208996 3.368145 3.633177 37 H 2.421021 9.124262 7.665421 5.199533 5.056587 38 H 4.384008 10.835767 8.799806 7.132098 7.007875 39 H 6.734829 12.824395 10.452362 9.407461 9.271540 40 H 7.131416 11.590175 8.212783 9.008862 8.943959 41 H 4.942082 9.313931 5.943862 6.566399 6.536906 42 H 4.922907 6.214560 2.327438 3.293059 4.054656 43 H 3.968049 6.627511 3.891377 2.490086 3.436593 6 7 8 9 10 6 N 0.000000 7 N 2.259058 0.000000 8 N 2.184281 1.351394 0.000000 9 N 7.974418 6.879038 6.040327 0.000000 10 N 15.541797 14.286091 13.536721 7.584295 0.000000 11 C 1.357510 1.316787 2.076760 7.940126 15.440285 12 C 1.315764 2.205701 1.345666 6.810282 14.351688 13 C 3.584025 2.421747 1.437812 4.703511 12.133331 14 C 4.255163 3.338894 2.455308 3.765424 11.340038 15 C 4.238832 3.165463 2.849662 4.616955 12.004318 16 C 4.108192 3.689563 3.427784 5.548011 12.853066 17 C 4.707681 4.247415 4.376302 6.592668 13.642740 18 C 5.415633 4.435741 4.862239 6.832544 13.612984 19 C 5.459034 3.961832 4.427997 6.114277 12.849290 20 C 4.904380 3.285439 3.448838 5.019308 12.063578 21 C 5.695825 4.534769 3.753685 2.374247 9.904368 22 C 6.711128 5.799140 4.863011 1.335828 8.877641 23 C 8.500433 7.970001 6.862314 2.299885 7.750567 24 C 8.871257 7.989276 7.030801 1.340654 6.842227 25 C 10.288749 9.284821 8.388581 2.432668 5.374177 26 C 11.309809 10.462998 9.482714 3.708863 4.818763 27 C 12.620545 11.673680 10.743522 4.846349 3.499142 28 C 13.000285 11.836959 11.030983 5.046268 2.586864 29 C 12.128732 10.814383 10.111325 4.202631 3.503085 30 C 10.761162 9.499708 8.763779 2.821340 4.821474 31 C 14.401256 13.182317 12.410043 6.442507 1.158718 32 H 2.145581 2.092183 3.114969 8.855551 16.307118 33 H 2.144345 3.227579 2.127810 6.642721 14.104940 34 H 3.952383 4.091134 3.570741 5.754523 13.085392 35 H 6.226162 5.333013 5.869399 7.741118 14.257555 36 H 6.175032 4.658856 4.145577 2.549081 9.697425 37 H 9.241417 8.880267 7.717137 3.332180 7.687862 38 H 11.177330 10.536503 9.463396 4.063947 5.616823 39 H 13.433193 12.585790 11.605095 5.807128 3.477492 40 H 12.606010 11.144356 10.552077 4.838511 3.483958 41 H 10.139818 8.737320 8.109689 2.454474 5.639452 42 H 4.200672 2.486263 2.045090 4.782474 11.975737 43 H 4.004790 3.236583 2.078591 4.666571 11.941978 11 12 13 14 15 11 C 0.000000 12 C 2.084437 0.000000 13 C 3.453467 2.515639 0.000000 14 C 4.237724 3.203301 1.543477 0.000000 15 C 3.952156 3.586315 2.540896 1.563297 0.000000 16 C 4.043189 3.696032 3.549630 2.561537 1.394291 17 C 4.429579 4.636978 4.679309 3.828358 2.392036 18 C 4.796919 5.408645 5.066556 4.355362 2.792459 19 C 4.665253 5.283159 4.387390 3.831263 2.395129 20 C 4.234389 4.445843 3.129584 2.573406 1.390431 21 C 5.580305 4.613976 2.510585 1.468524 2.417334 22 C 6.775531 5.533682 3.598683 2.560042 3.594720 23 C 8.821789 7.250448 5.670169 4.725814 5.816285 24 C 8.984307 7.651591 5.716976 4.780739 5.730665 25 C 10.335761 9.075545 7.033604 6.144004 6.998176 26 C 11.465518 10.062605 8.149813 7.277710 8.207152 27 C 12.719174 11.380226 9.382343 8.532076 9.396712 28 C 12.955132 11.800452 9.640576 8.811602 9.543922 29 C 11.972260 10.977202 8.722394 7.906701 8.531825 30 C 10.635151 9.606955 7.384531 6.537288 7.205946 31 C 14.322460 13.207097 11.011211 10.203710 10.894793 32 H 1.077018 3.123504 4.436190 5.183913 4.688829 33 H 3.141129 1.076057 2.845640 3.322474 4.000132 34 H 4.243370 3.474787 3.778440 2.786214 2.171969 35 H 5.570902 6.356618 6.137605 5.433727 3.870479 36 H 5.826135 5.203383 2.912030 2.183831 2.662875 37 H 9.667260 7.985402 6.581302 5.669855 6.774184 38 H 11.459782 9.910490 8.188048 7.323570 8.346728 39 H 13.599621 12.175459 10.260490 9.418778 10.327990 40 H 12.341208 11.502250 9.172481 8.397351 8.899918 41 H 9.906450 9.041964 6.746762 5.922046 6.466734 42 H 3.735411 3.332568 1.083584 2.172291 2.846590 43 H 4.123334 2.791412 1.088527 2.146697 3.470712 16 17 18 19 20 16 C 0.000000 17 C 1.383217 0.000000 18 C 2.426819 1.395005 0.000000 19 C 2.766458 2.370251 1.372862 0.000000 20 C 2.396520 2.732307 2.382478 1.360228 0.000000 21 C 3.540176 4.676340 4.974466 4.246739 2.979643 22 C 4.472484 5.646718 6.064590 5.451383 4.267680 23 C 6.403288 7.595967 8.191588 7.743792 6.631640 24 C 6.511708 7.599856 7.964668 7.351898 6.274557 25 C 7.810360 8.809220 9.052507 8.381435 7.380344 26 C 8.930996 9.965760 10.301877 9.698639 8.690058 27 C 10.150499 11.122309 11.366754 10.721611 9.768468 28 C 10.383729 11.254346 11.328014 10.592794 9.719233 29 C 9.443203 10.249887 10.209457 9.405231 8.572134 30 C 8.122265 8.986601 9.015254 8.227525 7.326575 31 C 11.740571 12.563003 12.574753 11.821492 10.999749 32 H 4.681331 4.777191 4.971349 4.923628 4.757698 33 H 4.033242 5.127073 6.056973 5.986681 5.063040 34 H 1.079101 2.123215 3.389754 3.843800 3.391025 35 H 3.388375 2.139210 1.084526 2.167361 3.379733 36 H 3.944284 4.863322 4.851978 3.891947 2.678764 37 H 7.254623 8.451220 9.125323 8.749276 7.655092 38 H 8.975686 10.078651 10.552847 10.035172 8.985261 39 H 11.031279 12.026989 12.331319 11.727448 10.763832 40 H 9.856131 10.565025 10.384187 9.518834 8.775194 41 H 7.454305 8.250871 8.166806 7.307621 6.443737 42 H 4.061335 5.011804 5.103530 4.177753 2.932276 43 H 4.392451 5.618052 6.104441 5.448474 4.159938 21 22 23 24 25 21 C 0.000000 22 C 1.382826 0.000000 23 C 3.793036 2.425034 0.000000 24 C 3.527406 2.222022 1.393115 0.000000 25 C 4.798575 3.597958 2.544307 1.468283 0.000000 26 C 6.015040 4.722030 3.012384 2.501616 1.397126 27 C 7.207961 5.974590 4.393093 3.767488 2.414540 28 C 7.398565 6.315926 5.202677 4.255386 2.787317 29 C 6.453390 5.531619 4.953049 3.747518 2.414461 30 C 5.091460 4.150599 3.779915 2.472142 1.397675 31 C 8.775957 7.728012 6.605692 5.683514 4.215462 32 H 6.484191 7.728417 9.833361 9.944572 11.271559 33 H 4.653198 5.332319 6.744768 7.321317 8.770741 34 H 3.867008 4.577253 6.213303 6.551027 7.915364 35 H 5.998912 7.045087 9.116417 8.856013 9.880034 36 H 1.080505 2.085884 4.455175 3.865676 4.915635 37 H 4.835817 3.483720 1.076972 2.223988 2.929046 38 H 6.196758 4.835498 2.706502 2.735154 2.157721 39 H 8.141760 6.862364 5.047390 4.641311 3.394985 40 H 6.931036 6.170201 5.894852 4.613006 3.395210 41 H 4.456870 3.756224 4.048088 2.657633 2.139977 42 H 2.695353 3.896861 6.108444 5.917585 7.108334 43 H 2.832605 3.576377 5.317493 5.502842 6.823000 26 27 28 29 30 26 C 0.000000 27 C 1.382035 0.000000 28 C 2.404001 1.397495 0.000000 29 C 2.783004 2.421319 1.397700 0.000000 30 C 2.410499 2.783389 2.404165 1.381727 0.000000 31 C 3.708796 2.445703 1.428147 2.448107 3.710288 32 H 12.435378 13.669018 13.850524 12.821039 11.501507 33 H 9.645797 10.994503 11.532415 10.818028 9.445478 34 H 8.921894 10.197388 10.571088 9.743363 8.401926 35 H 11.125249 12.142562 12.049072 10.913951 9.776226 36 H 6.239669 7.306164 7.292232 6.200660 4.906403 37 H 2.878592 4.208541 5.252177 5.286934 4.299234 38 H 1.080668 2.125146 3.377189 3.863582 3.396197 39 H 2.141969 1.080049 2.149792 3.398608 3.863415 40 H 3.863159 3.398522 2.149807 1.080178 2.141855 41 H 3.384334 3.863093 3.387746 2.141900 1.079801 42 H 8.305806 9.452739 9.564157 8.548791 7.265899 43 H 7.825850 9.078095 9.441937 8.634237 7.309187 31 32 33 34 35 31 C 0.000000 32 H 15.201166 0.000000 33 H 12.951882 4.152184 0.000000 34 H 11.955252 4.964250 3.560726 0.000000 35 H 13.251100 5.579640 7.024144 4.254083 0.000000 36 H 8.606783 6.629522 5.416629 4.505782 5.822570 37 H 6.582867 10.696237 7.375468 6.956326 10.033575 38 H 4.568867 12.464619 9.388428 8.837384 11.406388 39 H 2.663615 14.570578 11.724452 11.010645 13.108410 40 H 2.667043 13.135324 11.430814 10.256625 11.029492 41 H 4.586999 10.725049 8.990061 7.847383 8.914844 42 H 10.885326 4.574227 3.829846 4.517606 6.137535 43 H 10.816962 5.148439 2.784121 4.424753 7.181986 36 37 38 39 40 36 H 0.000000 37 H 5.529373 0.000000 38 H 6.592580 2.209896 0.000000 39 H 8.304797 4.652899 2.449318 0.000000 40 H 6.521691 6.307820 4.943704 4.288407 0.000000 41 H 4.095538 4.776703 4.284276 4.943136 2.476075 42 H 2.678932 7.081436 8.471503 10.381569 8.886895 43 H 3.385866 6.143137 7.773433 9.895056 9.165699 41 42 43 41 H 0.000000 42 H 6.528452 0.000000 43 H 6.793449 1.780319 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3366379 0.0584630 0.0557306 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.4821636301 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.4469176502 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-47478.chk" B after Tr= -0.000044 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= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1332. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2640 615. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2649. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3167 986. Error on total polarization charges = 0.00602 SCF Done: E(RPW6B95D3) = -1756.79213802 A.U. after 5 cycles NFock= 5 Conv=0.83D-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 -0.000000587 -0.000000086 -0.000000186 2 9 -0.000000980 0.000001123 0.000000384 3 9 0.000000508 -0.000000143 0.000000045 4 8 -0.000000852 -0.000000087 -0.000000162 5 1 -0.000000924 0.000000206 -0.000000040 6 7 -0.000001434 -0.000000467 -0.000000574 7 7 -0.000000541 -0.000000562 -0.000000420 8 7 -0.000000737 -0.000000571 -0.000000468 9 7 0.000000363 -0.000000012 0.000000004 10 7 0.000002024 0.000000133 0.000000501 11 6 -0.000000839 -0.000000459 -0.000000439 12 6 -0.000001088 -0.000000528 -0.000000516 13 6 -0.000000430 -0.000000603 -0.000000387 14 6 -0.000000374 -0.000000060 -0.000000202 15 6 -0.000000299 0.000000141 0.000000096 16 6 -0.000000654 0.000000553 0.000000132 17 6 -0.000000625 0.000000892 0.000000294 18 6 -0.000000161 0.000000849 0.000000457 19 6 0.000000112 0.000000448 0.000000218 20 6 0.000000053 0.000000174 0.000000110 21 6 0.000000004 -0.000000163 -0.000000147 22 6 -0.000000061 -0.000000085 0.000000029 23 6 -0.000000219 -0.000000056 -0.000000125 24 6 0.000000229 -0.000000050 0.000000078 25 6 0.000000602 0.000000005 0.000000135 26 6 0.000000523 -0.000000018 0.000000076 27 6 0.000000852 0.000000058 0.000000217 28 6 0.000001343 0.000000066 0.000000332 29 6 0.000001452 0.000000085 0.000000395 30 6 0.000001098 0.000000027 0.000000239 31 6 0.000001731 0.000000088 0.000000405 32 1 -0.000000918 -0.000000452 -0.000000436 33 1 -0.000001388 -0.000000546 -0.000000582 34 1 -0.000001044 0.000000528 0.000000061 35 1 -0.000000119 0.000001080 0.000000575 36 1 0.000000354 -0.000000117 0.000000011 37 1 -0.000000421 -0.000000035 -0.000000106 38 1 0.000000149 -0.000000051 0.000000009 39 1 0.000000796 0.000000010 0.000000179 40 1 0.000001818 0.000000116 0.000000446 41 1 0.000001170 0.000000064 0.000000267 42 1 -0.000000018 -0.000000670 -0.000000374 43 1 -0.000000468 -0.000000827 -0.000000530 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002024 RMS 0.000000594 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000115 RMS 0.000000028 Search for a local minimum. Step number 201 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 201 DE= 2.27D-12 DEPred=-7.66D-12 R=-2.97D-01 Trust test=-2.97D-01 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= 0 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 Eigenvalues --- 0.00118 0.00374 0.00562 0.00670 0.01092 Eigenvalues --- 0.01192 0.01448 0.01524 0.01620 0.01842 Eigenvalues --- 0.01854 0.01887 0.01987 0.02093 0.02122 Eigenvalues --- 0.02124 0.02156 0.02182 0.02189 0.02216 Eigenvalues --- 0.02229 0.02235 0.02254 0.02260 0.02309 Eigenvalues --- 0.02316 0.02379 0.02430 0.02508 0.02523 Eigenvalues --- 0.02589 0.03442 0.04340 0.05220 0.05444 Eigenvalues --- 0.05612 0.06220 0.06337 0.07063 0.07480 Eigenvalues --- 0.08066 0.08121 0.09301 0.12795 0.13340 Eigenvalues --- 0.15384 0.15740 0.15838 0.15917 0.15987 Eigenvalues --- 0.16002 0.16007 0.16011 0.16043 0.16127 Eigenvalues --- 0.16250 0.16658 0.19948 0.21680 0.22053 Eigenvalues --- 0.22840 0.23067 0.23343 0.23425 0.23656 Eigenvalues --- 0.23944 0.24360 0.24790 0.24909 0.24939 Eigenvalues --- 0.25208 0.25849 0.25875 0.26305 0.26692 Eigenvalues --- 0.27597 0.31336 0.33003 0.34352 0.34673 Eigenvalues --- 0.34937 0.35396 0.35500 0.35800 0.35862 Eigenvalues --- 0.35884 0.35951 0.35999 0.36098 0.36286 Eigenvalues --- 0.36454 0.36566 0.37041 0.38380 0.39857 Eigenvalues --- 0.40607 0.41202 0.41747 0.42306 0.43012 Eigenvalues --- 0.43751 0.44637 0.45067 0.46122 0.46270 Eigenvalues --- 0.46810 0.47257 0.47452 0.47828 0.49460 Eigenvalues --- 0.49959 0.51695 0.52344 0.52817 0.53536 Eigenvalues --- 0.53623 0.54434 0.54755 0.56347 0.57064 Eigenvalues --- 0.60987 0.67491 1.28703 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 201 200 199 198 197 196 195 194 193 192 RFO step: Lambda=-1.09100148D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.17850229D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003059 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34424 -0.00000 0.00000 -0.00000 -0.00000 3.34424 R2 3.19374 -0.00000 0.00000 -0.00000 -0.00000 3.19374 R3 2.53761 -0.00000 0.00000 -0.00000 -0.00000 2.53761 R4 2.57882 0.00000 0.00000 0.00000 0.00000 2.57882 R5 1.82276 0.00000 0.00000 0.00000 0.00000 1.82276 R6 2.66387 0.00000 0.00000 0.00000 0.00000 2.66387 R7 2.56532 -0.00000 0.00000 0.00000 0.00000 2.56532 R8 2.48643 0.00000 0.00000 0.00000 0.00000 2.48643 R9 2.55376 0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48837 -0.00000 0.00000 -0.00000 -0.00000 2.48837 R11 2.54294 -0.00000 0.00000 -0.00000 -0.00000 2.54294 R12 2.71707 0.00000 0.00000 0.00000 0.00000 2.71707 R13 2.52435 -0.00000 0.00000 -0.00000 -0.00000 2.52435 R14 2.53347 0.00000 0.00000 0.00000 0.00000 2.53347 R15 2.18966 0.00000 0.00000 0.00000 0.00000 2.18966 R16 2.03527 0.00000 0.00000 0.00000 0.00000 2.03527 R17 2.03345 0.00000 0.00000 0.00000 0.00000 2.03345 R18 2.91675 0.00000 0.00000 -0.00000 -0.00000 2.91675 R19 2.04768 0.00000 0.00000 0.00000 0.00000 2.04768 R20 2.05702 0.00000 0.00000 0.00000 0.00000 2.05702 R21 2.95420 -0.00000 0.00000 -0.00000 -0.00000 2.95420 R22 2.77511 -0.00000 0.00000 -0.00000 -0.00000 2.77511 R23 2.63483 -0.00000 0.00000 0.00000 0.00000 2.63483 R24 2.62753 -0.00000 0.00000 0.00000 0.00000 2.62753 R25 2.61390 0.00000 0.00000 -0.00000 -0.00000 2.61390 R26 2.03921 0.00000 0.00000 0.00000 0.00000 2.03921 R27 2.63618 -0.00000 0.00000 -0.00000 -0.00000 2.63618 R28 2.59433 -0.00000 0.00000 -0.00000 -0.00000 2.59433 R29 2.04946 -0.00000 0.00000 -0.00000 -0.00000 2.04946 R30 2.57046 0.00000 0.00000 -0.00000 -0.00000 2.57046 R31 2.61316 0.00000 0.00000 0.00000 0.00000 2.61316 R32 2.04186 0.00000 0.00000 0.00000 0.00000 2.04186 R33 2.63261 0.00000 0.00000 0.00000 0.00000 2.63261 R34 2.03518 0.00000 0.00000 0.00000 0.00000 2.03518 R35 2.77465 0.00000 0.00000 0.00000 0.00000 2.77465 R36 2.64018 -0.00000 0.00000 0.00000 0.00000 2.64018 R37 2.64122 0.00000 0.00000 0.00000 0.00000 2.64122 R38 2.61167 0.00000 0.00000 0.00000 0.00000 2.61167 R39 2.04217 0.00000 0.00000 -0.00000 -0.00000 2.04217 R40 2.64088 -0.00000 0.00000 -0.00000 -0.00000 2.64088 R41 2.04100 0.00000 0.00000 0.00000 0.00000 2.04100 R42 2.64127 -0.00000 0.00000 -0.00000 -0.00000 2.64127 R43 2.69881 -0.00000 0.00000 -0.00000 -0.00000 2.69881 R44 2.61109 0.00000 0.00000 0.00000 0.00000 2.61109 R45 2.04124 0.00000 0.00000 0.00000 0.00000 2.04124 R46 2.04053 0.00000 0.00000 -0.00000 -0.00000 2.04053 A1 1.55286 -0.00000 0.00000 -0.00000 -0.00000 1.55286 A2 1.89948 0.00000 0.00000 0.00000 0.00000 1.89948 A3 1.78828 0.00000 0.00000 -0.00000 -0.00000 1.78828 A4 1.78391 0.00000 0.00000 0.00000 0.00000 1.78391 A5 1.91521 -0.00000 0.00000 -0.00000 -0.00000 1.91521 A6 2.10281 -0.00000 0.00000 -0.00000 -0.00000 2.10281 A7 2.25650 0.00000 0.00000 0.00000 0.00000 2.25650 A8 1.95894 -0.00000 0.00000 0.00000 0.00000 1.95894 A9 2.01197 -0.00000 0.00000 -0.00000 -0.00000 2.01197 A10 2.15007 -0.00000 0.00000 -0.00000 -0.00000 2.15007 A11 2.12112 0.00000 0.00000 0.00000 0.00000 2.12112 A12 1.92524 0.00000 0.00000 0.00000 0.00000 1.92524 A13 2.21875 0.00000 0.00000 0.00000 0.00000 2.21875 A14 2.13919 -0.00000 0.00000 -0.00000 -0.00000 2.13919 A15 1.93450 0.00000 0.00000 0.00000 0.00000 1.93450 A16 1.87756 -0.00000 0.00000 -0.00000 -0.00000 1.87756 A17 1.91910 -0.00000 0.00000 0.00000 0.00000 1.91910 A18 1.92570 -0.00000 0.00000 -0.00000 -0.00000 1.92570 A19 1.88581 -0.00000 0.00000 0.00000 0.00000 1.88581 A20 1.92151 0.00000 0.00000 -0.00000 -0.00000 1.92151 A21 1.83263 0.00000 0.00000 0.00000 0.00000 1.83263 A22 1.94308 0.00000 0.00000 0.00000 0.00000 1.94308 A23 1.95931 -0.00000 0.00000 -0.00000 -0.00000 1.95931 A24 1.91532 -0.00000 0.00000 0.00000 0.00000 1.91532 A25 1.97051 0.00000 0.00000 0.00000 0.00000 1.97051 A26 1.84494 0.00000 0.00000 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2.01020 0.00000 0.00000 0.00000 0.00000 2.01020 A46 1.96628 0.00000 0.00000 0.00000 0.00000 1.96628 A47 2.19193 -0.00000 0.00000 -0.00000 -0.00000 2.19193 A48 2.12377 0.00000 0.00000 0.00000 0.00000 2.12377 A49 1.94757 0.00000 0.00000 0.00000 0.00000 1.94758 A50 2.10236 -0.00000 0.00000 -0.00000 -0.00000 2.10236 A51 2.23321 0.00000 0.00000 0.00000 0.00000 2.23321 A52 1.99908 -0.00000 0.00000 -0.00000 -0.00000 1.99908 A53 2.09328 -0.00000 0.00000 -0.00000 -0.00000 2.09328 A54 2.19076 0.00000 0.00000 0.00000 0.00000 2.19076 A55 2.12246 0.00000 0.00000 0.00000 0.00000 2.12246 A56 2.08037 -0.00000 0.00000 -0.00000 -0.00000 2.08037 A57 2.08036 -0.00000 0.00000 -0.00000 -0.00000 2.08036 A58 2.10554 -0.00000 0.00000 0.00000 0.00000 2.10554 A59 2.10442 0.00000 0.00000 0.00000 0.00000 2.10442 A60 2.07321 0.00000 0.00000 -0.00000 -0.00000 2.07321 A61 2.08986 0.00000 0.00000 0.00000 0.00000 2.08986 A62 2.10170 -0.00000 0.00000 -0.00000 -0.00000 2.10170 A63 2.09162 -0.00000 0.00000 0.00000 0.00000 2.09162 A64 2.09527 0.00000 0.00000 -0.00000 -0.00000 2.09527 A65 2.09238 -0.00000 0.00000 0.00000 0.00000 2.09238 A66 2.09554 -0.00000 0.00000 0.00000 0.00000 2.09554 A67 2.09022 -0.00000 0.00000 0.00000 0.00000 2.09022 A68 2.09117 0.00000 0.00000 0.00000 0.00000 2.09117 A69 2.10179 -0.00000 0.00000 -0.00000 -0.00000 2.10179 A70 2.10512 -0.00000 0.00000 0.00000 0.00000 2.10512 A71 2.07568 0.00000 0.00000 -0.00000 -0.00000 2.07568 A72 2.10239 -0.00000 0.00000 -0.00000 -0.00000 2.10239 A73 3.14039 0.00000 0.00000 0.00000 0.00000 3.14039 A74 3.14133 -0.00000 0.00000 0.00000 0.00000 3.14133 D1 -0.00331 0.00000 0.00000 0.00000 0.00000 -0.00331 D2 3.08612 0.00000 0.00000 0.00000 0.00000 3.08612 D3 -0.00231 -0.00000 0.00000 0.00000 0.00000 -0.00231 D4 3.13036 -0.00000 0.00000 0.00000 0.00000 3.13036 D5 -2.86311 -0.00000 0.00000 -0.00000 -0.00000 -2.86312 D6 -0.79163 -0.00000 0.00000 -0.00000 -0.00000 -0.79163 D7 1.27286 -0.00000 0.00000 -0.00000 -0.00000 1.27285 D8 0.00409 -0.00000 0.00000 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0.00822 D27 -3.08352 -0.00000 0.00000 -0.00000 -0.00000 -3.08352 D28 -0.01022 0.00000 0.00000 0.00000 0.00000 -0.01022 D29 -3.14069 0.00000 0.00000 -0.00000 -0.00000 -3.14069 D30 1.21083 0.00000 0.00000 0.00000 0.00000 1.21083 D31 -0.87924 0.00000 0.00000 0.00000 0.00000 -0.87924 D32 -2.93236 -0.00000 0.00000 0.00000 0.00000 -2.93236 D33 -2.99446 0.00000 0.00000 0.00000 0.00000 -2.99446 D34 1.19865 -0.00000 0.00000 0.00000 0.00000 1.19865 D35 -0.85447 -0.00000 0.00000 0.00000 0.00000 -0.85447 D36 -0.89297 0.00000 0.00000 0.00000 0.00000 -0.89297 D37 -2.98304 -0.00000 0.00000 0.00000 0.00000 -2.98304 D38 1.24702 -0.00000 0.00000 0.00000 0.00000 1.24702 D39 -0.07081 -0.00000 0.00000 0.00000 0.00000 -0.07081 D40 -3.11477 -0.00000 0.00000 0.00000 0.00000 -3.11477 D41 1.95042 0.00000 0.00000 0.00000 0.00000 1.95042 D42 -1.09354 0.00000 0.00000 0.00000 0.00000 -1.09354 D43 -2.20289 0.00000 0.00000 0.00000 0.00000 -2.20288 D44 1.03634 0.00000 0.00000 0.00000 0.00000 1.03634 D45 0.08882 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0.00000 0.00000 0.00000 -3.10264 D64 0.10828 0.00000 0.00000 0.00000 0.00000 0.10829 D65 0.10687 0.00000 0.00000 0.00000 0.00000 0.10687 D66 -2.96539 0.00000 0.00000 0.00000 0.00000 -2.96539 D67 -0.04617 -0.00000 0.00000 -0.00000 -0.00000 -0.04617 D68 3.02264 -0.00000 0.00000 -0.00000 -0.00000 3.02264 D69 3.03001 -0.00000 0.00000 -0.00000 -0.00000 3.03001 D70 -0.05150 0.00000 0.00000 0.00000 0.00000 -0.05150 D71 0.09394 -0.00000 0.00000 -0.00000 -0.00000 0.09394 D72 -3.10423 -0.00000 0.00000 0.00000 0.00000 -3.10423 D73 -3.07043 -0.00000 0.00000 -0.00000 -0.00000 -3.07043 D74 0.01459 -0.00000 0.00000 0.00000 0.00000 0.01459 D75 0.00763 0.00000 0.00000 -0.00000 -0.00000 0.00762 D76 3.13737 0.00000 0.00000 0.00000 0.00000 3.13738 D77 -3.12421 -0.00000 0.00000 -0.00001 -0.00001 -3.12421 D78 0.00554 -0.00000 0.00000 -0.00000 -0.00000 0.00554 D79 -3.06104 -0.00000 0.00000 -0.00005 -0.00005 -3.06109 D80 0.08040 -0.00000 0.00000 -0.00005 -0.00005 0.08035 D81 0.09299 -0.00000 0.00000 -0.00005 -0.00005 0.09294 D82 -3.04876 -0.00000 0.00000 -0.00005 -0.00005 -3.04881 D83 -3.13844 0.00000 0.00000 -0.00000 -0.00000 -3.13844 D84 0.01038 -0.00000 0.00000 -0.00000 -0.00000 0.01037 D85 0.00331 0.00000 0.00000 -0.00000 -0.00000 0.00330 D86 -3.13106 -0.00000 0.00000 -0.00001 -0.00001 -3.13107 D87 3.13867 0.00000 0.00000 0.00000 0.00000 3.13867 D88 -0.00176 -0.00000 0.00000 0.00000 0.00000 -0.00176 D89 -0.00307 0.00000 0.00000 0.00000 0.00000 -0.00307 D90 3.13968 -0.00000 0.00000 0.00000 0.00000 3.13969 D91 -0.00119 -0.00000 0.00000 0.00000 0.00000 -0.00119 D92 -3.14033 -0.00000 0.00000 -0.00000 -0.00000 -3.14033 D93 3.13330 -0.00000 0.00000 0.00000 0.00000 3.13331 D94 -0.00583 0.00000 0.00000 0.00000 0.00000 -0.00583 D95 -0.00119 0.00000 0.00000 0.00000 0.00000 -0.00119 D96 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 D97 3.13796 0.00000 0.00000 0.00000 0.00000 3.13796 D98 -0.00250 0.00000 0.00000 0.00000 0.00000 -0.00250 D99 0.00142 0.00000 0.00000 -0.00000 -0.00000 0.00142 D100 -3.14100 0.00000 0.00000 -0.00000 -0.00000 -3.14100 D101 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D102 -0.00054 0.00000 0.00000 0.00000 0.00000 -0.00054 D103 0.00073 -0.00000 0.00000 -0.00000 -0.00000 0.00073 D104 3.14114 0.00000 0.00000 -0.00000 -0.00000 3.14114 D105 -3.14003 -0.00000 0.00000 -0.00000 -0.00000 -3.14003 D106 0.00038 0.00000 0.00000 -0.00000 -0.00000 0.00038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000187 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-7.318312D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230427 5.330084 7.763598 2 9 0 -0.203583 7.355422 1.467821 3 9 0 3.054930 10.102380 4.835538 4 8 0 2.795749 5.892482 5.092402 5 1 0 1.848589 5.713659 5.056493 6 7 0 4.825377 6.250016 1.486281 7 7 0 4.794777 8.246450 2.543001 8 7 0 4.713263 7.233246 3.433529 9 7 0 1.924307 7.702738 8.770838 10 7 0 -0.168176 9.200037 15.905340 11 6 0 4.864255 7.603943 1.395707 12 6 0 4.719673 6.055157 2.783236 13 6 0 4.478087 7.503272 4.826038 14 6 0 2.992694 7.285281 5.184378 15 6 0 2.086293 8.055937 4.170265 16 6 0 1.291247 7.347089 3.270552 17 6 0 0.557311 8.048027 2.330704 18 6 0 0.529594 9.442637 2.312422 19 6 0 1.357711 10.111251 3.179560 20 6 0 2.140996 9.441471 4.067297 21 6 0 2.641613 7.810412 6.510102 22 6 0 2.259320 7.094469 7.629693 23 6 0 1.765553 5.490817 9.380488 24 6 0 1.654981 6.829082 9.751420 25 6 0 1.266452 7.316553 11.080808 26 6 0 1.070441 6.442315 12.152838 27 6 0 0.701217 6.922704 13.394981 28 6 0 0.523251 8.296112 13.582258 29 6 0 0.719732 9.179049 12.516715 30 6 0 1.088526 8.688660 11.278700 31 6 0 0.141664 8.795879 14.864533 32 1 0 4.952237 8.129958 0.460007 33 1 0 4.647790 5.110999 3.294407 34 1 0 1.281012 6.268618 3.235139 35 1 0 -0.185330 9.941255 1.667084 36 1 0 2.660963 8.883477 6.635185 37 1 0 1.585636 4.618593 9.986066 38 1 0 1.211374 5.378262 12.027252 39 1 0 0.551772 6.243774 14.221556 40 1 0 0.581663 10.239936 12.665847 41 1 0 1.242885 9.360578 10.447635 42 1 0 4.763423 8.531825 5.012633 43 1 0 5.075303 6.832100 5.440654 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.047213 0.000000 3 F 5.659342 5.431869 0.000000 4 O 2.787681 4.926843 4.225683 0.000000 5 H 2.760679 4.448074 4.556858 0.964561 0.000000 6 N 6.854541 5.149049 5.403028 4.153472 4.679247 7 N 6.506589 5.189754 3.424510 4.004588 4.627385 8 N 5.341909 5.296632 3.598281 2.868165 3.626226 9 N 2.595714 7.614631 4.745859 4.191340 4.214087 10 N 9.328334 14.554925 11.564738 11.689500 11.572367 11 C 7.256550 5.074441 4.620421 4.568739 5.105759 12 C 5.614809 5.259226 4.833563 3.010016 3.677967 13 C 4.289986 5.763464 2.963246 2.344325 3.189057 14 C 3.325090 4.902439 2.839298 1.409658 1.948160 15 C 4.512548 3.610743 2.359825 2.456462 2.515585 16 C 5.013764 2.341886 3.626484 2.774625 2.483608 17 C 6.301021 1.342844 4.090558 4.157398 3.814000 18 C 7.037133 2.367988 3.630247 5.046519 4.814037 19 C 6.680913 3.600317 2.371265 4.850251 4.806522 20 C 5.529389 4.075037 1.364651 3.751648 3.867892 21 C 2.809333 5.807474 2.868469 2.389997 2.671748 22 C 1.769695 6.640983 4.181845 2.858386 2.949016 23 C 1.690052 8.364482 6.601937 4.428354 4.330529 24 C 2.555302 8.505840 6.069616 4.887230 4.829492 25 C 3.984870 9.724816 7.068443 6.342534 6.261032 26 C 4.674191 10.799375 8.418857 7.288948 7.175972 27 C 6.048752 11.969255 9.429442 8.624456 8.503449 28 C 6.750451 12.172624 9.283163 9.111495 9.006345 29 C 6.299909 11.236378 8.081223 8.380441 8.302900 30 C 4.993988 9.985010 6.883291 7.000250 6.938601 31 C 8.173001 13.478353 10.524961 10.534154 10.421675 32 H 8.281907 5.310186 5.160959 5.578157 6.049696 33 H 5.085794 5.648865 5.461335 2.696953 3.362093 34 H 4.721141 2.551192 4.517277 2.425970 1.986819 35 H 8.016624 2.593563 4.534792 6.083765 5.787701 36 H 3.753036 6.102642 2.208997 3.368145 3.633176 37 H 2.421020 9.124255 7.665421 5.199530 5.056580 38 H 4.384009 10.835721 8.799815 7.132097 7.007854 39 H 6.734830 12.824355 10.452367 9.407459 9.271523 40 H 7.131417 11.590204 8.212777 9.008862 8.943967 41 H 4.942083 9.313967 5.943855 6.566399 6.536919 42 H 4.922908 6.214561 2.327435 3.293059 4.054656 43 H 3.968052 6.627511 3.891376 2.490086 3.436593 6 7 8 9 10 6 N 0.000000 7 N 2.259058 0.000000 8 N 2.184281 1.351394 0.000000 9 N 7.974420 6.879038 6.040328 0.000000 10 N 15.541797 14.286089 13.536721 7.584294 0.000000 11 C 1.357510 1.316787 2.076760 7.940127 15.440284 12 C 1.315764 2.205701 1.345665 6.810284 14.351689 13 C 3.584025 2.421747 1.437812 4.703512 12.133331 14 C 4.255164 3.338895 2.455308 3.765424 11.340037 15 C 4.238833 3.165465 2.849662 4.616953 12.004315 16 C 4.108195 3.689566 3.427785 5.548008 12.853062 17 C 4.707684 4.247418 4.376303 6.592664 13.642734 18 C 5.415634 4.435743 4.862240 6.832540 13.612978 19 C 5.459033 3.961832 4.427996 6.114275 12.849286 20 C 4.904378 3.285438 3.448837 5.019307 12.063575 21 C 5.695826 4.534769 3.753685 2.374247 9.904367 22 C 6.711129 5.799141 4.863012 1.335828 8.877640 23 C 8.500435 7.970002 6.862316 2.299885 7.750569 24 C 8.871259 7.989277 7.030802 1.340654 6.842227 25 C 10.288751 9.284822 8.388583 2.432668 5.374178 26 C 11.309817 10.463008 9.482725 3.708865 4.818763 27 C 12.620552 11.673688 10.743532 4.846350 3.499142 28 C 13.000287 11.836959 11.030983 5.046268 2.586864 29 C 12.128727 10.814374 10.111316 4.202629 3.503085 30 C 10.761157 9.499699 8.763770 2.821337 4.821474 31 C 14.401256 13.182316 12.410043 6.442506 1.158718 32 H 2.145581 2.092183 3.114969 8.855551 16.307116 33 H 2.144345 3.227579 2.127810 6.642723 14.104943 34 H 3.952388 4.091139 3.570744 5.754519 13.085387 35 H 6.226164 5.333016 5.869399 7.741113 14.257547 36 H 6.175032 4.658856 4.145576 2.549082 9.697423 37 H 9.241418 8.880267 7.717137 3.332180 7.687867 38 H 11.177345 10.536522 9.463417 4.063951 5.616822 39 H 13.433203 12.585803 11.605111 5.807130 3.477492 40 H 12.606001 11.144340 10.552061 4.838508 3.483958 41 H 10.139808 8.737302 8.109670 2.454469 5.639452 42 H 4.200672 2.486263 2.045090 4.782475 11.975736 43 H 4.004790 3.236583 2.078591 4.666573 11.941979 11 12 13 14 15 11 C 0.000000 12 C 2.084437 0.000000 13 C 3.453467 2.515640 0.000000 14 C 4.237725 3.203302 1.543477 0.000000 15 C 3.952157 3.586316 2.540896 1.563297 0.000000 16 C 4.043193 3.696034 3.549630 2.561537 1.394291 17 C 4.429583 4.636979 4.679309 3.828358 2.392036 18 C 4.796921 5.408646 5.066556 4.355362 2.792459 19 C 4.665253 5.283158 4.387390 3.831263 2.395129 20 C 4.234388 4.445841 3.129584 2.573405 1.390431 21 C 5.580305 4.613976 2.510586 1.468524 2.417332 22 C 6.775532 5.533683 3.598684 2.560042 3.594718 23 C 8.821790 7.250451 5.670170 4.725814 5.816282 24 C 8.984308 7.651593 5.716979 4.780739 5.730662 25 C 10.335762 9.075547 7.033606 6.144003 6.998173 26 C 11.465526 10.062615 8.149827 7.277712 8.207143 27 C 12.719181 11.380236 9.382355 8.532077 9.396704 28 C 12.955132 11.800454 9.640576 8.811602 9.543919 29 C 11.972253 10.977196 8.722383 7.906698 8.531828 30 C 10.635145 9.606949 7.384518 6.537285 7.205950 31 C 14.322460 13.207098 11.011211 10.203709 10.894790 32 H 1.077018 3.123504 4.436190 5.183915 4.688831 33 H 3.141129 1.076057 2.845640 3.322474 4.000132 34 H 4.243376 3.474790 3.778441 2.786214 2.171969 35 H 5.570905 6.356619 6.137605 5.433727 3.870479 36 H 5.826135 5.203383 2.912030 2.183832 2.662874 37 H 9.667261 7.985403 6.581302 5.669854 6.774181 38 H 11.459797 9.910509 8.188075 7.323575 8.346716 39 H 13.599632 12.175473 10.260509 9.418780 10.327978 40 H 12.341196 11.502239 9.172462 8.397347 8.899925 41 H 9.906437 9.041951 6.746738 5.922041 6.466745 42 H 3.735410 3.332568 1.083584 2.172291 2.846590 43 H 4.123334 2.791413 1.088527 2.146697 3.470712 16 17 18 19 20 16 C 0.000000 17 C 1.383217 0.000000 18 C 2.426819 1.395005 0.000000 19 C 2.766458 2.370251 1.372861 0.000000 20 C 2.396520 2.732306 2.382478 1.360228 0.000000 21 C 3.540175 4.676338 4.974464 4.246737 2.979642 22 C 4.472481 5.646715 6.064586 5.451381 4.267679 23 C 6.403282 7.595961 8.191583 7.743788 6.631638 24 C 6.511703 7.599850 7.964663 7.351894 6.274555 25 C 7.810355 8.809214 9.052501 8.381431 7.380342 26 C 8.930978 9.965737 10.301855 9.698626 8.690052 27 C 10.150483 11.122288 11.366733 10.721598 9.768462 28 C 10.383725 11.254340 11.328008 10.592790 9.719230 29 C 9.443211 10.249897 10.209467 9.405237 8.572136 30 C 8.122274 8.986614 9.015266 8.227533 7.326579 31 C 11.740567 12.562997 12.574747 11.821487 10.999746 32 H 4.681335 4.777196 4.971352 4.923628 4.757697 33 H 4.033243 5.127073 6.056973 5.986680 5.063039 34 H 1.079101 2.123215 3.389754 3.843800 3.391025 35 H 3.388375 2.139210 1.084526 2.167361 3.379733 36 H 3.944283 4.863321 4.851976 3.891946 2.678764 37 H 7.254618 8.451214 9.125318 8.749272 7.655090 38 H 8.975659 10.078615 10.552814 10.035151 8.985252 39 H 11.031256 12.026957 12.331288 11.727429 10.763823 40 H 9.856147 10.565047 10.384209 9.518847 8.775200 41 H 7.454327 8.250901 8.166835 7.307641 6.443746 42 H 4.061336 5.011805 5.103531 4.177753 2.932276 43 H 4.392452 5.618053 6.104441 5.448474 4.159938 21 22 23 24 25 21 C 0.000000 22 C 1.382826 0.000000 23 C 3.793035 2.425034 0.000000 24 C 3.527406 2.222022 1.393115 0.000000 25 C 4.798575 3.597958 2.544308 1.468283 0.000000 26 C 6.015043 4.722031 3.012384 2.501616 1.397126 27 C 7.207963 5.974591 4.393094 3.767489 2.414540 28 C 7.398565 6.315926 5.202679 4.255386 2.787317 29 C 6.453386 5.531617 4.953051 3.747518 2.414461 30 C 5.091457 4.150597 3.779917 2.472142 1.397675 31 C 8.775956 7.728012 6.605694 5.683515 4.215462 32 H 6.484191 7.728418 9.833362 9.944573 11.271560 33 H 4.653199 5.332321 6.744770 7.321320 8.770744 34 H 3.867007 4.577250 6.213297 6.551022 7.915358 35 H 5.998909 7.045083 9.116410 8.856006 9.880027 36 H 1.080505 2.085884 4.455175 3.865677 4.915635 37 H 4.835816 3.483720 1.076972 2.223989 2.929048 38 H 6.196764 4.835502 2.706500 2.735156 2.157721 39 H 8.141764 6.862366 5.047390 4.641312 3.394985 40 H 6.931030 6.170198 5.894854 4.613006 3.395210 41 H 4.456863 3.756220 4.048091 2.657633 2.139977 42 H 2.695353 3.896861 6.108446 5.917588 7.108336 43 H 2.832606 3.576379 5.317497 5.502846 6.823003 26 27 28 29 30 26 C 0.000000 27 C 1.382035 0.000000 28 C 2.404001 1.397495 0.000000 29 C 2.783004 2.421319 1.397700 0.000000 30 C 2.410499 2.783389 2.404165 1.381727 0.000000 31 C 3.708796 2.445703 1.428147 2.448107 3.710288 32 H 12.435384 13.669023 13.850524 12.821033 11.501501 33 H 9.645809 10.994513 11.532417 10.818023 9.445472 34 H 8.921875 10.197371 10.571083 9.743371 8.401936 35 H 11.125222 12.142536 12.049064 10.913962 9.776239 36 H 6.239673 7.306167 7.292231 6.200655 4.906398 37 H 2.878592 4.208542 5.252181 5.286939 4.299239 38 H 1.080668 2.125146 3.377189 3.863581 3.396197 39 H 2.141969 1.080049 2.149792 3.398608 3.863415 40 H 3.863159 3.398522 2.149807 1.080178 2.141855 41 H 3.384334 3.863093 3.387746 2.141899 1.079801 42 H 8.305823 9.452753 9.564157 8.548776 7.265883 43 H 7.825872 9.078114 9.441940 8.634223 7.309171 31 32 33 34 35 31 C 0.000000 32 H 15.201165 0.000000 33 H 12.951884 4.152184 0.000000 34 H 11.955248 4.964257 3.560728 0.000000 35 H 13.251092 5.579644 7.024144 4.254083 0.000000 36 H 8.606782 6.629522 5.416630 4.505781 5.822568 37 H 6.582872 10.696237 7.375469 6.956320 10.033568 38 H 4.568866 12.464632 9.388448 8.837354 11.406347 39 H 2.663615 14.570587 11.724467 11.010620 13.108373 40 H 2.667043 13.135313 11.430803 10.256642 11.029518 41 H 4.586999 10.725038 8.990048 7.847405 8.914878 42 H 10.885325 4.574227 3.829846 4.517607 6.137536 43 H 10.816964 5.148439 2.784122 4.424754 7.181986 36 37 38 39 40 36 H 0.000000 37 H 5.529373 0.000000 38 H 6.592588 2.209889 0.000000 39 H 8.304802 4.652898 2.449317 0.000000 40 H 6.521683 6.307827 4.943704 4.288407 0.000000 41 H 4.095527 4.776709 4.284276 4.943136 2.476075 42 H 2.678932 7.081437 8.471534 10.381592 8.886869 43 H 3.385866 6.143139 7.773472 9.895085 9.165673 41 42 43 41 H 0.000000 42 H 6.528420 0.000000 43 H 6.793415 1.780319 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3366377 0.0584630 0.0557307 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.4822697916 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.4470238128 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-47478.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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 365. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 2329 1823. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 365. Iteration 1 A^-1*A deviation from orthogonality is 2.27D-15 for 2480 2404. Error on total polarization charges = 0.00602 SCF Done: E(RPW6B95D3) = -1756.79213802 A.U. after 5 cycles NFock= 5 Conv=0.73D-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 -0.000000559 -0.000000075 -0.000000141 2 9 -0.000000998 0.000001119 0.000000382 3 9 0.000000381 -0.000000147 -0.000000010 4 8 -0.000000836 -0.000000072 -0.000000280 5 1 -0.000000890 0.000000246 -0.000000108 6 7 -0.000001242 -0.000000489 -0.000000499 7 7 -0.000000511 -0.000000511 -0.000000378 8 7 -0.000000660 -0.000000579 -0.000000436 9 7 0.000000336 -0.000000092 0.000000093 10 7 0.000002024 0.000000128 0.000000506 11 6 -0.000001005 -0.000000505 -0.000000465 12 6 -0.000001272 -0.000000535 -0.000000556 13 6 -0.000000326 -0.000000581 -0.000000406 14 6 -0.000000399 -0.000000233 -0.000000114 15 6 -0.000000330 0.000000288 -0.000000014 16 6 -0.000000722 0.000000493 0.000000131 17 6 -0.000000627 0.000000744 0.000000306 18 6 -0.000000208 0.000000810 0.000000346 19 6 0.000000233 0.000000573 0.000000396 20 6 0.000000179 0.000000225 0.000000159 21 6 0.000000004 -0.000000091 0.000000011 22 6 -0.000000013 -0.000000067 -0.000000126 23 6 -0.000000281 -0.000000024 -0.000000027 24 6 0.000000243 -0.000000016 -0.000000006 25 6 0.000000628 -0.000000003 0.000000129 26 6 0.000000513 0.000000002 0.000000135 27 6 0.000000905 -0.000000004 0.000000184 28 6 0.000001350 0.000000072 0.000000319 29 6 0.000001443 0.000000067 0.000000310 30 6 0.000001069 0.000000061 0.000000275 31 6 0.000001715 0.000000109 0.000000425 32 1 -0.000000909 -0.000000443 -0.000000429 33 1 -0.000001400 -0.000000539 -0.000000590 34 1 -0.000001030 0.000000530 0.000000057 35 1 -0.000000153 0.000001123 0.000000533 36 1 0.000000375 -0.000000159 -0.000000002 37 1 -0.000000428 -0.000000014 -0.000000104 38 1 0.000000170 -0.000000038 0.000000012 39 1 0.000000810 0.000000021 0.000000180 40 1 0.000001802 0.000000106 0.000000445 41 1 0.000001145 0.000000041 0.000000284 42 1 -0.000000023 -0.000000721 -0.000000373 43 1 -0.000000505 -0.000000821 -0.000000551 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002024 RMS 0.000000593 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 0.000000027 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= -1.00D-11 DEPred=-7.32D-12 R= 1.37D+00 Trust test= 1.37D+00 RLast= 1.02D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 0 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 Eigenvalues --- 0.00118 0.00374 0.00562 0.00670 0.01092 Eigenvalues --- 0.01192 0.01448 0.01524 0.01620 0.01842 Eigenvalues --- 0.01854 0.01887 0.01987 0.02093 0.02122 Eigenvalues --- 0.02124 0.02156 0.02182 0.02189 0.02216 Eigenvalues --- 0.02229 0.02235 0.02254 0.02260 0.02309 Eigenvalues --- 0.02316 0.02379 0.02430 0.02508 0.02523 Eigenvalues --- 0.02589 0.03442 0.04340 0.05220 0.05444 Eigenvalues --- 0.05612 0.06220 0.06337 0.07063 0.07480 Eigenvalues --- 0.08066 0.08121 0.09301 0.12795 0.13340 Eigenvalues --- 0.15384 0.15740 0.15838 0.15917 0.15987 Eigenvalues --- 0.16002 0.16007 0.16011 0.16043 0.16127 Eigenvalues --- 0.16250 0.16658 0.19948 0.21680 0.22053 Eigenvalues --- 0.22840 0.23067 0.23343 0.23425 0.23656 Eigenvalues --- 0.23944 0.24360 0.24790 0.24909 0.24939 Eigenvalues --- 0.25208 0.25849 0.25875 0.26305 0.26692 Eigenvalues --- 0.27597 0.31336 0.33003 0.34352 0.34673 Eigenvalues --- 0.34937 0.35396 0.35500 0.35800 0.35862 Eigenvalues --- 0.35884 0.35951 0.35999 0.36098 0.36286 Eigenvalues --- 0.36454 0.36566 0.37041 0.38380 0.39857 Eigenvalues --- 0.40607 0.41202 0.41747 0.42306 0.43012 Eigenvalues --- 0.43751 0.44637 0.45067 0.46122 0.46270 Eigenvalues --- 0.46810 0.47257 0.47452 0.47828 0.49460 Eigenvalues --- 0.49959 0.51695 0.52344 0.52817 0.53536 Eigenvalues --- 0.53623 0.54434 0.54755 0.56347 0.57064 Eigenvalues --- 0.60987 0.67491 1.28703 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 202 201 200 199 198 197 196 195 194 193 RFO step: Lambda=-1.02287605D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.17850229D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002922 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34424 0.00000 0.00000 0.00000 0.00000 3.34424 R2 3.19374 0.00000 0.00000 0.00000 0.00000 3.19374 R3 2.53761 0.00000 0.00000 0.00000 0.00000 2.53761 R4 2.57882 -0.00000 0.00000 -0.00000 -0.00000 2.57882 R5 1.82276 -0.00000 0.00000 -0.00000 -0.00000 1.82276 R6 2.66387 -0.00000 0.00000 -0.00000 -0.00000 2.66387 R7 2.56532 0.00000 0.00000 -0.00000 -0.00000 2.56532 R8 2.48643 -0.00000 0.00000 -0.00000 -0.00000 2.48643 R9 2.55376 -0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48837 0.00000 0.00000 0.00000 0.00000 2.48837 R11 2.54294 0.00000 0.00000 0.00000 0.00000 2.54294 R12 2.71707 -0.00000 0.00000 -0.00000 -0.00000 2.71707 R13 2.52435 0.00000 0.00000 0.00000 0.00000 2.52435 R14 2.53347 -0.00000 0.00000 -0.00000 -0.00000 2.53347 R15 2.18966 0.00000 0.00000 0.00000 0.00000 2.18966 R16 2.03527 -0.00000 0.00000 -0.00000 -0.00000 2.03527 R17 2.03345 -0.00000 0.00000 -0.00000 -0.00000 2.03345 R18 2.91675 -0.00000 0.00000 0.00000 0.00000 2.91675 R19 2.04768 -0.00000 0.00000 -0.00000 -0.00000 2.04768 R20 2.05702 -0.00000 0.00000 -0.00000 -0.00000 2.05702 R21 2.95420 0.00000 0.00000 0.00000 0.00000 2.95420 R22 2.77511 0.00000 0.00000 0.00000 0.00000 2.77511 R23 2.63483 0.00000 0.00000 -0.00000 -0.00000 2.63483 R24 2.62753 0.00000 0.00000 -0.00000 -0.00000 2.62753 R25 2.61390 -0.00000 0.00000 0.00000 0.00000 2.61390 R26 2.03921 -0.00000 0.00000 -0.00000 -0.00000 2.03921 R27 2.63618 0.00000 0.00000 0.00000 0.00000 2.63618 R28 2.59433 0.00000 0.00000 0.00000 0.00000 2.59433 R29 2.04946 0.00000 0.00000 0.00000 0.00000 2.04946 R30 2.57046 -0.00000 0.00000 0.00000 0.00000 2.57046 R31 2.61316 -0.00000 0.00000 -0.00000 -0.00000 2.61316 R32 2.04186 -0.00000 0.00000 -0.00000 -0.00000 2.04186 R33 2.63261 -0.00000 0.00000 -0.00000 -0.00000 2.63261 R34 2.03518 -0.00000 0.00000 -0.00000 -0.00000 2.03518 R35 2.77465 -0.00000 0.00000 -0.00000 -0.00000 2.77465 R36 2.64018 0.00000 0.00000 -0.00000 -0.00000 2.64018 R37 2.64122 -0.00000 0.00000 -0.00000 -0.00000 2.64122 R38 2.61167 -0.00000 0.00000 -0.00000 -0.00000 2.61167 R39 2.04217 -0.00000 0.00000 0.00000 0.00000 2.04217 R40 2.64088 0.00000 0.00000 0.00000 0.00000 2.64088 R41 2.04100 -0.00000 0.00000 -0.00000 -0.00000 2.04100 R42 2.64127 0.00000 0.00000 0.00000 0.00000 2.64127 R43 2.69881 0.00000 0.00000 0.00000 0.00000 2.69881 R44 2.61109 -0.00000 0.00000 -0.00000 -0.00000 2.61109 R45 2.04124 -0.00000 0.00000 -0.00000 -0.00000 2.04124 R46 2.04053 -0.00000 0.00000 0.00000 0.00000 2.04053 A1 1.55286 0.00000 0.00000 0.00000 0.00000 1.55286 A2 1.89948 -0.00000 0.00000 -0.00000 -0.00000 1.89948 A3 1.78828 0.00000 0.00000 0.00000 0.00000 1.78828 A4 1.78391 -0.00000 0.00000 -0.00000 -0.00000 1.78391 A5 1.91521 0.00000 0.00000 0.00000 0.00000 1.91521 A6 2.10281 0.00000 0.00000 0.00000 0.00000 2.10281 A7 2.25650 -0.00000 0.00000 -0.00000 -0.00000 2.25650 A8 1.95894 0.00000 0.00000 -0.00000 -0.00000 1.95894 A9 2.01197 0.00000 0.00000 0.00000 0.00000 2.01197 A10 2.15007 0.00000 0.00000 0.00000 0.00000 2.15007 A11 2.12112 -0.00000 0.00000 -0.00000 -0.00000 2.12112 A12 1.92524 -0.00000 0.00000 -0.00000 -0.00000 1.92524 A13 2.21875 -0.00000 0.00000 -0.00000 -0.00000 2.21875 A14 2.13919 0.00000 0.00000 0.00000 0.00000 2.13919 A15 1.93450 -0.00000 0.00000 -0.00000 -0.00000 1.93450 A16 1.87756 0.00000 0.00000 0.00000 0.00000 1.87756 A17 1.91910 0.00000 0.00000 -0.00000 -0.00000 1.91910 A18 1.92570 0.00000 0.00000 0.00000 0.00000 1.92570 A19 1.88581 0.00000 0.00000 -0.00000 -0.00000 1.88581 A20 1.92151 -0.00000 0.00000 0.00000 0.00000 1.92151 A21 1.83263 -0.00000 0.00000 -0.00000 -0.00000 1.83263 A22 1.94308 -0.00000 0.00000 -0.00000 -0.00000 1.94308 A23 1.95931 0.00000 0.00000 0.00000 0.00000 1.95931 A24 1.91532 0.00000 0.00000 -0.00000 -0.00000 1.91532 A25 1.97051 -0.00000 0.00000 -0.00000 -0.00000 1.97051 A26 1.84494 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A45 2.01020 -0.00000 0.00000 -0.00000 -0.00000 2.01020 A46 1.96628 -0.00000 0.00000 -0.00000 -0.00000 1.96628 A47 2.19193 0.00000 0.00000 0.00000 0.00000 2.19193 A48 2.12377 -0.00000 0.00000 -0.00000 -0.00000 2.12377 A49 1.94758 -0.00000 0.00000 -0.00000 -0.00000 1.94758 A50 2.10236 0.00000 0.00000 0.00000 0.00000 2.10236 A51 2.23321 -0.00000 0.00000 -0.00000 -0.00000 2.23321 A52 1.99908 0.00000 0.00000 0.00000 0.00000 1.99908 A53 2.09328 0.00000 0.00000 0.00000 0.00000 2.09328 A54 2.19076 -0.00000 0.00000 -0.00000 -0.00000 2.19076 A55 2.12246 -0.00000 0.00000 -0.00000 -0.00000 2.12246 A56 2.08037 0.00000 0.00000 0.00000 0.00000 2.08037 A57 2.08036 -0.00000 0.00000 0.00000 0.00000 2.08036 A58 2.10554 0.00000 0.00000 -0.00000 -0.00000 2.10554 A59 2.10442 -0.00000 0.00000 -0.00000 -0.00000 2.10442 A60 2.07321 -0.00000 0.00000 0.00000 0.00000 2.07321 A61 2.08986 -0.00000 0.00000 -0.00000 -0.00000 2.08986 A62 2.10170 0.00000 0.00000 0.00000 0.00000 2.10170 A63 2.09162 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00822 D27 -3.08352 0.00000 0.00000 0.00000 0.00000 -3.08352 D28 -0.01022 -0.00000 0.00000 -0.00000 -0.00000 -0.01022 D29 -3.14069 -0.00000 0.00000 0.00000 0.00000 -3.14069 D30 1.21083 -0.00000 0.00000 -0.00000 -0.00000 1.21083 D31 -0.87924 -0.00000 0.00000 -0.00000 -0.00000 -0.87924 D32 -2.93236 0.00000 0.00000 -0.00000 -0.00000 -2.93236 D33 -2.99446 -0.00000 0.00000 -0.00000 -0.00000 -2.99446 D34 1.19865 0.00000 0.00000 -0.00000 -0.00000 1.19865 D35 -0.85447 0.00000 0.00000 -0.00000 -0.00000 -0.85447 D36 -0.89297 -0.00000 0.00000 -0.00000 -0.00000 -0.89297 D37 -2.98304 0.00000 0.00000 -0.00000 -0.00000 -2.98304 D38 1.24702 0.00000 0.00000 -0.00000 -0.00000 1.24702 D39 -0.07081 0.00000 0.00000 -0.00000 -0.00000 -0.07081 D40 -3.11477 0.00000 0.00000 -0.00000 -0.00000 -3.11477 D41 1.95042 -0.00000 0.00000 -0.00000 -0.00000 1.95042 D42 -1.09354 -0.00000 0.00000 -0.00000 -0.00000 -1.09354 D43 -2.20288 -0.00000 0.00000 -0.00000 -0.00000 -2.20289 D44 1.03634 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0.00000 -3.13603 D63 -3.10264 -0.00000 0.00000 -0.00000 -0.00000 -3.10264 D64 0.10829 -0.00000 0.00000 -0.00000 -0.00000 0.10828 D65 0.10687 -0.00000 0.00000 -0.00000 -0.00000 0.10687 D66 -2.96539 -0.00000 0.00000 -0.00000 -0.00000 -2.96539 D67 -0.04617 0.00000 0.00000 0.00000 0.00000 -0.04617 D68 3.02264 0.00000 0.00000 0.00000 0.00000 3.02264 D69 3.03001 0.00000 0.00000 0.00000 0.00000 3.03001 D70 -0.05150 -0.00000 0.00000 -0.00000 -0.00000 -0.05150 D71 0.09394 0.00000 0.00000 0.00000 0.00000 0.09394 D72 -3.10423 0.00000 0.00000 -0.00000 -0.00000 -3.10423 D73 -3.07043 0.00000 0.00000 0.00000 0.00000 -3.07043 D74 0.01459 0.00000 0.00000 -0.00000 -0.00000 0.01459 D75 0.00762 -0.00000 0.00000 0.00000 0.00000 0.00763 D76 3.13738 -0.00000 0.00000 -0.00000 -0.00000 3.13737 D77 -3.12421 0.00000 0.00000 0.00001 0.00001 -3.12421 D78 0.00554 0.00000 0.00000 0.00000 0.00000 0.00554 D79 -3.06109 0.00000 0.00000 0.00005 0.00005 -3.06104 D80 0.08035 0.00000 0.00000 0.00005 0.00005 0.08040 D81 0.09294 0.00000 0.00000 0.00005 0.00005 0.09299 D82 -3.04881 0.00000 0.00000 0.00005 0.00005 -3.04876 D83 -3.13844 -0.00000 0.00000 0.00000 0.00000 -3.13844 D84 0.01037 0.00000 0.00000 0.00000 0.00000 0.01038 D85 0.00330 -0.00000 0.00000 0.00000 0.00000 0.00331 D86 -3.13107 0.00000 0.00000 0.00001 0.00001 -3.13106 D87 3.13867 -0.00000 0.00000 -0.00000 -0.00000 3.13867 D88 -0.00176 0.00000 0.00000 -0.00000 -0.00000 -0.00176 D89 -0.00307 -0.00000 0.00000 -0.00000 -0.00000 -0.00307 D90 3.13969 0.00000 0.00000 -0.00000 -0.00000 3.13968 D91 -0.00119 0.00000 0.00000 -0.00000 -0.00000 -0.00119 D92 -3.14033 0.00000 0.00000 0.00000 0.00000 -3.14033 D93 3.13331 0.00000 0.00000 -0.00000 -0.00000 3.13330 D94 -0.00583 -0.00000 0.00000 -0.00000 -0.00000 -0.00583 D95 -0.00119 -0.00000 0.00000 -0.00000 -0.00000 -0.00119 D96 3.14154 -0.00000 0.00000 -0.00000 -0.00000 3.14154 D97 3.13796 -0.00000 0.00000 -0.00000 -0.00000 3.13796 D98 -0.00250 -0.00000 0.00000 -0.00000 -0.00000 -0.00250 D99 0.00142 -0.00000 0.00000 0.00000 0.00000 0.00142 D100 -3.14100 -0.00000 0.00000 0.00000 0.00000 -3.14100 D101 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D102 -0.00054 -0.00000 0.00000 -0.00000 -0.00000 -0.00054 D103 0.00073 0.00000 0.00000 0.00000 0.00000 0.00073 D104 3.14114 -0.00000 0.00000 0.00000 0.00000 3.14114 D105 -3.14003 0.00000 0.00000 0.00000 0.00000 -3.14003 D106 0.00038 -0.00000 0.00000 0.00000 0.00000 0.00038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000179 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-6.697229D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230413 5.330083 7.763596 2 9 0 -0.203578 7.355446 1.467813 3 9 0 3.054943 10.102379 4.835543 4 8 0 2.795736 5.892481 5.092399 5 1 0 1.848576 5.713665 5.056485 6 7 0 4.825371 6.250004 1.486283 7 7 0 4.794782 8.246438 2.543004 8 7 0 4.713262 7.233234 3.433531 9 7 0 1.924306 7.702738 8.770838 10 7 0 -0.168175 9.200034 15.905343 11 6 0 4.864257 7.603931 1.395709 12 6 0 4.719664 6.055146 2.783237 13 6 0 4.478085 7.503261 4.826040 14 6 0 2.992691 7.285279 5.184377 15 6 0 2.086297 8.055943 4.170264 16 6 0 1.291248 7.347101 3.270548 17 6 0 0.557318 8.048045 2.330700 18 6 0 0.529610 9.442655 2.312420 19 6 0 1.357728 10.111263 3.179560 20 6 0 2.141008 9.441476 4.067298 21 6 0 2.641612 7.810410 6.510102 22 6 0 2.259314 7.094468 7.629692 23 6 0 1.765541 5.490817 9.380487 24 6 0 1.654978 6.829082 9.751420 25 6 0 1.266451 7.316553 11.080809 26 6 0 1.070491 6.442320 12.152851 27 6 0 0.701269 6.922708 13.394995 28 6 0 0.523252 8.296110 13.582260 29 6 0 0.719682 9.179043 12.516703 30 6 0 1.088476 8.688655 11.278688 31 6 0 0.141666 8.795876 14.864535 32 1 0 4.952243 8.129947 0.460010 33 1 0 4.647774 5.110987 3.294408 34 1 0 1.281008 6.268630 3.235133 35 1 0 -0.185308 9.941278 1.667080 36 1 0 2.660968 8.883475 6.635187 37 1 0 1.585615 4.618595 9.986064 38 1 0 1.211469 5.378271 12.027275 39 1 0 0.551864 6.243780 14.221580 40 1 0 0.581573 10.239926 12.665826 41 1 0 1.242796 9.360571 10.447614 42 1 0 4.763428 8.531812 5.012636 43 1 0 5.075296 6.832085 5.440656 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.047218 0.000000 3 F 5.659342 5.431870 0.000000 4 O 2.787683 4.926842 4.225684 0.000000 5 H 2.760685 4.448072 4.556857 0.964561 0.000000 6 N 6.854540 5.149045 5.403032 4.153469 4.679243 7 N 6.506589 5.189750 3.424514 4.004586 4.627381 8 N 5.341908 5.296630 3.598285 2.868164 3.626223 9 N 2.595714 7.614636 4.745857 4.191341 4.214091 10 N 9.328333 14.554931 11.564738 11.689501 11.572370 11 C 7.256549 5.074435 4.620425 4.568736 5.105754 12 C 5.614807 5.259223 4.833566 3.010014 3.677963 13 C 4.289985 5.763463 2.963248 2.344325 3.189056 14 C 3.325090 4.902439 2.839298 1.409658 1.948159 15 C 4.512551 3.610743 2.359825 2.456462 2.515584 16 C 5.013768 2.341886 3.626484 2.774625 2.483606 17 C 6.301025 1.342844 4.090558 4.157397 3.813998 18 C 7.037137 2.367988 3.630247 5.046518 4.814035 19 C 6.680916 3.600317 2.371265 4.850251 4.806521 20 C 5.529391 4.075037 1.364651 3.751648 3.867891 21 C 2.809333 5.807476 2.868469 2.389997 2.671750 22 C 1.769695 6.640986 4.181844 2.858387 2.949019 23 C 1.690052 8.364489 6.601937 4.428356 4.330536 24 C 2.555302 8.505846 6.069614 4.887231 4.829497 25 C 3.984870 9.724823 7.068442 6.342535 6.261037 26 C 4.674190 10.799402 8.418852 7.288949 7.175985 27 C 6.048751 11.969281 9.429438 8.624458 8.503461 28 C 6.750449 12.172631 9.283163 9.111496 9.006350 29 C 6.299908 11.236365 8.081226 8.380441 8.302897 30 C 4.993987 9.984995 6.883293 7.000251 6.938597 31 C 8.172999 13.478360 10.524961 10.534155 10.421679 32 H 8.281906 5.310180 5.160962 5.578154 6.049691 33 H 5.085792 5.648864 5.461337 2.696952 3.362090 34 H 4.721145 2.551192 4.517277 2.425969 1.986817 35 H 8.016629 2.593563 4.534792 6.083765 5.787699 36 H 3.753036 6.102643 2.208996 3.368145 3.633177 37 H 2.421021 9.124262 7.665421 5.199532 5.056587 38 H 4.384008 10.835765 8.799807 7.132098 7.007874 39 H 6.734829 12.824393 10.452362 9.407461 9.271539 40 H 7.131416 11.590176 8.212783 9.008863 8.943959 41 H 4.942082 9.313933 5.943861 6.566399 6.536907 42 H 4.922907 6.214560 2.327438 3.293059 4.054656 43 H 3.968049 6.627511 3.891377 2.490086 3.436593 6 7 8 9 10 6 N 0.000000 7 N 2.259058 0.000000 8 N 2.184281 1.351394 0.000000 9 N 7.974418 6.879038 6.040327 0.000000 10 N 15.541797 14.286091 13.536721 7.584295 0.000000 11 C 1.357510 1.316787 2.076760 7.940126 15.440285 12 C 1.315764 2.205701 1.345666 6.810282 14.351688 13 C 3.584025 2.421747 1.437812 4.703511 12.133331 14 C 4.255163 3.338894 2.455308 3.765424 11.340038 15 C 4.238832 3.165463 2.849662 4.616955 12.004318 16 C 4.108192 3.689563 3.427784 5.548011 12.853066 17 C 4.707681 4.247415 4.376302 6.592668 13.642740 18 C 5.415633 4.435741 4.862239 6.832544 13.612984 19 C 5.459034 3.961832 4.427996 6.114277 12.849290 20 C 4.904380 3.285439 3.448838 5.019308 12.063578 21 C 5.695825 4.534769 3.753685 2.374247 9.904368 22 C 6.711128 5.799140 4.863011 1.335828 8.877641 23 C 8.500433 7.970001 6.862314 2.299885 7.750567 24 C 8.871257 7.989276 7.030801 1.340654 6.842227 25 C 10.288749 9.284822 8.388581 2.432668 5.374177 26 C 11.309809 10.462999 9.482714 3.708863 4.818763 27 C 12.620545 11.673681 10.743523 4.846349 3.499142 28 C 13.000285 11.836959 11.030983 5.046268 2.586864 29 C 12.128731 10.814383 10.111324 4.202631 3.503085 30 C 10.761162 9.499708 8.763779 2.821340 4.821474 31 C 14.401256 13.182317 12.410043 6.442507 1.158718 32 H 2.145581 2.092183 3.114969 8.855551 16.307117 33 H 2.144345 3.227579 2.127810 6.642721 14.104940 34 H 3.952383 4.091134 3.570741 5.754522 13.085392 35 H 6.226162 5.333013 5.869398 7.741118 14.257555 36 H 6.175032 4.658856 4.145577 2.549081 9.697425 37 H 9.241417 8.880267 7.717137 3.332180 7.687862 38 H 11.177330 10.536504 9.463397 4.063947 5.616822 39 H 13.433193 12.585790 11.605096 5.807128 3.477492 40 H 12.606010 11.144355 10.552077 4.838511 3.483958 41 H 10.139818 8.737319 8.109689 2.454474 5.639452 42 H 4.200672 2.486263 2.045090 4.782474 11.975737 43 H 4.004790 3.236583 2.078591 4.666571 11.941978 11 12 13 14 15 11 C 0.000000 12 C 2.084437 0.000000 13 C 3.453467 2.515639 0.000000 14 C 4.237724 3.203301 1.543477 0.000000 15 C 3.952156 3.586315 2.540896 1.563297 0.000000 16 C 4.043189 3.696032 3.549630 2.561537 1.394291 17 C 4.429579 4.636977 4.679309 3.828358 2.392036 18 C 4.796919 5.408645 5.066556 4.355362 2.792459 19 C 4.665253 5.283159 4.387390 3.831263 2.395129 20 C 4.234389 4.445842 3.129584 2.573406 1.390431 21 C 5.580305 4.613976 2.510585 1.468524 2.417334 22 C 6.775531 5.533682 3.598683 2.560042 3.594720 23 C 8.821789 7.250448 5.670169 4.725814 5.816285 24 C 8.984307 7.651591 5.716977 4.780739 5.730665 25 C 10.335761 9.075545 7.033604 6.144004 6.998176 26 C 11.465518 10.062605 8.149813 7.277710 8.207151 27 C 12.719175 11.380227 9.382344 8.532076 9.396711 28 C 12.955132 11.800452 9.640576 8.811602 9.543922 29 C 11.972260 10.977202 8.722394 7.906701 8.531825 30 C 10.635151 9.606955 7.384530 6.537287 7.205946 31 C 14.322460 13.207097 11.011211 10.203710 10.894792 32 H 1.077018 3.123504 4.436190 5.183914 4.688829 33 H 3.141129 1.076057 2.845640 3.322474 4.000132 34 H 4.243370 3.474787 3.778440 2.786214 2.171969 35 H 5.570902 6.356618 6.137605 5.433727 3.870479 36 H 5.826135 5.203383 2.912030 2.183831 2.662875 37 H 9.667260 7.985402 6.581302 5.669855 6.774184 38 H 11.459783 9.910490 8.188050 7.323570 8.346728 39 H 13.599621 12.175459 10.260491 9.418778 10.327989 40 H 12.341207 11.502250 9.172480 8.397351 8.899918 41 H 9.906449 9.041964 6.746761 5.922046 6.466735 42 H 3.735411 3.332568 1.083584 2.172291 2.846590 43 H 4.123334 2.791412 1.088527 2.146697 3.470712 16 17 18 19 20 16 C 0.000000 17 C 1.383217 0.000000 18 C 2.426819 1.395005 0.000000 19 C 2.766458 2.370251 1.372862 0.000000 20 C 2.396520 2.732307 2.382478 1.360228 0.000000 21 C 3.540176 4.676340 4.974466 4.246739 2.979643 22 C 4.472484 5.646718 6.064590 5.451383 4.267680 23 C 6.403288 7.595967 8.191588 7.743792 6.631640 24 C 6.511708 7.599856 7.964668 7.351898 6.274557 25 C 7.810360 8.809220 9.052507 8.381435 7.380344 26 C 8.930995 9.965759 10.301876 9.698639 8.690058 27 C 10.150498 11.122308 11.366753 10.721610 9.768468 28 C 10.383729 11.254346 11.328014 10.592794 9.719233 29 C 9.443203 10.249887 10.209458 9.405231 8.572134 30 C 8.122265 8.986602 9.015255 8.227526 7.326576 31 C 11.740571 12.563002 12.574753 11.821492 10.999749 32 H 4.681331 4.777191 4.971349 4.923627 4.757698 33 H 4.033242 5.127073 6.056973 5.986681 5.063040 34 H 1.079101 2.123215 3.389754 3.843800 3.391025 35 H 3.388375 2.139210 1.084526 2.167361 3.379733 36 H 3.944284 4.863322 4.851978 3.891947 2.678764 37 H 7.254623 8.451220 9.125323 8.749276 7.655092 38 H 8.975685 10.078649 10.552846 10.035171 8.985260 39 H 11.031278 12.026987 12.331317 11.727448 10.763831 40 H 9.856132 10.565026 10.384189 9.518835 8.775195 41 H 7.454306 8.250872 8.166808 7.307622 6.443737 42 H 4.061335 5.011804 5.103530 4.177753 2.932276 43 H 4.392451 5.618052 6.104441 5.448474 4.159938 21 22 23 24 25 21 C 0.000000 22 C 1.382826 0.000000 23 C 3.793036 2.425034 0.000000 24 C 3.527406 2.222022 1.393115 0.000000 25 C 4.798575 3.597958 2.544307 1.468283 0.000000 26 C 6.015040 4.722030 3.012384 2.501616 1.397126 27 C 7.207961 5.974590 4.393093 3.767488 2.414540 28 C 7.398565 6.315926 5.202677 4.255386 2.787317 29 C 6.453389 5.531619 4.953049 3.747518 2.414461 30 C 5.091460 4.150599 3.779915 2.472142 1.397675 31 C 8.775957 7.728012 6.605692 5.683514 4.215462 32 H 6.484191 7.728417 9.833361 9.944572 11.271559 33 H 4.653198 5.332319 6.744768 7.321317 8.770741 34 H 3.867008 4.577253 6.213303 6.551027 7.915364 35 H 5.998912 7.045087 9.116417 8.856013 9.880034 36 H 1.080505 2.085884 4.455175 3.865676 4.915635 37 H 4.835817 3.483720 1.076972 2.223988 2.929046 38 H 6.196758 4.835499 2.706502 2.735154 2.157721 39 H 8.141761 6.862364 5.047390 4.641311 3.394985 40 H 6.931036 6.170200 5.894852 4.613006 3.395210 41 H 4.456869 3.756223 4.048088 2.657633 2.139977 42 H 2.695353 3.896861 6.108444 5.917586 7.108334 43 H 2.832605 3.576377 5.317494 5.502842 6.823000 26 27 28 29 30 26 C 0.000000 27 C 1.382035 0.000000 28 C 2.404001 1.397495 0.000000 29 C 2.783004 2.421319 1.397700 0.000000 30 C 2.410499 2.783389 2.404165 1.381727 0.000000 31 C 3.708796 2.445703 1.428147 2.448107 3.710288 32 H 12.435378 13.669018 13.850524 12.821039 11.501507 33 H 9.645798 10.994503 11.532415 10.818028 9.445478 34 H 8.921893 10.197387 10.571088 9.743364 8.401927 35 H 11.125248 12.142561 12.049072 10.913951 9.776227 36 H 6.239669 7.306164 7.292232 6.200660 4.906403 37 H 2.878592 4.208541 5.252177 5.286934 4.299235 38 H 1.080668 2.125146 3.377189 3.863582 3.396197 39 H 2.141969 1.080049 2.149792 3.398608 3.863415 40 H 3.863159 3.398522 2.149807 1.080178 2.141855 41 H 3.384334 3.863093 3.387746 2.141900 1.079801 42 H 8.305807 9.452740 9.564157 8.548790 7.265899 43 H 7.825850 9.078096 9.441937 8.634236 7.309187 31 32 33 34 35 31 C 0.000000 32 H 15.201166 0.000000 33 H 12.951882 4.152184 0.000000 34 H 11.955252 4.964250 3.560726 0.000000 35 H 13.251100 5.579640 7.024144 4.254083 0.000000 36 H 8.606783 6.629522 5.416629 4.505782 5.822570 37 H 6.582868 10.696237 7.375468 6.956326 10.033575 38 H 4.568867 12.464619 9.388429 8.837383 11.406387 39 H 2.663615 14.570579 11.724452 11.010644 13.108409 40 H 2.667043 13.135324 11.430813 10.256626 11.029493 41 H 4.586999 10.725048 8.990061 7.847384 8.914846 42 H 10.885326 4.574227 3.829846 4.517606 6.137535 43 H 10.816962 5.148439 2.784121 4.424753 7.181986 36 37 38 39 40 36 H 0.000000 37 H 5.529373 0.000000 38 H 6.592580 2.209895 0.000000 39 H 8.304797 4.652899 2.449318 0.000000 40 H 6.521691 6.307820 4.943704 4.288407 0.000000 41 H 4.095538 4.776703 4.284276 4.943136 2.476075 42 H 2.678932 7.081436 8.471504 10.381570 8.886894 43 H 3.385866 6.143137 7.773434 9.895057 9.165698 41 42 43 41 H 0.000000 42 H 6.528451 0.000000 43 H 6.793447 1.780319 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3366379 0.0584630 0.0557306 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.4821718584 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.4469258784 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-47478.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= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1741. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2919 938. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1741. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 1691 217. Error on total polarization charges = 0.00602 SCF Done: E(RPW6B95D3) = -1756.79213802 A.U. after 5 cycles NFock= 5 Conv=0.71D-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 -0.000000587 -0.000000085 -0.000000183 2 9 -0.000000981 0.000001122 0.000000384 3 9 0.000000511 -0.000000138 0.000000047 4 8 -0.000000850 -0.000000082 -0.000000164 5 1 -0.000000925 0.000000206 -0.000000042 6 7 -0.000001428 -0.000000463 -0.000000577 7 7 -0.000000540 -0.000000566 -0.000000417 8 7 -0.000000734 -0.000000569 -0.000000465 9 7 0.000000361 -0.000000010 0.000000005 10 7 0.000002025 0.000000131 0.000000496 11 6 -0.000000844 -0.000000462 -0.000000444 12 6 -0.000001093 -0.000000525 -0.000000514 13 6 -0.000000427 -0.000000605 -0.000000386 14 6 -0.000000374 -0.000000064 -0.000000201 15 6 -0.000000297 0.000000138 0.000000099 16 6 -0.000000658 0.000000552 0.000000129 17 6 -0.000000624 0.000000895 0.000000295 18 6 -0.000000163 0.000000847 0.000000454 19 6 0.000000111 0.000000450 0.000000217 20 6 0.000000048 0.000000175 0.000000108 21 6 0.000000004 -0.000000159 -0.000000140 22 6 -0.000000058 -0.000000090 0.000000027 23 6 -0.000000219 -0.000000058 -0.000000126 24 6 0.000000231 -0.000000047 0.000000073 25 6 0.000000603 0.000000006 0.000000134 26 6 0.000000523 -0.000000020 0.000000078 27 6 0.000000855 0.000000049 0.000000217 28 6 0.000001344 0.000000063 0.000000330 29 6 0.000001453 0.000000090 0.000000387 30 6 0.000001098 0.000000028 0.000000235 31 6 0.000001726 0.000000096 0.000000424 32 1 -0.000000918 -0.000000452 -0.000000436 33 1 -0.000001389 -0.000000547 -0.000000581 34 1 -0.000001044 0.000000528 0.000000061 35 1 -0.000000118 0.000001079 0.000000576 36 1 0.000000355 -0.000000119 0.000000010 37 1 -0.000000422 -0.000000035 -0.000000105 38 1 0.000000149 -0.000000051 0.000000009 39 1 0.000000796 0.000000010 0.000000180 40 1 0.000001816 0.000000118 0.000000447 41 1 0.000001169 0.000000063 0.000000267 42 1 -0.000000018 -0.000000672 -0.000000374 43 1 -0.000000469 -0.000000827 -0.000000531 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002025 RMS 0.000000594 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 0.000000026 Search for a local minimum. Step number 203 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 203 DE= 1.86D-11 DEPred=-6.70D-12 R=-2.78D+00 Trust test=-2.78D+00 RLast= 9.73D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 0 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 Eigenvalues --- 0.00118 0.00374 0.00562 0.00670 0.01092 Eigenvalues --- 0.01192 0.01448 0.01524 0.01620 0.01842 Eigenvalues --- 0.01854 0.01887 0.01987 0.02093 0.02122 Eigenvalues --- 0.02124 0.02156 0.02182 0.02189 0.02216 Eigenvalues --- 0.02229 0.02235 0.02254 0.02260 0.02309 Eigenvalues --- 0.02316 0.02379 0.02430 0.02508 0.02523 Eigenvalues --- 0.02589 0.03442 0.04340 0.05220 0.05444 Eigenvalues --- 0.05612 0.06220 0.06337 0.07063 0.07480 Eigenvalues --- 0.08066 0.08121 0.09301 0.12795 0.13340 Eigenvalues --- 0.15384 0.15740 0.15838 0.15917 0.15987 Eigenvalues --- 0.16002 0.16007 0.16011 0.16043 0.16127 Eigenvalues --- 0.16250 0.16658 0.19948 0.21680 0.22053 Eigenvalues --- 0.22840 0.23067 0.23343 0.23425 0.23656 Eigenvalues --- 0.23944 0.24360 0.24790 0.24909 0.24939 Eigenvalues --- 0.25208 0.25849 0.25875 0.26305 0.26692 Eigenvalues --- 0.27597 0.31336 0.33003 0.34352 0.34673 Eigenvalues --- 0.34937 0.35396 0.35500 0.35800 0.35862 Eigenvalues --- 0.35884 0.35951 0.35999 0.36098 0.36286 Eigenvalues --- 0.36454 0.36566 0.37041 0.38380 0.39857 Eigenvalues --- 0.40607 0.41202 0.41747 0.42306 0.43012 Eigenvalues --- 0.43751 0.44637 0.45067 0.46122 0.46270 Eigenvalues --- 0.46810 0.47257 0.47452 0.47828 0.49460 Eigenvalues --- 0.49959 0.51695 0.52344 0.52817 0.53536 Eigenvalues --- 0.53623 0.54434 0.54755 0.56347 0.57064 Eigenvalues --- 0.60987 0.67491 1.28703 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 203 202 201 200 199 198 197 196 195 194 RFO step: Lambda=-9.52692762D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.17850229D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002833 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34424 -0.00000 0.00000 -0.00000 -0.00000 3.34424 R2 3.19374 -0.00000 0.00000 -0.00000 -0.00000 3.19374 R3 2.53761 -0.00000 0.00000 -0.00000 -0.00000 2.53761 R4 2.57882 0.00000 0.00000 0.00000 0.00000 2.57882 R5 1.82276 0.00000 0.00000 0.00000 0.00000 1.82276 R6 2.66387 0.00000 0.00000 0.00000 0.00000 2.66387 R7 2.56532 -0.00000 0.00000 0.00000 0.00000 2.56532 R8 2.48643 0.00000 0.00000 0.00000 0.00000 2.48643 R9 2.55376 0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48837 -0.00000 0.00000 -0.00000 -0.00000 2.48837 R11 2.54294 -0.00000 0.00000 -0.00000 -0.00000 2.54294 R12 2.71707 0.00000 0.00000 0.00000 0.00000 2.71707 R13 2.52435 -0.00000 0.00000 -0.00000 -0.00000 2.52435 R14 2.53347 0.00000 0.00000 0.00000 0.00000 2.53347 R15 2.18966 -0.00000 0.00000 -0.00000 -0.00000 2.18966 R16 2.03527 0.00000 0.00000 0.00000 0.00000 2.03527 R17 2.03345 0.00000 0.00000 0.00000 0.00000 2.03345 R18 2.91675 0.00000 0.00000 -0.00000 -0.00000 2.91675 R19 2.04768 0.00000 0.00000 0.00000 0.00000 2.04768 R20 2.05702 0.00000 0.00000 0.00000 0.00000 2.05702 R21 2.95420 -0.00000 0.00000 -0.00000 -0.00000 2.95420 R22 2.77511 -0.00000 0.00000 -0.00000 -0.00000 2.77511 R23 2.63483 -0.00000 0.00000 0.00000 0.00000 2.63483 R24 2.62753 -0.00000 0.00000 0.00000 0.00000 2.62753 R25 2.61390 0.00000 0.00000 -0.00000 -0.00000 2.61390 R26 2.03921 0.00000 0.00000 0.00000 0.00000 2.03921 R27 2.63618 -0.00000 0.00000 -0.00000 -0.00000 2.63618 R28 2.59433 -0.00000 0.00000 -0.00000 -0.00000 2.59433 R29 2.04946 -0.00000 0.00000 -0.00000 -0.00000 2.04946 R30 2.57046 0.00000 0.00000 -0.00000 -0.00000 2.57046 R31 2.61316 0.00000 0.00000 0.00000 0.00000 2.61316 R32 2.04186 0.00000 0.00000 0.00000 0.00000 2.04186 R33 2.63261 0.00000 0.00000 0.00000 0.00000 2.63261 R34 2.03518 0.00000 0.00000 0.00000 0.00000 2.03518 R35 2.77465 0.00000 0.00000 0.00000 0.00000 2.77465 R36 2.64018 -0.00000 0.00000 0.00000 0.00000 2.64018 R37 2.64122 0.00000 0.00000 0.00000 0.00000 2.64122 R38 2.61167 0.00000 0.00000 0.00000 0.00000 2.61167 R39 2.04217 0.00000 0.00000 -0.00000 -0.00000 2.04217 R40 2.64088 -0.00000 0.00000 -0.00000 -0.00000 2.64088 R41 2.04100 0.00000 0.00000 0.00000 0.00000 2.04100 R42 2.64127 0.00000 0.00000 -0.00000 -0.00000 2.64127 R43 2.69881 -0.00000 0.00000 -0.00000 -0.00000 2.69881 R44 2.61109 0.00000 0.00000 0.00000 0.00000 2.61109 R45 2.04124 0.00000 0.00000 0.00000 0.00000 2.04124 R46 2.04053 0.00000 0.00000 -0.00000 -0.00000 2.04053 A1 1.55286 -0.00000 0.00000 -0.00000 -0.00000 1.55286 A2 1.89948 0.00000 0.00000 0.00000 0.00000 1.89948 A3 1.78828 0.00000 0.00000 -0.00000 -0.00000 1.78828 A4 1.78391 0.00000 0.00000 0.00000 0.00000 1.78391 A5 1.91521 -0.00000 0.00000 -0.00000 -0.00000 1.91521 A6 2.10281 -0.00000 0.00000 -0.00000 -0.00000 2.10281 A7 2.25650 0.00000 0.00000 0.00000 0.00000 2.25650 A8 1.95894 -0.00000 0.00000 0.00000 0.00000 1.95894 A9 2.01197 -0.00000 0.00000 -0.00000 -0.00000 2.01197 A10 2.15007 -0.00000 0.00000 -0.00000 -0.00000 2.15007 A11 2.12112 0.00000 0.00000 0.00000 0.00000 2.12112 A12 1.92524 0.00000 0.00000 0.00000 0.00000 1.92524 A13 2.21875 0.00000 0.00000 0.00000 0.00000 2.21875 A14 2.13919 -0.00000 0.00000 -0.00000 -0.00000 2.13919 A15 1.93450 0.00000 0.00000 0.00000 0.00000 1.93450 A16 1.87756 -0.00000 0.00000 -0.00000 -0.00000 1.87756 A17 1.91910 -0.00000 0.00000 0.00000 0.00000 1.91910 A18 1.92570 -0.00000 0.00000 -0.00000 -0.00000 1.92570 A19 1.88581 -0.00000 0.00000 0.00000 0.00000 1.88581 A20 1.92151 0.00000 0.00000 -0.00000 -0.00000 1.92151 A21 1.83263 0.00000 0.00000 0.00000 0.00000 1.83263 A22 1.94308 0.00000 0.00000 0.00000 0.00000 1.94308 A23 1.95931 -0.00000 0.00000 -0.00000 -0.00000 1.95931 A24 1.91532 -0.00000 0.00000 0.00000 0.00000 1.91532 A25 1.97051 0.00000 0.00000 0.00000 0.00000 1.97051 A26 1.84494 0.00000 0.00000 -0.00000 -0.00000 1.84494 A27 2.09276 0.00000 0.00000 0.00000 0.00000 2.09276 A28 2.11351 -0.00000 0.00000 -0.00000 -0.00000 2.11351 A29 2.07288 -0.00000 0.00000 -0.00000 -0.00000 2.07288 A30 2.07531 -0.00000 0.00000 0.00000 0.00000 2.07531 A31 2.13493 0.00000 0.00000 -0.00000 -0.00000 2.13493 A32 2.07045 -0.00000 0.00000 0.00000 0.00000 2.07045 A33 2.06678 -0.00000 0.00000 -0.00000 -0.00000 2.06678 A34 2.08972 -0.00000 0.00000 -0.00000 -0.00000 2.08972 A35 2.12474 0.00000 0.00000 -0.00000 -0.00000 2.12474 A36 2.05626 -0.00000 0.00000 0.00000 0.00000 2.05626 A37 2.07205 -0.00000 0.00000 -0.00000 -0.00000 2.07205 A38 2.15264 0.00000 0.00000 0.00000 0.00000 2.15264 A39 2.11738 0.00000 0.00000 -0.00000 -0.00000 2.11738 A40 2.05698 -0.00000 0.00000 -0.00000 -0.00000 2.05698 A41 2.11133 0.00000 0.00000 0.00000 0.00000 2.11133 A42 2.11337 0.00000 0.00000 0.00000 0.00000 2.11337 A43 2.22921 -0.00000 0.00000 -0.00000 -0.00000 2.22921 A44 2.04357 0.00000 0.00000 0.00000 0.00000 2.04357 A45 2.01020 0.00000 0.00000 0.00000 0.00000 2.01020 A46 1.96628 0.00000 0.00000 0.00000 0.00000 1.96628 A47 2.19193 -0.00000 0.00000 -0.00000 -0.00000 2.19193 A48 2.12377 0.00000 0.00000 0.00000 0.00000 2.12377 A49 1.94758 0.00000 0.00000 0.00000 0.00000 1.94758 A50 2.10236 -0.00000 0.00000 -0.00000 -0.00000 2.10236 A51 2.23321 0.00000 0.00000 0.00000 0.00000 2.23321 A52 1.99908 -0.00000 0.00000 -0.00000 -0.00000 1.99908 A53 2.09328 -0.00000 0.00000 -0.00000 -0.00000 2.09328 A54 2.19076 0.00000 0.00000 0.00000 0.00000 2.19076 A55 2.12246 0.00000 0.00000 0.00000 0.00000 2.12246 A56 2.08037 -0.00000 0.00000 -0.00000 -0.00000 2.08037 A57 2.08036 -0.00000 0.00000 -0.00000 -0.00000 2.08036 A58 2.10554 -0.00000 0.00000 0.00000 0.00000 2.10554 A59 2.10442 0.00000 0.00000 0.00000 0.00000 2.10442 A60 2.07321 -0.00000 0.00000 -0.00000 -0.00000 2.07321 A61 2.08986 0.00000 0.00000 0.00000 0.00000 2.08986 A62 2.10170 -0.00000 0.00000 -0.00000 -0.00000 2.10170 A63 2.09162 -0.00000 0.00000 0.00000 0.00000 2.09162 A64 2.09527 0.00000 0.00000 -0.00000 -0.00000 2.09527 A65 2.09238 0.00000 0.00000 0.00000 0.00000 2.09238 A66 2.09554 -0.00000 0.00000 0.00000 0.00000 2.09554 A67 2.09022 -0.00000 0.00000 0.00000 0.00000 2.09022 A68 2.09117 0.00000 0.00000 0.00000 0.00000 2.09117 A69 2.10179 -0.00000 0.00000 -0.00000 -0.00000 2.10179 A70 2.10512 0.00000 0.00000 0.00000 0.00000 2.10512 A71 2.07568 0.00000 0.00000 -0.00000 -0.00000 2.07568 A72 2.10239 -0.00000 0.00000 -0.00000 -0.00000 2.10239 A73 3.14039 0.00000 0.00000 0.00000 0.00000 3.14039 A74 3.14133 -0.00000 0.00000 0.00000 0.00000 3.14133 D1 -0.00331 0.00000 0.00000 0.00000 0.00000 -0.00331 D2 3.08612 0.00000 0.00000 0.00000 0.00000 3.08612 D3 -0.00231 -0.00000 0.00000 0.00000 0.00000 -0.00231 D4 3.13036 -0.00000 0.00000 0.00000 0.00000 3.13036 D5 -2.86311 -0.00000 0.00000 -0.00000 -0.00000 -2.86312 D6 -0.79163 -0.00000 0.00000 -0.00000 -0.00000 -0.79163 D7 1.27286 -0.00000 0.00000 -0.00000 -0.00000 1.27285 D8 0.00409 -0.00000 0.00000 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0.00822 D27 -3.08352 -0.00000 0.00000 -0.00000 -0.00000 -3.08352 D28 -0.01022 0.00000 0.00000 0.00000 0.00000 -0.01022 D29 -3.14069 0.00000 0.00000 -0.00000 -0.00000 -3.14069 D30 1.21083 0.00000 0.00000 0.00000 0.00000 1.21083 D31 -0.87924 0.00000 0.00000 0.00000 0.00000 -0.87924 D32 -2.93236 -0.00000 0.00000 0.00000 0.00000 -2.93236 D33 -2.99446 0.00000 0.00000 0.00000 0.00000 -2.99446 D34 1.19865 -0.00000 0.00000 0.00000 0.00000 1.19865 D35 -0.85447 -0.00000 0.00000 0.00000 0.00000 -0.85447 D36 -0.89297 0.00000 0.00000 0.00000 0.00000 -0.89297 D37 -2.98304 -0.00000 0.00000 0.00000 0.00000 -2.98304 D38 1.24702 -0.00000 0.00000 0.00000 0.00000 1.24702 D39 -0.07081 -0.00000 0.00000 0.00000 0.00000 -0.07081 D40 -3.11477 -0.00000 0.00000 0.00000 0.00000 -3.11477 D41 1.95042 0.00000 0.00000 0.00000 0.00000 1.95042 D42 -1.09354 0.00000 0.00000 0.00000 0.00000 -1.09354 D43 -2.20289 0.00000 0.00000 0.00000 0.00000 -2.20288 D44 1.03634 0.00000 0.00000 0.00000 0.00000 1.03634 D45 0.08882 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0.00000 0.00000 0.00000 -3.10264 D64 0.10828 0.00000 0.00000 0.00000 0.00000 0.10829 D65 0.10687 0.00000 0.00000 0.00000 0.00000 0.10687 D66 -2.96539 0.00000 0.00000 0.00000 0.00000 -2.96539 D67 -0.04617 -0.00000 0.00000 -0.00000 -0.00000 -0.04617 D68 3.02264 -0.00000 0.00000 -0.00000 -0.00000 3.02264 D69 3.03001 -0.00000 0.00000 -0.00000 -0.00000 3.03001 D70 -0.05150 0.00000 0.00000 0.00000 0.00000 -0.05150 D71 0.09394 -0.00000 0.00000 -0.00000 -0.00000 0.09394 D72 -3.10423 -0.00000 0.00000 0.00000 0.00000 -3.10423 D73 -3.07043 -0.00000 0.00000 -0.00000 -0.00000 -3.07043 D74 0.01459 -0.00000 0.00000 0.00000 0.00000 0.01459 D75 0.00763 0.00000 0.00000 -0.00000 -0.00000 0.00762 D76 3.13737 0.00000 0.00000 0.00000 0.00000 3.13738 D77 -3.12421 -0.00000 0.00000 -0.00001 -0.00001 -3.12421 D78 0.00554 -0.00000 0.00000 -0.00000 -0.00000 0.00554 D79 -3.06104 -0.00000 0.00000 -0.00005 -0.00005 -3.06109 D80 0.08040 -0.00000 0.00000 -0.00004 -0.00004 0.08036 D81 0.09299 -0.00000 0.00000 -0.00005 -0.00005 0.09294 D82 -3.04876 -0.00000 0.00000 -0.00005 -0.00005 -3.04881 D83 -3.13844 0.00000 0.00000 -0.00000 -0.00000 -3.13844 D84 0.01038 -0.00000 0.00000 -0.00000 -0.00000 0.01037 D85 0.00331 0.00000 0.00000 -0.00000 -0.00000 0.00330 D86 -3.13106 -0.00000 0.00000 -0.00001 -0.00001 -3.13107 D87 3.13867 0.00000 0.00000 0.00000 0.00000 3.13867 D88 -0.00176 -0.00000 0.00000 0.00000 0.00000 -0.00176 D89 -0.00307 0.00000 0.00000 0.00000 0.00000 -0.00307 D90 3.13968 -0.00000 0.00000 0.00000 0.00000 3.13969 D91 -0.00119 -0.00000 0.00000 0.00000 0.00000 -0.00119 D92 -3.14033 -0.00000 0.00000 -0.00000 -0.00000 -3.14033 D93 3.13330 -0.00000 0.00000 0.00000 0.00000 3.13331 D94 -0.00583 0.00000 0.00000 0.00000 0.00000 -0.00583 D95 -0.00119 0.00000 0.00000 0.00000 0.00000 -0.00119 D96 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 D97 3.13796 0.00000 0.00000 0.00000 0.00000 3.13796 D98 -0.00250 0.00000 0.00000 0.00000 0.00000 -0.00250 D99 0.00142 0.00000 0.00000 -0.00000 -0.00000 0.00142 D100 -3.14100 0.00000 0.00000 -0.00000 -0.00000 -3.14100 D101 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D102 -0.00054 0.00000 0.00000 0.00000 0.00000 -0.00054 D103 0.00073 -0.00000 0.00000 -0.00000 -0.00000 0.00073 D104 3.14114 0.00000 0.00000 -0.00000 -0.00000 3.14114 D105 -3.14003 -0.00000 0.00000 -0.00000 -0.00000 -3.14003 D106 0.00038 0.00000 0.00000 -0.00000 -0.00000 0.00038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000173 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-6.285184D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230427 5.330084 7.763598 2 9 0 -0.203583 7.355423 1.467821 3 9 0 3.054930 10.102380 4.835538 4 8 0 2.795749 5.892482 5.092402 5 1 0 1.848589 5.713659 5.056493 6 7 0 4.825377 6.250015 1.486281 7 7 0 4.794777 8.246449 2.543001 8 7 0 4.713263 7.233246 3.433529 9 7 0 1.924307 7.702738 8.770838 10 7 0 -0.168177 9.200037 15.905340 11 6 0 4.864255 7.603942 1.395707 12 6 0 4.719673 6.055157 2.783236 13 6 0 4.478087 7.503272 4.826038 14 6 0 2.992694 7.285281 5.184378 15 6 0 2.086294 8.055938 4.170265 16 6 0 1.291247 7.347090 3.270552 17 6 0 0.557311 8.048027 2.330704 18 6 0 0.529594 9.442638 2.312423 19 6 0 1.357711 10.111251 3.179560 20 6 0 2.140996 9.441471 4.067297 21 6 0 2.641613 7.810412 6.510102 22 6 0 2.259320 7.094469 7.629693 23 6 0 1.765553 5.490817 9.380488 24 6 0 1.654981 6.829082 9.751420 25 6 0 1.266452 7.316553 11.080808 26 6 0 1.070442 6.442316 12.152838 27 6 0 0.701219 6.922705 13.394982 28 6 0 0.523251 8.296112 13.582258 29 6 0 0.719730 9.179049 12.516714 30 6 0 1.088524 8.688659 11.278700 31 6 0 0.141664 8.795879 14.864533 32 1 0 4.952238 8.129958 0.460007 33 1 0 4.647789 5.110998 3.294407 34 1 0 1.281012 6.268618 3.235139 35 1 0 -0.185329 9.941255 1.667084 36 1 0 2.660963 8.883477 6.635185 37 1 0 1.585635 4.618593 9.986066 38 1 0 1.211377 5.378263 12.027253 39 1 0 0.551774 6.243774 14.221557 40 1 0 0.581660 10.239935 12.665846 41 1 0 1.242882 9.360578 10.447634 42 1 0 4.763423 8.531824 5.012633 43 1 0 5.075303 6.832100 5.440654 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.047213 0.000000 3 F 5.659342 5.431869 0.000000 4 O 2.787681 4.926843 4.225683 0.000000 5 H 2.760679 4.448074 4.556858 0.964561 0.000000 6 N 6.854541 5.149049 5.403028 4.153472 4.679247 7 N 6.506589 5.189754 3.424510 4.004588 4.627385 8 N 5.341909 5.296632 3.598281 2.868165 3.626226 9 N 2.595714 7.614631 4.745859 4.191340 4.214087 10 N 9.328334 14.554925 11.564738 11.689500 11.572367 11 C 7.256550 5.074441 4.620421 4.568739 5.105758 12 C 5.614809 5.259226 4.833563 3.010016 3.677967 13 C 4.289986 5.763464 2.963246 2.344325 3.189057 14 C 3.325090 4.902439 2.839298 1.409658 1.948160 15 C 4.512548 3.610743 2.359825 2.456462 2.515585 16 C 5.013764 2.341886 3.626484 2.774625 2.483608 17 C 6.301021 1.342844 4.090558 4.157398 3.814000 18 C 7.037133 2.367988 3.630247 5.046519 4.814036 19 C 6.680913 3.600317 2.371265 4.850251 4.806522 20 C 5.529389 4.075037 1.364651 3.751648 3.867892 21 C 2.809333 5.807474 2.868469 2.389997 2.671748 22 C 1.769695 6.640983 4.181845 2.858387 2.949016 23 C 1.690052 8.364482 6.601937 4.428354 4.330530 24 C 2.555302 8.505840 6.069616 4.887230 4.829492 25 C 3.984870 9.724816 7.068443 6.342534 6.261033 26 C 4.674191 10.799376 8.418857 7.288948 7.175972 27 C 6.048752 11.969256 9.429442 8.624456 8.503449 28 C 6.750451 12.172624 9.283163 9.111495 9.006346 29 C 6.299909 11.236377 8.081223 8.380441 8.302900 30 C 4.993988 9.985009 6.883291 7.000250 6.938601 31 C 8.173001 13.478353 10.524961 10.534154 10.421675 32 H 8.281907 5.310186 5.160959 5.578157 6.049696 33 H 5.085794 5.648865 5.461335 2.696953 3.362093 34 H 4.721141 2.551192 4.517277 2.425970 1.986819 35 H 8.016624 2.593563 4.534792 6.083765 5.787701 36 H 3.753036 6.102642 2.208997 3.368145 3.633176 37 H 2.421020 9.124256 7.665421 5.199530 5.056580 38 H 4.384009 10.835723 8.799815 7.132097 7.007855 39 H 6.734830 12.824356 10.452367 9.407459 9.271523 40 H 7.131417 11.590203 8.212777 9.008862 8.943967 41 H 4.942083 9.313966 5.943855 6.566399 6.536919 42 H 4.922908 6.214561 2.327436 3.293059 4.054656 43 H 3.968052 6.627511 3.891376 2.490086 3.436593 6 7 8 9 10 6 N 0.000000 7 N 2.259058 0.000000 8 N 2.184281 1.351394 0.000000 9 N 7.974420 6.879038 6.040328 0.000000 10 N 15.541797 14.286089 13.536721 7.584294 0.000000 11 C 1.357510 1.316787 2.076760 7.940127 15.440284 12 C 1.315764 2.205701 1.345666 6.810284 14.351689 13 C 3.584025 2.421747 1.437812 4.703512 12.133331 14 C 4.255164 3.338895 2.455308 3.765424 11.340037 15 C 4.238833 3.165465 2.849662 4.616953 12.004315 16 C 4.108195 3.689566 3.427785 5.548008 12.853062 17 C 4.707684 4.247418 4.376303 6.592664 13.642734 18 C 5.415634 4.435743 4.862240 6.832540 13.612978 19 C 5.459033 3.961832 4.427996 6.114275 12.849286 20 C 4.904378 3.285438 3.448837 5.019307 12.063575 21 C 5.695826 4.534769 3.753685 2.374247 9.904367 22 C 6.711129 5.799141 4.863012 1.335828 8.877640 23 C 8.500435 7.970002 6.862316 2.299885 7.750569 24 C 8.871259 7.989277 7.030802 1.340654 6.842227 25 C 10.288751 9.284822 8.388583 2.432668 5.374178 26 C 11.309817 10.463008 9.482725 3.708865 4.818763 27 C 12.620552 11.673688 10.743532 4.846350 3.499142 28 C 13.000287 11.836959 11.030983 5.046268 2.586864 29 C 12.128727 10.814374 10.111316 4.202629 3.503085 30 C 10.761157 9.499699 8.763770 2.821337 4.821474 31 C 14.401256 13.182316 12.410044 6.442506 1.158718 32 H 2.145581 2.092183 3.114969 8.855551 16.307116 33 H 2.144345 3.227579 2.127810 6.642723 14.104943 34 H 3.952388 4.091138 3.570744 5.754519 13.085387 35 H 6.226164 5.333016 5.869399 7.741114 14.257547 36 H 6.175032 4.658856 4.145576 2.549082 9.697423 37 H 9.241418 8.880267 7.717137 3.332180 7.687866 38 H 11.177344 10.536521 9.463417 4.063951 5.616822 39 H 13.433203 12.585803 11.605110 5.807130 3.477492 40 H 12.606001 11.144341 10.552062 4.838508 3.483958 41 H 10.139808 8.737303 8.109671 2.454469 5.639452 42 H 4.200672 2.486263 2.045090 4.782475 11.975736 43 H 4.004791 3.236583 2.078591 4.666573 11.941979 11 12 13 14 15 11 C 0.000000 12 C 2.084437 0.000000 13 C 3.453467 2.515640 0.000000 14 C 4.237725 3.203302 1.543477 0.000000 15 C 3.952157 3.586316 2.540896 1.563297 0.000000 16 C 4.043192 3.696034 3.549630 2.561537 1.394291 17 C 4.429583 4.636979 4.679309 3.828358 2.392036 18 C 4.796921 5.408646 5.066557 4.355362 2.792459 19 C 4.665253 5.283158 4.387390 3.831263 2.395129 20 C 4.234388 4.445841 3.129584 2.573405 1.390431 21 C 5.580305 4.613976 2.510586 1.468524 2.417333 22 C 6.775532 5.533683 3.598684 2.560042 3.594718 23 C 8.821790 7.250451 5.670170 4.725814 5.816282 24 C 8.984308 7.651593 5.716979 4.780739 5.730662 25 C 10.335762 9.075547 7.033606 6.144004 6.998173 26 C 11.465526 10.062615 8.149827 7.277712 8.207143 27 C 12.719181 11.380235 9.382355 8.532077 9.396704 28 C 12.955132 11.800454 9.640576 8.811602 9.543919 29 C 11.972254 10.977196 8.722383 7.906698 8.531827 30 C 10.635145 9.606949 7.384519 6.537285 7.205950 31 C 14.322460 13.207098 11.011211 10.203709 10.894790 32 H 1.077018 3.123504 4.436190 5.183914 4.688831 33 H 3.141129 1.076057 2.845640 3.322474 4.000132 34 H 4.243375 3.474790 3.778441 2.786214 2.171969 35 H 5.570905 6.356618 6.137605 5.433727 3.870479 36 H 5.826135 5.203383 2.912030 2.183832 2.662874 37 H 9.667261 7.985403 6.581302 5.669854 6.774181 38 H 11.459797 9.910508 8.188074 7.323575 8.346716 39 H 13.599631 12.175472 10.260509 9.418780 10.327978 40 H 12.341196 11.502239 9.172462 8.397347 8.899925 41 H 9.906437 9.041951 6.746738 5.922041 6.466745 42 H 3.735410 3.332568 1.083584 2.172291 2.846590 43 H 4.123334 2.791413 1.088527 2.146697 3.470712 16 17 18 19 20 16 C 0.000000 17 C 1.383217 0.000000 18 C 2.426819 1.395005 0.000000 19 C 2.766458 2.370251 1.372861 0.000000 20 C 2.396520 2.732306 2.382478 1.360228 0.000000 21 C 3.540175 4.676338 4.974464 4.246737 2.979642 22 C 4.472481 5.646715 6.064586 5.451381 4.267679 23 C 6.403283 7.595961 8.191583 7.743788 6.631638 24 C 6.511703 7.599850 7.964663 7.351894 6.274555 25 C 7.810355 8.809214 9.052501 8.381431 7.380342 26 C 8.930979 9.965738 10.301856 9.698626 8.690052 27 C 10.150483 11.122288 11.366734 10.721598 9.768462 28 C 10.383725 11.254340 11.328008 10.592790 9.719230 29 C 9.443210 10.249897 10.209466 9.405237 8.572136 30 C 8.122274 8.986613 9.015265 8.227533 7.326579 31 C 11.740567 12.562997 12.574747 11.821487 10.999746 32 H 4.681335 4.777196 4.971352 4.923628 4.757697 33 H 4.033243 5.127073 6.056973 5.986680 5.063039 34 H 1.079101 2.123215 3.389754 3.843800 3.391025 35 H 3.388375 2.139210 1.084526 2.167361 3.379733 36 H 3.944283 4.863321 4.851976 3.891946 2.678764 37 H 7.254618 8.451215 9.125318 8.749272 7.655090 38 H 8.975660 10.078616 10.552815 10.035152 8.985252 39 H 11.031257 12.026958 12.331289 11.727430 10.763823 40 H 9.856146 10.565047 10.384208 9.518847 8.775200 41 H 7.454326 8.250900 8.166834 7.307640 6.443746 42 H 4.061336 5.011805 5.103531 4.177753 2.932276 43 H 4.392452 5.618053 6.104441 5.448474 4.159938 21 22 23 24 25 21 C 0.000000 22 C 1.382826 0.000000 23 C 3.793035 2.425034 0.000000 24 C 3.527406 2.222022 1.393115 0.000000 25 C 4.798575 3.597958 2.544308 1.468283 0.000000 26 C 6.015043 4.722031 3.012384 2.501616 1.397126 27 C 7.207963 5.974591 4.393094 3.767489 2.414540 28 C 7.398565 6.315926 5.202679 4.255386 2.787317 29 C 6.453386 5.531617 4.953051 3.747518 2.414461 30 C 5.091457 4.150597 3.779917 2.472142 1.397675 31 C 8.775956 7.728012 6.605694 5.683515 4.215462 32 H 6.484191 7.728418 9.833362 9.944573 11.271560 33 H 4.653199 5.332321 6.744770 7.321320 8.770744 34 H 3.867007 4.577250 6.213297 6.551022 7.915358 35 H 5.998909 7.045083 9.116410 8.856006 9.880027 36 H 1.080505 2.085884 4.455175 3.865677 4.915635 37 H 4.835816 3.483720 1.076972 2.223989 2.929048 38 H 6.196764 4.835502 2.706500 2.735156 2.157721 39 H 8.141764 6.862365 5.047390 4.641312 3.394985 40 H 6.931031 6.170198 5.894854 4.613006 3.395210 41 H 4.456863 3.756220 4.048091 2.657633 2.139977 42 H 2.695353 3.896861 6.108446 5.917588 7.108336 43 H 2.832606 3.576379 5.317497 5.502846 6.823003 26 27 28 29 30 26 C 0.000000 27 C 1.382035 0.000000 28 C 2.404001 1.397495 0.000000 29 C 2.783004 2.421319 1.397700 0.000000 30 C 2.410499 2.783389 2.404165 1.381727 0.000000 31 C 3.708797 2.445703 1.428147 2.448108 3.710288 32 H 12.435384 13.669023 13.850524 12.821033 11.501501 33 H 9.645809 10.994513 11.532417 10.818023 9.445473 34 H 8.921876 10.197372 10.571083 9.743371 8.401935 35 H 11.125223 12.142537 12.049064 10.913962 9.776239 36 H 6.239673 7.306167 7.292231 6.200655 4.906398 37 H 2.878592 4.208542 5.252181 5.286939 4.299239 38 H 1.080668 2.125146 3.377189 3.863581 3.396197 39 H 2.141969 1.080049 2.149792 3.398608 3.863415 40 H 3.863159 3.398522 2.149807 1.080178 2.141855 41 H 3.384334 3.863093 3.387746 2.141899 1.079801 42 H 8.305823 9.452753 9.564157 8.548777 7.265884 43 H 7.825871 9.078114 9.441940 8.634223 7.309172 31 32 33 34 35 31 C 0.000000 32 H 15.201165 0.000000 33 H 12.951884 4.152184 0.000000 34 H 11.955248 4.964256 3.560728 0.000000 35 H 13.251092 5.579644 7.024144 4.254083 0.000000 36 H 8.606782 6.629522 5.416629 4.505782 5.822568 37 H 6.582872 10.696237 7.375469 6.956320 10.033569 38 H 4.568866 12.464632 9.388448 8.837355 11.406348 39 H 2.663615 14.570587 11.724466 11.010621 13.108374 40 H 2.667043 13.135314 11.430804 10.256641 11.029517 41 H 4.586999 10.725038 8.990049 7.847404 8.914877 42 H 10.885325 4.574227 3.829846 4.517607 6.137536 43 H 10.816964 5.148439 2.784122 4.424754 7.181986 36 37 38 39 40 36 H 0.000000 37 H 5.529373 0.000000 38 H 6.592588 2.209889 0.000000 39 H 8.304802 4.652898 2.449317 0.000000 40 H 6.521683 6.307826 4.943704 4.288407 0.000000 41 H 4.095527 4.776709 4.284276 4.943136 2.476075 42 H 2.678932 7.081437 8.471533 10.381591 8.886870 43 H 3.385866 6.143139 7.773471 9.895084 9.165674 41 42 43 41 H 0.000000 42 H 6.528421 0.000000 43 H 6.793416 1.780319 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3366377 0.0584630 0.0557307 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.4822645070 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.4470185282 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-47478.chk" B after Tr= 0.000040 -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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 251. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2311 1460. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 251. Iteration 1 A^-1*A deviation from orthogonality is 1.58D-15 for 3416 2619. Error on total polarization charges = 0.00602 SCF Done: E(RPW6B95D3) = -1756.79213802 A.U. after 5 cycles NFock= 5 Conv=0.74D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000560 -0.000000073 -0.000000144 2 9 -0.000000998 0.000001118 0.000000380 3 9 0.000000383 -0.000000149 -0.000000009 4 8 -0.000000839 -0.000000074 -0.000000276 5 1 -0.000000888 0.000000246 -0.000000105 6 7 -0.000001249 -0.000000490 -0.000000498 7 7 -0.000000512 -0.000000508 -0.000000379 8 7 -0.000000662 -0.000000581 -0.000000441 9 7 0.000000338 -0.000000091 0.000000093 10 7 0.000002023 0.000000129 0.000000509 11 6 -0.000000999 -0.000000504 -0.000000462 12 6 -0.000001266 -0.000000538 -0.000000556 13 6 -0.000000329 -0.000000580 -0.000000404 14 6 -0.000000400 -0.000000230 -0.000000119 15 6 -0.000000328 0.000000287 -0.000000009 16 6 -0.000000719 0.000000495 0.000000133 17 6 -0.000000628 0.000000741 0.000000306 18 6 -0.000000208 0.000000813 0.000000346 19 6 0.000000236 0.000000573 0.000000398 20 6 0.000000178 0.000000224 0.000000156 21 6 0.000000003 -0.000000091 0.000000009 22 6 -0.000000014 -0.000000068 -0.000000127 23 6 -0.000000280 -0.000000022 -0.000000027 24 6 0.000000242 -0.000000019 -0.000000002 25 6 0.000000628 -0.000000004 0.000000129 26 6 0.000000513 0.000000003 0.000000133 27 6 0.000000903 0.000000004 0.000000185 28 6 0.000001349 0.000000074 0.000000319 29 6 0.000001442 0.000000063 0.000000318 30 6 0.000001069 0.000000060 0.000000278 31 6 0.000001719 0.000000103 0.000000411 32 1 -0.000000909 -0.000000442 -0.000000429 33 1 -0.000001400 -0.000000538 -0.000000591 34 1 -0.000001030 0.000000530 0.000000057 35 1 -0.000000155 0.000001124 0.000000532 36 1 0.000000374 -0.000000158 -0.000000002 37 1 -0.000000427 -0.000000013 -0.000000105 38 1 0.000000170 -0.000000038 0.000000011 39 1 0.000000810 0.000000021 0.000000178 40 1 0.000001803 0.000000104 0.000000445 41 1 0.000001145 0.000000042 0.000000283 42 1 -0.000000023 -0.000000719 -0.000000373 43 1 -0.000000505 -0.000000821 -0.000000551 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002023 RMS 0.000000593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000109 RMS 0.000000026 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= -1.27D-11 DEPred=-6.29D-12 R= 2.03D+00 Trust test= 2.03D+00 RLast= 9.42D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 0 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 0 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 Eigenvalues --- 0.00118 0.00374 0.00562 0.00670 0.01092 Eigenvalues --- 0.01192 0.01448 0.01524 0.01620 0.01842 Eigenvalues --- 0.01854 0.01887 0.01987 0.02093 0.02122 Eigenvalues --- 0.02124 0.02156 0.02182 0.02189 0.02216 Eigenvalues --- 0.02229 0.02235 0.02254 0.02260 0.02309 Eigenvalues --- 0.02316 0.02379 0.02430 0.02508 0.02523 Eigenvalues --- 0.02589 0.03442 0.04340 0.05220 0.05444 Eigenvalues --- 0.05612 0.06220 0.06337 0.07063 0.07480 Eigenvalues --- 0.08066 0.08121 0.09301 0.12795 0.13340 Eigenvalues --- 0.15384 0.15740 0.15838 0.15917 0.15987 Eigenvalues --- 0.16002 0.16007 0.16011 0.16043 0.16127 Eigenvalues --- 0.16250 0.16658 0.19948 0.21680 0.22053 Eigenvalues --- 0.22840 0.23067 0.23343 0.23425 0.23656 Eigenvalues --- 0.23944 0.24360 0.24790 0.24909 0.24939 Eigenvalues --- 0.25208 0.25849 0.25875 0.26305 0.26692 Eigenvalues --- 0.27597 0.31336 0.33003 0.34352 0.34673 Eigenvalues --- 0.34937 0.35396 0.35500 0.35800 0.35862 Eigenvalues --- 0.35884 0.35951 0.35999 0.36098 0.36286 Eigenvalues --- 0.36454 0.36566 0.37041 0.38380 0.39857 Eigenvalues --- 0.40607 0.41202 0.41747 0.42306 0.43012 Eigenvalues --- 0.43751 0.44637 0.45067 0.46122 0.46270 Eigenvalues --- 0.46810 0.47257 0.47452 0.47828 0.49460 Eigenvalues --- 0.49959 0.51695 0.52344 0.52817 0.53536 Eigenvalues --- 0.53623 0.54434 0.54755 0.56347 0.57064 Eigenvalues --- 0.60987 0.67491 1.28703 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 204 203 202 201 200 199 198 197 196 195 RFO step: Lambda=-9.20702810D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.17850229D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002784 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34424 0.00000 0.00000 0.00000 0.00000 3.34424 R2 3.19374 0.00000 0.00000 0.00000 0.00000 3.19374 R3 2.53761 0.00000 0.00000 0.00000 0.00000 2.53761 R4 2.57882 -0.00000 0.00000 -0.00000 -0.00000 2.57882 R5 1.82276 -0.00000 0.00000 -0.00000 -0.00000 1.82276 R6 2.66387 -0.00000 0.00000 -0.00000 -0.00000 2.66387 R7 2.56532 0.00000 0.00000 -0.00000 -0.00000 2.56532 R8 2.48643 -0.00000 0.00000 -0.00000 -0.00000 2.48643 R9 2.55376 -0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48837 0.00000 0.00000 0.00000 0.00000 2.48837 R11 2.54294 0.00000 0.00000 0.00000 0.00000 2.54294 R12 2.71707 -0.00000 0.00000 -0.00000 -0.00000 2.71707 R13 2.52435 0.00000 0.00000 0.00000 0.00000 2.52435 R14 2.53347 -0.00000 0.00000 -0.00000 -0.00000 2.53347 R15 2.18966 0.00000 0.00000 0.00000 0.00000 2.18966 R16 2.03527 0.00000 0.00000 -0.00000 -0.00000 2.03527 R17 2.03345 -0.00000 0.00000 -0.00000 -0.00000 2.03345 R18 2.91675 -0.00000 0.00000 0.00000 0.00000 2.91675 R19 2.04768 -0.00000 0.00000 -0.00000 -0.00000 2.04768 R20 2.05702 -0.00000 0.00000 -0.00000 -0.00000 2.05702 R21 2.95420 0.00000 0.00000 0.00000 0.00000 2.95420 R22 2.77511 0.00000 0.00000 0.00000 0.00000 2.77511 R23 2.63483 0.00000 0.00000 -0.00000 -0.00000 2.63483 R24 2.62753 0.00000 0.00000 -0.00000 -0.00000 2.62753 R25 2.61390 -0.00000 0.00000 0.00000 0.00000 2.61390 R26 2.03921 -0.00000 0.00000 -0.00000 -0.00000 2.03921 R27 2.63618 0.00000 0.00000 0.00000 0.00000 2.63618 R28 2.59433 0.00000 0.00000 0.00000 0.00000 2.59433 R29 2.04946 0.00000 0.00000 0.00000 0.00000 2.04946 R30 2.57046 -0.00000 0.00000 0.00000 0.00000 2.57046 R31 2.61316 -0.00000 0.00000 -0.00000 -0.00000 2.61316 R32 2.04186 -0.00000 0.00000 -0.00000 -0.00000 2.04186 R33 2.63261 -0.00000 0.00000 -0.00000 -0.00000 2.63261 R34 2.03518 -0.00000 0.00000 -0.00000 -0.00000 2.03518 R35 2.77465 -0.00000 0.00000 -0.00000 -0.00000 2.77465 R36 2.64018 -0.00000 0.00000 -0.00000 -0.00000 2.64018 R37 2.64122 -0.00000 0.00000 -0.00000 -0.00000 2.64122 R38 2.61167 -0.00000 0.00000 -0.00000 -0.00000 2.61167 R39 2.04217 -0.00000 0.00000 0.00000 0.00000 2.04217 R40 2.64088 0.00000 0.00000 0.00000 0.00000 2.64088 R41 2.04100 -0.00000 0.00000 -0.00000 -0.00000 2.04100 R42 2.64127 -0.00000 0.00000 0.00000 0.00000 2.64127 R43 2.69881 -0.00000 0.00000 -0.00000 -0.00000 2.69881 R44 2.61109 -0.00000 0.00000 -0.00000 -0.00000 2.61109 R45 2.04124 -0.00000 0.00000 -0.00000 -0.00000 2.04124 R46 2.04053 -0.00000 0.00000 0.00000 0.00000 2.04053 A1 1.55286 0.00000 0.00000 0.00000 0.00000 1.55286 A2 1.89948 -0.00000 0.00000 -0.00000 -0.00000 1.89948 A3 1.78828 0.00000 0.00000 0.00000 0.00000 1.78828 A4 1.78391 -0.00000 0.00000 -0.00000 -0.00000 1.78391 A5 1.91521 0.00000 0.00000 0.00000 0.00000 1.91521 A6 2.10281 0.00000 0.00000 -0.00000 -0.00000 2.10281 A7 2.25650 -0.00000 0.00000 -0.00000 -0.00000 2.25650 A8 1.95894 0.00000 0.00000 -0.00000 -0.00000 1.95894 A9 2.01197 0.00000 0.00000 0.00000 0.00000 2.01197 A10 2.15007 0.00000 0.00000 0.00000 0.00000 2.15007 A11 2.12112 -0.00000 0.00000 -0.00000 -0.00000 2.12112 A12 1.92524 -0.00000 0.00000 -0.00000 -0.00000 1.92524 A13 2.21875 -0.00000 0.00000 -0.00000 -0.00000 2.21875 A14 2.13919 0.00000 0.00000 0.00000 0.00000 2.13919 A15 1.93450 -0.00000 0.00000 -0.00000 -0.00000 1.93450 A16 1.87756 0.00000 0.00000 0.00000 0.00000 1.87756 A17 1.91910 0.00000 0.00000 -0.00000 -0.00000 1.91910 A18 1.92570 0.00000 0.00000 0.00000 0.00000 1.92570 A19 1.88581 0.00000 0.00000 -0.00000 -0.00000 1.88581 A20 1.92151 -0.00000 0.00000 0.00000 0.00000 1.92151 A21 1.83263 -0.00000 0.00000 -0.00000 -0.00000 1.83263 A22 1.94308 -0.00000 0.00000 -0.00000 -0.00000 1.94308 A23 1.95931 0.00000 0.00000 0.00000 0.00000 1.95931 A24 1.91532 0.00000 0.00000 -0.00000 -0.00000 1.91532 A25 1.97051 -0.00000 0.00000 -0.00000 -0.00000 1.97051 A26 1.84494 -0.00000 0.00000 0.00000 0.00000 1.84494 A27 2.09276 -0.00000 0.00000 -0.00000 -0.00000 2.09276 A28 2.11351 0.00000 0.00000 0.00000 0.00000 2.11351 A29 2.07288 0.00000 0.00000 0.00000 0.00000 2.07288 A30 2.07531 0.00000 0.00000 -0.00000 -0.00000 2.07531 A31 2.13493 -0.00000 0.00000 0.00000 0.00000 2.13493 A32 2.07045 0.00000 0.00000 -0.00000 -0.00000 2.07045 A33 2.06678 0.00000 0.00000 0.00000 0.00000 2.06678 A34 2.08972 0.00000 0.00000 0.00000 0.00000 2.08972 A35 2.12474 -0.00000 0.00000 -0.00000 -0.00000 2.12474 A36 2.05626 0.00000 0.00000 -0.00000 -0.00000 2.05626 A37 2.07205 0.00000 0.00000 0.00000 0.00000 2.07205 A38 2.15264 -0.00000 0.00000 -0.00000 -0.00000 2.15264 A39 2.11738 -0.00000 0.00000 0.00000 0.00000 2.11738 A40 2.05698 0.00000 0.00000 0.00000 0.00000 2.05698 A41 2.11133 -0.00000 0.00000 -0.00000 -0.00000 2.11133 A42 2.11337 -0.00000 0.00000 -0.00000 -0.00000 2.11337 A43 2.22921 0.00000 0.00000 0.00000 0.00000 2.22921 A44 2.04357 -0.00000 0.00000 -0.00000 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0.00000 0.00000 -0.00000 -0.00000 2.09162 A64 2.09527 0.00000 0.00000 0.00000 0.00000 2.09527 A65 2.09238 -0.00000 0.00000 -0.00000 -0.00000 2.09238 A66 2.09554 0.00000 0.00000 -0.00000 -0.00000 2.09554 A67 2.09022 0.00000 0.00000 -0.00000 -0.00000 2.09022 A68 2.09117 -0.00000 0.00000 -0.00000 -0.00000 2.09117 A69 2.10179 0.00000 0.00000 0.00000 0.00000 2.10179 A70 2.10512 -0.00000 0.00000 -0.00000 -0.00000 2.10512 A71 2.07568 -0.00000 0.00000 0.00000 0.00000 2.07568 A72 2.10239 0.00000 0.00000 0.00000 0.00000 2.10239 A73 3.14039 -0.00000 0.00000 -0.00000 -0.00000 3.14039 A74 3.14133 0.00000 0.00000 -0.00000 -0.00000 3.14133 D1 -0.00331 -0.00000 0.00000 -0.00000 -0.00000 -0.00331 D2 3.08612 -0.00000 0.00000 -0.00000 -0.00000 3.08612 D3 -0.00231 0.00000 0.00000 -0.00000 -0.00000 -0.00231 D4 3.13036 0.00000 0.00000 -0.00000 -0.00000 3.13036 D5 -2.86312 0.00000 0.00000 0.00000 0.00000 -2.86311 D6 -0.79163 0.00000 0.00000 0.00000 0.00000 -0.79163 D7 1.27285 0.00000 0.00000 0.00000 0.00000 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0.00000 -3.13603 D63 -3.10264 -0.00000 0.00000 -0.00000 -0.00000 -3.10264 D64 0.10829 -0.00000 0.00000 -0.00000 -0.00000 0.10828 D65 0.10687 -0.00000 0.00000 -0.00000 -0.00000 0.10687 D66 -2.96539 -0.00000 0.00000 -0.00000 -0.00000 -2.96539 D67 -0.04617 0.00000 0.00000 0.00000 0.00000 -0.04617 D68 3.02264 0.00000 0.00000 0.00000 0.00000 3.02264 D69 3.03001 0.00000 0.00000 0.00000 0.00000 3.03001 D70 -0.05150 -0.00000 0.00000 -0.00000 -0.00000 -0.05150 D71 0.09394 0.00000 0.00000 0.00000 0.00000 0.09394 D72 -3.10423 0.00000 0.00000 -0.00000 -0.00000 -3.10423 D73 -3.07043 0.00000 0.00000 0.00000 0.00000 -3.07043 D74 0.01459 0.00000 0.00000 -0.00000 -0.00000 0.01459 D75 0.00762 -0.00000 0.00000 0.00000 0.00000 0.00763 D76 3.13738 0.00000 0.00000 -0.00000 -0.00000 3.13737 D77 -3.12421 0.00000 0.00000 0.00001 0.00001 -3.12421 D78 0.00554 0.00000 0.00000 0.00000 0.00000 0.00554 D79 -3.06109 0.00000 0.00000 0.00004 0.00004 -3.06104 D80 0.08036 0.00000 0.00000 0.00004 0.00004 0.08040 D81 0.09294 0.00000 0.00000 0.00005 0.00005 0.09298 D82 -3.04881 0.00000 0.00000 0.00005 0.00005 -3.04876 D83 -3.13844 -0.00000 0.00000 0.00000 0.00000 -3.13844 D84 0.01037 0.00000 0.00000 0.00000 0.00000 0.01038 D85 0.00330 -0.00000 0.00000 0.00000 0.00000 0.00331 D86 -3.13107 0.00000 0.00000 0.00001 0.00001 -3.13106 D87 3.13867 -0.00000 0.00000 -0.00000 -0.00000 3.13867 D88 -0.00176 0.00000 0.00000 -0.00000 -0.00000 -0.00176 D89 -0.00307 -0.00000 0.00000 -0.00000 -0.00000 -0.00307 D90 3.13969 0.00000 0.00000 -0.00000 -0.00000 3.13968 D91 -0.00119 0.00000 0.00000 -0.00000 -0.00000 -0.00119 D92 -3.14033 0.00000 0.00000 0.00000 0.00000 -3.14033 D93 3.13331 0.00000 0.00000 -0.00000 -0.00000 3.13330 D94 -0.00583 -0.00000 0.00000 -0.00000 -0.00000 -0.00583 D95 -0.00119 -0.00000 0.00000 -0.00000 -0.00000 -0.00119 D96 3.14154 -0.00000 0.00000 -0.00000 -0.00000 3.14154 D97 3.13796 -0.00000 0.00000 -0.00000 -0.00000 3.13796 D98 -0.00250 -0.00000 0.00000 -0.00000 -0.00000 -0.00250 D99 0.00142 -0.00000 0.00000 0.00000 0.00000 0.00142 D100 -3.14100 -0.00000 0.00000 0.00000 0.00000 -3.14100 D101 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D102 -0.00054 -0.00000 0.00000 -0.00000 -0.00000 -0.00054 D103 0.00073 0.00000 0.00000 0.00000 0.00000 0.00073 D104 3.14114 -0.00000 0.00000 0.00000 0.00000 3.14114 D105 -3.14003 0.00000 0.00000 0.00000 0.00000 -3.14003 D106 0.00038 -0.00000 0.00000 0.00000 0.00000 0.00038 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=-6.067571D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230413 5.330083 7.763596 2 9 0 -0.203578 7.355445 1.467813 3 9 0 3.054943 10.102379 4.835543 4 8 0 2.795737 5.892481 5.092399 5 1 0 1.848576 5.713665 5.056486 6 7 0 4.825371 6.250004 1.486283 7 7 0 4.794782 8.246438 2.543004 8 7 0 4.713262 7.233235 3.433531 9 7 0 1.924306 7.702738 8.770838 10 7 0 -0.168174 9.200034 15.905343 11 6 0 4.864257 7.603931 1.395709 12 6 0 4.719664 6.055146 2.783238 13 6 0 4.478085 7.503262 4.826040 14 6 0 2.992691 7.285279 5.184377 15 6 0 2.086297 8.055943 4.170264 16 6 0 1.291248 7.347101 3.270548 17 6 0 0.557318 8.048044 2.330700 18 6 0 0.529610 9.442655 2.312420 19 6 0 1.357728 10.111262 3.179560 20 6 0 2.141007 9.441476 4.067298 21 6 0 2.641612 7.810410 6.510102 22 6 0 2.259314 7.094468 7.629692 23 6 0 1.765541 5.490817 9.380487 24 6 0 1.654978 6.829082 9.751420 25 6 0 1.266451 7.316553 11.080809 26 6 0 1.070491 6.442320 12.152851 27 6 0 0.701268 6.922708 13.394995 28 6 0 0.523252 8.296110 13.582260 29 6 0 0.719682 9.179043 12.516704 30 6 0 1.088477 8.688655 11.278689 31 6 0 0.141666 8.795876 14.864535 32 1 0 4.952243 8.129947 0.460010 33 1 0 4.647775 5.110988 3.294408 34 1 0 1.281008 6.268630 3.235133 35 1 0 -0.185309 9.941278 1.667080 36 1 0 2.660968 8.883475 6.635187 37 1 0 1.585616 4.618595 9.986064 38 1 0 1.211467 5.378271 12.027275 39 1 0 0.551863 6.243780 14.221579 40 1 0 0.581575 10.239927 12.665827 41 1 0 1.242797 9.360571 10.447614 42 1 0 4.763428 8.531812 5.012636 43 1 0 5.075296 6.832085 5.440656 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.047218 0.000000 3 F 5.659342 5.431870 0.000000 4 O 2.787683 4.926842 4.225684 0.000000 5 H 2.760685 4.448072 4.556857 0.964561 0.000000 6 N 6.854540 5.149045 5.403032 4.153469 4.679243 7 N 6.506588 5.189750 3.424514 4.004586 4.627381 8 N 5.341908 5.296630 3.598285 2.868164 3.626224 9 N 2.595714 7.614636 4.745857 4.191341 4.214091 10 N 9.328333 14.554931 11.564738 11.689501 11.572370 11 C 7.256549 5.074436 4.620424 4.568736 5.105754 12 C 5.614807 5.259223 4.833566 3.010014 3.677963 13 C 4.289985 5.763463 2.963248 2.344325 3.189057 14 C 3.325090 4.902439 2.839298 1.409658 1.948159 15 C 4.512551 3.610743 2.359825 2.456462 2.515585 16 C 5.013768 2.341886 3.626484 2.774625 2.483606 17 C 6.301025 1.342844 4.090558 4.157397 3.813998 18 C 7.037137 2.367988 3.630247 5.046518 4.814035 19 C 6.680916 3.600317 2.371265 4.850251 4.806521 20 C 5.529391 4.075037 1.364651 3.751648 3.867891 21 C 2.809333 5.807476 2.868469 2.389997 2.671749 22 C 1.769695 6.640986 4.181844 2.858387 2.949019 23 C 1.690052 8.364489 6.601937 4.428356 4.330536 24 C 2.555302 8.505846 6.069614 4.887231 4.829497 25 C 3.984870 9.724823 7.068442 6.342535 6.261037 26 C 4.674190 10.799402 8.418853 7.288949 7.175985 27 C 6.048751 11.969280 9.429438 8.624457 8.503460 28 C 6.750449 12.172631 9.283163 9.111496 9.006349 29 C 6.299908 11.236365 8.081226 8.380441 8.302897 30 C 4.993987 9.984995 6.883293 7.000251 6.938597 31 C 8.172999 13.478360 10.524961 10.534155 10.421679 32 H 8.281906 5.310180 5.160962 5.578154 6.049691 33 H 5.085792 5.648864 5.461337 2.696952 3.362090 34 H 4.721145 2.551192 4.517277 2.425969 1.986817 35 H 8.016629 2.593563 4.534792 6.083765 5.787700 36 H 3.753036 6.102643 2.208996 3.368145 3.633177 37 H 2.421021 9.124262 7.665421 5.199532 5.056587 38 H 4.384008 10.835765 8.799807 7.132098 7.007874 39 H 6.734829 12.824392 10.452362 9.407461 9.271539 40 H 7.131416 11.590177 8.212783 9.008862 8.943959 41 H 4.942082 9.313933 5.943861 6.566399 6.536907 42 H 4.922907 6.214560 2.327438 3.293059 4.054656 43 H 3.968049 6.627511 3.891377 2.490086 3.436593 6 7 8 9 10 6 N 0.000000 7 N 2.259058 0.000000 8 N 2.184281 1.351394 0.000000 9 N 7.974418 6.879038 6.040327 0.000000 10 N 15.541797 14.286091 13.536721 7.584295 0.000000 11 C 1.357510 1.316787 2.076760 7.940126 15.440285 12 C 1.315764 2.205701 1.345666 6.810282 14.351688 13 C 3.584025 2.421747 1.437812 4.703511 12.133331 14 C 4.255163 3.338894 2.455308 3.765424 11.340038 15 C 4.238832 3.165463 2.849662 4.616955 12.004318 16 C 4.108192 3.689563 3.427784 5.548011 12.853066 17 C 4.707681 4.247415 4.376302 6.592668 13.642740 18 C 5.415633 4.435741 4.862239 6.832544 13.612984 19 C 5.459034 3.961832 4.427996 6.114277 12.849290 20 C 4.904379 3.285439 3.448838 5.019308 12.063578 21 C 5.695825 4.534769 3.753685 2.374247 9.904368 22 C 6.711128 5.799140 4.863011 1.335828 8.877641 23 C 8.500433 7.970001 6.862314 2.299885 7.750567 24 C 8.871257 7.989276 7.030801 1.340654 6.842227 25 C 10.288749 9.284821 8.388581 2.432668 5.374177 26 C 11.309809 10.462999 9.482714 3.708863 4.818763 27 C 12.620545 11.673681 10.743523 4.846349 3.499142 28 C 13.000285 11.836959 11.030983 5.046268 2.586864 29 C 12.128731 10.814383 10.111324 4.202631 3.503085 30 C 10.761162 9.499708 8.763779 2.821340 4.821474 31 C 14.401256 13.182317 12.410043 6.442507 1.158718 32 H 2.145581 2.092183 3.114969 8.855551 16.307117 33 H 2.144345 3.227579 2.127810 6.642721 14.104940 34 H 3.952383 4.091134 3.570741 5.754522 13.085392 35 H 6.226162 5.333013 5.869398 7.741118 14.257555 36 H 6.175032 4.658856 4.145577 2.549081 9.697425 37 H 9.241417 8.880267 7.717137 3.332180 7.687862 38 H 11.177330 10.536504 9.463397 4.063947 5.616822 39 H 13.433193 12.585791 11.605096 5.807128 3.477492 40 H 12.606010 11.144355 10.552076 4.838511 3.483958 41 H 10.139818 8.737319 8.109688 2.454474 5.639452 42 H 4.200672 2.486263 2.045090 4.782474 11.975737 43 H 4.004790 3.236583 2.078591 4.666571 11.941978 11 12 13 14 15 11 C 0.000000 12 C 2.084437 0.000000 13 C 3.453467 2.515639 0.000000 14 C 4.237724 3.203301 1.543477 0.000000 15 C 3.952156 3.586315 2.540896 1.563297 0.000000 16 C 4.043189 3.696032 3.549630 2.561537 1.394291 17 C 4.429579 4.636977 4.679309 3.828358 2.392036 18 C 4.796919 5.408645 5.066556 4.355362 2.792459 19 C 4.665253 5.283159 4.387390 3.831263 2.395129 20 C 4.234389 4.445842 3.129584 2.573406 1.390431 21 C 5.580305 4.613976 2.510585 1.468524 2.417334 22 C 6.775531 5.533682 3.598683 2.560042 3.594720 23 C 8.821789 7.250448 5.670169 4.725814 5.816285 24 C 8.984307 7.651591 5.716977 4.780739 5.730665 25 C 10.335761 9.075545 7.033604 6.144004 6.998176 26 C 11.465518 10.062605 8.149814 7.277710 8.207151 27 C 12.719175 11.380227 9.382344 8.532076 9.396711 28 C 12.955132 11.800452 9.640576 8.811602 9.543922 29 C 11.972260 10.977201 8.722393 7.906701 8.531825 30 C 10.635151 9.606955 7.384530 6.537287 7.205947 31 C 14.322460 13.207097 11.011211 10.203710 10.894793 32 H 1.077018 3.123504 4.436190 5.183914 4.688829 33 H 3.141129 1.076057 2.845640 3.322474 4.000132 34 H 4.243370 3.474787 3.778440 2.786214 2.171969 35 H 5.570902 6.356617 6.137605 5.433727 3.870479 36 H 5.826135 5.203383 2.912030 2.183831 2.662875 37 H 9.667260 7.985402 6.581302 5.669855 6.774184 38 H 11.459783 9.910491 8.188050 7.323570 8.346728 39 H 13.599621 12.175459 10.260491 9.418778 10.327989 40 H 12.341207 11.502249 9.172480 8.397351 8.899919 41 H 9.906449 9.041964 6.746761 5.922046 6.466735 42 H 3.735411 3.332568 1.083584 2.172291 2.846590 43 H 4.123334 2.791412 1.088527 2.146697 3.470712 16 17 18 19 20 16 C 0.000000 17 C 1.383217 0.000000 18 C 2.426819 1.395005 0.000000 19 C 2.766458 2.370251 1.372862 0.000000 20 C 2.396520 2.732307 2.382478 1.360228 0.000000 21 C 3.540176 4.676340 4.974466 4.246739 2.979643 22 C 4.472484 5.646718 6.064590 5.451383 4.267680 23 C 6.403287 7.595967 8.191588 7.743792 6.631640 24 C 6.511708 7.599856 7.964668 7.351898 6.274557 25 C 7.810360 8.809220 9.052507 8.381435 7.380344 26 C 8.930995 9.965759 10.301876 9.698639 8.690058 27 C 10.150498 11.122308 11.366753 10.721610 9.768468 28 C 10.383729 11.254346 11.328014 10.592794 9.719233 29 C 9.443203 10.249888 10.209458 9.405232 8.572134 30 C 8.122266 8.986602 9.015255 8.227526 7.326576 31 C 11.740571 12.563002 12.574753 11.821492 10.999749 32 H 4.681331 4.777192 4.971349 4.923627 4.757697 33 H 4.033242 5.127073 6.056973 5.986681 5.063040 34 H 1.079101 2.123215 3.389754 3.843800 3.391025 35 H 3.388375 2.139210 1.084526 2.167361 3.379733 36 H 3.944284 4.863322 4.851978 3.891947 2.678764 37 H 7.254623 8.451220 9.125323 8.749276 7.655092 38 H 8.975685 10.078649 10.552846 10.035171 8.985260 39 H 11.031278 12.026987 12.331317 11.727447 10.763831 40 H 9.856132 10.565027 10.384189 9.518835 8.775195 41 H 7.454306 8.250873 8.166809 7.307623 6.443738 42 H 4.061335 5.011804 5.103530 4.177753 2.932276 43 H 4.392451 5.618052 6.104441 5.448474 4.159938 21 22 23 24 25 21 C 0.000000 22 C 1.382826 0.000000 23 C 3.793036 2.425034 0.000000 24 C 3.527406 2.222022 1.393115 0.000000 25 C 4.798575 3.597958 2.544307 1.468283 0.000000 26 C 6.015040 4.722030 3.012384 2.501616 1.397126 27 C 7.207961 5.974590 4.393093 3.767488 2.414540 28 C 7.398565 6.315926 5.202677 4.255386 2.787317 29 C 6.453389 5.531618 4.953049 3.747518 2.414461 30 C 5.091460 4.150599 3.779915 2.472142 1.397675 31 C 8.775957 7.728012 6.605692 5.683514 4.215462 32 H 6.484191 7.728417 9.833361 9.944572 11.271559 33 H 4.653198 5.332319 6.744768 7.321317 8.770741 34 H 3.867008 4.577253 6.213303 6.551027 7.915363 35 H 5.998912 7.045087 9.116417 8.856013 9.880034 36 H 1.080505 2.085884 4.455175 3.865676 4.915635 37 H 4.835817 3.483720 1.076972 2.223988 2.929046 38 H 6.196758 4.835499 2.706502 2.735154 2.157721 39 H 8.141761 6.862364 5.047390 4.641311 3.394985 40 H 6.931036 6.170200 5.894852 4.613006 3.395210 41 H 4.456869 3.756223 4.048088 2.657633 2.139977 42 H 2.695353 3.896861 6.108444 5.917586 7.108334 43 H 2.832605 3.576377 5.317494 5.502842 6.823000 26 27 28 29 30 26 C 0.000000 27 C 1.382035 0.000000 28 C 2.404001 1.397495 0.000000 29 C 2.783004 2.421319 1.397700 0.000000 30 C 2.410499 2.783389 2.404165 1.381727 0.000000 31 C 3.708796 2.445703 1.428147 2.448107 3.710288 32 H 12.435378 13.669018 13.850524 12.821039 11.501507 33 H 9.645798 10.994503 11.532414 10.818028 9.445478 34 H 8.921893 10.197387 10.571088 9.743364 8.401927 35 H 11.125248 12.142561 12.049072 10.913952 9.776227 36 H 6.239669 7.306164 7.292232 6.200660 4.906403 37 H 2.878592 4.208541 5.252177 5.286934 4.299235 38 H 1.080668 2.125146 3.377189 3.863582 3.396197 39 H 2.141969 1.080049 2.149792 3.398608 3.863415 40 H 3.863159 3.398522 2.149807 1.080178 2.141855 41 H 3.384334 3.863093 3.387746 2.141900 1.079801 42 H 8.305807 9.452740 9.564157 8.548790 7.265898 43 H 7.825851 9.078096 9.441937 8.634236 7.309186 31 32 33 34 35 31 C 0.000000 32 H 15.201166 0.000000 33 H 12.951882 4.152184 0.000000 34 H 11.955252 4.964251 3.560726 0.000000 35 H 13.251101 5.579640 7.024144 4.254083 0.000000 36 H 8.606783 6.629522 5.416629 4.505782 5.822570 37 H 6.582868 10.696237 7.375468 6.956326 10.033575 38 H 4.568867 12.464620 9.388429 8.837382 11.406386 39 H 2.663615 14.570579 11.724452 11.010643 13.108408 40 H 2.667043 13.135324 11.430813 10.256626 11.029494 41 H 4.586999 10.725048 8.990060 7.847384 8.914846 42 H 10.885325 4.574227 3.829846 4.517606 6.137535 43 H 10.816962 5.148439 2.784121 4.424753 7.181986 36 37 38 39 40 36 H 0.000000 37 H 5.529373 0.000000 38 H 6.592580 2.209895 0.000000 39 H 8.304797 4.652898 2.449318 0.000000 40 H 6.521691 6.307820 4.943704 4.288407 0.000000 41 H 4.095537 4.776703 4.284276 4.943136 2.476075 42 H 2.678932 7.081436 8.471505 10.381570 8.886893 43 H 3.385866 6.143137 7.773435 9.895057 9.165697 41 42 43 41 H 0.000000 42 H 6.528450 0.000000 43 H 6.793446 1.780319 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3366379 0.0584630 0.0557306 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.4821765625 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.4469305824 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-47478.chk" B after Tr= -0.000040 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= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3358. Iteration 1 A*A^-1 deviation from orthogonality is 2.65D-15 for 3308 2647. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1741. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3154 1081. Error on total polarization charges = 0.00602 SCF Done: E(RPW6B95D3) = -1756.79213802 A.U. after 5 cycles NFock= 5 Conv=0.58D-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 -0.000000588 -0.000000086 -0.000000181 2 9 -0.000000981 0.000001123 0.000000385 3 9 0.000000511 -0.000000136 0.000000047 4 8 -0.000000847 -0.000000080 -0.000000167 5 1 -0.000000926 0.000000206 -0.000000044 6 7 -0.000001425 -0.000000462 -0.000000579 7 7 -0.000000539 -0.000000569 -0.000000417 8 7 -0.000000733 -0.000000567 -0.000000462 9 7 0.000000359 -0.000000012 0.000000006 10 7 0.000002026 0.000000130 0.000000494 11 6 -0.000000847 -0.000000462 -0.000000446 12 6 -0.000001096 -0.000000523 -0.000000513 13 6 -0.000000425 -0.000000605 -0.000000387 14 6 -0.000000373 -0.000000066 -0.000000200 15 6 -0.000000298 0.000000136 0.000000098 16 6 -0.000000661 0.000000551 0.000000127 17 6 -0.000000622 0.000000897 0.000000296 18 6 -0.000000163 0.000000843 0.000000453 19 6 0.000000110 0.000000454 0.000000216 20 6 0.000000047 0.000000175 0.000000108 21 6 0.000000003 -0.000000157 -0.000000137 22 6 -0.000000057 -0.000000090 0.000000027 23 6 -0.000000220 -0.000000058 -0.000000125 24 6 0.000000233 -0.000000045 0.000000069 25 6 0.000000603 0.000000007 0.000000134 26 6 0.000000523 -0.000000020 0.000000079 27 6 0.000000857 0.000000041 0.000000216 28 6 0.000001344 0.000000061 0.000000329 29 6 0.000001453 0.000000094 0.000000380 30 6 0.000001099 0.000000029 0.000000233 31 6 0.000001722 0.000000102 0.000000436 32 1 -0.000000918 -0.000000452 -0.000000435 33 1 -0.000001389 -0.000000548 -0.000000581 34 1 -0.000001044 0.000000528 0.000000060 35 1 -0.000000117 0.000001079 0.000000577 36 1 0.000000355 -0.000000121 0.000000010 37 1 -0.000000422 -0.000000035 -0.000000105 38 1 0.000000149 -0.000000051 0.000000009 39 1 0.000000796 0.000000010 0.000000181 40 1 0.000001816 0.000000119 0.000000448 41 1 0.000001169 0.000000062 0.000000268 42 1 -0.000000017 -0.000000674 -0.000000374 43 1 -0.000000470 -0.000000827 -0.000000531 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002026 RMS 0.000000594 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 0.000000025 Search for a local minimum. Step number 205 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 205 DE= 2.68D-11 DEPred=-6.07D-12 R=-4.42D+00 Trust test=-4.42D+00 RLast= 9.25D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 0 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 Eigenvalues --- 0.00118 0.00374 0.00562 0.00670 0.01092 Eigenvalues --- 0.01192 0.01448 0.01524 0.01620 0.01842 Eigenvalues --- 0.01854 0.01887 0.01987 0.02093 0.02122 Eigenvalues --- 0.02124 0.02156 0.02182 0.02189 0.02216 Eigenvalues --- 0.02229 0.02235 0.02254 0.02260 0.02309 Eigenvalues --- 0.02316 0.02379 0.02430 0.02508 0.02523 Eigenvalues --- 0.02589 0.03442 0.04340 0.05220 0.05444 Eigenvalues --- 0.05612 0.06220 0.06337 0.07063 0.07480 Eigenvalues --- 0.08066 0.08121 0.09301 0.12795 0.13340 Eigenvalues --- 0.15384 0.15740 0.15838 0.15917 0.15987 Eigenvalues --- 0.16002 0.16007 0.16011 0.16043 0.16127 Eigenvalues --- 0.16250 0.16658 0.19948 0.21680 0.22053 Eigenvalues --- 0.22840 0.23067 0.23343 0.23425 0.23656 Eigenvalues --- 0.23944 0.24360 0.24790 0.24909 0.24939 Eigenvalues --- 0.25208 0.25849 0.25875 0.26305 0.26692 Eigenvalues --- 0.27597 0.31336 0.33003 0.34352 0.34673 Eigenvalues --- 0.34937 0.35396 0.35500 0.35800 0.35862 Eigenvalues --- 0.35884 0.35951 0.35999 0.36098 0.36286 Eigenvalues --- 0.36454 0.36566 0.37041 0.38380 0.39857 Eigenvalues --- 0.40607 0.41202 0.41747 0.42306 0.43012 Eigenvalues --- 0.43751 0.44637 0.45067 0.46122 0.46270 Eigenvalues --- 0.46810 0.47257 0.47452 0.47828 0.49460 Eigenvalues --- 0.49959 0.51695 0.52344 0.52817 0.53536 Eigenvalues --- 0.53623 0.54434 0.54755 0.56347 0.57064 Eigenvalues --- 0.60987 0.67491 1.28703 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 205 204 203 202 201 200 199 198 197 196 RFO step: Lambda=-8.69274532D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.17850229D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002704 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34424 -0.00000 0.00000 -0.00000 -0.00000 3.34424 R2 3.19374 -0.00000 0.00000 -0.00000 -0.00000 3.19374 R3 2.53761 -0.00000 0.00000 -0.00000 -0.00000 2.53761 R4 2.57882 0.00000 0.00000 0.00000 0.00000 2.57882 R5 1.82276 0.00000 0.00000 0.00000 0.00000 1.82276 R6 2.66387 0.00000 0.00000 0.00000 0.00000 2.66387 R7 2.56532 -0.00000 0.00000 0.00000 0.00000 2.56532 R8 2.48643 0.00000 0.00000 0.00000 0.00000 2.48643 R9 2.55376 0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48837 -0.00000 0.00000 -0.00000 -0.00000 2.48837 R11 2.54294 -0.00000 0.00000 -0.00000 -0.00000 2.54294 R12 2.71707 0.00000 0.00000 0.00000 0.00000 2.71707 R13 2.52435 -0.00000 0.00000 -0.00000 -0.00000 2.52435 R14 2.53347 0.00000 0.00000 0.00000 0.00000 2.53347 R15 2.18966 -0.00000 0.00000 -0.00000 -0.00000 2.18966 R16 2.03527 -0.00000 0.00000 0.00000 0.00000 2.03527 R17 2.03345 0.00000 0.00000 0.00000 0.00000 2.03345 R18 2.91675 0.00000 0.00000 -0.00000 -0.00000 2.91675 R19 2.04768 0.00000 0.00000 0.00000 0.00000 2.04768 R20 2.05702 0.00000 0.00000 0.00000 0.00000 2.05702 R21 2.95420 -0.00000 0.00000 -0.00000 -0.00000 2.95420 R22 2.77511 -0.00000 0.00000 -0.00000 -0.00000 2.77511 R23 2.63483 -0.00000 0.00000 0.00000 0.00000 2.63483 R24 2.62753 -0.00000 0.00000 0.00000 0.00000 2.62753 R25 2.61390 0.00000 0.00000 -0.00000 -0.00000 2.61390 R26 2.03921 0.00000 0.00000 0.00000 0.00000 2.03921 R27 2.63618 -0.00000 0.00000 -0.00000 -0.00000 2.63618 R28 2.59433 -0.00000 0.00000 -0.00000 -0.00000 2.59433 R29 2.04946 -0.00000 0.00000 -0.00000 -0.00000 2.04946 R30 2.57046 0.00000 0.00000 0.00000 0.00000 2.57046 R31 2.61316 0.00000 0.00000 0.00000 0.00000 2.61316 R32 2.04186 0.00000 0.00000 0.00000 0.00000 2.04186 R33 2.63261 0.00000 0.00000 0.00000 0.00000 2.63261 R34 2.03518 0.00000 0.00000 0.00000 0.00000 2.03518 R35 2.77465 0.00000 0.00000 0.00000 0.00000 2.77465 R36 2.64018 0.00000 0.00000 0.00000 0.00000 2.64018 R37 2.64122 0.00000 0.00000 0.00000 0.00000 2.64122 R38 2.61167 0.00000 0.00000 0.00000 0.00000 2.61167 R39 2.04217 0.00000 0.00000 -0.00000 -0.00000 2.04217 R40 2.64088 0.00000 0.00000 -0.00000 -0.00000 2.64088 R41 2.04100 0.00000 0.00000 0.00000 0.00000 2.04100 R42 2.64127 0.00000 0.00000 -0.00000 -0.00000 2.64127 R43 2.69881 0.00000 0.00000 0.00000 0.00000 2.69881 R44 2.61109 0.00000 0.00000 0.00000 0.00000 2.61109 R45 2.04124 0.00000 0.00000 0.00000 0.00000 2.04124 R46 2.04053 0.00000 0.00000 -0.00000 -0.00000 2.04053 A1 1.55286 -0.00000 0.00000 -0.00000 -0.00000 1.55286 A2 1.89948 0.00000 0.00000 0.00000 0.00000 1.89948 A3 1.78828 0.00000 0.00000 -0.00000 -0.00000 1.78828 A4 1.78391 0.00000 0.00000 0.00000 0.00000 1.78391 A5 1.91521 -0.00000 0.00000 -0.00000 -0.00000 1.91521 A6 2.10281 -0.00000 0.00000 0.00000 0.00000 2.10281 A7 2.25650 0.00000 0.00000 0.00000 0.00000 2.25650 A8 1.95894 -0.00000 0.00000 0.00000 0.00000 1.95894 A9 2.01197 -0.00000 0.00000 -0.00000 -0.00000 2.01197 A10 2.15007 -0.00000 0.00000 -0.00000 -0.00000 2.15007 A11 2.12112 0.00000 0.00000 0.00000 0.00000 2.12112 A12 1.92524 0.00000 0.00000 0.00000 0.00000 1.92524 A13 2.21875 0.00000 0.00000 0.00000 0.00000 2.21875 A14 2.13919 -0.00000 0.00000 -0.00000 -0.00000 2.13919 A15 1.93450 0.00000 0.00000 0.00000 0.00000 1.93450 A16 1.87756 -0.00000 0.00000 -0.00000 -0.00000 1.87756 A17 1.91910 -0.00000 0.00000 0.00000 0.00000 1.91910 A18 1.92570 -0.00000 0.00000 -0.00000 -0.00000 1.92570 A19 1.88581 -0.00000 0.00000 0.00000 0.00000 1.88581 A20 1.92151 0.00000 0.00000 -0.00000 -0.00000 1.92151 A21 1.83263 0.00000 0.00000 0.00000 0.00000 1.83263 A22 1.94308 0.00000 0.00000 0.00000 0.00000 1.94308 A23 1.95931 -0.00000 0.00000 -0.00000 -0.00000 1.95931 A24 1.91532 -0.00000 0.00000 0.00000 0.00000 1.91532 A25 1.97051 0.00000 0.00000 0.00000 0.00000 1.97051 A26 1.84494 0.00000 0.00000 -0.00000 -0.00000 1.84494 A27 2.09276 0.00000 0.00000 0.00000 0.00000 2.09276 A28 2.11351 -0.00000 0.00000 -0.00000 -0.00000 2.11351 A29 2.07288 -0.00000 0.00000 -0.00000 -0.00000 2.07288 A30 2.07531 -0.00000 0.00000 0.00000 0.00000 2.07531 A31 2.13493 0.00000 0.00000 -0.00000 -0.00000 2.13493 A32 2.07045 -0.00000 0.00000 0.00000 0.00000 2.07045 A33 2.06678 -0.00000 0.00000 -0.00000 -0.00000 2.06678 A34 2.08972 -0.00000 0.00000 -0.00000 -0.00000 2.08972 A35 2.12474 0.00000 0.00000 0.00000 0.00000 2.12474 A36 2.05626 -0.00000 0.00000 0.00000 0.00000 2.05626 A37 2.07205 -0.00000 0.00000 -0.00000 -0.00000 2.07205 A38 2.15264 0.00000 0.00000 0.00000 0.00000 2.15264 A39 2.11738 0.00000 0.00000 -0.00000 -0.00000 2.11738 A40 2.05698 -0.00000 0.00000 -0.00000 -0.00000 2.05698 A41 2.11133 0.00000 0.00000 0.00000 0.00000 2.11133 A42 2.11337 0.00000 0.00000 0.00000 0.00000 2.11337 A43 2.22921 -0.00000 0.00000 -0.00000 -0.00000 2.22921 A44 2.04357 0.00000 0.00000 0.00000 0.00000 2.04357 A45 2.01020 0.00000 0.00000 0.00000 0.00000 2.01020 A46 1.96628 0.00000 0.00000 0.00000 0.00000 1.96628 A47 2.19193 -0.00000 0.00000 -0.00000 -0.00000 2.19193 A48 2.12377 0.00000 0.00000 0.00000 0.00000 2.12377 A49 1.94758 0.00000 0.00000 0.00000 0.00000 1.94758 A50 2.10236 -0.00000 0.00000 -0.00000 -0.00000 2.10236 A51 2.23321 0.00000 0.00000 0.00000 0.00000 2.23321 A52 1.99908 -0.00000 0.00000 -0.00000 -0.00000 1.99908 A53 2.09328 -0.00000 0.00000 -0.00000 -0.00000 2.09328 A54 2.19076 0.00000 0.00000 0.00000 0.00000 2.19076 A55 2.12246 0.00000 0.00000 0.00000 0.00000 2.12246 A56 2.08037 -0.00000 0.00000 -0.00000 -0.00000 2.08037 A57 2.08036 0.00000 0.00000 -0.00000 -0.00000 2.08036 A58 2.10554 -0.00000 0.00000 0.00000 0.00000 2.10554 A59 2.10442 0.00000 0.00000 0.00000 0.00000 2.10442 A60 2.07321 -0.00000 0.00000 -0.00000 -0.00000 2.07321 A61 2.08986 0.00000 0.00000 0.00000 0.00000 2.08986 A62 2.10170 -0.00000 0.00000 -0.00000 -0.00000 2.10170 A63 2.09162 -0.00000 0.00000 0.00000 0.00000 2.09162 A64 2.09527 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0.00408 D9 3.13865 -0.00000 0.00000 -0.00000 -0.00000 3.13865 D10 -0.01312 0.00000 0.00000 0.00000 0.00000 -0.01312 D11 3.13016 0.00000 0.00000 0.00000 0.00000 3.13016 D12 -0.01427 0.00000 0.00000 0.00000 0.00000 -0.01427 D13 -3.02741 -0.00000 0.00000 -0.00000 -0.00000 -3.02741 D14 0.00631 0.00000 0.00000 0.00000 0.00000 0.00631 D15 -3.12838 -0.00000 0.00000 -0.00000 -0.00000 -3.12838 D16 0.01816 -0.00000 0.00000 -0.00000 -0.00000 0.01816 D17 -3.12503 -0.00000 0.00000 -0.00000 -0.00000 -3.12503 D18 3.01664 -0.00000 0.00000 0.00000 0.00000 3.01664 D19 -0.12655 0.00000 0.00000 0.00000 0.00000 -0.12655 D20 1.74106 -0.00000 0.00000 0.00000 0.00000 1.74106 D21 -0.36561 0.00000 0.00000 0.00000 0.00000 -0.36561 D22 -2.45820 0.00000 0.00000 0.00000 0.00000 -2.45820 D23 -1.24411 -0.00000 0.00000 -0.00000 -0.00000 -1.24411 D24 2.93240 -0.00000 0.00000 -0.00000 -0.00000 2.93240 D25 0.83981 0.00000 0.00000 -0.00000 -0.00000 0.83981 D26 0.00822 -0.00000 0.00000 -0.00000 -0.00000 0.00822 D27 -3.08352 -0.00000 0.00000 -0.00000 -0.00000 -3.08352 D28 -0.01022 0.00000 0.00000 0.00000 0.00000 -0.01022 D29 -3.14069 0.00000 0.00000 -0.00000 -0.00000 -3.14069 D30 1.21083 0.00000 0.00000 0.00000 0.00000 1.21083 D31 -0.87924 0.00000 0.00000 0.00000 0.00000 -0.87924 D32 -2.93236 -0.00000 0.00000 0.00000 0.00000 -2.93236 D33 -2.99446 0.00000 0.00000 0.00000 0.00000 -2.99446 D34 1.19865 -0.00000 0.00000 0.00000 0.00000 1.19865 D35 -0.85447 -0.00000 0.00000 0.00000 0.00000 -0.85447 D36 -0.89297 0.00000 0.00000 0.00000 0.00000 -0.89297 D37 -2.98304 -0.00000 0.00000 0.00000 0.00000 -2.98304 D38 1.24702 -0.00000 0.00000 0.00000 0.00000 1.24702 D39 -0.07081 -0.00000 0.00000 0.00000 0.00000 -0.07081 D40 -3.11477 -0.00000 0.00000 0.00000 0.00000 -3.11477 D41 1.95042 0.00000 0.00000 0.00000 0.00000 1.95042 D42 -1.09354 0.00000 0.00000 0.00000 0.00000 -1.09354 D43 -2.20289 0.00000 0.00000 0.00000 0.00000 -2.20288 D44 1.03634 0.00000 0.00000 0.00000 0.00000 1.03634 D45 0.08882 -0.00000 0.00000 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0.00000 -3.10264 D64 0.10828 0.00000 0.00000 0.00000 0.00000 0.10828 D65 0.10687 0.00000 0.00000 0.00000 0.00000 0.10687 D66 -2.96539 0.00000 0.00000 0.00000 0.00000 -2.96539 D67 -0.04617 -0.00000 0.00000 -0.00000 -0.00000 -0.04617 D68 3.02264 -0.00000 0.00000 -0.00000 -0.00000 3.02264 D69 3.03001 -0.00000 0.00000 -0.00000 -0.00000 3.03001 D70 -0.05150 0.00000 0.00000 0.00000 0.00000 -0.05150 D71 0.09394 -0.00000 0.00000 -0.00000 -0.00000 0.09394 D72 -3.10423 -0.00000 0.00000 0.00000 0.00000 -3.10423 D73 -3.07043 -0.00000 0.00000 -0.00000 -0.00000 -3.07043 D74 0.01459 -0.00000 0.00000 0.00000 0.00000 0.01459 D75 0.00763 0.00000 0.00000 -0.00000 -0.00000 0.00762 D76 3.13737 -0.00000 0.00000 0.00000 0.00000 3.13738 D77 -3.12421 -0.00000 0.00000 -0.00001 -0.00001 -3.12421 D78 0.00554 -0.00000 0.00000 -0.00000 -0.00000 0.00554 D79 -3.06104 -0.00000 0.00000 -0.00004 -0.00004 -3.06108 D80 0.08040 -0.00000 0.00000 -0.00004 -0.00004 0.08036 D81 0.09298 -0.00000 0.00000 -0.00005 -0.00005 0.09294 D82 -3.04876 -0.00000 0.00000 -0.00005 -0.00005 -3.04881 D83 -3.13844 0.00000 0.00000 -0.00000 -0.00000 -3.13844 D84 0.01038 -0.00000 0.00000 -0.00000 -0.00000 0.01037 D85 0.00331 0.00000 0.00000 -0.00000 -0.00000 0.00330 D86 -3.13106 -0.00000 0.00000 -0.00000 -0.00000 -3.13107 D87 3.13867 0.00000 0.00000 0.00000 0.00000 3.13867 D88 -0.00176 -0.00000 0.00000 0.00000 0.00000 -0.00176 D89 -0.00307 0.00000 0.00000 0.00000 0.00000 -0.00307 D90 3.13968 -0.00000 0.00000 0.00000 0.00000 3.13969 D91 -0.00119 -0.00000 0.00000 0.00000 0.00000 -0.00119 D92 -3.14033 -0.00000 0.00000 -0.00000 -0.00000 -3.14033 D93 3.13330 -0.00000 0.00000 0.00000 0.00000 3.13331 D94 -0.00583 0.00000 0.00000 0.00000 0.00000 -0.00583 D95 -0.00119 0.00000 0.00000 0.00000 0.00000 -0.00119 D96 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 D97 3.13796 0.00000 0.00000 0.00000 0.00000 3.13796 D98 -0.00250 0.00000 0.00000 0.00000 0.00000 -0.00250 D99 0.00142 0.00000 0.00000 -0.00000 -0.00000 0.00142 D100 -3.14100 0.00000 0.00000 -0.00000 -0.00000 -3.14100 D101 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D102 -0.00054 0.00000 0.00000 0.00000 0.00000 -0.00054 D103 0.00073 -0.00000 0.00000 -0.00000 -0.00000 0.00073 D104 3.14114 0.00000 0.00000 -0.00000 -0.00000 3.14114 D105 -3.14003 -0.00000 0.00000 -0.00000 -0.00000 -3.14003 D106 0.00038 0.00000 0.00000 -0.00000 -0.00000 0.00038 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=-5.723795D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230427 5.330084 7.763598 2 9 0 -0.203583 7.355423 1.467820 3 9 0 3.054931 10.102380 4.835538 4 8 0 2.795748 5.892482 5.092402 5 1 0 1.848589 5.713659 5.056492 6 7 0 4.825377 6.250015 1.486281 7 7 0 4.794777 8.246449 2.543001 8 7 0 4.713263 7.233245 3.433529 9 7 0 1.924307 7.702738 8.770838 10 7 0 -0.168177 9.200037 15.905341 11 6 0 4.864255 7.603942 1.395707 12 6 0 4.719672 6.055156 2.783236 13 6 0 4.478087 7.503272 4.826038 14 6 0 2.992694 7.285281 5.184378 15 6 0 2.086294 8.055938 4.170265 16 6 0 1.291247 7.347090 3.270552 17 6 0 0.557311 8.048028 2.330704 18 6 0 0.529595 9.442638 2.312422 19 6 0 1.357711 10.111252 3.179560 20 6 0 2.140997 9.441471 4.067297 21 6 0 2.641613 7.810412 6.510102 22 6 0 2.259320 7.094469 7.629693 23 6 0 1.765552 5.490817 9.380488 24 6 0 1.654981 6.829082 9.751420 25 6 0 1.266452 7.316553 11.080808 26 6 0 1.070444 6.442316 12.152839 27 6 0 0.701220 6.922705 13.394982 28 6 0 0.523251 8.296112 13.582258 29 6 0 0.719729 9.179048 12.516714 30 6 0 1.088523 8.688659 11.278699 31 6 0 0.141664 8.795878 14.864533 32 1 0 4.952238 8.129958 0.460007 33 1 0 4.647789 5.110998 3.294407 34 1 0 1.281012 6.268618 3.235139 35 1 0 -0.185329 9.941256 1.667084 36 1 0 2.660963 8.883477 6.635186 37 1 0 1.585634 4.618593 9.986066 38 1 0 1.211379 5.378263 12.027253 39 1 0 0.551777 6.243774 14.221557 40 1 0 0.581658 10.239935 12.665846 41 1 0 1.242880 9.360578 10.447634 42 1 0 4.763424 8.531824 5.012633 43 1 0 5.075303 6.832099 5.440654 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.047213 0.000000 3 F 5.659342 5.431869 0.000000 4 O 2.787681 4.926843 4.225683 0.000000 5 H 2.760679 4.448074 4.556858 0.964561 0.000000 6 N 6.854541 5.149049 5.403028 4.153472 4.679247 7 N 6.506589 5.189754 3.424510 4.004588 4.627385 8 N 5.341909 5.296632 3.598282 2.868165 3.626226 9 N 2.595714 7.614631 4.745859 4.191340 4.214087 10 N 9.328334 14.554925 11.564738 11.689500 11.572367 11 C 7.256550 5.074440 4.620421 4.568739 5.105758 12 C 5.614809 5.259226 4.833563 3.010016 3.677966 13 C 4.289986 5.763464 2.963246 2.344325 3.189057 14 C 3.325090 4.902439 2.839298 1.409658 1.948160 15 C 4.512548 3.610743 2.359825 2.456462 2.515585 16 C 5.013764 2.341886 3.626484 2.774625 2.483608 17 C 6.301021 1.342844 4.090558 4.157398 3.814000 18 C 7.037133 2.367988 3.630247 5.046519 4.814036 19 C 6.680913 3.600317 2.371265 4.850251 4.806522 20 C 5.529389 4.075037 1.364651 3.751648 3.867892 21 C 2.809333 5.807474 2.868469 2.389997 2.671748 22 C 1.769695 6.640983 4.181845 2.858387 2.949016 23 C 1.690052 8.364482 6.601937 4.428354 4.330530 24 C 2.555302 8.505840 6.069616 4.887230 4.829492 25 C 3.984870 9.724816 7.068443 6.342534 6.261033 26 C 4.674191 10.799376 8.418857 7.288948 7.175972 27 C 6.048752 11.969257 9.429442 8.624456 8.503450 28 C 6.750450 12.172625 9.283163 9.111495 9.006346 29 C 6.299909 11.236377 8.081223 8.380441 8.302900 30 C 4.993988 9.985009 6.883291 7.000250 6.938601 31 C 8.173000 13.478353 10.524961 10.534154 10.421675 32 H 8.281907 5.310186 5.160959 5.578157 6.049695 33 H 5.085794 5.648865 5.461335 2.696953 3.362093 34 H 4.721141 2.551192 4.517277 2.425970 1.986819 35 H 8.016624 2.593563 4.534792 6.083765 5.787701 36 H 3.753036 6.102642 2.208996 3.368145 3.633176 37 H 2.421020 9.124256 7.665421 5.199530 5.056581 38 H 4.384009 10.835724 8.799814 7.132097 7.007855 39 H 6.734830 12.824357 10.452367 9.407459 9.271524 40 H 7.131417 11.590202 8.212778 9.008862 8.943967 41 H 4.942083 9.313965 5.943855 6.566399 6.536918 42 H 4.922908 6.214561 2.327436 3.293059 4.054656 43 H 3.968052 6.627511 3.891376 2.490086 3.436593 6 7 8 9 10 6 N 0.000000 7 N 2.259058 0.000000 8 N 2.184281 1.351394 0.000000 9 N 7.974420 6.879038 6.040328 0.000000 10 N 15.541797 14.286089 13.536721 7.584294 0.000000 11 C 1.357510 1.316787 2.076760 7.940127 15.440284 12 C 1.315764 2.205701 1.345666 6.810284 14.351689 13 C 3.584025 2.421747 1.437812 4.703512 12.133331 14 C 4.255164 3.338895 2.455308 3.765424 11.340037 15 C 4.238833 3.165465 2.849662 4.616953 12.004315 16 C 4.108195 3.689566 3.427785 5.548008 12.853062 17 C 4.707684 4.247418 4.376303 6.592664 13.642734 18 C 5.415634 4.435743 4.862240 6.832540 13.612978 19 C 5.459033 3.961832 4.427996 6.114275 12.849286 20 C 4.904378 3.285438 3.448837 5.019307 12.063575 21 C 5.695826 4.534769 3.753685 2.374247 9.904367 22 C 6.711129 5.799141 4.863012 1.335828 8.877640 23 C 8.500435 7.970002 6.862316 2.299885 7.750569 24 C 8.871259 7.989277 7.030802 1.340654 6.842227 25 C 10.288750 9.284822 8.388583 2.432668 5.374178 26 C 11.309816 10.463008 9.482725 3.708865 4.818763 27 C 12.620552 11.673688 10.743532 4.846350 3.499142 28 C 13.000287 11.836959 11.030983 5.046268 2.586864 29 C 12.128727 10.814375 10.111316 4.202629 3.503085 30 C 10.761157 9.499699 8.763770 2.821337 4.821474 31 C 14.401256 13.182316 12.410044 6.442506 1.158718 32 H 2.145581 2.092183 3.114969 8.855551 16.307116 33 H 2.144345 3.227579 2.127810 6.642722 14.104942 34 H 3.952388 4.091138 3.570744 5.754519 13.085388 35 H 6.226164 5.333016 5.869399 7.741114 14.257547 36 H 6.175032 4.658856 4.145576 2.549082 9.697423 37 H 9.241418 8.880267 7.717137 3.332180 7.687866 38 H 11.177344 10.536521 9.463416 4.063950 5.616822 39 H 13.433203 12.585802 11.605110 5.807130 3.477492 40 H 12.606001 11.144341 10.552062 4.838508 3.483958 41 H 10.139808 8.737303 8.109671 2.454469 5.639452 42 H 4.200672 2.486263 2.045090 4.782475 11.975736 43 H 4.004791 3.236583 2.078591 4.666573 11.941979 11 12 13 14 15 11 C 0.000000 12 C 2.084437 0.000000 13 C 3.453467 2.515640 0.000000 14 C 4.237725 3.203302 1.543477 0.000000 15 C 3.952157 3.586316 2.540896 1.563297 0.000000 16 C 4.043192 3.696034 3.549630 2.561537 1.394291 17 C 4.429583 4.636979 4.679309 3.828358 2.392036 18 C 4.796921 5.408646 5.066557 4.355362 2.792459 19 C 4.665253 5.283158 4.387390 3.831263 2.395129 20 C 4.234388 4.445841 3.129584 2.573405 1.390431 21 C 5.580305 4.613976 2.510586 1.468524 2.417333 22 C 6.775532 5.533683 3.598684 2.560042 3.594718 23 C 8.821790 7.250451 5.670170 4.725814 5.816282 24 C 8.984308 7.651593 5.716979 4.780739 5.730662 25 C 10.335762 9.075547 7.033606 6.144004 6.998173 26 C 11.465525 10.062615 8.149826 7.277712 8.207143 27 C 12.719181 11.380235 9.382355 8.532077 9.396704 28 C 12.955132 11.800454 9.640576 8.811602 9.543919 29 C 11.972254 10.977196 8.722384 7.906698 8.531827 30 C 10.635145 9.606950 7.384519 6.537285 7.205950 31 C 14.322460 13.207098 11.011211 10.203709 10.894790 32 H 1.077018 3.123504 4.436190 5.183914 4.688831 33 H 3.141129 1.076057 2.845640 3.322474 4.000132 34 H 4.243375 3.474790 3.778441 2.786214 2.171969 35 H 5.570905 6.356618 6.137605 5.433727 3.870479 36 H 5.826135 5.203383 2.912030 2.183832 2.662874 37 H 9.667261 7.985403 6.581302 5.669854 6.774181 38 H 11.459797 9.910508 8.188073 7.323575 8.346717 39 H 13.599631 12.175472 10.260508 9.418780 10.327979 40 H 12.341197 11.502239 9.172463 8.397347 8.899925 41 H 9.906438 9.041952 6.746739 5.922041 6.466744 42 H 3.735410 3.332568 1.083584 2.172291 2.846590 43 H 4.123334 2.791413 1.088527 2.146697 3.470712 16 17 18 19 20 16 C 0.000000 17 C 1.383217 0.000000 18 C 2.426819 1.395005 0.000000 19 C 2.766458 2.370251 1.372861 0.000000 20 C 2.396520 2.732306 2.382478 1.360228 0.000000 21 C 3.540175 4.676338 4.974464 4.246737 2.979642 22 C 4.472481 5.646715 6.064587 5.451381 4.267679 23 C 6.403283 7.595961 8.191583 7.743788 6.631638 24 C 6.511704 7.599851 7.964663 7.351895 6.274555 25 C 7.810355 8.809214 9.052501 8.381431 7.380342 26 C 8.930979 9.965738 10.301856 9.698626 8.690052 27 C 10.150484 11.122289 11.366734 10.721598 9.768462 28 C 10.383725 11.254340 11.328008 10.592790 9.719230 29 C 9.443210 10.249896 10.209466 9.405236 8.572136 30 C 8.122274 8.986613 9.015265 8.227532 7.326578 31 C 11.740567 12.562997 12.574747 11.821487 10.999746 32 H 4.681335 4.777196 4.971352 4.923628 4.757697 33 H 4.033243 5.127073 6.056973 5.986680 5.063039 34 H 1.079101 2.123215 3.389754 3.843801 3.391025 35 H 3.388375 2.139210 1.084526 2.167361 3.379733 36 H 3.944283 4.863321 4.851976 3.891946 2.678764 37 H 7.254618 8.451215 9.125318 8.749272 7.655090 38 H 8.975660 10.078617 10.552816 10.035152 8.985252 39 H 11.031257 12.026959 12.331290 11.727430 10.763823 40 H 9.856146 10.565046 10.384207 9.518846 8.775199 41 H 7.454326 8.250899 8.166833 7.307639 6.443745 42 H 4.061336 5.011805 5.103531 4.177753 2.932276 43 H 4.392452 5.618053 6.104441 5.448474 4.159938 21 22 23 24 25 21 C 0.000000 22 C 1.382826 0.000000 23 C 3.793035 2.425034 0.000000 24 C 3.527406 2.222022 1.393115 0.000000 25 C 4.798575 3.597958 2.544308 1.468283 0.000000 26 C 6.015043 4.722031 3.012384 2.501616 1.397126 27 C 7.207963 5.974591 4.393094 3.767489 2.414540 28 C 7.398565 6.315926 5.202679 4.255386 2.787317 29 C 6.453386 5.531617 4.953051 3.747518 2.414461 30 C 5.091457 4.150597 3.779917 2.472142 1.397675 31 C 8.775956 7.728012 6.605694 5.683515 4.215462 32 H 6.484191 7.728418 9.833362 9.944573 11.271560 33 H 4.653199 5.332321 6.744770 7.321320 8.770744 34 H 3.867007 4.577250 6.213297 6.551022 7.915359 35 H 5.998910 7.045084 9.116410 8.856006 9.880027 36 H 1.080505 2.085884 4.455175 3.865677 4.915635 37 H 4.835816 3.483720 1.076972 2.223989 2.929048 38 H 6.196764 4.835502 2.706500 2.735156 2.157721 39 H 8.141764 6.862365 5.047390 4.641311 3.394985 40 H 6.931031 6.170198 5.894854 4.613006 3.395210 41 H 4.456863 3.756220 4.048091 2.657633 2.139977 42 H 2.695353 3.896861 6.108446 5.917588 7.108336 43 H 2.832606 3.576379 5.317497 5.502846 6.823003 26 27 28 29 30 26 C 0.000000 27 C 1.382035 0.000000 28 C 2.404001 1.397495 0.000000 29 C 2.783004 2.421319 1.397700 0.000000 30 C 2.410499 2.783389 2.404165 1.381727 0.000000 31 C 3.708797 2.445703 1.428147 2.448108 3.710288 32 H 12.435384 13.669023 13.850524 12.821034 11.501502 33 H 9.645808 10.994512 11.532417 10.818023 9.445473 34 H 8.921876 10.197372 10.571084 9.743371 8.401935 35 H 11.125223 12.142537 12.049064 10.913961 9.776238 36 H 6.239673 7.306167 7.292231 6.200655 4.906398 37 H 2.878592 4.208542 5.252181 5.286939 4.299239 38 H 1.080668 2.125146 3.377189 3.863581 3.396197 39 H 2.141969 1.080049 2.149792 3.398608 3.863415 40 H 3.863159 3.398522 2.149807 1.080178 2.141855 41 H 3.384334 3.863093 3.387746 2.141899 1.079801 42 H 8.305822 9.452753 9.564157 8.548777 7.265884 43 H 7.825871 9.078113 9.441940 8.634224 7.309172 31 32 33 34 35 31 C 0.000000 32 H 15.201165 0.000000 33 H 12.951884 4.152184 0.000000 34 H 11.955248 4.964256 3.560728 0.000000 35 H 13.251093 5.579644 7.024144 4.254083 0.000000 36 H 8.606782 6.629522 5.416629 4.505782 5.822568 37 H 6.582872 10.696237 7.375469 6.956320 10.033569 38 H 4.568866 12.464631 9.388447 8.837356 11.406349 39 H 2.663615 14.570587 11.724466 11.010621 13.108375 40 H 2.667043 13.135314 11.430804 10.256641 11.029516 41 H 4.586999 10.725038 8.990049 7.847404 8.914876 42 H 10.885325 4.574227 3.829846 4.517607 6.137536 43 H 10.816964 5.148439 2.784122 4.424754 7.181986 36 37 38 39 40 36 H 0.000000 37 H 5.529373 0.000000 38 H 6.592588 2.209889 0.000000 39 H 8.304802 4.652898 2.449317 0.000000 40 H 6.521683 6.307826 4.943704 4.288407 0.000000 41 H 4.095527 4.776708 4.284276 4.943136 2.476075 42 H 2.678932 7.081437 8.471532 10.381590 8.886871 43 H 3.385866 6.143139 7.773470 9.895083 9.165674 41 42 43 41 H 0.000000 42 H 6.528422 0.000000 43 H 6.793417 1.780319 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3366377 0.0584630 0.0557307 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.4822600715 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.4470140928 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-47478.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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1122. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 1198 771. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1122. Iteration 1 A^-1*A deviation from orthogonality is 2.51D-15 for 2417 1984. Error on total polarization charges = 0.00602 SCF Done: E(RPW6B95D3) = -1756.79213802 A.U. after 5 cycles NFock= 5 Conv=0.92D-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 -0.000000560 -0.000000072 -0.000000145 2 9 -0.000000998 0.000001117 0.000000379 3 9 0.000000385 -0.000000150 -0.000000007 4 8 -0.000000842 -0.000000076 -0.000000273 5 1 -0.000000887 0.000000246 -0.000000104 6 7 -0.000001252 -0.000000492 -0.000000497 7 7 -0.000000513 -0.000000506 -0.000000380 8 7 -0.000000663 -0.000000581 -0.000000444 9 7 0.000000340 -0.000000092 0.000000091 10 7 0.000002023 0.000000130 0.000000510 11 6 -0.000000997 -0.000000504 -0.000000460 12 6 -0.000001264 -0.000000540 -0.000000556 13 6 -0.000000331 -0.000000580 -0.000000403 14 6 -0.000000401 -0.000000227 -0.000000119 15 6 -0.000000326 0.000000283 -0.000000006 16 6 -0.000000716 0.000000496 0.000000135 17 6 -0.000000629 0.000000739 0.000000306 18 6 -0.000000210 0.000000812 0.000000345 19 6 0.000000236 0.000000582 0.000000398 20 6 0.000000179 0.000000218 0.000000156 21 6 0.000000002 -0.000000093 0.000000007 22 6 -0.000000015 -0.000000067 -0.000000127 23 6 -0.000000279 -0.000000022 -0.000000029 24 6 0.000000241 -0.000000019 -0.000000002 25 6 0.000000627 -0.000000004 0.000000130 26 6 0.000000513 0.000000004 0.000000132 27 6 0.000000901 0.000000011 0.000000186 28 6 0.000001349 0.000000075 0.000000320 29 6 0.000001441 0.000000059 0.000000325 30 6 0.000001069 0.000000060 0.000000279 31 6 0.000001722 0.000000099 0.000000401 32 1 -0.000000909 -0.000000442 -0.000000430 33 1 -0.000001399 -0.000000537 -0.000000591 34 1 -0.000001031 0.000000530 0.000000058 35 1 -0.000000155 0.000001124 0.000000531 36 1 0.000000374 -0.000000158 -0.000000002 37 1 -0.000000427 -0.000000013 -0.000000105 38 1 0.000000169 -0.000000038 0.000000011 39 1 0.000000810 0.000000021 0.000000177 40 1 0.000001803 0.000000102 0.000000444 41 1 0.000001146 0.000000042 0.000000283 42 1 -0.000000023 -0.000000718 -0.000000373 43 1 -0.000000504 -0.000000821 -0.000000551 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002023 RMS 0.000000593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000114 RMS 0.000000025 Search for a local minimum. Step number 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= -1.32D-11 DEPred=-5.72D-12 R= 2.30D+00 Trust test= 2.30D+00 RLast= 8.98D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 0 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 0 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00118 0.00374 0.00562 0.00670 0.01092 Eigenvalues --- 0.01192 0.01448 0.01524 0.01620 0.01842 Eigenvalues --- 0.01854 0.01887 0.01987 0.02093 0.02122 Eigenvalues --- 0.02124 0.02156 0.02182 0.02189 0.02216 Eigenvalues --- 0.02229 0.02235 0.02254 0.02260 0.02309 Eigenvalues --- 0.02316 0.02379 0.02430 0.02508 0.02523 Eigenvalues --- 0.02589 0.03442 0.04340 0.05220 0.05444 Eigenvalues --- 0.05612 0.06220 0.06337 0.07063 0.07480 Eigenvalues --- 0.08066 0.08121 0.09301 0.12795 0.13340 Eigenvalues --- 0.15384 0.15740 0.15838 0.15917 0.15987 Eigenvalues --- 0.16002 0.16007 0.16011 0.16043 0.16127 Eigenvalues --- 0.16250 0.16658 0.19948 0.21680 0.22053 Eigenvalues --- 0.22840 0.23067 0.23343 0.23425 0.23656 Eigenvalues --- 0.23944 0.24360 0.24790 0.24909 0.24939 Eigenvalues --- 0.25208 0.25849 0.25875 0.26305 0.26692 Eigenvalues --- 0.27597 0.31336 0.33003 0.34352 0.34673 Eigenvalues --- 0.34937 0.35396 0.35500 0.35800 0.35862 Eigenvalues --- 0.35884 0.35951 0.35999 0.36098 0.36286 Eigenvalues --- 0.36454 0.36566 0.37041 0.38380 0.39857 Eigenvalues --- 0.40607 0.41202 0.41747 0.42306 0.43012 Eigenvalues --- 0.43751 0.44637 0.45067 0.46122 0.46270 Eigenvalues --- 0.46810 0.47257 0.47452 0.47828 0.49460 Eigenvalues --- 0.49959 0.51695 0.52344 0.52817 0.53536 Eigenvalues --- 0.53623 0.54434 0.54755 0.56347 0.57064 Eigenvalues --- 0.60987 0.67491 1.28703 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 206 205 204 203 202 201 200 199 198 197 RFO step: Lambda=-8.54174293D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.17850229D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002680 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34424 0.00000 0.00000 0.00000 0.00000 3.34424 R2 3.19374 0.00000 0.00000 0.00000 0.00000 3.19374 R3 2.53761 0.00000 0.00000 0.00000 0.00000 2.53761 R4 2.57882 -0.00000 0.00000 -0.00000 -0.00000 2.57882 R5 1.82276 -0.00000 0.00000 -0.00000 -0.00000 1.82276 R6 2.66387 -0.00000 0.00000 -0.00000 -0.00000 2.66387 R7 2.56532 0.00000 0.00000 -0.00000 -0.00000 2.56532 R8 2.48643 -0.00000 0.00000 -0.00000 -0.00000 2.48643 R9 2.55376 -0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48837 0.00000 0.00000 0.00000 0.00000 2.48837 R11 2.54294 0.00000 0.00000 0.00000 0.00000 2.54294 R12 2.71707 -0.00000 0.00000 -0.00000 -0.00000 2.71707 R13 2.52435 0.00000 0.00000 0.00000 0.00000 2.52435 R14 2.53347 -0.00000 0.00000 -0.00000 -0.00000 2.53347 R15 2.18966 0.00000 0.00000 0.00000 0.00000 2.18966 R16 2.03527 0.00000 0.00000 -0.00000 -0.00000 2.03527 R17 2.03345 -0.00000 0.00000 -0.00000 -0.00000 2.03345 R18 2.91675 -0.00000 0.00000 0.00000 0.00000 2.91675 R19 2.04768 -0.00000 0.00000 -0.00000 -0.00000 2.04768 R20 2.05702 -0.00000 0.00000 -0.00000 -0.00000 2.05702 R21 2.95420 0.00000 0.00000 0.00000 0.00000 2.95420 R22 2.77511 0.00000 0.00000 0.00000 0.00000 2.77511 R23 2.63483 0.00000 0.00000 -0.00000 -0.00000 2.63483 R24 2.62753 0.00000 0.00000 -0.00000 -0.00000 2.62753 R25 2.61390 -0.00000 0.00000 0.00000 0.00000 2.61390 R26 2.03921 -0.00000 0.00000 -0.00000 -0.00000 2.03921 R27 2.63618 0.00000 0.00000 0.00000 0.00000 2.63618 R28 2.59433 0.00000 0.00000 0.00000 0.00000 2.59433 R29 2.04946 0.00000 0.00000 0.00000 0.00000 2.04946 R30 2.57046 -0.00000 0.00000 0.00000 0.00000 2.57046 R31 2.61316 -0.00000 0.00000 -0.00000 -0.00000 2.61316 R32 2.04186 -0.00000 0.00000 -0.00000 -0.00000 2.04186 R33 2.63261 -0.00000 0.00000 -0.00000 -0.00000 2.63261 R34 2.03518 -0.00000 0.00000 -0.00000 -0.00000 2.03518 R35 2.77465 -0.00000 0.00000 -0.00000 -0.00000 2.77465 R36 2.64018 -0.00000 0.00000 -0.00000 -0.00000 2.64018 R37 2.64122 -0.00000 0.00000 -0.00000 -0.00000 2.64122 R38 2.61167 -0.00000 0.00000 -0.00000 -0.00000 2.61167 R39 2.04217 -0.00000 0.00000 0.00000 0.00000 2.04217 R40 2.64088 -0.00000 0.00000 0.00000 0.00000 2.64088 R41 2.04100 -0.00000 0.00000 -0.00000 -0.00000 2.04100 R42 2.64127 -0.00000 0.00000 0.00000 0.00000 2.64127 R43 2.69881 -0.00000 0.00000 -0.00000 -0.00000 2.69881 R44 2.61109 -0.00000 0.00000 -0.00000 -0.00000 2.61109 R45 2.04124 -0.00000 0.00000 -0.00000 -0.00000 2.04124 R46 2.04053 -0.00000 0.00000 0.00000 0.00000 2.04053 A1 1.55286 0.00000 0.00000 0.00000 0.00000 1.55286 A2 1.89948 -0.00000 0.00000 -0.00000 -0.00000 1.89948 A3 1.78828 0.00000 0.00000 0.00000 0.00000 1.78828 A4 1.78391 -0.00000 0.00000 -0.00000 -0.00000 1.78391 A5 1.91521 0.00000 0.00000 0.00000 0.00000 1.91521 A6 2.10281 0.00000 0.00000 -0.00000 -0.00000 2.10281 A7 2.25650 -0.00000 0.00000 -0.00000 -0.00000 2.25650 A8 1.95894 0.00000 0.00000 -0.00000 -0.00000 1.95894 A9 2.01197 0.00000 0.00000 0.00000 0.00000 2.01197 A10 2.15007 0.00000 0.00000 0.00000 0.00000 2.15007 A11 2.12112 -0.00000 0.00000 -0.00000 -0.00000 2.12112 A12 1.92524 -0.00000 0.00000 -0.00000 -0.00000 1.92524 A13 2.21875 -0.00000 0.00000 -0.00000 -0.00000 2.21875 A14 2.13919 0.00000 0.00000 0.00000 0.00000 2.13919 A15 1.93450 -0.00000 0.00000 -0.00000 -0.00000 1.93450 A16 1.87756 0.00000 0.00000 0.00000 0.00000 1.87756 A17 1.91910 0.00000 0.00000 -0.00000 -0.00000 1.91910 A18 1.92570 0.00000 0.00000 -0.00000 -0.00000 1.92570 A19 1.88581 0.00000 0.00000 -0.00000 -0.00000 1.88581 A20 1.92151 -0.00000 0.00000 0.00000 0.00000 1.92151 A21 1.83263 -0.00000 0.00000 -0.00000 -0.00000 1.83263 A22 1.94308 -0.00000 0.00000 -0.00000 -0.00000 1.94308 A23 1.95931 0.00000 0.00000 0.00000 0.00000 1.95931 A24 1.91532 0.00000 0.00000 -0.00000 -0.00000 1.91532 A25 1.97051 -0.00000 0.00000 -0.00000 -0.00000 1.97051 A26 1.84494 -0.00000 0.00000 0.00000 0.00000 1.84494 A27 2.09276 -0.00000 0.00000 -0.00000 -0.00000 2.09276 A28 2.11351 0.00000 0.00000 0.00000 0.00000 2.11351 A29 2.07288 0.00000 0.00000 0.00000 0.00000 2.07288 A30 2.07531 0.00000 0.00000 -0.00000 -0.00000 2.07531 A31 2.13493 -0.00000 0.00000 0.00000 0.00000 2.13493 A32 2.07045 0.00000 0.00000 -0.00000 -0.00000 2.07045 A33 2.06678 0.00000 0.00000 0.00000 0.00000 2.06678 A34 2.08972 0.00000 0.00000 0.00000 0.00000 2.08972 A35 2.12474 -0.00000 0.00000 -0.00000 -0.00000 2.12474 A36 2.05626 0.00000 0.00000 -0.00000 -0.00000 2.05626 A37 2.07205 0.00000 0.00000 0.00000 0.00000 2.07205 A38 2.15264 -0.00000 0.00000 -0.00000 -0.00000 2.15264 A39 2.11738 -0.00000 0.00000 0.00000 0.00000 2.11738 A40 2.05698 0.00000 0.00000 0.00000 0.00000 2.05698 A41 2.11133 -0.00000 0.00000 -0.00000 -0.00000 2.11133 A42 2.11337 -0.00000 0.00000 -0.00000 -0.00000 2.11337 A43 2.22921 0.00000 0.00000 0.00000 0.00000 2.22921 A44 2.04357 -0.00000 0.00000 -0.00000 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0.00000 0.00000 -0.00000 -0.00000 2.09162 A64 2.09527 0.00000 0.00000 0.00000 0.00000 2.09527 A65 2.09238 -0.00000 0.00000 -0.00000 -0.00000 2.09238 A66 2.09554 -0.00000 0.00000 -0.00000 -0.00000 2.09554 A67 2.09022 0.00000 0.00000 -0.00000 -0.00000 2.09022 A68 2.09117 -0.00000 0.00000 -0.00000 -0.00000 2.09117 A69 2.10179 -0.00000 0.00000 0.00000 0.00000 2.10179 A70 2.10512 -0.00000 0.00000 -0.00000 -0.00000 2.10512 A71 2.07568 -0.00000 0.00000 0.00000 0.00000 2.07568 A72 2.10239 0.00000 0.00000 0.00000 0.00000 2.10239 A73 3.14039 -0.00000 0.00000 -0.00000 -0.00000 3.14039 A74 3.14133 0.00000 0.00000 -0.00000 -0.00000 3.14133 D1 -0.00331 -0.00000 0.00000 -0.00000 -0.00000 -0.00331 D2 3.08612 -0.00000 0.00000 -0.00000 -0.00000 3.08612 D3 -0.00231 0.00000 0.00000 -0.00000 -0.00000 -0.00231 D4 3.13036 0.00000 0.00000 -0.00000 -0.00000 3.13036 D5 -2.86312 0.00000 0.00000 0.00000 0.00000 -2.86311 D6 -0.79163 0.00000 0.00000 0.00000 0.00000 -0.79163 D7 1.27285 0.00000 0.00000 0.00000 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0.00822 0.00000 0.00000 0.00000 0.00000 0.00822 D27 -3.08352 0.00000 0.00000 0.00000 0.00000 -3.08352 D28 -0.01022 -0.00000 0.00000 -0.00000 -0.00000 -0.01022 D29 -3.14069 -0.00000 0.00000 0.00000 0.00000 -3.14069 D30 1.21083 -0.00000 0.00000 -0.00000 -0.00000 1.21083 D31 -0.87924 -0.00000 0.00000 -0.00000 -0.00000 -0.87924 D32 -2.93236 0.00000 0.00000 -0.00000 -0.00000 -2.93236 D33 -2.99446 -0.00000 0.00000 -0.00000 -0.00000 -2.99446 D34 1.19865 0.00000 0.00000 -0.00000 -0.00000 1.19865 D35 -0.85447 0.00000 0.00000 -0.00000 -0.00000 -0.85447 D36 -0.89297 -0.00000 0.00000 -0.00000 -0.00000 -0.89297 D37 -2.98304 0.00000 0.00000 -0.00000 -0.00000 -2.98304 D38 1.24702 0.00000 0.00000 -0.00000 -0.00000 1.24702 D39 -0.07081 0.00000 0.00000 -0.00000 -0.00000 -0.07081 D40 -3.11477 0.00000 0.00000 -0.00000 -0.00000 -3.11477 D41 1.95042 -0.00000 0.00000 -0.00000 -0.00000 1.95042 D42 -1.09354 -0.00000 0.00000 -0.00000 -0.00000 -1.09354 D43 -2.20288 -0.00000 0.00000 -0.00000 -0.00000 -2.20289 D44 1.03634 -0.00000 0.00000 -0.00000 -0.00000 1.03634 D45 0.08882 0.00000 0.00000 0.00000 0.00000 0.08882 D46 -3.02962 0.00000 0.00000 0.00000 0.00000 -3.02962 D47 -1.97871 0.00000 0.00000 0.00000 0.00000 -1.97870 D48 1.18604 0.00000 0.00000 0.00000 0.00000 1.18604 D49 2.21044 0.00000 0.00000 0.00000 0.00000 2.21045 D50 -0.90800 0.00000 0.00000 0.00000 0.00000 -0.90800 D51 -3.07612 0.00000 0.00000 0.00000 0.00000 -3.07612 D52 -0.01163 -0.00000 0.00000 -0.00000 -0.00000 -0.01163 D53 -0.02989 0.00000 0.00000 0.00000 0.00000 -0.02989 D54 3.03459 0.00000 0.00000 -0.00000 -0.00000 3.03459 D55 0.05172 -0.00000 0.00000 -0.00000 -0.00000 0.05172 D56 3.13505 -0.00000 0.00000 -0.00000 -0.00000 3.13505 D57 -2.99332 -0.00000 0.00000 -0.00000 -0.00000 -2.99332 D58 0.09000 -0.00000 0.00000 -0.00000 -0.00000 0.09000 D59 3.13999 -0.00000 0.00000 0.00000 0.00000 3.13999 D60 -0.06866 -0.00000 0.00000 0.00000 0.00000 -0.06866 D61 0.07263 0.00000 0.00000 0.00000 0.00000 0.07263 D62 -3.13603 0.00000 0.00000 0.00000 0.00000 -3.13603 D63 -3.10264 -0.00000 0.00000 -0.00000 -0.00000 -3.10264 D64 0.10828 -0.00000 0.00000 -0.00000 -0.00000 0.10828 D65 0.10687 -0.00000 0.00000 -0.00000 -0.00000 0.10687 D66 -2.96539 -0.00000 0.00000 -0.00000 -0.00000 -2.96539 D67 -0.04617 0.00000 0.00000 0.00000 0.00000 -0.04617 D68 3.02264 0.00000 0.00000 0.00000 0.00000 3.02264 D69 3.03001 0.00000 0.00000 0.00000 0.00000 3.03001 D70 -0.05150 -0.00000 0.00000 -0.00000 -0.00000 -0.05150 D71 0.09394 0.00000 0.00000 0.00000 0.00000 0.09394 D72 -3.10423 0.00000 0.00000 -0.00000 -0.00000 -3.10423 D73 -3.07043 0.00000 0.00000 0.00000 0.00000 -3.07043 D74 0.01459 0.00000 0.00000 -0.00000 -0.00000 0.01459 D75 0.00762 -0.00000 0.00000 0.00000 0.00000 0.00763 D76 3.13738 0.00000 0.00000 -0.00000 -0.00000 3.13737 D77 -3.12421 0.00000 0.00000 0.00001 0.00001 -3.12421 D78 0.00554 0.00000 0.00000 0.00000 0.00000 0.00554 D79 -3.06108 0.00000 0.00000 0.00004 0.00004 -3.06104 D80 0.08036 0.00000 0.00000 0.00004 0.00004 0.08040 D81 0.09294 0.00000 0.00000 0.00005 0.00005 0.09298 D82 -3.04881 0.00000 0.00000 0.00004 0.00004 -3.04876 D83 -3.13844 -0.00000 0.00000 0.00000 0.00000 -3.13844 D84 0.01037 0.00000 0.00000 0.00000 0.00000 0.01038 D85 0.00330 -0.00000 0.00000 0.00000 0.00000 0.00331 D86 -3.13107 0.00000 0.00000 0.00000 0.00000 -3.13106 D87 3.13867 -0.00000 0.00000 -0.00000 -0.00000 3.13867 D88 -0.00176 0.00000 0.00000 -0.00000 -0.00000 -0.00176 D89 -0.00307 -0.00000 0.00000 -0.00000 -0.00000 -0.00307 D90 3.13969 0.00000 0.00000 -0.00000 -0.00000 3.13968 D91 -0.00119 0.00000 0.00000 -0.00000 -0.00000 -0.00119 D92 -3.14033 0.00000 0.00000 0.00000 0.00000 -3.14033 D93 3.13331 0.00000 0.00000 -0.00000 -0.00000 3.13330 D94 -0.00583 -0.00000 0.00000 -0.00000 -0.00000 -0.00583 D95 -0.00119 -0.00000 0.00000 -0.00000 -0.00000 -0.00119 D96 3.14154 -0.00000 0.00000 -0.00000 -0.00000 3.14154 D97 3.13796 -0.00000 0.00000 -0.00000 -0.00000 3.13796 D98 -0.00250 -0.00000 0.00000 -0.00000 -0.00000 -0.00250 D99 0.00142 -0.00000 0.00000 0.00000 0.00000 0.00142 D100 -3.14100 -0.00000 0.00000 0.00000 0.00000 -3.14100 D101 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D102 -0.00054 -0.00000 0.00000 -0.00000 -0.00000 -0.00054 D103 0.00073 0.00000 0.00000 0.00000 0.00000 0.00073 D104 3.14114 -0.00000 0.00000 0.00000 0.00000 3.14114 D105 -3.14003 0.00000 0.00000 0.00000 0.00000 -3.14003 D106 0.00038 -0.00000 0.00000 0.00000 0.00000 0.00038 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=-5.620165D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230413 5.330083 7.763596 2 9 0 -0.203578 7.355445 1.467813 3 9 0 3.054942 10.102379 4.835543 4 8 0 2.795737 5.892481 5.092399 5 1 0 1.848576 5.713665 5.056486 6 7 0 4.825371 6.250004 1.486283 7 7 0 4.794782 8.246438 2.543004 8 7 0 4.713262 7.233235 3.433531 9 7 0 1.924306 7.702738 8.770838 10 7 0 -0.168174 9.200034 15.905343 11 6 0 4.864257 7.603931 1.395709 12 6 0 4.719664 6.055146 2.783238 13 6 0 4.478085 7.503262 4.826040 14 6 0 2.992690 7.285279 5.184377 15 6 0 2.086296 8.055943 4.170264 16 6 0 1.291248 7.347101 3.270548 17 6 0 0.557318 8.048044 2.330700 18 6 0 0.529610 9.442655 2.312419 19 6 0 1.357728 10.111262 3.179560 20 6 0 2.141007 9.441476 4.067298 21 6 0 2.641612 7.810410 6.510102 22 6 0 2.259314 7.094468 7.629692 23 6 0 1.765541 5.490817 9.380487 24 6 0 1.654978 6.829082 9.751420 25 6 0 1.266451 7.316553 11.080809 26 6 0 1.070490 6.442320 12.152851 27 6 0 0.701268 6.922708 13.394995 28 6 0 0.523252 8.296110 13.582260 29 6 0 0.719683 9.179043 12.516704 30 6 0 1.088477 8.688655 11.278689 31 6 0 0.141666 8.795876 14.864535 32 1 0 4.952243 8.129947 0.460010 33 1 0 4.647775 5.110988 3.294408 34 1 0 1.281008 6.268630 3.235133 35 1 0 -0.185309 9.941278 1.667080 36 1 0 2.660968 8.883475 6.635187 37 1 0 1.585616 4.618595 9.986064 38 1 0 1.211466 5.378271 12.027274 39 1 0 0.551862 6.243780 14.221579 40 1 0 0.581576 10.239927 12.665827 41 1 0 1.242798 9.360571 10.447614 42 1 0 4.763428 8.531812 5.012636 43 1 0 5.075296 6.832085 5.440656 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.047218 0.000000 3 F 5.659342 5.431870 0.000000 4 O 2.787683 4.926842 4.225684 0.000000 5 H 2.760685 4.448072 4.556857 0.964561 0.000000 6 N 6.854540 5.149045 5.403032 4.153469 4.679243 7 N 6.506588 5.189750 3.424514 4.004586 4.627382 8 N 5.341908 5.296630 3.598285 2.868164 3.626224 9 N 2.595714 7.614636 4.745857 4.191341 4.214091 10 N 9.328333 14.554931 11.564738 11.689501 11.572370 11 C 7.256549 5.074436 4.620424 4.568737 5.105754 12 C 5.614807 5.259223 4.833566 3.010014 3.677963 13 C 4.289985 5.763463 2.963248 2.344325 3.189057 14 C 3.325090 4.902439 2.839298 1.409658 1.948159 15 C 4.512551 3.610743 2.359825 2.456462 2.515585 16 C 5.013768 2.341886 3.626484 2.774625 2.483606 17 C 6.301025 1.342844 4.090558 4.157397 3.813998 18 C 7.037137 2.367988 3.630247 5.046518 4.814035 19 C 6.680916 3.600317 2.371265 4.850251 4.806521 20 C 5.529391 4.075037 1.364651 3.751648 3.867891 21 C 2.809333 5.807476 2.868469 2.389997 2.671749 22 C 1.769695 6.640986 4.181844 2.858387 2.949019 23 C 1.690052 8.364489 6.601937 4.428355 4.330536 24 C 2.555302 8.505846 6.069614 4.887231 4.829497 25 C 3.984870 9.724823 7.068442 6.342535 6.261037 26 C 4.674190 10.799402 8.418853 7.288949 7.175984 27 C 6.048751 11.969280 9.429438 8.624457 8.503460 28 C 6.750449 12.172631 9.283163 9.111496 9.006349 29 C 6.299908 11.236365 8.081226 8.380441 8.302897 30 C 4.993987 9.984996 6.883293 7.000251 6.938597 31 C 8.172999 13.478360 10.524961 10.534155 10.421679 32 H 8.281906 5.310180 5.160962 5.578154 6.049691 33 H 5.085792 5.648864 5.461337 2.696952 3.362090 34 H 4.721145 2.551192 4.517277 2.425969 1.986817 35 H 8.016629 2.593563 4.534792 6.083765 5.787700 36 H 3.753036 6.102643 2.208996 3.368145 3.633177 37 H 2.421021 9.124262 7.665421 5.199532 5.056587 38 H 4.384008 10.835764 8.799807 7.132098 7.007874 39 H 6.734829 12.824392 10.452362 9.407461 9.271539 40 H 7.131416 11.590178 8.212783 9.008862 8.943959 41 H 4.942082 9.313934 5.943861 6.566399 6.536907 42 H 4.922907 6.214560 2.327437 3.293059 4.054656 43 H 3.968049 6.627511 3.891377 2.490086 3.436593 6 7 8 9 10 6 N 0.000000 7 N 2.259058 0.000000 8 N 2.184281 1.351394 0.000000 9 N 7.974418 6.879038 6.040327 0.000000 10 N 15.541797 14.286091 13.536721 7.584295 0.000000 11 C 1.357510 1.316787 2.076760 7.940126 15.440284 12 C 1.315764 2.205701 1.345666 6.810282 14.351687 13 C 3.584025 2.421747 1.437812 4.703511 12.133331 14 C 4.255163 3.338894 2.455308 3.765424 11.340038 15 C 4.238832 3.165463 2.849662 4.616955 12.004318 16 C 4.108192 3.689563 3.427784 5.548011 12.853066 17 C 4.707681 4.247415 4.376302 6.592668 13.642740 18 C 5.415633 4.435741 4.862239 6.832544 13.612984 19 C 5.459034 3.961832 4.427996 6.114277 12.849290 20 C 4.904379 3.285439 3.448838 5.019308 12.063578 21 C 5.695825 4.534769 3.753685 2.374247 9.904368 22 C 6.711128 5.799140 4.863011 1.335828 8.877641 23 C 8.500433 7.970001 6.862314 2.299885 7.750567 24 C 8.871257 7.989276 7.030800 1.340654 6.842227 25 C 10.288749 9.284821 8.388581 2.432668 5.374177 26 C 11.309809 10.462999 9.482714 3.708863 4.818763 27 C 12.620545 11.673681 10.743523 4.846349 3.499141 28 C 13.000285 11.836959 11.030983 5.046268 2.586864 29 C 12.128731 10.814383 10.111324 4.202631 3.503085 30 C 10.761162 9.499707 8.763778 2.821340 4.821474 31 C 14.401255 13.182317 12.410043 6.442507 1.158718 32 H 2.145581 2.092183 3.114969 8.855551 16.307117 33 H 2.144345 3.227579 2.127810 6.642721 14.104940 34 H 3.952383 4.091134 3.570741 5.754522 13.085392 35 H 6.226162 5.333013 5.869398 7.741118 14.257555 36 H 6.175032 4.658856 4.145577 2.549081 9.697425 37 H 9.241417 8.880267 7.717136 3.332180 7.687862 38 H 11.177330 10.536504 9.463397 4.063947 5.616822 39 H 13.433193 12.585791 11.605096 5.807128 3.477492 40 H 12.606009 11.144355 10.552076 4.838511 3.483958 41 H 10.139818 8.737319 8.109688 2.454474 5.639452 42 H 4.200672 2.486263 2.045090 4.782474 11.975737 43 H 4.004790 3.236583 2.078591 4.666571 11.941978 11 12 13 14 15 11 C 0.000000 12 C 2.084437 0.000000 13 C 3.453467 2.515639 0.000000 14 C 4.237724 3.203301 1.543477 0.000000 15 C 3.952156 3.586315 2.540896 1.563297 0.000000 16 C 4.043189 3.696032 3.549630 2.561537 1.394291 17 C 4.429579 4.636978 4.679309 3.828358 2.392036 18 C 4.796919 5.408645 5.066556 4.355362 2.792459 19 C 4.665253 5.283159 4.387390 3.831263 2.395129 20 C 4.234389 4.445842 3.129584 2.573405 1.390431 21 C 5.580305 4.613976 2.510585 1.468524 2.417334 22 C 6.775531 5.533682 3.598683 2.560042 3.594720 23 C 8.821789 7.250448 5.670169 4.725814 5.816285 24 C 8.984307 7.651591 5.716976 4.780739 5.730665 25 C 10.335761 9.075545 7.033604 6.144004 6.998176 26 C 11.465518 10.062605 8.149814 7.277710 8.207151 27 C 12.719175 11.380227 9.382344 8.532076 9.396711 28 C 12.955132 11.800452 9.640576 8.811602 9.543922 29 C 11.972259 10.977201 8.722393 7.906701 8.531825 30 C 10.635151 9.606955 7.384530 6.537287 7.205947 31 C 14.322460 13.207097 11.011211 10.203709 10.894793 32 H 1.077018 3.123504 4.436190 5.183914 4.688829 33 H 3.141129 1.076057 2.845640 3.322474 4.000132 34 H 4.243370 3.474787 3.778440 2.786214 2.171969 35 H 5.570902 6.356617 6.137605 5.433727 3.870479 36 H 5.826135 5.203383 2.912030 2.183831 2.662875 37 H 9.667260 7.985402 6.581302 5.669855 6.774184 38 H 11.459783 9.910491 8.188050 7.323570 8.346728 39 H 13.599621 12.175459 10.260491 9.418778 10.327989 40 H 12.341207 11.502249 9.172480 8.397351 8.899919 41 H 9.906449 9.041963 6.746761 5.922046 6.466735 42 H 3.735411 3.332568 1.083584 2.172291 2.846590 43 H 4.123334 2.791412 1.088527 2.146697 3.470712 16 17 18 19 20 16 C 0.000000 17 C 1.383217 0.000000 18 C 2.426819 1.395005 0.000000 19 C 2.766458 2.370251 1.372862 0.000000 20 C 2.396520 2.732307 2.382478 1.360228 0.000000 21 C 3.540176 4.676340 4.974466 4.246739 2.979643 22 C 4.472484 5.646718 6.064590 5.451383 4.267680 23 C 6.403287 7.595967 8.191588 7.743792 6.631640 24 C 6.511708 7.599856 7.964668 7.351898 6.274557 25 C 7.810360 8.809220 9.052507 8.381435 7.380344 26 C 8.930995 9.965759 10.301876 9.698639 8.690058 27 C 10.150498 11.122308 11.366753 10.721610 9.768468 28 C 10.383729 11.254346 11.328014 10.592794 9.719233 29 C 9.443204 10.249888 10.209458 9.405232 8.572134 30 C 8.122266 8.986602 9.015256 8.227526 7.326576 31 C 11.740571 12.563003 12.574753 11.821492 10.999749 32 H 4.681331 4.777192 4.971349 4.923627 4.757698 33 H 4.033242 5.127072 6.056973 5.986681 5.063040 34 H 1.079101 2.123215 3.389754 3.843800 3.391025 35 H 3.388375 2.139210 1.084526 2.167361 3.379733 36 H 3.944284 4.863322 4.851978 3.891947 2.678764 37 H 7.254623 8.451220 9.125323 8.749276 7.655092 38 H 8.975684 10.078649 10.552845 10.035170 8.985260 39 H 11.031278 12.026987 12.331317 11.727447 10.763831 40 H 9.856132 10.565027 10.384190 9.518835 8.775195 41 H 7.454307 8.250873 8.166809 7.307623 6.443738 42 H 4.061335 5.011804 5.103530 4.177753 2.932276 43 H 4.392451 5.618052 6.104441 5.448474 4.159938 21 22 23 24 25 21 C 0.000000 22 C 1.382826 0.000000 23 C 3.793036 2.425034 0.000000 24 C 3.527406 2.222022 1.393115 0.000000 25 C 4.798575 3.597958 2.544307 1.468283 0.000000 26 C 6.015040 4.722030 3.012384 2.501616 1.397126 27 C 7.207961 5.974590 4.393093 3.767488 2.414540 28 C 7.398565 6.315926 5.202677 4.255386 2.787317 29 C 6.453389 5.531618 4.953049 3.747518 2.414461 30 C 5.091460 4.150599 3.779915 2.472142 1.397675 31 C 8.775957 7.728012 6.605692 5.683514 4.215462 32 H 6.484191 7.728417 9.833361 9.944572 11.271559 33 H 4.653198 5.332319 6.744768 7.321317 8.770741 34 H 3.867008 4.577253 6.213303 6.551027 7.915363 35 H 5.998912 7.045087 9.116417 8.856013 9.880034 36 H 1.080505 2.085884 4.455175 3.865676 4.915635 37 H 4.835817 3.483720 1.076972 2.223988 2.929046 38 H 6.196758 4.835499 2.706502 2.735154 2.157721 39 H 8.141761 6.862364 5.047390 4.641311 3.394985 40 H 6.931035 6.170200 5.894852 4.613006 3.395210 41 H 4.456869 3.756223 4.048088 2.657633 2.139977 42 H 2.695353 3.896861 6.108444 5.917585 7.108334 43 H 2.832605 3.576377 5.317493 5.502842 6.823000 26 27 28 29 30 26 C 0.000000 27 C 1.382035 0.000000 28 C 2.404001 1.397495 0.000000 29 C 2.783004 2.421319 1.397700 0.000000 30 C 2.410499 2.783389 2.404165 1.381727 0.000000 31 C 3.708796 2.445703 1.428146 2.448107 3.710288 32 H 12.435378 13.669018 13.850524 12.821039 11.501507 33 H 9.645798 10.994503 11.532414 10.818027 9.445477 34 H 8.921893 10.197387 10.571088 9.743364 8.401927 35 H 11.125248 12.142561 12.049072 10.913952 9.776227 36 H 6.239669 7.306164 7.292232 6.200660 4.906403 37 H 2.878592 4.208541 5.252177 5.286934 4.299235 38 H 1.080668 2.125146 3.377189 3.863582 3.396197 39 H 2.141969 1.080049 2.149792 3.398608 3.863415 40 H 3.863159 3.398522 2.149807 1.080178 2.141855 41 H 3.384334 3.863093 3.387746 2.141900 1.079801 42 H 8.305807 9.452740 9.564156 8.548790 7.265898 43 H 7.825851 9.078096 9.441937 8.634236 7.309186 31 32 33 34 35 31 C 0.000000 32 H 15.201166 0.000000 33 H 12.951882 4.152184 0.000000 34 H 11.955252 4.964251 3.560726 0.000000 35 H 13.251101 5.579640 7.024144 4.254083 0.000000 36 H 8.606783 6.629522 5.416629 4.505782 5.822570 37 H 6.582868 10.696237 7.375468 6.956325 10.033575 38 H 4.568867 12.464620 9.388429 8.837382 11.406386 39 H 2.663615 14.570579 11.724452 11.010643 13.108408 40 H 2.667043 13.135324 11.430813 10.256627 11.029494 41 H 4.586999 10.725048 8.990060 7.847385 8.914847 42 H 10.885325 4.574227 3.829846 4.517606 6.137535 43 H 10.816962 5.148439 2.784121 4.424753 7.181986 36 37 38 39 40 36 H 0.000000 37 H 5.529373 0.000000 38 H 6.592580 2.209895 0.000000 39 H 8.304798 4.652898 2.449318 0.000000 40 H 6.521691 6.307820 4.943704 4.288407 0.000000 41 H 4.095537 4.776703 4.284276 4.943136 2.476075 42 H 2.678932 7.081436 8.471505 10.381570 8.886893 43 H 3.385866 6.143137 7.773435 9.895057 9.165697 41 42 43 41 H 0.000000 42 H 6.528450 0.000000 43 H 6.793446 1.780319 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3366379 0.0584630 0.0557306 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.4821799418 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.4469339617 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-47478.chk" B after Tr= -0.000038 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= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 543. Iteration 1 A*A^-1 deviation from orthogonality is 2.88D-15 for 2046 1763. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 543. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 3180 1049. Error on total polarization charges = 0.00602 SCF Done: E(RPW6B95D3) = -1756.79213802 A.U. after 5 cycles NFock= 5 Conv=0.44D-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 -0.000000588 -0.000000087 -0.000000180 2 9 -0.000000981 0.000001123 0.000000386 3 9 0.000000509 -0.000000135 0.000000045 4 8 -0.000000844 -0.000000079 -0.000000170 5 1 -0.000000927 0.000000206 -0.000000045 6 7 -0.000001422 -0.000000461 -0.000000579 7 7 -0.000000538 -0.000000570 -0.000000416 8 7 -0.000000732 -0.000000567 -0.000000459 9 7 0.000000358 -0.000000012 0.000000007 10 7 0.000002026 0.000000129 0.000000493 11 6 -0.000000850 -0.000000463 -0.000000448 12 6 -0.000001098 -0.000000522 -0.000000513 13 6 -0.000000424 -0.000000606 -0.000000388 14 6 -0.000000372 -0.000000067 -0.000000199 15 6 -0.000000300 0.000000138 0.000000096 16 6 -0.000000663 0.000000551 0.000000125 17 6 -0.000000621 0.000000897 0.000000295 18 6 -0.000000163 0.000000842 0.000000453 19 6 0.000000110 0.000000452 0.000000217 20 6 0.000000047 0.000000178 0.000000109 21 6 0.000000004 -0.000000156 -0.000000136 22 6 -0.000000056 -0.000000091 0.000000028 23 6 -0.000000221 -0.000000058 -0.000000124 24 6 0.000000233 -0.000000045 0.000000069 25 6 0.000000604 0.000000007 0.000000133 26 6 0.000000523 -0.000000021 0.000000079 27 6 0.000000859 0.000000035 0.000000214 28 6 0.000001345 0.000000060 0.000000328 29 6 0.000001454 0.000000097 0.000000374 30 6 0.000001099 0.000000029 0.000000231 31 6 0.000001719 0.000000105 0.000000444 32 1 -0.000000918 -0.000000452 -0.000000435 33 1 -0.000001389 -0.000000549 -0.000000580 34 1 -0.000001043 0.000000528 0.000000060 35 1 -0.000000117 0.000001080 0.000000577 36 1 0.000000355 -0.000000121 0.000000010 37 1 -0.000000422 -0.000000036 -0.000000105 38 1 0.000000150 -0.000000051 0.000000010 39 1 0.000000796 0.000000010 0.000000182 40 1 0.000001815 0.000000121 0.000000448 41 1 0.000001168 0.000000062 0.000000268 42 1 -0.000000017 -0.000000675 -0.000000373 43 1 -0.000000470 -0.000000827 -0.000000531 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002026 RMS 0.000000594 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 0.000000024 Search for a local minimum. Step number 207 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 207 DE= -1.18D-11 DEPred=-5.62D-12 R= 2.10D+00 Trust test= 2.10D+00 RLast= 8.90D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 0 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00118 0.00374 0.00562 0.00670 0.01092 Eigenvalues --- 0.01192 0.01448 0.01524 0.01620 0.01842 Eigenvalues --- 0.01854 0.01887 0.01987 0.02093 0.02122 Eigenvalues --- 0.02124 0.02156 0.02182 0.02189 0.02216 Eigenvalues --- 0.02229 0.02235 0.02254 0.02260 0.02309 Eigenvalues --- 0.02316 0.02379 0.02430 0.02508 0.02523 Eigenvalues --- 0.02589 0.03442 0.04340 0.05220 0.05444 Eigenvalues --- 0.05612 0.06220 0.06337 0.07063 0.07480 Eigenvalues --- 0.08066 0.08121 0.09301 0.12795 0.13340 Eigenvalues --- 0.15384 0.15740 0.15838 0.15917 0.15987 Eigenvalues --- 0.16002 0.16007 0.16011 0.16043 0.16127 Eigenvalues --- 0.16250 0.16658 0.19948 0.21680 0.22053 Eigenvalues --- 0.22840 0.23067 0.23343 0.23425 0.23656 Eigenvalues --- 0.23944 0.24360 0.24790 0.24909 0.24939 Eigenvalues --- 0.25208 0.25849 0.25875 0.26305 0.26692 Eigenvalues --- 0.27597 0.31336 0.33003 0.34352 0.34673 Eigenvalues --- 0.34937 0.35396 0.35500 0.35800 0.35862 Eigenvalues --- 0.35884 0.35951 0.35999 0.36098 0.36286 Eigenvalues --- 0.36454 0.36566 0.37041 0.38380 0.39857 Eigenvalues --- 0.40607 0.41202 0.41747 0.42306 0.43012 Eigenvalues --- 0.43751 0.44637 0.45067 0.46122 0.46270 Eigenvalues --- 0.46810 0.47257 0.47452 0.47828 0.49460 Eigenvalues --- 0.49959 0.51695 0.52344 0.52817 0.53536 Eigenvalues --- 0.53623 0.54434 0.54755 0.56347 0.57064 Eigenvalues --- 0.60987 0.67491 1.28703 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 207 206 205 204 203 202 201 200 199 198 RFO step: Lambda=-8.09769728D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.17850229D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002609 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34424 -0.00000 0.00000 -0.00000 -0.00000 3.34424 R2 3.19374 -0.00000 0.00000 -0.00000 -0.00000 3.19374 R3 2.53761 -0.00000 0.00000 -0.00000 -0.00000 2.53761 R4 2.57882 0.00000 0.00000 0.00000 0.00000 2.57882 R5 1.82276 0.00000 0.00000 0.00000 0.00000 1.82276 R6 2.66387 0.00000 0.00000 0.00000 0.00000 2.66387 R7 2.56532 -0.00000 0.00000 0.00000 0.00000 2.56532 R8 2.48643 0.00000 0.00000 0.00000 0.00000 2.48643 R9 2.55376 0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48837 -0.00000 0.00000 -0.00000 -0.00000 2.48837 R11 2.54294 -0.00000 0.00000 -0.00000 -0.00000 2.54294 R12 2.71707 0.00000 0.00000 0.00000 0.00000 2.71707 R13 2.52435 -0.00000 0.00000 -0.00000 -0.00000 2.52435 R14 2.53347 0.00000 0.00000 0.00000 0.00000 2.53347 R15 2.18966 -0.00000 0.00000 -0.00000 -0.00000 2.18966 R16 2.03527 -0.00000 0.00000 0.00000 0.00000 2.03527 R17 2.03345 0.00000 0.00000 0.00000 0.00000 2.03345 R18 2.91675 0.00000 0.00000 -0.00000 -0.00000 2.91675 R19 2.04768 0.00000 0.00000 0.00000 0.00000 2.04768 R20 2.05702 0.00000 0.00000 0.00000 0.00000 2.05702 R21 2.95420 -0.00000 0.00000 -0.00000 -0.00000 2.95420 R22 2.77511 -0.00000 0.00000 -0.00000 -0.00000 2.77511 R23 2.63483 -0.00000 0.00000 0.00000 0.00000 2.63483 R24 2.62753 -0.00000 0.00000 0.00000 0.00000 2.62753 R25 2.61390 0.00000 0.00000 -0.00000 -0.00000 2.61390 R26 2.03921 0.00000 0.00000 0.00000 0.00000 2.03921 R27 2.63618 -0.00000 0.00000 -0.00000 -0.00000 2.63618 R28 2.59433 -0.00000 0.00000 -0.00000 -0.00000 2.59433 R29 2.04946 -0.00000 0.00000 -0.00000 -0.00000 2.04946 R30 2.57046 0.00000 0.00000 0.00000 0.00000 2.57046 R31 2.61316 0.00000 0.00000 0.00000 0.00000 2.61316 R32 2.04186 0.00000 0.00000 0.00000 0.00000 2.04186 R33 2.63261 0.00000 0.00000 0.00000 0.00000 2.63261 R34 2.03518 0.00000 0.00000 0.00000 0.00000 2.03518 R35 2.77465 0.00000 0.00000 0.00000 0.00000 2.77465 R36 2.64018 0.00000 0.00000 0.00000 0.00000 2.64018 R37 2.64122 0.00000 0.00000 0.00000 0.00000 2.64122 R38 2.61167 0.00000 0.00000 0.00000 0.00000 2.61167 R39 2.04217 0.00000 0.00000 -0.00000 -0.00000 2.04217 R40 2.64088 0.00000 0.00000 -0.00000 -0.00000 2.64088 R41 2.04100 0.00000 0.00000 0.00000 0.00000 2.04100 R42 2.64127 0.00000 0.00000 -0.00000 -0.00000 2.64127 R43 2.69881 0.00000 0.00000 0.00000 0.00000 2.69881 R44 2.61109 0.00000 0.00000 0.00000 0.00000 2.61109 R45 2.04124 0.00000 0.00000 0.00000 0.00000 2.04124 R46 2.04053 0.00000 0.00000 -0.00000 -0.00000 2.04053 A1 1.55286 -0.00000 0.00000 -0.00000 -0.00000 1.55286 A2 1.89948 0.00000 0.00000 0.00000 0.00000 1.89948 A3 1.78828 0.00000 0.00000 -0.00000 -0.00000 1.78828 A4 1.78391 0.00000 0.00000 0.00000 0.00000 1.78391 A5 1.91521 -0.00000 0.00000 -0.00000 -0.00000 1.91521 A6 2.10281 -0.00000 0.00000 0.00000 0.00000 2.10281 A7 2.25650 0.00000 0.00000 0.00000 0.00000 2.25650 A8 1.95894 -0.00000 0.00000 0.00000 0.00000 1.95894 A9 2.01197 -0.00000 0.00000 -0.00000 -0.00000 2.01197 A10 2.15007 -0.00000 0.00000 -0.00000 -0.00000 2.15007 A11 2.12112 0.00000 0.00000 0.00000 0.00000 2.12112 A12 1.92524 0.00000 0.00000 0.00000 0.00000 1.92524 A13 2.21875 0.00000 0.00000 0.00000 0.00000 2.21875 A14 2.13919 -0.00000 0.00000 -0.00000 -0.00000 2.13919 A15 1.93450 0.00000 0.00000 0.00000 0.00000 1.93450 A16 1.87756 -0.00000 0.00000 -0.00000 -0.00000 1.87756 A17 1.91910 -0.00000 0.00000 0.00000 0.00000 1.91910 A18 1.92570 -0.00000 0.00000 -0.00000 -0.00000 1.92570 A19 1.88581 -0.00000 0.00000 0.00000 0.00000 1.88581 A20 1.92151 0.00000 0.00000 -0.00000 -0.00000 1.92151 A21 1.83263 0.00000 0.00000 0.00000 0.00000 1.83263 A22 1.94308 0.00000 0.00000 0.00000 0.00000 1.94308 A23 1.95931 -0.00000 0.00000 -0.00000 -0.00000 1.95931 A24 1.91532 -0.00000 0.00000 0.00000 0.00000 1.91532 A25 1.97051 0.00000 0.00000 0.00000 0.00000 1.97051 A26 1.84494 0.00000 0.00000 -0.00000 -0.00000 1.84494 A27 2.09276 0.00000 0.00000 0.00000 0.00000 2.09276 A28 2.11351 -0.00000 0.00000 -0.00000 -0.00000 2.11351 A29 2.07288 -0.00000 0.00000 -0.00000 -0.00000 2.07288 A30 2.07531 -0.00000 0.00000 0.00000 0.00000 2.07531 A31 2.13493 0.00000 0.00000 -0.00000 -0.00000 2.13493 A32 2.07045 -0.00000 0.00000 0.00000 0.00000 2.07045 A33 2.06678 -0.00000 0.00000 -0.00000 -0.00000 2.06678 A34 2.08972 -0.00000 0.00000 -0.00000 -0.00000 2.08972 A35 2.12474 0.00000 0.00000 0.00000 0.00000 2.12474 A36 2.05626 -0.00000 0.00000 0.00000 0.00000 2.05626 A37 2.07205 -0.00000 0.00000 -0.00000 -0.00000 2.07205 A38 2.15264 0.00000 0.00000 0.00000 0.00000 2.15264 A39 2.11738 0.00000 0.00000 -0.00000 -0.00000 2.11738 A40 2.05698 -0.00000 0.00000 -0.00000 -0.00000 2.05698 A41 2.11133 0.00000 0.00000 0.00000 0.00000 2.11133 A42 2.11337 0.00000 0.00000 0.00000 0.00000 2.11337 A43 2.22921 -0.00000 0.00000 -0.00000 -0.00000 2.22921 A44 2.04357 0.00000 0.00000 0.00000 0.00000 2.04357 A45 2.01020 0.00000 0.00000 0.00000 0.00000 2.01020 A46 1.96628 0.00000 0.00000 0.00000 0.00000 1.96628 A47 2.19193 -0.00000 0.00000 -0.00000 -0.00000 2.19193 A48 2.12377 0.00000 0.00000 0.00000 0.00000 2.12377 A49 1.94758 0.00000 0.00000 0.00000 0.00000 1.94758 A50 2.10236 -0.00000 0.00000 -0.00000 -0.00000 2.10236 A51 2.23321 0.00000 0.00000 0.00000 0.00000 2.23321 A52 1.99908 -0.00000 0.00000 -0.00000 -0.00000 1.99908 A53 2.09328 -0.00000 0.00000 -0.00000 -0.00000 2.09328 A54 2.19076 0.00000 0.00000 0.00000 0.00000 2.19076 A55 2.12246 0.00000 0.00000 0.00000 0.00000 2.12246 A56 2.08037 -0.00000 0.00000 -0.00000 -0.00000 2.08037 A57 2.08036 0.00000 0.00000 -0.00000 -0.00000 2.08036 A58 2.10554 -0.00000 0.00000 0.00000 0.00000 2.10554 A59 2.10442 0.00000 0.00000 0.00000 0.00000 2.10442 A60 2.07321 -0.00000 0.00000 -0.00000 -0.00000 2.07321 A61 2.08986 0.00000 0.00000 0.00000 0.00000 2.08986 A62 2.10170 -0.00000 0.00000 -0.00000 -0.00000 2.10170 A63 2.09162 -0.00000 0.00000 0.00000 0.00000 2.09162 A64 2.09527 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0.00408 D9 3.13865 -0.00000 0.00000 -0.00000 -0.00000 3.13865 D10 -0.01312 0.00000 0.00000 0.00000 0.00000 -0.01312 D11 3.13016 0.00000 0.00000 0.00000 0.00000 3.13016 D12 -0.01427 0.00000 0.00000 0.00000 0.00000 -0.01427 D13 -3.02741 -0.00000 0.00000 -0.00000 -0.00000 -3.02741 D14 0.00631 0.00000 0.00000 0.00000 0.00000 0.00631 D15 -3.12838 -0.00000 0.00000 -0.00000 -0.00000 -3.12838 D16 0.01816 -0.00000 0.00000 -0.00000 -0.00000 0.01816 D17 -3.12503 -0.00000 0.00000 -0.00000 -0.00000 -3.12503 D18 3.01664 -0.00000 0.00000 0.00000 0.00000 3.01664 D19 -0.12655 0.00000 0.00000 0.00000 0.00000 -0.12655 D20 1.74106 -0.00000 0.00000 0.00000 0.00000 1.74106 D21 -0.36561 -0.00000 0.00000 0.00000 0.00000 -0.36561 D22 -2.45820 0.00000 0.00000 0.00000 0.00000 -2.45820 D23 -1.24411 -0.00000 0.00000 -0.00000 -0.00000 -1.24411 D24 2.93240 -0.00000 0.00000 -0.00000 -0.00000 2.93240 D25 0.83981 0.00000 0.00000 -0.00000 -0.00000 0.83981 D26 0.00822 -0.00000 0.00000 -0.00000 -0.00000 0.00822 D27 -3.08352 -0.00000 0.00000 -0.00000 -0.00000 -3.08352 D28 -0.01022 0.00000 0.00000 0.00000 0.00000 -0.01022 D29 -3.14069 0.00000 0.00000 -0.00000 -0.00000 -3.14069 D30 1.21083 0.00000 0.00000 0.00000 0.00000 1.21083 D31 -0.87924 0.00000 0.00000 0.00000 0.00000 -0.87924 D32 -2.93236 -0.00000 0.00000 0.00000 0.00000 -2.93236 D33 -2.99446 0.00000 0.00000 0.00000 0.00000 -2.99446 D34 1.19865 -0.00000 0.00000 0.00000 0.00000 1.19865 D35 -0.85447 -0.00000 0.00000 0.00000 0.00000 -0.85447 D36 -0.89297 0.00000 0.00000 0.00000 0.00000 -0.89297 D37 -2.98304 -0.00000 0.00000 0.00000 0.00000 -2.98304 D38 1.24702 -0.00000 0.00000 0.00000 0.00000 1.24702 D39 -0.07081 -0.00000 0.00000 0.00000 0.00000 -0.07081 D40 -3.11477 -0.00000 0.00000 0.00000 0.00000 -3.11477 D41 1.95042 0.00000 0.00000 0.00000 0.00000 1.95042 D42 -1.09354 0.00000 0.00000 0.00000 0.00000 -1.09354 D43 -2.20289 0.00000 0.00000 0.00000 0.00000 -2.20288 D44 1.03634 0.00000 0.00000 0.00000 0.00000 1.03634 D45 0.08882 -0.00000 0.00000 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0.00000 -3.10264 D64 0.10828 0.00000 0.00000 0.00000 0.00000 0.10828 D65 0.10687 0.00000 0.00000 0.00000 0.00000 0.10687 D66 -2.96539 0.00000 0.00000 0.00000 0.00000 -2.96539 D67 -0.04617 -0.00000 0.00000 -0.00000 -0.00000 -0.04617 D68 3.02264 -0.00000 0.00000 -0.00000 -0.00000 3.02264 D69 3.03001 -0.00000 0.00000 -0.00000 -0.00000 3.03001 D70 -0.05150 0.00000 0.00000 0.00000 0.00000 -0.05150 D71 0.09394 -0.00000 0.00000 -0.00000 -0.00000 0.09394 D72 -3.10423 -0.00000 0.00000 0.00000 0.00000 -3.10423 D73 -3.07043 -0.00000 0.00000 -0.00000 -0.00000 -3.07043 D74 0.01459 -0.00000 0.00000 0.00000 0.00000 0.01459 D75 0.00763 0.00000 0.00000 -0.00000 -0.00000 0.00762 D76 3.13737 -0.00000 0.00000 0.00000 0.00000 3.13738 D77 -3.12421 -0.00000 0.00000 -0.00001 -0.00001 -3.12421 D78 0.00554 -0.00000 0.00000 -0.00000 -0.00000 0.00554 D79 -3.06104 -0.00000 0.00000 -0.00004 -0.00004 -3.06108 D80 0.08040 -0.00000 0.00000 -0.00004 -0.00004 0.08036 D81 0.09298 -0.00000 0.00000 -0.00004 -0.00004 0.09294 D82 -3.04876 -0.00000 0.00000 -0.00004 -0.00004 -3.04880 D83 -3.13844 0.00000 0.00000 -0.00000 -0.00000 -3.13844 D84 0.01038 -0.00000 0.00000 -0.00000 -0.00000 0.01037 D85 0.00331 0.00000 0.00000 -0.00000 -0.00000 0.00330 D86 -3.13106 -0.00000 0.00000 -0.00000 -0.00000 -3.13107 D87 3.13867 0.00000 0.00000 0.00000 0.00000 3.13867 D88 -0.00176 -0.00000 0.00000 0.00000 0.00000 -0.00176 D89 -0.00307 0.00000 0.00000 0.00000 0.00000 -0.00307 D90 3.13968 -0.00000 0.00000 0.00000 0.00000 3.13969 D91 -0.00119 -0.00000 0.00000 0.00000 0.00000 -0.00119 D92 -3.14033 -0.00000 0.00000 -0.00000 -0.00000 -3.14033 D93 3.13330 -0.00000 0.00000 0.00000 0.00000 3.13331 D94 -0.00583 0.00000 0.00000 0.00000 0.00000 -0.00583 D95 -0.00119 0.00000 0.00000 0.00000 0.00000 -0.00119 D96 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 D97 3.13796 0.00000 0.00000 0.00000 0.00000 3.13796 D98 -0.00250 0.00000 0.00000 0.00000 0.00000 -0.00250 D99 0.00142 0.00000 0.00000 -0.00000 -0.00000 0.00142 D100 -3.14100 0.00000 0.00000 -0.00000 -0.00000 -3.14100 D101 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D102 -0.00054 0.00000 0.00000 0.00000 0.00000 -0.00054 D103 0.00073 -0.00000 0.00000 -0.00000 -0.00000 0.00073 D104 3.14114 0.00000 0.00000 -0.00000 -0.00000 3.14114 D105 -3.14003 -0.00000 0.00000 -0.00000 -0.00000 -3.14003 D106 0.00038 0.00000 0.00000 -0.00000 -0.00000 0.00038 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=-5.325321D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230426 5.330084 7.763598 2 9 0 -0.203583 7.355424 1.467820 3 9 0 3.054931 10.102380 4.835538 4 8 0 2.795748 5.892481 5.092402 5 1 0 1.848588 5.713660 5.056492 6 7 0 4.825376 6.250015 1.486282 7 7 0 4.794777 8.246449 2.543002 8 7 0 4.713263 7.233245 3.433529 9 7 0 1.924307 7.702738 8.770838 10 7 0 -0.168176 9.200037 15.905341 11 6 0 4.864255 7.603942 1.395707 12 6 0 4.719672 6.055156 2.783236 13 6 0 4.478087 7.503272 4.826038 14 6 0 2.992694 7.285281 5.184378 15 6 0 2.086294 8.055938 4.170265 16 6 0 1.291247 7.347090 3.270552 17 6 0 0.557311 8.048028 2.330704 18 6 0 0.529595 9.442639 2.312422 19 6 0 1.357712 10.111252 3.179560 20 6 0 2.140997 9.441471 4.067297 21 6 0 2.641613 7.810411 6.510102 22 6 0 2.259319 7.094469 7.629693 23 6 0 1.765552 5.490817 9.380488 24 6 0 1.654981 6.829082 9.751420 25 6 0 1.266452 7.316553 11.080808 26 6 0 1.070445 6.442316 12.152839 27 6 0 0.701222 6.922705 13.394983 28 6 0 0.523251 8.296112 13.582258 29 6 0 0.719728 9.179048 12.516714 30 6 0 1.088522 8.688659 11.278699 31 6 0 0.141664 8.795878 14.864533 32 1 0 4.952238 8.129958 0.460007 33 1 0 4.647788 5.110998 3.294407 34 1 0 1.281012 6.268619 3.235139 35 1 0 -0.185328 9.941257 1.667084 36 1 0 2.660963 8.883477 6.635186 37 1 0 1.585634 4.618594 9.986066 38 1 0 1.211382 5.378263 12.027254 39 1 0 0.551779 6.243774 14.221558 40 1 0 0.581655 10.239935 12.665845 41 1 0 1.242878 9.360578 10.447633 42 1 0 4.763424 8.531824 5.012633 43 1 0 5.075302 6.832099 5.440654 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.047213 0.000000 3 F 5.659342 5.431869 0.000000 4 O 2.787681 4.926843 4.225683 0.000000 5 H 2.760679 4.448074 4.556858 0.964561 0.000000 6 N 6.854541 5.149048 5.403029 4.153472 4.679247 7 N 6.506589 5.189754 3.424510 4.004588 4.627384 8 N 5.341909 5.296632 3.598282 2.868165 3.626225 9 N 2.595714 7.614631 4.745859 4.191340 4.214087 10 N 9.328334 14.554925 11.564738 11.689500 11.572367 11 C 7.256550 5.074440 4.620421 4.568739 5.105758 12 C 5.614809 5.259225 4.833563 3.010016 3.677966 13 C 4.289986 5.763464 2.963246 2.344325 3.189057 14 C 3.325090 4.902439 2.839298 1.409658 1.948160 15 C 4.512548 3.610743 2.359825 2.456462 2.515585 16 C 5.013764 2.341886 3.626484 2.774625 2.483608 17 C 6.301021 1.342844 4.090558 4.157398 3.814000 18 C 7.037133 2.367988 3.630247 5.046519 4.814036 19 C 6.680913 3.600317 2.371265 4.850251 4.806522 20 C 5.529389 4.075037 1.364651 3.751648 3.867892 21 C 2.809333 5.807474 2.868469 2.389997 2.671748 22 C 1.769695 6.640983 4.181845 2.858387 2.949016 23 C 1.690052 8.364482 6.601937 4.428354 4.330530 24 C 2.555302 8.505840 6.069616 4.887230 4.829492 25 C 3.984870 9.724816 7.068443 6.342534 6.261033 26 C 4.674191 10.799377 8.418857 7.288948 7.175973 27 C 6.048752 11.969257 9.429441 8.624456 8.503450 28 C 6.750450 12.172625 9.283163 9.111495 9.006346 29 C 6.299909 11.236376 8.081223 8.380441 8.302900 30 C 4.993988 9.985008 6.883291 7.000250 6.938601 31 C 8.173000 13.478353 10.524961 10.534154 10.421675 32 H 8.281907 5.310186 5.160959 5.578156 6.049695 33 H 5.085794 5.648864 5.461335 2.696953 3.362093 34 H 4.721141 2.551192 4.517277 2.425970 1.986819 35 H 8.016624 2.593563 4.534792 6.083765 5.787701 36 H 3.753036 6.102642 2.208996 3.368145 3.633176 37 H 2.421020 9.124256 7.665421 5.199530 5.056581 38 H 4.384009 10.835725 8.799814 7.132097 7.007856 39 H 6.734830 12.824358 10.452367 9.407459 9.271524 40 H 7.131417 11.590201 8.212778 9.008862 8.943967 41 H 4.942083 9.313964 5.943855 6.566399 6.536918 42 H 4.922908 6.214561 2.327436 3.293059 4.054656 43 H 3.968052 6.627511 3.891376 2.490086 3.436593 6 7 8 9 10 6 N 0.000000 7 N 2.259058 0.000000 8 N 2.184281 1.351394 0.000000 9 N 7.974420 6.879038 6.040328 0.000000 10 N 15.541797 14.286089 13.536721 7.584294 0.000000 11 C 1.357510 1.316787 2.076760 7.940127 15.440284 12 C 1.315764 2.205701 1.345666 6.810284 14.351689 13 C 3.584025 2.421747 1.437812 4.703512 12.133331 14 C 4.255164 3.338895 2.455308 3.765424 11.340037 15 C 4.238833 3.165465 2.849662 4.616953 12.004315 16 C 4.108195 3.689566 3.427785 5.548008 12.853062 17 C 4.707683 4.247418 4.376303 6.592665 13.642735 18 C 5.415634 4.435743 4.862240 6.832540 13.612978 19 C 5.459033 3.961833 4.427996 6.114275 12.849286 20 C 4.904378 3.285438 3.448837 5.019307 12.063575 21 C 5.695826 4.534769 3.753685 2.374247 9.904367 22 C 6.711129 5.799141 4.863012 1.335828 8.877640 23 C 8.500435 7.970002 6.862315 2.299885 7.750569 24 C 8.871259 7.989277 7.030802 1.340654 6.842227 25 C 10.288750 9.284822 8.388583 2.432668 5.374178 26 C 11.309816 10.463007 9.482724 3.708865 4.818763 27 C 12.620552 11.673688 10.743531 4.846350 3.499142 28 C 13.000286 11.836959 11.030983 5.046268 2.586864 29 C 12.128727 10.814375 10.111316 4.202629 3.503085 30 C 10.761157 9.499699 8.763770 2.821338 4.821474 31 C 14.401256 13.182316 12.410044 6.442506 1.158718 32 H 2.145581 2.092183 3.114969 8.855551 16.307116 33 H 2.144345 3.227579 2.127810 6.642722 14.104942 34 H 3.952388 4.091138 3.570743 5.754519 13.085388 35 H 6.226164 5.333016 5.869399 7.741114 14.257547 36 H 6.175032 4.658856 4.145576 2.549082 9.697423 37 H 9.241418 8.880267 7.717137 3.332180 7.687866 38 H 11.177344 10.536520 9.463416 4.063950 5.616822 39 H 13.433203 12.585802 11.605109 5.807130 3.477492 40 H 12.606001 11.144341 10.552063 4.838508 3.483958 41 H 10.139809 8.737304 8.109672 2.454470 5.639452 42 H 4.200672 2.486263 2.045090 4.782475 11.975736 43 H 4.004791 3.236583 2.078591 4.666573 11.941979 11 12 13 14 15 11 C 0.000000 12 C 2.084437 0.000000 13 C 3.453467 2.515640 0.000000 14 C 4.237725 3.203302 1.543477 0.000000 15 C 3.952157 3.586316 2.540896 1.563297 0.000000 16 C 4.043192 3.696034 3.549630 2.561537 1.394291 17 C 4.429583 4.636979 4.679309 3.828358 2.392036 18 C 4.796921 5.408646 5.066557 4.355362 2.792459 19 C 4.665253 5.283158 4.387390 3.831263 2.395129 20 C 4.234388 4.445841 3.129584 2.573405 1.390431 21 C 5.580305 4.613976 2.510586 1.468524 2.417333 22 C 6.775532 5.533683 3.598684 2.560042 3.594718 23 C 8.821790 7.250451 5.670170 4.725814 5.816282 24 C 8.984308 7.651593 5.716979 4.780739 5.730662 25 C 10.335762 9.075547 7.033606 6.144004 6.998173 26 C 11.465525 10.062615 8.149826 7.277711 8.207144 27 C 12.719181 11.380235 9.382355 8.532077 9.396704 28 C 12.955132 11.800454 9.640576 8.811602 9.543919 29 C 11.972254 10.977197 8.722384 7.906698 8.531827 30 C 10.635145 9.606950 7.384520 6.537285 7.205950 31 C 14.322460 13.207098 11.011211 10.203709 10.894790 32 H 1.077018 3.123504 4.436190 5.183914 4.688830 33 H 3.141129 1.076057 2.845640 3.322474 4.000132 34 H 4.243375 3.474790 3.778441 2.786214 2.171969 35 H 5.570905 6.356618 6.137605 5.433727 3.870479 36 H 5.826135 5.203383 2.912030 2.183832 2.662874 37 H 9.667261 7.985403 6.581302 5.669854 6.774181 38 H 11.459796 9.910507 8.188073 7.323575 8.346717 39 H 13.599631 12.175472 10.260508 9.418780 10.327979 40 H 12.341197 11.502240 9.172463 8.397347 8.899924 41 H 9.906438 9.041952 6.746740 5.922041 6.466744 42 H 3.735410 3.332568 1.083584 2.172291 2.846590 43 H 4.123334 2.791413 1.088527 2.146697 3.470712 16 17 18 19 20 16 C 0.000000 17 C 1.383217 0.000000 18 C 2.426819 1.395005 0.000000 19 C 2.766458 2.370251 1.372861 0.000000 20 C 2.396520 2.732306 2.382478 1.360228 0.000000 21 C 3.540175 4.676338 4.974464 4.246737 2.979642 22 C 4.472481 5.646715 6.064587 5.451381 4.267679 23 C 6.403283 7.595961 8.191583 7.743789 6.631638 24 C 6.511704 7.599851 7.964663 7.351895 6.274555 25 C 7.810355 8.809214 9.052502 8.381432 7.380342 26 C 8.930980 9.965739 10.301857 9.698626 8.690052 27 C 10.150484 11.122289 11.366735 10.721598 9.768462 28 C 10.383725 11.254340 11.328008 10.592790 9.719230 29 C 9.443210 10.249896 10.209466 9.405236 8.572136 30 C 8.122273 8.986612 9.015265 8.227532 7.326578 31 C 11.740567 12.562997 12.574747 11.821488 10.999746 32 H 4.681335 4.777196 4.971352 4.923628 4.757697 33 H 4.033243 5.127073 6.056973 5.986680 5.063039 34 H 1.079101 2.123215 3.389754 3.843801 3.391025 35 H 3.388375 2.139210 1.084526 2.167361 3.379733 36 H 3.944283 4.863321 4.851976 3.891946 2.678764 37 H 7.254618 8.451215 9.125318 8.749272 7.655090 38 H 8.975661 10.078618 10.552816 10.035153 8.985252 39 H 11.031258 12.026960 12.331291 11.727431 10.763823 40 H 9.856146 10.565045 10.384207 9.518846 8.775199 41 H 7.454325 8.250898 8.166833 7.307639 6.443745 42 H 4.061336 5.011804 5.103531 4.177754 2.932276 43 H 4.392452 5.618053 6.104441 5.448474 4.159938 21 22 23 24 25 21 C 0.000000 22 C 1.382826 0.000000 23 C 3.793035 2.425034 0.000000 24 C 3.527406 2.222022 1.393115 0.000000 25 C 4.798575 3.597958 2.544308 1.468283 0.000000 26 C 6.015043 4.722031 3.012384 2.501616 1.397126 27 C 7.207963 5.974591 4.393094 3.767489 2.414540 28 C 7.398565 6.315926 5.202679 4.255386 2.787317 29 C 6.453387 5.531617 4.953051 3.747518 2.414461 30 C 5.091457 4.150597 3.779917 2.472142 1.397675 31 C 8.775956 7.728012 6.605694 5.683515 4.215462 32 H 6.484192 7.728418 9.833362 9.944573 11.271560 33 H 4.653199 5.332321 6.744770 7.321320 8.770744 34 H 3.867007 4.577250 6.213298 6.551022 7.915359 35 H 5.998910 7.045084 9.116411 8.856007 9.880027 36 H 1.080505 2.085884 4.455175 3.865677 4.915635 37 H 4.835816 3.483720 1.076972 2.223989 2.929048 38 H 6.196763 4.835502 2.706500 2.735156 2.157721 39 H 8.141764 6.862365 5.047390 4.641311 3.394985 40 H 6.931031 6.170198 5.894854 4.613006 3.395210 41 H 4.456863 3.756220 4.048091 2.657633 2.139977 42 H 2.695353 3.896861 6.108446 5.917588 7.108336 43 H 2.832606 3.576379 5.317497 5.502845 6.823003 26 27 28 29 30 26 C 0.000000 27 C 1.382035 0.000000 28 C 2.404001 1.397495 0.000000 29 C 2.783004 2.421319 1.397700 0.000000 30 C 2.410499 2.783389 2.404165 1.381727 0.000000 31 C 3.708797 2.445703 1.428147 2.448108 3.710288 32 H 12.435384 13.669023 13.850524 12.821034 11.501502 33 H 9.645808 10.994512 11.532417 10.818024 9.445473 34 H 8.921877 10.197373 10.571084 9.743371 8.401935 35 H 11.125224 12.142538 12.049065 10.913961 9.776238 36 H 6.239673 7.306167 7.292231 6.200656 4.906398 37 H 2.878592 4.208542 5.252180 5.286939 4.299239 38 H 1.080668 2.125146 3.377189 3.863581 3.396197 39 H 2.141969 1.080049 2.149792 3.398608 3.863415 40 H 3.863159 3.398522 2.149807 1.080178 2.141855 41 H 3.384334 3.863093 3.387746 2.141899 1.079801 42 H 8.305822 9.452752 9.564157 8.548778 7.265885 43 H 7.825870 9.078113 9.441940 8.634224 7.309173 31 32 33 34 35 31 C 0.000000 32 H 15.201165 0.000000 33 H 12.951884 4.152184 0.000000 34 H 11.955248 4.964256 3.560728 0.000000 35 H 13.251093 5.579644 7.024144 4.254083 0.000000 36 H 8.606782 6.629522 5.416629 4.505782 5.822568 37 H 6.582871 10.696237 7.375469 6.956320 10.033569 38 H 4.568866 12.464631 9.388447 8.837356 11.406350 39 H 2.663615 14.570587 11.724466 11.010622 13.108376 40 H 2.667043 13.135314 11.430804 10.256640 11.029516 41 H 4.586999 10.725038 8.990049 7.847403 8.914875 42 H 10.885325 4.574227 3.829846 4.517607 6.137536 43 H 10.816964 5.148439 2.784122 4.424754 7.181986 36 37 38 39 40 36 H 0.000000 37 H 5.529373 0.000000 38 H 6.592588 2.209890 0.000000 39 H 8.304802 4.652898 2.449317 0.000000 40 H 6.521683 6.307826 4.943704 4.288407 0.000000 41 H 4.095528 4.776708 4.284276 4.943136 2.476075 42 H 2.678932 7.081437 8.471532 10.381590 8.886871 43 H 3.385866 6.143139 7.773469 9.895082 9.165675 41 42 43 41 H 0.000000 42 H 6.528422 0.000000 43 H 6.793418 1.780319 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3366377 0.0584630 0.0557307 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.4822569467 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.4470109679 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-47478.chk" B after Tr= 0.000037 -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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 318. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 1844 237. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 318. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2811 1300. Error on total polarization charges = 0.00602 SCF Done: E(RPW6B95D3) = -1756.79213802 A.U. after 6 cycles NFock= 6 Conv=0.14D-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 -0.000000556 -0.000000071 -0.000000153 2 9 -0.000000992 0.000001122 0.000000387 3 9 0.000000426 -0.000000123 0.000000024 4 8 -0.000000835 -0.000000061 -0.000000270 5 1 -0.000000901 0.000000235 -0.000000103 6 7 -0.000001254 -0.000000486 -0.000000510 7 7 -0.000000516 -0.000000522 -0.000000384 8 7 -0.000000660 -0.000000565 -0.000000452 9 7 0.000000346 -0.000000046 0.000000063 10 7 0.000002022 0.000000131 0.000000514 11 6 -0.000000993 -0.000000497 -0.000000452 12 6 -0.000001260 -0.000000539 -0.000000548 13 6 -0.000000351 -0.000000586 -0.000000403 14 6 -0.000000390 -0.000000188 -0.000000139 15 6 -0.000000330 0.000000245 -0.000000006 16 6 -0.000000707 0.000000505 0.000000146 17 6 -0.000000616 0.000000807 0.000000309 18 6 -0.000000184 0.000000846 0.000000382 19 6 0.000000185 0.000000474 0.000000339 20 6 0.000000122 0.000000217 0.000000115 21 6 0.000000012 -0.000000100 -0.000000028 22 6 -0.000000023 -0.000000081 -0.000000111 23 6 -0.000000276 -0.000000053 -0.000000030 24 6 0.000000239 -0.000000038 0.000000008 25 6 0.000000622 -0.000000003 0.000000145 26 6 0.000000505 -0.000000008 0.000000151 27 6 0.000000889 0.000000050 0.000000196 28 6 0.000001340 0.000000083 0.000000352 29 6 0.000001437 0.000000044 0.000000368 30 6 0.000001072 0.000000080 0.000000279 31 6 0.000001741 0.000000076 0.000000339 32 1 -0.000000909 -0.000000445 -0.000000427 33 1 -0.000001399 -0.000000544 -0.000000589 34 1 -0.000001031 0.000000532 0.000000058 35 1 -0.000000134 0.000001105 0.000000553 36 1 0.000000373 -0.000000149 0.000000004 37 1 -0.000000430 -0.000000023 -0.000000096 38 1 0.000000167 -0.000000046 0.000000006 39 1 0.000000808 0.000000020 0.000000169 40 1 0.000001809 0.000000100 0.000000439 41 1 0.000001152 0.000000047 0.000000273 42 1 -0.000000021 -0.000000719 -0.000000372 43 1 -0.000000498 -0.000000825 -0.000000547 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002022 RMS 0.000000593 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 0.000000021 Search for a local minimum. Step number 208 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 208 DE= 1.64D-11 DEPred=-5.33D-12 R=-3.07D+00 Trust test=-3.07D+00 RLast= 8.66D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 0 0 0 0 -1 0 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00118 0.00374 0.00562 0.00670 0.01092 Eigenvalues --- 0.01192 0.01448 0.01524 0.01620 0.01842 Eigenvalues --- 0.01854 0.01887 0.01987 0.02093 0.02122 Eigenvalues --- 0.02124 0.02156 0.02182 0.02189 0.02216 Eigenvalues --- 0.02229 0.02235 0.02254 0.02260 0.02309 Eigenvalues --- 0.02316 0.02379 0.02430 0.02508 0.02523 Eigenvalues --- 0.02589 0.03442 0.04340 0.05220 0.05444 Eigenvalues --- 0.05612 0.06220 0.06337 0.07063 0.07480 Eigenvalues --- 0.08066 0.08121 0.09301 0.12795 0.13340 Eigenvalues --- 0.15384 0.15740 0.15838 0.15917 0.15987 Eigenvalues --- 0.16002 0.16007 0.16011 0.16043 0.16127 Eigenvalues --- 0.16250 0.16658 0.19948 0.21680 0.22053 Eigenvalues --- 0.22840 0.23067 0.23343 0.23425 0.23656 Eigenvalues --- 0.23944 0.24360 0.24790 0.24909 0.24939 Eigenvalues --- 0.25208 0.25849 0.25875 0.26305 0.26692 Eigenvalues --- 0.27597 0.31336 0.33003 0.34352 0.34673 Eigenvalues --- 0.34937 0.35396 0.35500 0.35800 0.35862 Eigenvalues --- 0.35884 0.35951 0.35999 0.36098 0.36286 Eigenvalues --- 0.36454 0.36566 0.37041 0.38380 0.39857 Eigenvalues --- 0.40607 0.41202 0.41747 0.42306 0.43012 Eigenvalues --- 0.43751 0.44637 0.45067 0.46122 0.46270 Eigenvalues --- 0.46810 0.47257 0.47452 0.47828 0.49460 Eigenvalues --- 0.49959 0.51695 0.52344 0.52817 0.53536 Eigenvalues --- 0.53623 0.54434 0.54755 0.56347 0.57064 Eigenvalues --- 0.60987 0.67491 1.28703 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 208 207 206 205 204 203 202 201 200 199 RFO step: Lambda=-4.25597584D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.17850229D-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 3.34424 0.00000 0.00000 0.00000 0.00000 3.34424 R2 3.19374 0.00000 0.00000 0.00000 0.00000 3.19374 R3 2.53761 -0.00000 0.00000 -0.00000 -0.00000 2.53761 R4 2.57882 -0.00000 0.00000 -0.00000 -0.00000 2.57882 R5 1.82276 -0.00000 0.00000 -0.00000 -0.00000 1.82276 R6 2.66387 -0.00000 0.00000 -0.00000 -0.00000 2.66387 R7 2.56532 0.00000 0.00000 -0.00000 -0.00000 2.56532 R8 2.48643 -0.00000 0.00000 -0.00000 -0.00000 2.48643 R9 2.55376 -0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48837 0.00000 0.00000 0.00000 0.00000 2.48837 R11 2.54294 0.00000 0.00000 0.00000 0.00000 2.54294 R12 2.71707 -0.00000 0.00000 -0.00000 -0.00000 2.71707 R13 2.52435 0.00000 0.00000 0.00000 0.00000 2.52435 R14 2.53347 0.00000 0.00000 -0.00000 -0.00000 2.53347 R15 2.18966 0.00000 0.00000 0.00000 0.00000 2.18966 R16 2.03527 -0.00000 0.00000 -0.00000 -0.00000 2.03527 R17 2.03345 -0.00000 0.00000 -0.00000 -0.00000 2.03345 R18 2.91675 -0.00000 0.00000 0.00000 0.00000 2.91675 R19 2.04768 -0.00000 0.00000 -0.00000 -0.00000 2.04768 R20 2.05702 -0.00000 0.00000 -0.00000 -0.00000 2.05702 R21 2.95420 0.00000 0.00000 0.00000 0.00000 2.95420 R22 2.77511 0.00000 0.00000 0.00000 0.00000 2.77511 R23 2.63483 -0.00000 0.00000 -0.00000 -0.00000 2.63483 R24 2.62753 0.00000 0.00000 -0.00000 -0.00000 2.62753 R25 2.61390 -0.00000 0.00000 0.00000 0.00000 2.61390 R26 2.03921 -0.00000 0.00000 -0.00000 -0.00000 2.03921 R27 2.63618 0.00000 0.00000 -0.00000 -0.00000 2.63618 R28 2.59433 0.00000 0.00000 -0.00000 -0.00000 2.59433 R29 2.04946 0.00000 0.00000 -0.00000 -0.00000 2.04946 R30 2.57046 -0.00000 0.00000 -0.00000 -0.00000 2.57046 R31 2.61316 0.00000 0.00000 -0.00000 -0.00000 2.61316 R32 2.04186 -0.00000 0.00000 -0.00000 -0.00000 2.04186 R33 2.63261 -0.00000 0.00000 -0.00000 -0.00000 2.63261 R34 2.03518 0.00000 0.00000 0.00000 0.00000 2.03518 R35 2.77465 0.00000 0.00000 0.00000 0.00000 2.77465 R36 2.64018 0.00000 0.00000 0.00000 0.00000 2.64018 R37 2.64122 0.00000 0.00000 -0.00000 -0.00000 2.64122 R38 2.61167 -0.00000 0.00000 -0.00000 -0.00000 2.61167 R39 2.04217 0.00000 0.00000 0.00000 0.00000 2.04217 R40 2.64088 -0.00000 0.00000 -0.00000 -0.00000 2.64088 R41 2.04100 -0.00000 0.00000 -0.00000 -0.00000 2.04100 R42 2.64127 -0.00000 0.00000 -0.00000 -0.00000 2.64127 R43 2.69881 -0.00000 0.00000 -0.00000 -0.00000 2.69881 R44 2.61109 -0.00000 0.00000 -0.00000 -0.00000 2.61109 R45 2.04124 -0.00000 0.00000 -0.00000 -0.00000 2.04124 R46 2.04053 -0.00000 0.00000 0.00000 0.00000 2.04053 A1 1.55286 0.00000 0.00000 0.00000 0.00000 1.55286 A2 1.89948 -0.00000 0.00000 -0.00000 -0.00000 1.89948 A3 1.78828 -0.00000 0.00000 0.00000 0.00000 1.78828 A4 1.78391 -0.00000 0.00000 -0.00000 -0.00000 1.78391 A5 1.91521 0.00000 0.00000 0.00000 0.00000 1.91521 A6 2.10281 0.00000 0.00000 0.00000 0.00000 2.10281 A7 2.25650 -0.00000 0.00000 -0.00000 -0.00000 2.25650 A8 1.95894 0.00000 0.00000 -0.00000 -0.00000 1.95894 A9 2.01197 0.00000 0.00000 0.00000 0.00000 2.01197 A10 2.15007 -0.00000 0.00000 0.00000 0.00000 2.15007 A11 2.12112 -0.00000 0.00000 -0.00000 -0.00000 2.12112 A12 1.92524 -0.00000 0.00000 -0.00000 -0.00000 1.92524 A13 2.21875 -0.00000 0.00000 -0.00000 -0.00000 2.21875 A14 2.13919 0.00000 0.00000 0.00000 0.00000 2.13919 A15 1.93450 -0.00000 0.00000 -0.00000 -0.00000 1.93450 A16 1.87756 0.00000 0.00000 0.00000 0.00000 1.87756 A17 1.91910 0.00000 0.00000 -0.00000 -0.00000 1.91910 A18 1.92570 0.00000 0.00000 0.00000 0.00000 1.92570 A19 1.88581 0.00000 0.00000 -0.00000 -0.00000 1.88581 A20 1.92151 -0.00000 0.00000 0.00000 0.00000 1.92151 A21 1.83263 -0.00000 0.00000 -0.00000 -0.00000 1.83263 A22 1.94308 -0.00000 0.00000 -0.00000 -0.00000 1.94308 A23 1.95931 0.00000 0.00000 0.00000 0.00000 1.95931 A24 1.91532 0.00000 0.00000 -0.00000 -0.00000 1.91532 A25 1.97051 -0.00000 0.00000 -0.00000 -0.00000 1.97051 A26 1.84494 -0.00000 0.00000 0.00000 0.00000 1.84494 A27 2.09276 -0.00000 0.00000 -0.00000 -0.00000 2.09276 A28 2.11351 0.00000 0.00000 0.00000 0.00000 2.11351 A29 2.07288 0.00000 0.00000 0.00000 0.00000 2.07288 A30 2.07531 -0.00000 0.00000 -0.00000 -0.00000 2.07531 A31 2.13493 -0.00000 0.00000 0.00000 0.00000 2.13493 A32 2.07045 0.00000 0.00000 -0.00000 -0.00000 2.07045 A33 2.06678 0.00000 0.00000 -0.00000 -0.00000 2.06678 A34 2.08972 0.00000 0.00000 0.00000 0.00000 2.08972 A35 2.12474 -0.00000 0.00000 0.00000 0.00000 2.12474 A36 2.05626 -0.00000 0.00000 -0.00000 -0.00000 2.05626 A37 2.07205 0.00000 0.00000 0.00000 0.00000 2.07205 A38 2.15264 0.00000 0.00000 -0.00000 -0.00000 2.15264 A39 2.11738 0.00000 0.00000 0.00000 0.00000 2.11738 A40 2.05698 0.00000 0.00000 0.00000 0.00000 2.05698 A41 2.11133 -0.00000 0.00000 -0.00000 -0.00000 2.11133 A42 2.11337 -0.00000 0.00000 -0.00000 -0.00000 2.11337 A43 2.22921 0.00000 0.00000 0.00000 0.00000 2.22921 A44 2.04357 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 2.09162 A64 2.09527 0.00000 0.00000 0.00000 0.00000 2.09527 A65 2.09238 -0.00000 0.00000 -0.00000 -0.00000 2.09238 A66 2.09554 -0.00000 0.00000 -0.00000 -0.00000 2.09554 A67 2.09022 0.00000 0.00000 0.00000 0.00000 2.09022 A68 2.09117 0.00000 0.00000 0.00000 0.00000 2.09117 A69 2.10179 -0.00000 0.00000 -0.00000 -0.00000 2.10179 A70 2.10512 -0.00000 0.00000 -0.00000 -0.00000 2.10512 A71 2.07568 -0.00000 0.00000 0.00000 0.00000 2.07568 A72 2.10239 0.00000 0.00000 0.00000 0.00000 2.10239 A73 3.14039 -0.00000 0.00000 -0.00000 -0.00000 3.14039 A74 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D1 -0.00331 -0.00000 0.00000 -0.00000 -0.00000 -0.00331 D2 3.08612 -0.00000 0.00000 -0.00000 -0.00000 3.08612 D3 -0.00231 0.00000 0.00000 -0.00000 -0.00000 -0.00231 D4 3.13036 0.00000 0.00000 -0.00000 -0.00000 3.13036 D5 -2.86312 0.00000 0.00000 0.00000 0.00000 -2.86311 D6 -0.79163 0.00000 0.00000 0.00000 0.00000 -0.79163 D7 1.27285 0.00000 0.00000 0.00000 0.00000 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0.00000 -3.13603 D63 -3.10264 -0.00000 0.00000 -0.00000 -0.00000 -3.10264 D64 0.10828 -0.00000 0.00000 -0.00000 -0.00000 0.10828 D65 0.10687 -0.00000 0.00000 -0.00000 -0.00000 0.10687 D66 -2.96539 0.00000 0.00000 -0.00000 -0.00000 -2.96539 D67 -0.04617 0.00000 0.00000 0.00000 0.00000 -0.04617 D68 3.02264 0.00000 0.00000 0.00000 0.00000 3.02264 D69 3.03001 0.00000 0.00000 0.00000 0.00000 3.03001 D70 -0.05150 -0.00000 0.00000 -0.00000 -0.00000 -0.05150 D71 0.09394 0.00000 0.00000 0.00000 0.00000 0.09394 D72 -3.10423 0.00000 0.00000 -0.00000 -0.00000 -3.10423 D73 -3.07043 0.00000 0.00000 0.00000 0.00000 -3.07043 D74 0.01459 0.00000 0.00000 -0.00000 -0.00000 0.01459 D75 0.00762 -0.00000 0.00000 0.00000 0.00000 0.00762 D76 3.13738 0.00000 0.00000 -0.00000 -0.00000 3.13737 D77 -3.12421 0.00000 0.00000 0.00000 0.00000 -3.12421 D78 0.00554 0.00000 0.00000 0.00000 0.00000 0.00554 D79 -3.06108 0.00000 0.00000 0.00002 0.00002 -3.06106 D80 0.08036 0.00000 0.00000 0.00002 0.00002 0.08038 D81 0.09294 0.00000 0.00000 0.00002 0.00002 0.09296 D82 -3.04880 0.00000 0.00000 0.00002 0.00002 -3.04878 D83 -3.13844 -0.00000 0.00000 0.00000 0.00000 -3.13844 D84 0.01037 0.00000 0.00000 0.00000 0.00000 0.01037 D85 0.00330 -0.00000 0.00000 0.00000 0.00000 0.00330 D86 -3.13107 0.00000 0.00000 0.00000 0.00000 -3.13107 D87 3.13867 -0.00000 0.00000 -0.00000 -0.00000 3.13867 D88 -0.00176 0.00000 0.00000 -0.00000 -0.00000 -0.00176 D89 -0.00307 -0.00000 0.00000 -0.00000 -0.00000 -0.00307 D90 3.13969 0.00000 0.00000 -0.00000 -0.00000 3.13969 D91 -0.00119 0.00000 0.00000 -0.00000 -0.00000 -0.00119 D92 -3.14033 0.00000 0.00000 0.00000 0.00000 -3.14033 D93 3.13331 0.00000 0.00000 -0.00000 -0.00000 3.13331 D94 -0.00583 -0.00000 0.00000 -0.00000 -0.00000 -0.00583 D95 -0.00119 -0.00000 0.00000 -0.00000 -0.00000 -0.00119 D96 3.14154 -0.00000 0.00000 -0.00000 -0.00000 3.14154 D97 3.13796 -0.00000 0.00000 -0.00000 -0.00000 3.13796 D98 -0.00250 -0.00000 0.00000 -0.00000 -0.00000 -0.00250 D99 0.00142 -0.00000 0.00000 0.00000 0.00000 0.00142 D100 -3.14100 -0.00000 0.00000 0.00000 0.00000 -3.14100 D101 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D102 -0.00054 -0.00000 0.00000 -0.00000 -0.00000 -0.00054 D103 0.00073 0.00000 0.00000 0.00000 0.00000 0.00073 D104 3.14114 -0.00000 0.00000 0.00000 0.00000 3.14114 D105 -3.14003 0.00000 0.00000 0.00000 0.00000 -3.14003 D106 0.00038 -0.00000 0.00000 0.00000 0.00000 0.00038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000087 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-1.746176D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230419 5.330083 7.763597 2 9 0 -0.203580 7.355436 1.467816 3 9 0 3.054937 10.102380 4.835542 4 8 0 2.795742 5.892481 5.092400 5 1 0 1.848582 5.713663 5.056488 6 7 0 4.825373 6.250009 1.486282 7 7 0 4.794780 8.246443 2.543003 8 7 0 4.713262 7.233239 3.433530 9 7 0 1.924307 7.702738 8.770838 10 7 0 -0.168175 9.200035 15.905342 11 6 0 4.864256 7.603936 1.395708 12 6 0 4.719668 6.055150 2.783237 13 6 0 4.478086 7.503266 4.826039 14 6 0 2.992692 7.285280 5.184377 15 6 0 2.086295 8.055941 4.170265 16 6 0 1.291248 7.347096 3.270550 17 6 0 0.557315 8.048037 2.330702 18 6 0 0.529603 9.442647 2.312421 19 6 0 1.357720 10.111258 3.179561 20 6 0 2.141003 9.441474 4.067298 21 6 0 2.641613 7.810410 6.510102 22 6 0 2.259317 7.094468 7.629692 23 6 0 1.765546 5.490817 9.380487 24 6 0 1.654979 6.829082 9.751420 25 6 0 1.266452 7.316553 11.080808 26 6 0 1.070470 6.442318 12.152846 27 6 0 0.701247 6.922707 13.394989 28 6 0 0.523252 8.296111 13.582259 29 6 0 0.719703 9.179046 12.516708 30 6 0 1.088497 8.688657 11.278693 31 6 0 0.141665 8.795877 14.864533 32 1 0 4.952240 8.129952 0.460008 33 1 0 4.647781 5.110992 3.294408 34 1 0 1.281010 6.268625 3.235136 35 1 0 -0.185318 9.941268 1.667082 36 1 0 2.660966 8.883476 6.635187 37 1 0 1.585623 4.618594 9.986065 38 1 0 1.211428 5.378268 12.027265 39 1 0 0.551824 6.243778 14.221570 40 1 0 0.581612 10.239930 12.665835 41 1 0 1.242834 9.360574 10.447623 42 1 0 4.763426 8.531817 5.012635 43 1 0 5.075299 6.832091 5.440655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.047216 0.000000 3 F 5.659342 5.431870 0.000000 4 O 2.787683 4.926842 4.225684 0.000000 5 H 2.760683 4.448073 4.556858 0.964561 0.000000 6 N 6.854541 5.149046 5.403031 4.153470 4.679244 7 N 6.506589 5.189751 3.424513 4.004586 4.627382 8 N 5.341909 5.296631 3.598284 2.868164 3.626224 9 N 2.595714 7.614634 4.745858 4.191340 4.214090 10 N 9.328333 14.554928 11.564738 11.689501 11.572369 11 C 7.256550 5.074437 4.620424 4.568737 5.105755 12 C 5.614808 5.259224 4.833565 3.010014 3.677964 13 C 4.289986 5.763463 2.963248 2.344325 3.189057 14 C 3.325090 4.902439 2.839298 1.409658 1.948159 15 C 4.512550 3.610743 2.359825 2.456462 2.515585 16 C 5.013766 2.341886 3.626484 2.774625 2.483606 17 C 6.301023 1.342844 4.090558 4.157397 3.813998 18 C 7.037135 2.367988 3.630247 5.046518 4.814035 19 C 6.680915 3.600317 2.371265 4.850251 4.806521 20 C 5.529390 4.075037 1.364651 3.751648 3.867891 21 C 2.809333 5.807475 2.868469 2.389997 2.671749 22 C 1.769695 6.640985 4.181845 2.858387 2.949018 23 C 1.690052 8.364486 6.601937 4.428355 4.330534 24 C 2.555302 8.505844 6.069615 4.887231 4.829496 25 C 3.984870 9.724820 7.068442 6.342535 6.261036 26 C 4.674190 10.799391 8.418854 7.288949 7.175980 27 C 6.048752 11.969270 9.429439 8.624457 8.503456 28 C 6.750450 12.172628 9.283162 9.111496 9.006349 29 C 6.299908 11.236370 8.081224 8.380441 8.302899 30 C 4.993987 9.985001 6.883292 7.000251 6.938599 31 C 8.173000 13.478357 10.524960 10.534155 10.421678 32 H 8.281907 5.310182 5.160961 5.578155 6.049692 33 H 5.085793 5.648864 5.461337 2.696952 3.362091 34 H 4.721144 2.551192 4.517277 2.425969 1.986818 35 H 8.016626 2.593563 4.534792 6.083765 5.787700 36 H 3.753036 6.102643 2.208996 3.368145 3.633177 37 H 2.421021 9.124259 7.665421 5.199532 5.056585 38 H 4.384009 10.835747 8.799810 7.132098 7.007867 39 H 6.734830 12.824377 10.452364 9.407461 9.271533 40 H 7.131417 11.590188 8.212780 9.008863 8.943963 41 H 4.942082 9.313947 5.943858 6.566399 6.536913 42 H 4.922908 6.214560 2.327437 3.293059 4.054656 43 H 3.968051 6.627511 3.891377 2.490086 3.436593 6 7 8 9 10 6 N 0.000000 7 N 2.259058 0.000000 8 N 2.184281 1.351394 0.000000 9 N 7.974419 6.879038 6.040328 0.000000 10 N 15.541797 14.286090 13.536721 7.584295 0.000000 11 C 1.357510 1.316787 2.076760 7.940126 15.440284 12 C 1.315764 2.205701 1.345666 6.810283 14.351688 13 C 3.584025 2.421747 1.437812 4.703511 12.133331 14 C 4.255163 3.338894 2.455308 3.765424 11.340037 15 C 4.238832 3.165464 2.849662 4.616954 12.004317 16 C 4.108193 3.689564 3.427785 5.548010 12.853064 17 C 4.707682 4.247416 4.376303 6.592667 13.642737 18 C 5.415634 4.435742 4.862240 6.832542 13.612981 19 C 5.459034 3.961833 4.427996 6.114276 12.849288 20 C 4.904379 3.285439 3.448838 5.019308 12.063576 21 C 5.695825 4.534769 3.753685 2.374247 9.904368 22 C 6.711128 5.799140 4.863012 1.335828 8.877641 23 C 8.500434 7.970002 6.862315 2.299885 7.750568 24 C 8.871258 7.989276 7.030802 1.340654 6.842227 25 C 10.288750 9.284822 8.388582 2.432668 5.374177 26 C 11.309812 10.463003 9.482719 3.708864 4.818763 27 C 12.620548 11.673684 10.743527 4.846349 3.499141 28 C 13.000286 11.836959 11.030983 5.046268 2.586864 29 C 12.128729 10.814379 10.111321 4.202630 3.503085 30 C 10.761160 9.499704 8.763775 2.821339 4.821474 31 C 14.401256 13.182317 12.410043 6.442506 1.158718 32 H 2.145581 2.092183 3.114969 8.855551 16.307117 33 H 2.144345 3.227579 2.127810 6.642721 14.104941 34 H 3.952385 4.091135 3.570742 5.754521 13.085390 35 H 6.226163 5.333014 5.869399 7.741116 14.257551 36 H 6.175032 4.658856 4.145577 2.549081 9.697424 37 H 9.241417 8.880267 7.717137 3.332180 7.687864 38 H 11.177337 10.536512 9.463406 4.063949 5.616822 39 H 13.433198 12.585796 11.605102 5.807129 3.477492 40 H 12.606006 11.144349 10.552070 4.838510 3.483958 41 H 10.139814 8.737312 8.109681 2.454472 5.639452 42 H 4.200672 2.486263 2.045090 4.782474 11.975737 43 H 4.004790 3.236583 2.078591 4.666572 11.941978 11 12 13 14 15 11 C 0.000000 12 C 2.084437 0.000000 13 C 3.453467 2.515639 0.000000 14 C 4.237725 3.203301 1.543477 0.000000 15 C 3.952156 3.586315 2.540896 1.563297 0.000000 16 C 4.043190 3.696033 3.549630 2.561537 1.394291 17 C 4.429580 4.636978 4.679309 3.828358 2.392036 18 C 4.796920 5.408645 5.066556 4.355362 2.792459 19 C 4.665253 5.283159 4.387391 3.831263 2.395129 20 C 4.234389 4.445842 3.129584 2.573405 1.390431 21 C 5.580305 4.613976 2.510586 1.468524 2.417333 22 C 6.775532 5.533682 3.598684 2.560042 3.594719 23 C 8.821790 7.250450 5.670170 4.725814 5.816284 24 C 8.984307 7.651592 5.716978 4.780739 5.730664 25 C 10.335761 9.075546 7.033605 6.144004 6.998175 26 C 11.465522 10.062610 8.149820 7.277711 8.207148 27 C 12.719177 11.380231 9.382349 8.532076 9.396708 28 C 12.955132 11.800453 9.640576 8.811602 9.543921 29 C 11.972257 10.977199 8.722389 7.906700 8.531826 30 C 10.635148 9.606953 7.384525 6.537286 7.205948 31 C 14.322460 13.207097 11.011211 10.203709 10.894791 32 H 1.077018 3.123504 4.436190 5.183914 4.688829 33 H 3.141129 1.076057 2.845640 3.322474 4.000132 34 H 4.243371 3.474788 3.778440 2.786214 2.171969 35 H 5.570903 6.356618 6.137605 5.433727 3.870479 36 H 5.826135 5.203383 2.912030 2.183831 2.662874 37 H 9.667261 7.985403 6.581302 5.669855 6.774183 38 H 11.459789 9.910498 8.188061 7.323572 8.346723 39 H 13.599626 12.175465 10.260499 9.418779 10.327984 40 H 12.341202 11.502245 9.172472 8.397349 8.899921 41 H 9.906444 9.041958 6.746751 5.922044 6.466739 42 H 3.735411 3.332568 1.083584 2.172291 2.846590 43 H 4.123334 2.791412 1.088527 2.146697 3.470712 16 17 18 19 20 16 C 0.000000 17 C 1.383217 0.000000 18 C 2.426819 1.395005 0.000000 19 C 2.766457 2.370251 1.372861 0.000000 20 C 2.396520 2.732306 2.382478 1.360228 0.000000 21 C 3.540176 4.676339 4.974465 4.246738 2.979643 22 C 4.472483 5.646716 6.064588 5.451382 4.267680 23 C 6.403285 7.595964 8.191586 7.743790 6.631639 24 C 6.511706 7.599853 7.964665 7.351896 6.274556 25 C 7.810358 8.809217 9.052505 8.381433 7.380343 26 C 8.930988 9.965750 10.301867 9.698633 8.690055 27 C 10.150492 11.122299 11.366744 10.721604 9.768465 28 C 10.383727 11.254343 11.328011 10.592791 9.719231 29 C 9.443206 10.249891 10.209461 9.405233 8.572135 30 C 8.122269 8.986607 9.015259 8.227529 7.326577 31 C 11.740569 12.563000 12.574750 11.821489 10.999747 32 H 4.681332 4.777193 4.971350 4.923628 4.757697 33 H 4.033242 5.127073 6.056973 5.986681 5.063040 34 H 1.079101 2.123215 3.389754 3.843800 3.391025 35 H 3.388375 2.139210 1.084526 2.167361 3.379733 36 H 3.944283 4.863322 4.851977 3.891947 2.678764 37 H 7.254621 8.451218 9.125321 8.749274 7.655091 38 H 8.975674 10.078635 10.552832 10.035162 8.985257 39 H 11.031269 12.026975 12.331305 11.727439 10.763827 40 H 9.856138 10.565035 10.384197 9.518839 8.775196 41 H 7.454315 8.250884 8.166819 7.307630 6.443741 42 H 4.061335 5.011804 5.103531 4.177754 2.932276 43 H 4.392451 5.618053 6.104441 5.448474 4.159938 21 22 23 24 25 21 C 0.000000 22 C 1.382826 0.000000 23 C 3.793036 2.425034 0.000000 24 C 3.527406 2.222022 1.393115 0.000000 25 C 4.798575 3.597958 2.544308 1.468283 0.000000 26 C 6.015042 4.722031 3.012384 2.501616 1.397126 27 C 7.207962 5.974591 4.393093 3.767489 2.414540 28 C 7.398565 6.315926 5.202678 4.255386 2.787317 29 C 6.453388 5.531618 4.953050 3.747518 2.414461 30 C 5.091459 4.150598 3.779916 2.472142 1.397675 31 C 8.775956 7.728012 6.605693 5.683514 4.215462 32 H 6.484191 7.728417 9.833361 9.944572 11.271559 33 H 4.653199 5.332320 6.744769 7.321318 8.770743 34 H 3.867008 4.577252 6.213301 6.551025 7.915362 35 H 5.998911 7.045085 9.116414 8.856010 9.880031 36 H 1.080505 2.085884 4.455175 3.865676 4.915635 37 H 4.835817 3.483720 1.076972 2.223988 2.929047 38 H 6.196761 4.835500 2.706501 2.735155 2.157721 39 H 8.141762 6.862365 5.047390 4.641311 3.394985 40 H 6.931033 6.170199 5.894853 4.613006 3.395210 41 H 4.456867 3.756222 4.048089 2.657633 2.139977 42 H 2.695353 3.896861 6.108445 5.917587 7.108335 43 H 2.832605 3.576378 5.317496 5.502844 6.823002 26 27 28 29 30 26 C 0.000000 27 C 1.382035 0.000000 28 C 2.404001 1.397495 0.000000 29 C 2.783004 2.421319 1.397700 0.000000 30 C 2.410499 2.783389 2.404165 1.381727 0.000000 31 C 3.708796 2.445702 1.428146 2.448107 3.710288 32 H 12.435381 13.669020 13.850524 12.821036 11.501504 33 H 9.645803 10.994507 11.532416 10.818026 9.445475 34 H 8.921886 10.197381 10.571086 9.743367 8.401931 35 H 11.125237 12.142550 12.049068 10.913956 9.776232 36 H 6.239671 7.306165 7.292231 6.200658 4.906401 37 H 2.878592 4.208542 5.252179 5.286936 4.299237 38 H 1.080668 2.125146 3.377189 3.863582 3.396197 39 H 2.141969 1.080049 2.149792 3.398608 3.863415 40 H 3.863159 3.398522 2.149807 1.080178 2.141855 41 H 3.384334 3.863093 3.387746 2.141900 1.079801 42 H 8.305814 9.452746 9.564157 8.548784 7.265892 43 H 7.825860 9.078104 9.441939 8.634231 7.309180 31 32 33 34 35 31 C 0.000000 32 H 15.201165 0.000000 33 H 12.951883 4.152184 0.000000 34 H 11.955250 4.964252 3.560726 0.000000 35 H 13.251096 5.579641 7.024144 4.254083 0.000000 36 H 8.606782 6.629522 5.416629 4.505782 5.822570 37 H 6.582869 10.696237 7.375469 6.956323 10.033572 38 H 4.568866 12.464625 9.388438 8.837371 11.406370 39 H 2.663615 14.570583 11.724459 11.010634 13.108393 40 H 2.667043 13.135319 11.430809 10.256633 11.029503 41 H 4.586999 10.725044 8.990055 7.847393 8.914859 42 H 10.885325 4.574227 3.829846 4.517606 6.137535 43 H 10.816963 5.148439 2.784121 4.424753 7.181986 36 37 38 39 40 36 H 0.000000 37 H 5.529373 0.000000 38 H 6.592584 2.209893 0.000000 39 H 8.304799 4.652898 2.449317 0.000000 40 H 6.521687 6.307823 4.943704 4.288407 0.000000 41 H 4.095533 4.776705 4.284276 4.943136 2.476075 42 H 2.678932 7.081437 8.471517 10.381579 8.886883 43 H 3.385866 6.143139 7.773451 9.895069 9.165687 41 42 43 41 H 0.000000 42 H 6.528438 0.000000 43 H 6.793433 1.780319 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3366378 0.0584630 0.0557306 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.4822013778 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.4469553985 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-47478.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= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1147. Iteration 1 A*A^-1 deviation from orthogonality is 1.75D-15 for 3308 2647. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 999. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2126 423. Error on total polarization charges = 0.00602 SCF Done: E(RPW6B95D3) = -1756.79213802 A.U. after 5 cycles NFock= 5 Conv=0.15D-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 -0.000000577 -0.000000077 -0.000000180 2 9 -0.000000991 0.000001116 0.000000374 3 9 0.000000452 -0.000000167 0.000000009 4 8 -0.000000864 -0.000000095 -0.000000192 5 1 -0.000000899 0.000000225 -0.000000057 6 7 -0.000001379 -0.000000476 -0.000000550 7 7 -0.000000535 -0.000000546 -0.000000401 8 7 -0.000000716 -0.000000579 -0.000000460 9 7 0.000000352 -0.000000051 0.000000043 10 7 0.000002022 0.000000133 0.000000507 11 6 -0.000000883 -0.000000476 -0.000000455 12 6 -0.000001142 -0.000000526 -0.000000527 13 6 -0.000000384 -0.000000591 -0.000000389 14 6 -0.000000393 -0.000000135 -0.000000160 15 6 -0.000000300 0.000000217 0.000000070 16 6 -0.000000678 0.000000530 0.000000120 17 6 -0.000000635 0.000000799 0.000000300 18 6 -0.000000193 0.000000827 0.000000398 19 6 0.000000195 0.000000538 0.000000319 20 6 0.000000112 0.000000195 0.000000146 21 6 -0.000000004 -0.000000137 -0.000000077 22 6 -0.000000043 -0.000000082 -0.000000029 23 6 -0.000000237 -0.000000032 -0.000000102 24 6 0.000000236 -0.000000025 0.000000050 25 6 0.000000612 0.000000008 0.000000120 26 6 0.000000523 -0.000000015 0.000000093 27 6 0.000000869 0.000000039 0.000000209 28 6 0.000001345 0.000000069 0.000000326 29 6 0.000001450 0.000000076 0.000000362 30 6 0.000001087 0.000000037 0.000000252 31 6 0.000001727 0.000000094 0.000000411 32 1 -0.000000915 -0.000000447 -0.000000437 33 1 -0.000001392 -0.000000538 -0.000000587 34 1 -0.000001040 0.000000528 0.000000059 35 1 -0.000000145 0.000001105 0.000000547 36 1 0.000000361 -0.000000137 0.000000003 37 1 -0.000000423 -0.000000028 -0.000000107 38 1 0.000000156 -0.000000046 0.000000009 39 1 0.000000802 0.000000013 0.000000177 40 1 0.000001812 0.000000110 0.000000444 41 1 0.000001161 0.000000053 0.000000275 42 1 -0.000000021 -0.000000684 -0.000000375 43 1 -0.000000484 -0.000000821 -0.000000538 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002022 RMS 0.000000593 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 0.000000014 Search for a local minimum. Step number 209 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 209 DE= 2.73D-12 DEPred=-1.75D-12 R=-1.56D+00 Trust test=-1.56D+00 RLast= 4.80D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 0 0 0 0 -1 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00118 0.00374 0.00562 0.00670 0.01092 Eigenvalues --- 0.01192 0.01448 0.01524 0.01620 0.01842 Eigenvalues --- 0.01854 0.01887 0.01987 0.02093 0.02122 Eigenvalues --- 0.02124 0.02156 0.02182 0.02189 0.02216 Eigenvalues --- 0.02229 0.02235 0.02254 0.02260 0.02309 Eigenvalues --- 0.02316 0.02379 0.02430 0.02508 0.02523 Eigenvalues --- 0.02589 0.03442 0.04340 0.05220 0.05444 Eigenvalues --- 0.05612 0.06220 0.06337 0.07063 0.07480 Eigenvalues --- 0.08066 0.08121 0.09301 0.12795 0.13340 Eigenvalues --- 0.15384 0.15740 0.15838 0.15917 0.15987 Eigenvalues --- 0.16002 0.16007 0.16011 0.16043 0.16127 Eigenvalues --- 0.16250 0.16658 0.19948 0.21680 0.22053 Eigenvalues --- 0.22840 0.23067 0.23343 0.23425 0.23656 Eigenvalues --- 0.23944 0.24360 0.24790 0.24909 0.24939 Eigenvalues --- 0.25208 0.25849 0.25875 0.26305 0.26692 Eigenvalues --- 0.27597 0.31336 0.33003 0.34352 0.34673 Eigenvalues --- 0.34937 0.35396 0.35500 0.35800 0.35862 Eigenvalues --- 0.35884 0.35951 0.35999 0.36098 0.36286 Eigenvalues --- 0.36454 0.36566 0.37041 0.38380 0.39857 Eigenvalues --- 0.40607 0.41202 0.41747 0.42306 0.43012 Eigenvalues --- 0.43751 0.44637 0.45067 0.46122 0.46270 Eigenvalues --- 0.46810 0.47257 0.47452 0.47828 0.49460 Eigenvalues --- 0.49959 0.51695 0.52344 0.52817 0.53536 Eigenvalues --- 0.53623 0.54434 0.54755 0.56347 0.57064 Eigenvalues --- 0.60987 0.67491 1.28703 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 209 208 207 206 205 204 203 202 201 200 RFO step: Lambda=-1.63901145D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.17850229D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000838 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34424 -0.00000 0.00000 -0.00000 -0.00000 3.34424 R2 3.19374 -0.00000 0.00000 -0.00000 -0.00000 3.19374 R3 2.53761 0.00000 0.00000 0.00000 0.00000 2.53761 R4 2.57882 -0.00000 0.00000 -0.00000 -0.00000 2.57882 R5 1.82276 -0.00000 0.00000 -0.00000 -0.00000 1.82276 R6 2.66387 0.00000 0.00000 0.00000 0.00000 2.66387 R7 2.56532 -0.00000 0.00000 0.00000 0.00000 2.56532 R8 2.48643 0.00000 0.00000 0.00000 0.00000 2.48643 R9 2.55376 0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48837 0.00000 0.00000 -0.00000 -0.00000 2.48837 R11 2.54294 -0.00000 0.00000 -0.00000 -0.00000 2.54294 R12 2.71707 0.00000 0.00000 0.00000 0.00000 2.71707 R13 2.52435 -0.00000 0.00000 -0.00000 -0.00000 2.52435 R14 2.53347 -0.00000 0.00000 0.00000 0.00000 2.53347 R15 2.18966 0.00000 0.00000 0.00000 0.00000 2.18966 R16 2.03527 0.00000 0.00000 0.00000 0.00000 2.03527 R17 2.03345 -0.00000 0.00000 -0.00000 -0.00000 2.03345 R18 2.91675 0.00000 0.00000 -0.00000 -0.00000 2.91675 R19 2.04768 0.00000 0.00000 0.00000 0.00000 2.04768 R20 2.05702 0.00000 0.00000 0.00000 0.00000 2.05702 R21 2.95420 -0.00000 0.00000 -0.00000 -0.00000 2.95420 R22 2.77511 -0.00000 0.00000 -0.00000 -0.00000 2.77511 R23 2.63483 0.00000 0.00000 0.00000 0.00000 2.63483 R24 2.62753 -0.00000 0.00000 -0.00000 -0.00000 2.62753 R25 2.61390 0.00000 0.00000 -0.00000 -0.00000 2.61390 R26 2.03921 0.00000 0.00000 0.00000 0.00000 2.03921 R27 2.63618 0.00000 0.00000 0.00000 0.00000 2.63618 R28 2.59433 0.00000 0.00000 0.00000 0.00000 2.59433 R29 2.04946 0.00000 0.00000 0.00000 0.00000 2.04946 R30 2.57046 0.00000 0.00000 0.00000 0.00000 2.57046 R31 2.61316 -0.00000 0.00000 -0.00000 -0.00000 2.61316 R32 2.04186 0.00000 0.00000 0.00000 0.00000 2.04186 R33 2.63261 0.00000 0.00000 0.00000 0.00000 2.63261 R34 2.03518 -0.00000 0.00000 0.00000 0.00000 2.03518 R35 2.77465 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2.25650 A8 1.95894 -0.00000 0.00000 0.00000 0.00000 1.95894 A9 2.01197 -0.00000 0.00000 -0.00000 -0.00000 2.01197 A10 2.15007 0.00000 0.00000 -0.00000 -0.00000 2.15007 A11 2.12112 0.00000 0.00000 0.00000 0.00000 2.12112 A12 1.92524 0.00000 0.00000 0.00000 0.00000 1.92524 A13 2.21875 -0.00000 0.00000 0.00000 0.00000 2.21875 A14 2.13919 -0.00000 0.00000 -0.00000 -0.00000 2.13919 A15 1.93450 0.00000 0.00000 0.00000 0.00000 1.93450 A16 1.87756 -0.00000 0.00000 -0.00000 -0.00000 1.87756 A17 1.91910 -0.00000 0.00000 0.00000 0.00000 1.91910 A18 1.92570 -0.00000 0.00000 -0.00000 -0.00000 1.92570 A19 1.88581 -0.00000 0.00000 0.00000 0.00000 1.88581 A20 1.92151 0.00000 0.00000 -0.00000 -0.00000 1.92151 A21 1.83263 0.00000 0.00000 0.00000 0.00000 1.83263 A22 1.94308 0.00000 0.00000 0.00000 0.00000 1.94308 A23 1.95931 -0.00000 0.00000 -0.00000 -0.00000 1.95931 A24 1.91532 -0.00000 0.00000 0.00000 0.00000 1.91532 A25 1.97051 0.00000 0.00000 0.00000 0.00000 1.97051 A26 1.84494 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 2.01020 A46 1.96628 0.00000 0.00000 0.00000 0.00000 1.96628 A47 2.19193 -0.00000 0.00000 -0.00000 -0.00000 2.19193 A48 2.12377 0.00000 0.00000 0.00000 0.00000 2.12377 A49 1.94758 0.00000 0.00000 0.00000 0.00000 1.94758 A50 2.10236 -0.00000 0.00000 -0.00000 -0.00000 2.10236 A51 2.23321 -0.00000 0.00000 0.00000 0.00000 2.23321 A52 1.99908 -0.00000 0.00000 -0.00000 -0.00000 1.99908 A53 2.09328 -0.00000 0.00000 -0.00000 -0.00000 2.09328 A54 2.19076 0.00000 0.00000 0.00000 0.00000 2.19076 A55 2.12246 -0.00000 0.00000 0.00000 0.00000 2.12246 A56 2.08037 0.00000 0.00000 -0.00000 -0.00000 2.08037 A57 2.08036 0.00000 0.00000 -0.00000 -0.00000 2.08036 A58 2.10554 -0.00000 0.00000 0.00000 0.00000 2.10554 A59 2.10442 0.00000 0.00000 0.00000 0.00000 2.10442 A60 2.07321 0.00000 0.00000 -0.00000 -0.00000 2.07321 A61 2.08986 0.00000 0.00000 0.00000 0.00000 2.08986 A62 2.10170 -0.00000 0.00000 -0.00000 -0.00000 2.10170 A63 2.09162 0.00000 0.00000 0.00000 0.00000 2.09162 A64 2.09527 -0.00000 0.00000 -0.00000 -0.00000 2.09527 A65 2.09238 0.00000 0.00000 0.00000 0.00000 2.09238 A66 2.09554 0.00000 0.00000 0.00000 0.00000 2.09554 A67 2.09022 0.00000 0.00000 0.00000 0.00000 2.09022 A68 2.09117 0.00000 0.00000 0.00000 0.00000 2.09117 A69 2.10179 -0.00000 0.00000 -0.00000 -0.00000 2.10179 A70 2.10512 0.00000 0.00000 0.00000 0.00000 2.10512 A71 2.07568 -0.00000 0.00000 -0.00000 -0.00000 2.07568 A72 2.10239 0.00000 0.00000 -0.00000 -0.00000 2.10239 A73 3.14039 0.00000 0.00000 0.00000 0.00000 3.14039 A74 3.14133 -0.00000 0.00000 -0.00000 -0.00000 3.14133 D1 -0.00331 0.00000 0.00000 0.00000 0.00000 -0.00331 D2 3.08612 0.00000 0.00000 0.00000 0.00000 3.08612 D3 -0.00231 -0.00000 0.00000 0.00000 0.00000 -0.00231 D4 3.13036 -0.00000 0.00000 0.00000 0.00000 3.13036 D5 -2.86311 -0.00000 0.00000 -0.00000 -0.00000 -2.86312 D6 -0.79163 -0.00000 0.00000 -0.00000 -0.00000 -0.79163 D7 1.27285 -0.00000 0.00000 -0.00000 -0.00000 1.27285 D8 0.00409 -0.00000 0.00000 -0.00000 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0.00000 0.00000 -3.10264 D64 0.10828 0.00000 0.00000 0.00000 0.00000 0.10828 D65 0.10687 0.00000 0.00000 0.00000 0.00000 0.10687 D66 -2.96539 -0.00000 0.00000 0.00000 0.00000 -2.96539 D67 -0.04617 -0.00000 0.00000 -0.00000 -0.00000 -0.04617 D68 3.02264 -0.00000 0.00000 -0.00000 -0.00000 3.02264 D69 3.03001 -0.00000 0.00000 -0.00000 -0.00000 3.03001 D70 -0.05150 0.00000 0.00000 0.00000 0.00000 -0.05150 D71 0.09394 -0.00000 0.00000 -0.00000 -0.00000 0.09394 D72 -3.10423 -0.00000 0.00000 0.00000 0.00000 -3.10423 D73 -3.07043 -0.00000 0.00000 -0.00000 -0.00000 -3.07043 D74 0.01459 -0.00000 0.00000 0.00000 0.00000 0.01459 D75 0.00762 0.00000 0.00000 -0.00000 -0.00000 0.00762 D76 3.13737 -0.00000 0.00000 0.00000 0.00000 3.13738 D77 -3.12421 -0.00000 0.00000 -0.00000 -0.00000 -3.12421 D78 0.00554 -0.00000 0.00000 -0.00000 -0.00000 0.00554 D79 -3.06106 -0.00000 0.00000 -0.00001 -0.00001 -3.06107 D80 0.08038 -0.00000 0.00000 -0.00001 -0.00001 0.08037 D81 0.09296 -0.00000 0.00000 -0.00001 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-3.14100 0.00000 0.00000 -0.00000 -0.00000 -3.14100 D101 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D102 -0.00054 0.00000 0.00000 0.00000 0.00000 -0.00054 D103 0.00073 -0.00000 0.00000 -0.00000 -0.00000 0.00073 D104 3.14114 0.00000 0.00000 -0.00000 -0.00000 3.14114 D105 -3.14003 -0.00000 0.00000 -0.00000 -0.00000 -3.14003 D106 0.00038 0.00000 0.00000 -0.00000 -0.00000 0.00038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000051 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-6.118179D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230423 5.330084 7.763597 2 9 0 -0.203582 7.355429 1.467819 3 9 0 3.054934 10.102380 4.835540 4 8 0 2.795745 5.892481 5.092401 5 1 0 1.848585 5.713661 5.056491 6 7 0 4.825375 6.250012 1.486282 7 7 0 4.794778 8.246446 2.543002 8 7 0 4.713263 7.233243 3.433529 9 7 0 1.924307 7.702738 8.770838 10 7 0 -0.168176 9.200036 15.905341 11 6 0 4.864256 7.603939 1.395707 12 6 0 4.719670 6.055154 2.783236 13 6 0 4.478087 7.503269 4.826039 14 6 0 2.992693 7.285280 5.184378 15 6 0 2.086294 8.055939 4.170265 16 6 0 1.291248 7.347093 3.270551 17 6 0 0.557313 8.048032 2.330703 18 6 0 0.529599 9.442642 2.312422 19 6 0 1.357716 10.111254 3.179560 20 6 0 2.140999 9.441472 4.067297 21 6 0 2.641613 7.810411 6.510102 22 6 0 2.259318 7.094469 7.629693 23 6 0 1.765550 5.490817 9.380487 24 6 0 1.654980 6.829082 9.751420 25 6 0 1.266452 7.316553 11.080808 26 6 0 1.070455 6.442317 12.152842 27 6 0 0.701232 6.922705 13.394985 28 6 0 0.523251 8.296112 13.582259 29 6 0 0.719717 9.179047 12.516711 30 6 0 1.088512 8.688658 11.278697 31 6 0 0.141665 8.795878 14.864533 32 1 0 4.952239 8.129955 0.460008 33 1 0 4.647785 5.110996 3.294407 34 1 0 1.281011 6.268621 3.235138 35 1 0 -0.185323 9.941261 1.667083 36 1 0 2.660964 8.883477 6.635186 37 1 0 1.585630 4.618594 9.986065 38 1 0 1.211401 5.378265 12.027259 39 1 0 0.551798 6.243776 14.221563 40 1 0 0.581637 10.239933 12.665841 41 1 0 1.242860 9.360576 10.447629 42 1 0 4.763425 8.531821 5.012634 43 1 0 5.075301 6.832096 5.440655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.047214 0.000000 3 F 5.659342 5.431870 0.000000 4 O 2.787682 4.926842 4.225684 0.000000 5 H 2.760681 4.448073 4.556858 0.964561 0.000000 6 N 6.854541 5.149048 5.403029 4.153471 4.679246 7 N 6.506589 5.189753 3.424511 4.004587 4.627384 8 N 5.341909 5.296631 3.598282 2.868165 3.626225 9 N 2.595714 7.614632 4.745858 4.191340 4.214088 10 N 9.328333 14.554926 11.564738 11.689500 11.572368 11 C 7.256550 5.074439 4.620422 4.568738 5.105757 12 C 5.614808 5.259225 4.833563 3.010015 3.677965 13 C 4.289986 5.763464 2.963247 2.344325 3.189057 14 C 3.325090 4.902439 2.839298 1.409658 1.948159 15 C 4.512549 3.610743 2.359825 2.456462 2.515585 16 C 5.013765 2.341886 3.626484 2.774625 2.483607 17 C 6.301022 1.342844 4.090558 4.157398 3.813999 18 C 7.037134 2.367988 3.630247 5.046518 4.814036 19 C 6.680914 3.600317 2.371265 4.850251 4.806522 20 C 5.529389 4.075037 1.364651 3.751648 3.867892 21 C 2.809333 5.807475 2.868469 2.389997 2.671749 22 C 1.769695 6.640984 4.181845 2.858387 2.949017 23 C 1.690052 8.364483 6.601937 4.428354 4.330532 24 C 2.555302 8.505842 6.069615 4.887230 4.829493 25 C 3.984870 9.724818 7.068442 6.342534 6.261034 26 C 4.674190 10.799383 8.418856 7.288948 7.175976 27 C 6.048752 11.969262 9.429441 8.624456 8.503452 28 C 6.750450 12.172626 9.283163 9.111495 9.006347 29 C 6.299908 11.236374 8.081224 8.380441 8.302899 30 C 4.993988 9.985006 6.883291 7.000250 6.938600 31 C 8.173000 13.478355 10.524960 10.534155 10.421676 32 H 8.281907 5.310184 5.160960 5.578156 6.049694 33 H 5.085794 5.648864 5.461335 2.696953 3.362092 34 H 4.721142 2.551192 4.517277 2.425970 1.986819 35 H 8.016625 2.593563 4.534792 6.083765 5.787700 36 H 3.753036 6.102642 2.208996 3.368145 3.633176 37 H 2.421021 9.124257 7.665421 5.199531 5.056582 38 H 4.384009 10.835734 8.799812 7.132097 7.007860 39 H 6.734830 12.824366 10.452365 9.407459 9.271528 40 H 7.131417 11.590196 8.212779 9.008862 8.943965 41 H 4.942082 9.313957 5.943857 6.566399 6.536916 42 H 4.922907 6.214561 2.327436 3.293059 4.054656 43 H 3.968051 6.627511 3.891376 2.490086 3.436593 6 7 8 9 10 6 N 0.000000 7 N 2.259058 0.000000 8 N 2.184281 1.351394 0.000000 9 N 7.974419 6.879038 6.040328 0.000000 10 N 15.541797 14.286089 13.536721 7.584294 0.000000 11 C 1.357510 1.316787 2.076760 7.940127 15.440284 12 C 1.315764 2.205701 1.345666 6.810284 14.351688 13 C 3.584025 2.421747 1.437812 4.703511 12.133331 14 C 4.255163 3.338894 2.455308 3.765424 11.340037 15 C 4.238832 3.165464 2.849662 4.616954 12.004316 16 C 4.108194 3.689565 3.427785 5.548009 12.853063 17 C 4.707683 4.247417 4.376303 6.592665 13.642736 18 C 5.415634 4.435742 4.862239 6.832541 13.612979 19 C 5.459033 3.961832 4.427996 6.114276 12.849287 20 C 4.904378 3.285438 3.448837 5.019307 12.063576 21 C 5.695825 4.534769 3.753685 2.374247 9.904367 22 C 6.711129 5.799140 4.863012 1.335828 8.877640 23 C 8.500435 7.970002 6.862315 2.299885 7.750569 24 C 8.871259 7.989276 7.030802 1.340654 6.842227 25 C 10.288750 9.284822 8.388583 2.432668 5.374177 26 C 11.309814 10.463006 9.482722 3.708864 4.818763 27 C 12.620550 11.673686 10.743529 4.846349 3.499141 28 C 13.000286 11.836959 11.030983 5.046268 2.586864 29 C 12.128728 10.814377 10.111318 4.202629 3.503085 30 C 10.761158 9.499701 8.763772 2.821338 4.821474 31 C 14.401256 13.182316 12.410043 6.442506 1.158718 32 H 2.145581 2.092183 3.114969 8.855551 16.307116 33 H 2.144345 3.227579 2.127810 6.642722 14.104942 34 H 3.952387 4.091137 3.570743 5.754520 13.085388 35 H 6.226163 5.333015 5.869399 7.741115 14.257549 36 H 6.175032 4.658856 4.145576 2.549082 9.697423 37 H 9.241417 8.880267 7.717137 3.332180 7.687865 38 H 11.177341 10.536516 9.463412 4.063950 5.616822 39 H 13.433200 12.585799 11.605106 5.807129 3.477492 40 H 12.606003 11.144344 10.552066 4.838509 3.483958 41 H 10.139811 8.737307 8.109675 2.454471 5.639452 42 H 4.200672 2.486263 2.045090 4.782475 11.975736 43 H 4.004790 3.236583 2.078591 4.666573 11.941979 11 12 13 14 15 11 C 0.000000 12 C 2.084437 0.000000 13 C 3.453467 2.515639 0.000000 14 C 4.237725 3.203302 1.543477 0.000000 15 C 3.952157 3.586316 2.540896 1.563297 0.000000 16 C 4.043191 3.696033 3.549630 2.561537 1.394291 17 C 4.429582 4.636979 4.679309 3.828358 2.392036 18 C 4.796920 5.408645 5.066556 4.355362 2.792459 19 C 4.665252 5.283158 4.387390 3.831263 2.395129 20 C 4.234388 4.445842 3.129584 2.573405 1.390431 21 C 5.580305 4.613976 2.510586 1.468524 2.417333 22 C 6.775532 5.533683 3.598684 2.560042 3.594718 23 C 8.821790 7.250450 5.670170 4.725814 5.816283 24 C 8.984308 7.651593 5.716978 4.780739 5.730663 25 C 10.335761 9.075546 7.033605 6.144004 6.998174 26 C 11.465524 10.062613 8.149823 7.277711 8.207145 27 C 12.719179 11.380233 9.382352 8.532077 9.396706 28 C 12.955132 11.800454 9.640576 8.811602 9.543920 29 C 11.972255 10.977198 8.722386 7.906699 8.531827 30 C 10.635146 9.606951 7.384522 6.537285 7.205949 31 C 14.322459 13.207098 11.011211 10.203709 10.894790 32 H 1.077018 3.123504 4.436190 5.183914 4.688830 33 H 3.141129 1.076057 2.845640 3.322474 4.000132 34 H 4.243374 3.474789 3.778441 2.786214 2.171969 35 H 5.570904 6.356618 6.137605 5.433727 3.870479 36 H 5.826135 5.203383 2.912030 2.183832 2.662874 37 H 9.667261 7.985403 6.581302 5.669854 6.774182 38 H 11.459793 9.910503 8.188067 7.323573 8.346719 39 H 13.599629 12.175469 10.260504 9.418780 10.327981 40 H 12.341199 11.502242 9.172467 8.397348 8.899923 41 H 9.906441 9.041954 6.746744 5.922042 6.466742 42 H 3.735410 3.332568 1.083584 2.172291 2.846590 43 H 4.123334 2.791412 1.088527 2.146697 3.470712 16 17 18 19 20 16 C 0.000000 17 C 1.383217 0.000000 18 C 2.426819 1.395005 0.000000 19 C 2.766458 2.370251 1.372861 0.000000 20 C 2.396520 2.732306 2.382478 1.360228 0.000000 21 C 3.540175 4.676339 4.974465 4.246738 2.979642 22 C 4.472482 5.646715 6.064587 5.451382 4.267679 23 C 6.403284 7.595962 8.191584 7.743789 6.631639 24 C 6.511705 7.599852 7.964664 7.351895 6.274556 25 C 7.810356 8.809216 9.052503 8.381432 7.380342 26 C 8.930983 9.965743 10.301861 9.698629 8.690054 27 C 10.150487 11.122293 11.366739 10.721601 9.768464 28 C 10.383726 11.254342 11.328009 10.592791 9.719231 29 C 9.443208 10.249894 10.209464 9.405235 8.572136 30 C 8.122272 8.986610 9.015263 8.227531 7.326578 31 C 11.740568 12.562998 12.574748 11.821489 10.999747 32 H 4.681334 4.777195 4.971351 4.923627 4.757697 33 H 4.033242 5.127073 6.056973 5.986680 5.063039 34 H 1.079101 2.123215 3.389754 3.843800 3.391025 35 H 3.388375 2.139210 1.084526 2.167361 3.379733 36 H 3.944283 4.863321 4.851977 3.891946 2.678764 37 H 7.254619 8.451216 9.125319 8.749273 7.655090 38 H 8.975666 10.078625 10.552823 10.035157 8.985254 39 H 11.031262 12.026966 12.331297 11.727434 10.763825 40 H 9.856143 10.565041 10.384203 9.518844 8.775198 41 H 7.454321 8.250893 8.166828 7.307636 6.443744 42 H 4.061336 5.011804 5.103530 4.177753 2.932276 43 H 4.392451 5.618053 6.104441 5.448474 4.159938 21 22 23 24 25 21 C 0.000000 22 C 1.382826 0.000000 23 C 3.793036 2.425034 0.000000 24 C 3.527406 2.222022 1.393115 0.000000 25 C 4.798575 3.597958 2.544308 1.468283 0.000000 26 C 6.015042 4.722031 3.012384 2.501616 1.397126 27 C 7.207962 5.974591 4.393093 3.767489 2.414540 28 C 7.398565 6.315926 5.202678 4.255386 2.787317 29 C 6.453387 5.531617 4.953050 3.747518 2.414461 30 C 5.091458 4.150598 3.779916 2.472142 1.397675 31 C 8.775956 7.728012 6.605693 5.683514 4.215462 32 H 6.484191 7.728417 9.833361 9.944572 11.271559 33 H 4.653199 5.332320 6.744770 7.321319 8.770743 34 H 3.867007 4.577251 6.213299 6.551023 7.915360 35 H 5.998910 7.045085 9.116412 8.856008 9.880029 36 H 1.080505 2.085884 4.455175 3.865677 4.915635 37 H 4.835817 3.483720 1.076972 2.223989 2.929048 38 H 6.196762 4.835501 2.706501 2.735155 2.157721 39 H 8.141763 6.862365 5.047390 4.641311 3.394985 40 H 6.931032 6.170199 5.894854 4.613006 3.395210 41 H 4.456865 3.756221 4.048090 2.657633 2.139977 42 H 2.695353 3.896861 6.108445 5.917587 7.108335 43 H 2.832606 3.576379 5.317496 5.502845 6.823002 26 27 28 29 30 26 C 0.000000 27 C 1.382035 0.000000 28 C 2.404001 1.397495 0.000000 29 C 2.783004 2.421319 1.397700 0.000000 30 C 2.410499 2.783389 2.404165 1.381727 0.000000 31 C 3.708796 2.445702 1.428146 2.448107 3.710288 32 H 12.435382 13.669022 13.850524 12.821035 11.501503 33 H 9.645806 10.994510 11.532416 10.818024 9.445474 34 H 8.921880 10.197376 10.571085 9.743369 8.401933 35 H 11.125229 12.142543 12.049067 10.913959 9.776236 36 H 6.239672 7.306166 7.292231 6.200657 4.906399 37 H 2.878592 4.208542 5.252180 5.286937 4.299238 38 H 1.080668 2.125146 3.377189 3.863581 3.396197 39 H 2.141969 1.080049 2.149792 3.398608 3.863415 40 H 3.863159 3.398522 2.149807 1.080178 2.141855 41 H 3.384334 3.863093 3.387746 2.141899 1.079801 42 H 8.305818 9.452750 9.564157 8.548780 7.265888 43 H 7.825866 9.078109 9.441939 8.634227 7.309176 31 32 33 34 35 31 C 0.000000 32 H 15.201165 0.000000 33 H 12.951883 4.152184 0.000000 34 H 11.955249 4.964255 3.560727 0.000000 35 H 13.251095 5.579642 7.024144 4.254083 0.000000 36 H 8.606782 6.629522 5.416629 4.505782 5.822569 37 H 6.582870 10.696237 7.375469 6.956321 10.033570 38 H 4.568866 12.464628 9.388443 8.837362 11.406358 39 H 2.663615 14.570585 11.724463 11.010627 13.108383 40 H 2.667043 13.135316 11.430806 10.256637 11.029511 41 H 4.586999 10.725041 8.990052 7.847399 8.914869 42 H 10.885325 4.574227 3.829846 4.517607 6.137535 43 H 10.816963 5.148439 2.784121 4.424754 7.181986 36 37 38 39 40 36 H 0.000000 37 H 5.529373 0.000000 38 H 6.592586 2.209891 0.000000 39 H 8.304801 4.652898 2.449317 0.000000 40 H 6.521685 6.307825 4.943704 4.288407 0.000000 41 H 4.095530 4.776707 4.284276 4.943136 2.476075 42 H 2.678932 7.081437 8.471526 10.381585 8.886876 43 H 3.385866 6.143139 7.773461 9.895077 9.165680 41 42 43 41 H 0.000000 42 H 6.528429 0.000000 43 H 6.793424 1.780319 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3366377 0.0584630 0.0557307 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.4822583629 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.4470123833 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-47478.chk" B after Tr= 0.000012 -0.000007 0.000004 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1274. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3178 1049. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1274. Iteration 1 A^-1*A deviation from orthogonality is 1.83D-15 for 2561 1764. Error on total polarization charges = 0.00602 SCF Done: E(RPW6B95D3) = -1756.79213802 A.U. after 2 cycles NFock= 2 Conv=0.83D-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 -0.000000604 -0.000000045 -0.000000066 2 9 -0.000001002 0.000001100 0.000000362 3 9 0.000000478 -0.000000086 0.000000070 4 8 -0.000000864 -0.000000067 -0.000000234 5 1 -0.000000881 0.000000226 -0.000000094 6 7 -0.000001316 -0.000000482 -0.000000535 7 7 -0.000000507 -0.000000541 -0.000000383 8 7 -0.000000693 -0.000000574 -0.000000451 9 7 0.000000369 -0.000000161 0.000000003 10 7 0.000002028 0.000000125 0.000000493 11 6 -0.000000946 -0.000000491 -0.000000460 12 6 -0.000001200 -0.000000531 -0.000000530 13 6 -0.000000370 -0.000000587 -0.000000381 14 6 -0.000000432 -0.000000112 -0.000000058 15 6 -0.000000274 0.000000076 0.000000077 16 6 -0.000000665 0.000000539 0.000000157 17 6 -0.000000650 0.000000754 0.000000292 18 6 -0.000000296 0.000000615 0.000000277 19 6 0.000000164 0.000001062 0.000000294 20 6 0.000000202 -0.000000041 0.000000214 21 6 -0.000000027 -0.000000157 0.000000017 22 6 -0.000000012 -0.000000004 -0.000000081 23 6 -0.000000238 -0.000000050 -0.000000129 24 6 0.000000253 0.000000022 -0.000000046 25 6 0.000000617 -0.000000013 0.000000150 26 6 0.000000523 -0.000000014 0.000000124 27 6 0.000000888 0.000000086 0.000000210 28 6 0.000001335 0.000000081 0.000000366 29 6 0.000001424 0.000000034 0.000000396 30 6 0.000001070 0.000000063 0.000000262 31 6 0.000001750 0.000000063 0.000000316 32 1 -0.000000911 -0.000000442 -0.000000439 33 1 -0.000001397 -0.000000541 -0.000000589 34 1 -0.000001038 0.000000540 0.000000056 35 1 -0.000000152 0.000001140 0.000000530 36 1 0.000000372 -0.000000204 -0.000000009 37 1 -0.000000419 0.000000020 -0.000000128 38 1 0.000000176 -0.000000021 0.000000016 39 1 0.000000827 0.000000026 0.000000162 40 1 0.000001795 0.000000091 0.000000430 41 1 0.000001135 0.000000037 0.000000281 42 1 -0.000000019 -0.000000721 -0.000000381 43 1 -0.000000495 -0.000000815 -0.000000561 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002028 RMS 0.000000596 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000329 RMS 0.000000048 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 Trust test= 0.00D+00 RLast= 2.83D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 0 0 0 0 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00118 0.00374 0.00562 0.00670 0.01092 Eigenvalues --- 0.01192 0.01448 0.01524 0.01620 0.01842 Eigenvalues --- 0.01854 0.01887 0.01987 0.02093 0.02122 Eigenvalues --- 0.02124 0.02156 0.02182 0.02189 0.02216 Eigenvalues --- 0.02229 0.02235 0.02254 0.02260 0.02309 Eigenvalues --- 0.02316 0.02379 0.02430 0.02508 0.02523 Eigenvalues --- 0.02589 0.03442 0.04340 0.05220 0.05444 Eigenvalues --- 0.05612 0.06220 0.06337 0.07063 0.07480 Eigenvalues --- 0.08066 0.08121 0.09301 0.12795 0.13340 Eigenvalues --- 0.15384 0.15740 0.15838 0.15917 0.15987 Eigenvalues --- 0.16002 0.16007 0.16011 0.16043 0.16127 Eigenvalues --- 0.16250 0.16658 0.19948 0.21680 0.22053 Eigenvalues --- 0.22840 0.23067 0.23343 0.23425 0.23656 Eigenvalues --- 0.23944 0.24360 0.24790 0.24909 0.24939 Eigenvalues --- 0.25208 0.25849 0.25875 0.26305 0.26692 Eigenvalues --- 0.27597 0.31336 0.33003 0.34352 0.34673 Eigenvalues --- 0.34937 0.35396 0.35500 0.35800 0.35862 Eigenvalues --- 0.35884 0.35951 0.35999 0.36098 0.36286 Eigenvalues --- 0.36454 0.36566 0.37041 0.38380 0.39857 Eigenvalues --- 0.40607 0.41202 0.41747 0.42306 0.43012 Eigenvalues --- 0.43751 0.44637 0.45067 0.46122 0.46270 Eigenvalues --- 0.46810 0.47257 0.47452 0.47828 0.49460 Eigenvalues --- 0.49959 0.51695 0.52344 0.52817 0.53536 Eigenvalues --- 0.53623 0.54434 0.54755 0.56347 0.57064 Eigenvalues --- 0.60987 0.67491 1.28703 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 210 209 208 207 206 205 204 203 202 201 RFO step: Lambda=-2.78530711D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.17850229D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004680 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34424 -0.00000 0.00000 0.00000 0.00000 3.34424 R2 3.19374 -0.00000 0.00000 -0.00000 -0.00000 3.19374 R3 2.53761 0.00000 0.00000 0.00000 0.00000 2.53761 R4 2.57882 0.00000 0.00000 0.00000 0.00000 2.57882 R5 1.82276 -0.00000 0.00000 -0.00000 -0.00000 1.82276 R6 2.66387 -0.00000 0.00000 -0.00000 -0.00000 2.66387 R7 2.56532 0.00000 0.00000 -0.00000 -0.00000 2.56532 R8 2.48643 -0.00000 0.00000 -0.00000 -0.00000 2.48643 R9 2.55376 -0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48837 0.00000 0.00000 0.00000 0.00000 2.48837 R11 2.54294 0.00000 0.00000 0.00000 0.00000 2.54294 R12 2.71707 -0.00000 0.00000 -0.00000 -0.00000 2.71707 R13 2.52435 -0.00000 0.00000 0.00000 0.00000 2.52435 R14 2.53347 -0.00000 0.00000 -0.00000 -0.00000 2.53347 R15 2.18966 -0.00000 0.00000 -0.00000 -0.00000 2.18966 R16 2.03527 0.00000 0.00000 -0.00000 -0.00000 2.03527 R17 2.03345 -0.00000 0.00000 -0.00000 -0.00000 2.03345 R18 2.91675 -0.00000 0.00000 0.00000 0.00000 2.91675 R19 2.04768 -0.00000 0.00000 -0.00000 -0.00000 2.04768 R20 2.05702 -0.00000 0.00000 -0.00000 -0.00000 2.05702 R21 2.95420 -0.00000 0.00000 -0.00000 -0.00000 2.95420 R22 2.77511 -0.00000 0.00000 0.00000 0.00000 2.77511 R23 2.63483 -0.00000 0.00000 -0.00000 -0.00000 2.63483 R24 2.62753 0.00000 0.00000 0.00000 0.00000 2.62753 R25 2.61390 0.00000 0.00000 0.00000 0.00000 2.61390 R26 2.03921 -0.00000 0.00000 -0.00000 -0.00000 2.03921 R27 2.63618 0.00000 0.00000 -0.00000 -0.00000 2.63618 R28 2.59433 0.00000 0.00000 0.00000 0.00000 2.59433 R29 2.04946 0.00000 0.00000 0.00000 0.00000 2.04946 R30 2.57046 0.00000 0.00000 0.00000 0.00000 2.57046 R31 2.61316 -0.00000 0.00000 -0.00000 -0.00000 2.61316 R32 2.04186 -0.00000 0.00000 -0.00000 -0.00000 2.04186 R33 2.63261 -0.00000 0.00000 -0.00000 -0.00000 2.63261 R34 2.03518 -0.00000 0.00000 -0.00000 -0.00000 2.03518 R35 2.77465 -0.00000 0.00000 -0.00000 -0.00000 2.77465 R36 2.64018 -0.00000 0.00000 -0.00000 -0.00000 2.64018 R37 2.64122 -0.00000 0.00000 -0.00000 -0.00000 2.64122 R38 2.61167 -0.00000 0.00000 -0.00000 -0.00000 2.61167 R39 2.04217 -0.00000 0.00000 0.00000 0.00000 2.04217 R40 2.64088 -0.00000 0.00000 -0.00000 -0.00000 2.64088 R41 2.04100 -0.00000 0.00000 -0.00000 -0.00000 2.04100 R42 2.64127 -0.00000 0.00000 -0.00000 -0.00000 2.64127 R43 2.69881 -0.00000 0.00000 -0.00000 -0.00000 2.69881 R44 2.61109 -0.00000 0.00000 -0.00000 -0.00000 2.61109 R45 2.04124 -0.00000 0.00000 -0.00000 -0.00000 2.04124 R46 2.04053 -0.00000 0.00000 0.00000 0.00000 2.04053 A1 1.55286 -0.00000 0.00000 0.00000 0.00000 1.55286 A2 1.89948 0.00000 0.00000 0.00000 0.00000 1.89948 A3 1.78828 -0.00000 0.00000 0.00000 0.00000 1.78828 A4 1.78391 -0.00000 0.00000 -0.00000 -0.00000 1.78391 A5 1.91521 0.00000 0.00000 0.00000 0.00000 1.91521 A6 2.10281 0.00000 0.00000 0.00000 0.00000 2.10281 A7 2.25650 -0.00000 0.00000 -0.00000 -0.00000 2.25650 A8 1.95894 0.00000 0.00000 -0.00000 -0.00000 1.95894 A9 2.01197 -0.00000 0.00000 0.00000 0.00000 2.01197 A10 2.15007 0.00000 0.00000 0.00000 0.00000 2.15007 A11 2.12112 -0.00000 0.00000 -0.00000 -0.00000 2.12112 A12 1.92524 0.00000 0.00000 -0.00000 -0.00000 1.92524 A13 2.21875 -0.00000 0.00000 -0.00000 -0.00000 2.21875 A14 2.13919 0.00000 0.00000 0.00000 0.00000 2.13919 A15 1.93450 -0.00000 0.00000 -0.00000 -0.00000 1.93450 A16 1.87756 0.00000 0.00000 0.00000 0.00000 1.87756 A17 1.91910 -0.00000 0.00000 -0.00000 -0.00000 1.91910 A18 1.92570 0.00000 0.00000 -0.00000 -0.00000 1.92570 A19 1.88581 -0.00000 0.00000 -0.00000 -0.00000 1.88581 A20 1.92151 -0.00000 0.00000 0.00000 0.00000 1.92151 A21 1.83263 -0.00000 0.00000 -0.00000 -0.00000 1.83263 A22 1.94308 0.00000 0.00000 -0.00000 -0.00000 1.94308 A23 1.95931 0.00000 0.00000 -0.00000 -0.00000 1.95931 A24 1.91532 -0.00000 0.00000 -0.00000 -0.00000 1.91532 A25 1.97051 0.00000 0.00000 -0.00000 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2.10170 A63 2.09162 0.00000 0.00000 0.00000 0.00000 2.09162 A64 2.09527 0.00000 0.00000 0.00000 0.00000 2.09527 A65 2.09238 -0.00000 0.00000 -0.00000 -0.00000 2.09238 A66 2.09554 -0.00000 0.00000 -0.00000 -0.00000 2.09554 A67 2.09022 0.00000 0.00000 -0.00000 -0.00000 2.09022 A68 2.09117 0.00000 0.00000 0.00000 0.00000 2.09117 A69 2.10179 -0.00000 0.00000 -0.00000 -0.00000 2.10179 A70 2.10512 -0.00000 0.00000 -0.00000 -0.00000 2.10512 A71 2.07568 0.00000 0.00000 0.00000 0.00000 2.07568 A72 2.10239 0.00000 0.00000 0.00000 0.00000 2.10239 A73 3.14039 -0.00000 0.00000 -0.00000 -0.00000 3.14039 A74 3.14133 0.00000 0.00000 -0.00000 -0.00000 3.14133 D1 -0.00331 -0.00000 0.00000 -0.00000 -0.00000 -0.00331 D2 3.08612 -0.00000 0.00000 -0.00000 -0.00000 3.08611 D3 -0.00231 0.00000 0.00000 -0.00000 -0.00000 -0.00231 D4 3.13036 0.00000 0.00000 -0.00001 -0.00001 3.13035 D5 -2.86312 0.00000 0.00000 0.00000 0.00000 -2.86311 D6 -0.79163 0.00000 0.00000 0.00000 0.00000 -0.79163 D7 1.27285 0.00000 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D26 0.00822 0.00000 0.00000 0.00000 0.00000 0.00822 D27 -3.08352 0.00000 0.00000 0.00000 0.00000 -3.08352 D28 -0.01022 -0.00000 0.00000 -0.00000 -0.00000 -0.01022 D29 -3.14069 -0.00000 0.00000 0.00000 0.00000 -3.14069 D30 1.21083 -0.00000 0.00000 -0.00000 -0.00000 1.21083 D31 -0.87924 -0.00000 0.00000 -0.00000 -0.00000 -0.87924 D32 -2.93236 -0.00000 0.00000 -0.00000 -0.00000 -2.93236 D33 -2.99446 -0.00000 0.00000 -0.00000 -0.00000 -2.99446 D34 1.19865 -0.00000 0.00000 -0.00000 -0.00000 1.19865 D35 -0.85447 0.00000 0.00000 -0.00000 -0.00000 -0.85447 D36 -0.89297 0.00000 0.00000 -0.00000 -0.00000 -0.89297 D37 -2.98304 0.00000 0.00000 -0.00000 -0.00000 -2.98305 D38 1.24702 0.00000 0.00000 -0.00000 -0.00000 1.24702 D39 -0.07081 0.00000 0.00000 -0.00000 -0.00000 -0.07082 D40 -3.11477 0.00000 0.00000 -0.00000 -0.00000 -3.11477 D41 1.95042 -0.00000 0.00000 -0.00000 -0.00000 1.95042 D42 -1.09354 -0.00000 0.00000 -0.00000 -0.00000 -1.09354 D43 -2.20289 -0.00000 0.00000 -0.00000 -0.00000 -2.20289 D44 1.03634 -0.00000 0.00000 -0.00000 -0.00000 1.03634 D45 0.08882 0.00000 0.00000 0.00000 0.00000 0.08882 D46 -3.02962 0.00000 0.00000 0.00000 0.00000 -3.02962 D47 -1.97871 0.00000 0.00000 0.00000 0.00000 -1.97870 D48 1.18604 0.00000 0.00000 0.00000 0.00000 1.18604 D49 2.21045 0.00000 0.00000 0.00000 0.00000 2.21045 D50 -0.90800 0.00000 0.00000 0.00000 0.00000 -0.90800 D51 -3.07612 0.00000 0.00000 0.00000 0.00000 -3.07612 D52 -0.01163 0.00000 0.00000 -0.00000 -0.00000 -0.01163 D53 -0.02989 0.00000 0.00000 0.00000 0.00000 -0.02989 D54 3.03459 -0.00000 0.00000 -0.00000 -0.00000 3.03459 D55 0.05172 -0.00000 0.00000 -0.00000 -0.00000 0.05172 D56 3.13505 0.00000 0.00000 -0.00000 -0.00000 3.13505 D57 -2.99332 -0.00000 0.00000 -0.00000 -0.00000 -2.99332 D58 0.09000 -0.00000 0.00000 -0.00000 -0.00000 0.09000 D59 3.13999 -0.00000 0.00000 0.00000 0.00000 3.13999 D60 -0.06866 -0.00000 0.00000 0.00000 0.00000 -0.06866 D61 0.07263 -0.00000 0.00000 0.00000 0.00000 0.07263 D62 -3.13603 0.00000 0.00000 0.00000 0.00000 -3.13602 D63 -3.10264 0.00000 0.00000 -0.00000 -0.00000 -3.10264 D64 0.10828 0.00000 0.00000 -0.00000 -0.00000 0.10828 D65 0.10687 -0.00000 0.00000 -0.00000 -0.00000 0.10687 D66 -2.96539 -0.00000 0.00000 -0.00000 -0.00000 -2.96539 D67 -0.04617 0.00000 0.00000 0.00000 0.00000 -0.04617 D68 3.02264 0.00000 0.00000 0.00000 0.00000 3.02264 D69 3.03001 0.00000 0.00000 0.00000 0.00000 3.03001 D70 -0.05150 -0.00000 0.00000 -0.00000 -0.00000 -0.05150 D71 0.09394 0.00000 0.00000 -0.00000 -0.00000 0.09394 D72 -3.10423 0.00000 0.00000 -0.00000 -0.00000 -3.10423 D73 -3.07043 0.00000 0.00000 0.00000 0.00000 -3.07043 D74 0.01459 0.00000 0.00000 -0.00000 -0.00000 0.01459 D75 0.00762 -0.00000 0.00000 0.00000 0.00000 0.00763 D76 3.13738 -0.00000 0.00000 -0.00000 -0.00000 3.13737 D77 -3.12421 0.00000 0.00000 0.00001 0.00001 -3.12420 D78 0.00554 0.00000 0.00000 0.00001 0.00001 0.00554 D79 -3.06107 0.00000 0.00000 0.00007 0.00007 -3.06100 D80 0.08037 0.00000 0.00000 0.00007 0.00007 0.08044 D81 0.09295 0.00000 0.00000 0.00008 0.00008 0.09303 D82 -3.04879 0.00000 0.00000 0.00008 0.00008 -3.04872 D83 -3.13844 -0.00000 0.00000 0.00000 0.00000 -3.13844 D84 0.01037 0.00000 0.00000 0.00001 0.00001 0.01038 D85 0.00330 -0.00000 0.00000 0.00000 0.00000 0.00331 D86 -3.13107 0.00000 0.00000 0.00001 0.00001 -3.13106 D87 3.13867 -0.00000 0.00000 -0.00000 -0.00000 3.13867 D88 -0.00176 0.00000 0.00000 -0.00000 -0.00000 -0.00176 D89 -0.00307 -0.00000 0.00000 -0.00000 -0.00000 -0.00307 D90 3.13969 0.00000 0.00000 -0.00000 -0.00000 3.13968 D91 -0.00119 0.00000 0.00000 -0.00000 -0.00000 -0.00119 D92 -3.14033 0.00000 0.00000 0.00000 0.00000 -3.14032 D93 3.13331 -0.00000 0.00000 -0.00001 -0.00001 3.13330 D94 -0.00583 -0.00000 0.00000 -0.00000 -0.00000 -0.00583 D95 -0.00119 -0.00000 0.00000 -0.00000 -0.00000 -0.00119 D96 3.14154 -0.00000 0.00000 0.00000 0.00000 3.14154 D97 3.13796 -0.00000 0.00000 -0.00000 -0.00000 3.13796 D98 -0.00250 -0.00000 0.00000 -0.00000 -0.00000 -0.00250 D99 0.00142 -0.00000 0.00000 0.00000 0.00000 0.00142 D100 -3.14100 -0.00000 0.00000 0.00000 0.00000 -3.14100 D101 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D102 -0.00054 -0.00000 0.00000 -0.00000 -0.00000 -0.00055 D103 0.00073 0.00000 0.00000 0.00000 0.00000 0.00073 D104 3.14114 -0.00000 0.00000 0.00000 0.00000 3.14114 D105 -3.14003 0.00000 0.00000 0.00000 0.00000 -3.14003 D106 0.00038 -0.00000 0.00000 0.00000 0.00000 0.00038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000286 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-1.705030D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230399 5.330083 7.763593 2 9 0 -0.203572 7.355467 1.467804 3 9 0 3.054952 10.102378 4.835549 4 8 0 2.795723 5.892481 5.092397 5 1 0 1.848562 5.713671 5.056479 6 7 0 4.825368 6.249993 1.486286 7 7 0 4.794789 8.246427 2.543008 8 7 0 4.713260 7.233224 3.433534 9 7 0 1.924304 7.702739 8.770838 10 7 0 -0.168169 9.200030 15.905346 11 6 0 4.864263 7.603920 1.395713 12 6 0 4.719657 6.055135 2.783240 13 6 0 4.478082 7.503252 4.826043 14 6 0 2.992685 7.285278 5.184377 15 6 0 2.086298 8.055948 4.170263 16 6 0 1.291249 7.347112 3.270543 17 6 0 0.557325 8.048060 2.330694 18 6 0 0.529624 9.442671 2.312415 19 6 0 1.357743 10.111274 3.179560 20 6 0 2.141016 9.441481 4.067299 21 6 0 2.641608 7.810409 6.510102 22 6 0 2.259308 7.094468 7.629691 23 6 0 1.765530 5.490818 9.380485 24 6 0 1.654974 6.829083 9.751419 25 6 0 1.266450 7.316554 11.080809 26 6 0 1.070537 6.442323 12.152863 27 6 0 0.701316 6.922710 13.395008 28 6 0 0.523254 8.296109 13.582262 29 6 0 0.719638 9.179038 12.516694 30 6 0 1.088432 8.688651 11.278679 31 6 0 0.141670 8.795873 14.864537 32 1 0 4.952254 8.129935 0.460014 33 1 0 4.647760 5.110977 3.294410 34 1 0 1.281003 6.268640 3.235126 35 1 0 -0.185289 9.941299 1.667074 36 1 0 2.660969 8.883474 6.635188 37 1 0 1.585598 4.618596 9.986061 38 1 0 1.211552 5.378279 12.027295 39 1 0 0.551948 6.243786 14.221601 40 1 0 0.581496 10.239918 12.665809 41 1 0 1.242717 9.360565 10.447595 42 1 0 4.763430 8.531801 5.012640 43 1 0 5.075288 6.832072 5.440660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.047223 0.000000 3 F 5.659341 5.431870 0.000000 4 O 2.787683 4.926842 4.225684 0.000000 5 H 2.760689 4.448071 4.556857 0.964561 0.000000 6 N 6.854537 5.149043 5.403036 4.153469 4.679241 7 N 6.506587 5.189747 3.424519 4.004586 4.627380 8 N 5.341906 5.296628 3.598288 2.868163 3.626222 9 N 2.595714 7.614641 4.745855 4.191340 4.214094 10 N 9.328331 14.554941 11.564738 11.689500 11.572373 11 C 7.256547 5.074433 4.620430 4.568736 5.105752 12 C 5.614804 5.259221 4.833569 3.010013 3.677961 13 C 4.289983 5.763462 2.963249 2.344325 3.189056 14 C 3.325090 4.902438 2.839298 1.409658 1.948159 15 C 4.512552 3.610743 2.359825 2.456462 2.515584 16 C 5.013772 2.341886 3.626484 2.774625 2.483605 17 C 6.301030 1.342844 4.090558 4.157397 3.813997 18 C 7.037141 2.367988 3.630247 5.046518 4.814034 19 C 6.680919 3.600318 2.371265 4.850252 4.806521 20 C 5.529392 4.075037 1.364651 3.751648 3.867890 21 C 2.809333 5.807477 2.868467 2.389997 2.671751 22 C 1.769695 6.640990 4.181843 2.858387 2.949022 23 C 1.690052 8.364496 6.601935 4.428355 4.330540 24 C 2.555302 8.505854 6.069612 4.887230 4.829501 25 C 3.984869 9.724832 7.068439 6.342534 6.261041 26 C 4.674189 10.799429 8.418847 7.288949 7.175996 27 C 6.048751 11.969306 9.429434 8.624457 8.503470 28 C 6.750448 12.172640 9.283162 9.111495 9.006353 29 C 6.299907 11.236357 8.081228 8.380440 8.302894 30 C 4.993986 9.984985 6.883295 7.000250 6.938593 31 C 8.172998 13.478369 10.524960 10.534155 10.421682 32 H 8.281905 5.310177 5.160968 5.578154 6.049689 33 H 5.085788 5.648862 5.461339 2.696951 3.362088 34 H 4.721150 2.551192 4.517277 2.425969 1.986817 35 H 8.016633 2.593563 4.534793 6.083765 5.787699 36 H 3.753036 6.102644 2.208994 3.368145 3.633178 37 H 2.421022 9.124270 7.665419 5.199533 5.056591 38 H 4.384007 10.835806 8.799798 7.132097 7.007891 39 H 6.734828 12.824429 10.452356 9.407461 9.271552 40 H 7.131415 11.590156 8.212788 9.008862 8.943952 41 H 4.942081 9.313905 5.943867 6.566398 6.536896 42 H 4.922905 6.214558 2.327439 3.293059 4.054656 43 H 3.968045 6.627510 3.891378 2.490087 3.436594 6 7 8 9 10 6 N 0.000000 7 N 2.259058 0.000000 8 N 2.184281 1.351394 0.000000 9 N 7.974418 6.879037 6.040326 0.000000 10 N 15.541796 14.286091 13.536719 7.584295 0.000000 11 C 1.357510 1.316787 2.076760 7.940126 15.440285 12 C 1.315764 2.205701 1.345666 6.810280 14.351685 13 C 3.584025 2.421747 1.437812 4.703508 12.133329 14 C 4.255163 3.338894 2.455308 3.765424 11.340038 15 C 4.238833 3.165464 2.849662 4.616957 12.004321 16 C 4.108191 3.689562 3.427782 5.548015 12.853072 17 C 4.707681 4.247414 4.376301 6.592673 13.642748 18 C 5.415634 4.435741 4.862239 6.832548 13.612992 19 C 5.459037 3.961835 4.427998 6.114280 12.849296 20 C 4.904382 3.285442 3.448840 5.019309 12.063581 21 C 5.695825 4.534769 3.753685 2.374247 9.904369 22 C 6.711127 5.799140 4.863010 1.335828 8.877641 23 C 8.500431 7.969999 6.862311 2.299885 7.750566 24 C 8.871255 7.989274 7.030798 1.340654 6.842226 25 C 10.288747 9.284820 8.388579 2.432669 5.374177 26 C 11.309801 10.462990 9.482703 3.708862 4.818762 27 C 12.620539 11.673673 10.743513 4.846348 3.499141 28 C 13.000284 11.836959 11.030981 5.046268 2.586863 29 C 12.128735 10.814391 10.111331 4.202632 3.503085 30 C 10.761166 9.499716 8.763786 2.821342 4.821473 31 C 14.401254 13.182318 12.410042 6.442507 1.158718 32 H 2.145581 2.092183 3.114969 8.855551 16.307119 33 H 2.144345 3.227579 2.127810 6.642718 14.104936 34 H 3.952380 4.091131 3.570738 5.754527 13.085397 35 H 6.226163 5.333012 5.869398 7.741124 14.257566 36 H 6.175033 4.658858 4.145577 2.549081 9.697426 37 H 9.241414 8.880265 7.717134 3.332180 7.687858 38 H 11.177317 10.536487 9.463377 4.063944 5.616822 39 H 13.433183 12.585778 11.605080 5.807127 3.477491 40 H 12.606018 11.144369 10.552090 4.838514 3.483958 41 H 10.139827 8.737335 8.109704 2.454478 5.639452 42 H 4.200672 2.486263 2.045090 4.782472 11.975736 43 H 4.004790 3.236583 2.078591 4.666567 11.941973 11 12 13 14 15 11 C 0.000000 12 C 2.084437 0.000000 13 C 3.453467 2.515639 0.000000 14 C 4.237725 3.203301 1.543477 0.000000 15 C 3.952157 3.586316 2.540896 1.563297 0.000000 16 C 4.043187 3.696031 3.549629 2.561536 1.394291 17 C 4.429578 4.636977 4.679308 3.828358 2.392036 18 C 4.796920 5.408645 5.066556 4.355362 2.792460 19 C 4.665256 5.283161 4.387391 3.831264 2.395130 20 C 4.234392 4.445844 3.129585 2.573405 1.390431 21 C 5.580305 4.613975 2.510585 1.468524 2.417334 22 C 6.775531 5.533680 3.598682 2.560041 3.594721 23 C 8.821787 7.250445 5.670165 4.725814 5.816287 24 C 8.984305 7.651587 5.716973 4.780738 5.730667 25 C 10.335760 9.075542 7.033601 6.144003 6.998179 26 C 11.465511 10.062595 8.149799 7.277707 8.207159 27 C 12.719169 11.380218 9.382332 8.532074 9.396719 28 C 12.955132 11.800450 9.640574 8.811602 9.543925 29 C 11.972266 10.977206 8.722401 7.906703 8.531823 30 C 10.635157 9.606960 7.384539 6.537290 7.205944 31 C 14.322460 13.207094 11.011209 10.203710 10.894796 32 H 1.077018 3.123504 4.436190 5.183914 4.688830 33 H 3.141129 1.076057 2.845640 3.322473 4.000132 34 H 4.243367 3.474784 3.778438 2.786214 2.171969 35 H 5.570902 6.356617 6.137604 5.433727 3.870479 36 H 5.826136 5.203383 2.912030 2.183831 2.662875 37 H 9.667259 7.985399 6.581299 5.669855 6.774186 38 H 11.459769 9.910473 8.188026 7.323565 8.346738 39 H 13.599612 12.175446 10.260473 9.418775 10.327999 40 H 12.341218 11.502259 9.172495 8.397355 8.899914 41 H 9.906461 9.041975 6.746781 5.922050 6.466727 42 H 3.735410 3.332568 1.083584 2.172291 2.846589 43 H 4.123334 2.791412 1.088527 2.146697 3.470712 16 17 18 19 20 16 C 0.000000 17 C 1.383218 0.000000 18 C 2.426819 1.395005 0.000000 19 C 2.766459 2.370252 1.372862 0.000000 20 C 2.396520 2.732306 2.382478 1.360228 0.000000 21 C 3.540177 4.676341 4.974467 4.246740 2.979643 22 C 4.472487 5.646721 6.064592 5.451386 4.267681 23 C 6.403293 7.595973 8.191594 7.743796 6.631642 24 C 6.511713 7.599862 7.964674 7.351902 6.274558 25 C 7.810365 8.809227 9.052514 8.381440 7.380346 26 C 8.931011 9.965780 10.301897 9.698652 8.690064 27 C 10.150513 11.122328 11.366773 10.721623 9.768474 28 C 10.383735 11.254353 11.328022 10.592799 9.719236 29 C 9.443199 10.249881 10.209452 9.405228 8.572133 30 C 8.122260 8.986594 9.015248 8.227521 7.326574 31 C 11.740577 12.563010 12.574761 11.821498 10.999752 32 H 4.681330 4.777191 4.971350 4.923631 4.757701 33 H 4.033241 5.127072 6.056973 5.986683 5.063041 34 H 1.079101 2.123215 3.389754 3.843801 3.391025 35 H 3.388375 2.139210 1.084526 2.167361 3.379733 36 H 3.944284 4.863322 4.851978 3.891948 2.678764 37 H 7.254628 8.451226 9.125328 8.749279 7.655093 38 H 8.975709 10.078681 10.552876 10.035189 8.985268 39 H 11.031299 12.027016 12.331345 11.727465 10.763839 40 H 9.856120 10.565010 10.384174 9.518826 8.775191 41 H 7.454289 8.250850 8.166786 7.307608 6.443731 42 H 4.061333 5.011802 5.103529 4.177753 2.932276 43 H 4.392450 5.618052 6.104441 5.448475 4.159938 21 22 23 24 25 21 C 0.000000 22 C 1.382825 0.000000 23 C 3.793035 2.425034 0.000000 24 C 3.527405 2.222021 1.393115 0.000000 25 C 4.798575 3.597958 2.544307 1.468283 0.000000 26 C 6.015038 4.722028 3.012384 2.501616 1.397126 27 C 7.207959 5.974589 4.393093 3.767488 2.414540 28 C 7.398566 6.315926 5.202676 4.255386 2.787316 29 C 6.453392 5.531620 4.953047 3.747518 2.414460 30 C 5.091463 4.150600 3.779913 2.472142 1.397675 31 C 8.775957 7.728012 6.605690 5.683514 4.215461 32 H 6.484192 7.728417 9.833359 9.944571 11.271559 33 H 4.653198 5.332316 6.744763 7.321313 8.770737 34 H 3.867010 4.577256 6.213309 6.551032 7.915370 35 H 5.998913 7.045091 9.116424 8.856020 9.880043 36 H 1.080504 2.085884 4.455175 3.865675 4.915635 37 H 4.835817 3.483720 1.076972 2.223988 2.929045 38 H 6.196752 4.835495 2.706503 2.735154 2.157721 39 H 8.141757 6.862362 5.047390 4.641311 3.394984 40 H 6.931040 6.170203 5.894849 4.613006 3.395209 41 H 4.456875 3.756226 4.048086 2.657634 2.139977 42 H 2.695353 3.896859 6.108441 5.917582 7.108331 43 H 2.832604 3.576374 5.317488 5.502836 6.822994 26 27 28 29 30 26 C 0.000000 27 C 1.382035 0.000000 28 C 2.404001 1.397495 0.000000 29 C 2.783004 2.421319 1.397700 0.000000 30 C 2.410499 2.783389 2.404165 1.381727 0.000000 31 C 3.708796 2.445702 1.428146 2.448107 3.710288 32 H 12.435372 13.669014 13.850525 12.821045 11.501513 33 H 9.645786 10.994492 11.532410 10.818030 9.445481 34 H 8.921911 10.197403 10.571094 9.743360 8.401921 35 H 11.125273 12.142585 12.049083 10.913946 9.776218 36 H 6.239666 7.306161 7.292232 6.200665 4.906408 37 H 2.878593 4.208540 5.252174 5.286929 4.299230 38 H 1.080668 2.125147 3.377189 3.863582 3.396197 39 H 2.141969 1.080049 2.149792 3.398608 3.863415 40 H 3.863159 3.398522 2.149807 1.080178 2.141855 41 H 3.384334 3.863093 3.387746 2.141900 1.079801 42 H 8.305791 9.452726 9.564155 8.548801 7.265911 43 H 7.825829 9.078077 9.441932 8.634246 7.309198 31 32 33 34 35 31 C 0.000000 32 H 15.201167 0.000000 33 H 12.951878 4.152184 0.000000 34 H 11.955258 4.964247 3.560723 0.000000 35 H 13.251111 5.579640 7.024144 4.254083 0.000000 36 H 8.606784 6.629524 5.416629 4.505783 5.822571 37 H 6.582864 10.696236 7.375464 6.956332 10.033581 38 H 4.568867 12.464608 9.388410 8.837409 11.406423 39 H 2.663615 14.570571 11.724437 11.010666 13.108443 40 H 2.667042 13.135334 11.430821 10.256615 11.029475 41 H 4.586999 10.725060 8.990070 7.847368 8.914820 42 H 10.885324 4.574227 3.829847 4.517604 6.137533 43 H 10.816957 5.148439 2.784122 4.424752 7.181985 36 37 38 39 40 36 H 0.000000 37 H 5.529372 0.000000 38 H 6.592573 2.209901 0.000000 39 H 8.304793 4.652899 2.449318 0.000000 40 H 6.521698 6.307815 4.943704 4.288407 0.000000 41 H 4.095547 4.776698 4.284276 4.943136 2.476075 42 H 2.678932 7.081434 8.471477 10.381549 8.886914 43 H 3.385865 6.143133 7.773398 9.895030 9.165717 41 42 43 41 H 0.000000 42 H 6.528477 0.000000 43 H 6.793473 1.780319 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3366381 0.0584630 0.0557306 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.4820960930 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.4468501137 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-47478.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= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1277. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2341 1488. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1277. Iteration 1 A^-1*A deviation from orthogonality is 1.85D-15 for 1691 217. Error on total polarization charges = 0.00602 SCF Done: E(RPW6B95D3) = -1756.79213802 A.U. after 5 cycles NFock= 5 Conv=0.67D-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 -0.000000573 -0.000000112 -0.000000284 2 9 -0.000000973 0.000001135 0.000000395 3 9 0.000000415 -0.000000224 -0.000000048 4 8 -0.000000814 -0.000000136 -0.000000154 5 1 -0.000000948 0.000000219 -0.000000015 6 7 -0.000001491 -0.000000468 -0.000000580 7 7 -0.000000549 -0.000000563 -0.000000431 8 7 -0.000000761 -0.000000576 -0.000000444 9 7 0.000000342 0.000000030 0.000000016 10 7 0.000002022 0.000000135 0.000000500 11 6 -0.000000801 -0.000000439 -0.000000442 12 6 -0.000001040 -0.000000528 -0.000000512 13 6 -0.000000423 -0.000000619 -0.000000416 14 6 -0.000000336 -0.000000098 -0.000000221 15 6 -0.000000329 0.000000299 0.000000077 16 6 -0.000000706 0.000000540 0.000000072 17 6 -0.000000613 0.000000891 0.000000295 18 6 -0.000000085 0.000000948 0.000000533 19 6 0.000000163 0.000000130 0.000000290 20 6 0.000000052 0.000000373 0.000000072 21 6 0.000000016 -0.000000122 -0.000000220 22 6 -0.000000064 -0.000000134 0.000000086 23 6 -0.000000216 -0.000000009 -0.000000097 24 6 0.000000211 -0.000000076 0.000000172 25 6 0.000000610 0.000000029 0.000000099 26 6 0.000000525 -0.000000010 0.000000072 27 6 0.000000859 -0.000000008 0.000000198 28 6 0.000001360 0.000000048 0.000000277 29 6 0.000001476 0.000000117 0.000000321 30 6 0.000001097 0.000000016 0.000000238 31 6 0.000001693 0.000000137 0.000000545 32 1 -0.000000922 -0.000000453 -0.000000439 33 1 -0.000001382 -0.000000546 -0.000000579 34 1 -0.000001043 0.000000509 0.000000063 35 1 -0.000000126 0.000001071 0.000000580 36 1 0.000000345 -0.000000079 0.000000021 37 1 -0.000000427 -0.000000083 -0.000000077 38 1 0.000000139 -0.000000078 0.000000004 39 1 0.000000783 -0.000000002 0.000000196 40 1 0.000001822 0.000000136 0.000000457 41 1 0.000001181 0.000000069 0.000000269 42 1 -0.000000020 -0.000000640 -0.000000363 43 1 -0.000000466 -0.000000829 -0.000000523 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002022 RMS 0.000000596 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000247 RMS 0.000000050 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= -1.59D-11 DEPred=-1.71D-11 R= 9.33D-01 Trust test= 9.33D-01 RLast= 1.54D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00118 0.00374 0.00562 0.00670 0.01092 Eigenvalues --- 0.01192 0.01448 0.01524 0.01620 0.01842 Eigenvalues --- 0.01854 0.01887 0.01987 0.02093 0.02122 Eigenvalues --- 0.02124 0.02156 0.02182 0.02189 0.02216 Eigenvalues --- 0.02229 0.02235 0.02254 0.02260 0.02309 Eigenvalues --- 0.02316 0.02379 0.02430 0.02508 0.02523 Eigenvalues --- 0.02589 0.03442 0.04340 0.05220 0.05444 Eigenvalues --- 0.05612 0.06220 0.06337 0.07063 0.07480 Eigenvalues --- 0.08066 0.08121 0.09301 0.12795 0.13340 Eigenvalues --- 0.15384 0.15740 0.15838 0.15917 0.15987 Eigenvalues --- 0.16002 0.16007 0.16011 0.16043 0.16127 Eigenvalues --- 0.16250 0.16658 0.19948 0.21680 0.22053 Eigenvalues --- 0.22840 0.23067 0.23343 0.23425 0.23656 Eigenvalues --- 0.23944 0.24360 0.24790 0.24909 0.24939 Eigenvalues --- 0.25208 0.25849 0.25875 0.26305 0.26692 Eigenvalues --- 0.27597 0.31336 0.33003 0.34352 0.34673 Eigenvalues --- 0.34937 0.35396 0.35500 0.35800 0.35862 Eigenvalues --- 0.35884 0.35951 0.35999 0.36098 0.36286 Eigenvalues --- 0.36454 0.36566 0.37041 0.38380 0.39857 Eigenvalues --- 0.40607 0.41202 0.41747 0.42306 0.43012 Eigenvalues --- 0.43751 0.44637 0.45067 0.46122 0.46270 Eigenvalues --- 0.46810 0.47257 0.47452 0.47828 0.49460 Eigenvalues --- 0.49959 0.51695 0.52344 0.52817 0.53536 Eigenvalues --- 0.53623 0.54434 0.54755 0.56347 0.57064 Eigenvalues --- 0.60987 0.67491 1.28703 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 211 210 209 208 207 206 205 204 203 202 RFO step: Lambda=-3.39557044D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.46356 0.53644 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002493 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34424 0.00000 -0.00000 -0.00000 -0.00000 3.34424 R2 3.19374 0.00000 0.00000 -0.00000 0.00000 3.19374 R3 2.53761 -0.00000 -0.00000 0.00000 -0.00000 2.53761 R4 2.57882 -0.00000 -0.00000 0.00000 -0.00000 2.57882 R5 1.82276 0.00000 0.00000 0.00000 0.00000 1.82276 R6 2.66387 0.00000 0.00000 0.00000 0.00000 2.66387 R7 2.56532 0.00000 0.00000 0.00000 0.00000 2.56532 R8 2.48643 0.00000 0.00000 0.00000 0.00000 2.48643 R9 2.55376 0.00000 0.00000 -0.00000 0.00000 2.55376 R10 2.48837 -0.00000 -0.00000 -0.00000 -0.00000 2.48837 R11 2.54294 -0.00000 -0.00000 -0.00000 -0.00000 2.54294 R12 2.71707 0.00000 0.00000 0.00000 0.00000 2.71707 R13 2.52435 0.00000 -0.00000 -0.00000 -0.00000 2.52435 R14 2.53347 0.00000 0.00000 -0.00000 0.00000 2.53347 R15 2.18966 0.00000 0.00000 -0.00000 0.00000 2.18966 R16 2.03527 0.00000 0.00000 0.00000 0.00000 2.03527 R17 2.03345 0.00000 0.00000 0.00000 0.00000 2.03345 R18 2.91675 0.00000 -0.00000 -0.00000 -0.00000 2.91675 R19 2.04768 0.00000 0.00000 0.00000 0.00000 2.04768 R20 2.05702 0.00000 0.00000 -0.00000 0.00000 2.05702 R21 2.95420 -0.00000 0.00000 -0.00000 -0.00000 2.95420 R22 2.77511 -0.00000 -0.00000 -0.00000 -0.00000 2.77511 R23 2.63483 0.00000 0.00000 0.00000 0.00000 2.63483 R24 2.62753 -0.00000 -0.00000 0.00000 0.00000 2.62753 R25 2.61390 -0.00000 -0.00000 -0.00000 -0.00000 2.61390 R26 2.03921 0.00000 0.00000 0.00000 0.00000 2.03921 R27 2.63618 -0.00000 0.00000 -0.00000 0.00000 2.63618 R28 2.59433 -0.00000 -0.00000 0.00000 -0.00000 2.59433 R29 2.04946 -0.00000 -0.00000 0.00000 -0.00000 2.04946 R30 2.57046 -0.00000 -0.00000 0.00000 -0.00000 2.57046 R31 2.61316 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 -0.00119 D96 3.14154 0.00000 -0.00000 0.00000 0.00000 3.14154 D97 3.13796 0.00000 0.00000 -0.00000 0.00000 3.13796 D98 -0.00250 0.00000 0.00000 -0.00000 0.00000 -0.00250 D99 0.00142 0.00000 -0.00000 -0.00000 -0.00000 0.00142 D100 -3.14100 0.00000 -0.00000 -0.00000 -0.00000 -3.14100 D101 -3.14131 0.00000 0.00000 -0.00000 0.00000 -3.14131 D102 -0.00055 0.00000 0.00000 -0.00000 0.00000 -0.00054 D103 0.00073 -0.00000 -0.00000 -0.00000 -0.00000 0.00073 D104 3.14114 0.00000 -0.00000 0.00000 -0.00000 3.14114 D105 -3.14003 -0.00000 -0.00000 0.00000 -0.00000 -3.14003 D106 0.00038 0.00000 -0.00000 0.00000 -0.00000 0.00038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000152 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.607189D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230412 5.330083 7.763595 2 9 0 -0.203577 7.355446 1.467812 3 9 0 3.054943 10.102379 4.835543 4 8 0 2.795735 5.892481 5.092400 5 1 0 1.848574 5.713665 5.056486 6 7 0 4.825372 6.250004 1.486284 7 7 0 4.794783 8.246437 2.543005 8 7 0 4.713261 7.233234 3.433532 9 7 0 1.924305 7.702739 8.770838 10 7 0 -0.168173 9.200033 15.905344 11 6 0 4.864259 7.603930 1.395710 12 6 0 4.719664 6.055145 2.783238 13 6 0 4.478084 7.503261 4.826040 14 6 0 2.992689 7.285279 5.184377 15 6 0 2.086296 8.055943 4.170264 16 6 0 1.291248 7.347101 3.270547 17 6 0 0.557318 8.048045 2.330699 18 6 0 0.529611 9.442656 2.312419 19 6 0 1.357729 10.111264 3.179560 20 6 0 2.141007 9.441476 4.067298 21 6 0 2.641610 7.810410 6.510102 22 6 0 2.259313 7.094468 7.629692 23 6 0 1.765541 5.490817 9.380486 24 6 0 1.654977 6.829083 9.751419 25 6 0 1.266451 7.316553 11.080809 26 6 0 1.070493 6.442320 12.152851 27 6 0 0.701271 6.922708 13.394996 28 6 0 0.523253 8.296110 13.582260 29 6 0 0.719681 9.179043 12.516704 30 6 0 1.088474 8.688655 11.278688 31 6 0 0.141667 8.795875 14.864535 32 1 0 4.952247 8.129946 0.460011 33 1 0 4.647773 5.110987 3.294409 34 1 0 1.281007 6.268630 3.235132 35 1 0 -0.185307 9.941279 1.667078 36 1 0 2.660966 8.883476 6.635187 37 1 0 1.585615 4.618595 9.986063 38 1 0 1.211472 5.378271 12.027275 39 1 0 0.551868 6.243780 14.221580 40 1 0 0.581571 10.239926 12.665826 41 1 0 1.242793 9.360571 10.447613 42 1 0 4.763427 8.531812 5.012637 43 1 0 5.075295 6.832085 5.440657 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.047219 0.000000 3 F 5.659341 5.431870 0.000000 4 O 2.787681 4.926843 4.225683 0.000000 5 H 2.760684 4.448073 4.556857 0.964561 0.000000 6 N 6.854539 5.149046 5.403032 4.153471 4.679244 7 N 6.506588 5.189751 3.424514 4.004587 4.627383 8 N 5.341907 5.296630 3.598284 2.868164 3.626224 9 N 2.595714 7.614636 4.745857 4.191340 4.214090 10 N 9.328332 14.554933 11.564738 11.689500 11.572369 11 C 7.256549 5.074437 4.620425 4.568738 5.105756 12 C 5.614806 5.259223 4.833565 3.010015 3.677964 13 C 4.289984 5.763463 2.963247 2.344325 3.189057 14 C 3.325090 4.902439 2.839298 1.409658 1.948159 15 C 4.512550 3.610743 2.359825 2.456462 2.515585 16 C 5.013768 2.341886 3.626484 2.774625 2.483607 17 C 6.301025 1.342844 4.090558 4.157398 3.813999 18 C 7.037137 2.367988 3.630247 5.046519 4.814036 19 C 6.680916 3.600317 2.371265 4.850252 4.806522 20 C 5.529390 4.075037 1.364651 3.751648 3.867891 21 C 2.809333 5.807476 2.868468 2.389997 2.671749 22 C 1.769695 6.640987 4.181844 2.858386 2.949018 23 C 1.690052 8.364490 6.601936 4.428354 4.330535 24 C 2.555302 8.505848 6.069614 4.887230 4.829496 25 C 3.984870 9.724824 7.068441 6.342534 6.261036 26 C 4.674190 10.799404 8.418852 7.288948 7.175984 27 C 6.048751 11.969283 9.429438 8.624456 8.503460 28 C 6.750449 12.172633 9.283163 9.111495 9.006349 29 C 6.299908 11.236366 8.081226 8.380440 8.302896 30 C 4.993987 9.984996 6.883294 7.000250 6.938596 31 C 8.172999 13.478362 10.524961 10.534154 10.421678 32 H 8.281906 5.310182 5.160963 5.578156 6.049693 33 H 5.085791 5.648863 5.461337 2.696952 3.362091 34 H 4.721145 2.551192 4.517277 2.425970 1.986819 35 H 8.016629 2.593563 4.534793 6.083765 5.787700 36 H 3.753036 6.102643 2.208995 3.368145 3.633177 37 H 2.421021 9.124263 7.665420 5.199531 5.056585 38 H 4.384008 10.835768 8.799806 7.132097 7.007873 39 H 6.734829 12.824395 10.452361 9.407459 9.271538 40 H 7.131416 11.590178 8.212784 9.008862 8.943958 41 H 4.942082 9.313933 5.943862 6.566398 6.536906 42 H 4.922906 6.214559 2.327437 3.293059 4.054656 43 H 3.968048 6.627511 3.891376 2.490086 3.436593 6 7 8 9 10 6 N 0.000000 7 N 2.259058 0.000000 8 N 2.184281 1.351394 0.000000 9 N 7.974419 6.879038 6.040327 0.000000 10 N 15.541796 14.286090 13.536720 7.584295 0.000000 11 C 1.357510 1.316787 2.076760 7.940126 15.440284 12 C 1.315764 2.205701 1.345666 6.810282 14.351687 13 C 3.584025 2.421747 1.437812 4.703510 12.133330 14 C 4.255163 3.338895 2.455308 3.765424 11.340037 15 C 4.238833 3.165464 2.849661 4.616955 12.004319 16 C 4.108193 3.689564 3.427784 5.548012 12.853067 17 C 4.707682 4.247416 4.376302 6.592669 13.642742 18 C 5.415634 4.435742 4.862239 6.832544 13.612986 19 C 5.459035 3.961834 4.427997 6.114278 12.849292 20 C 4.904380 3.285440 3.448838 5.019308 12.063579 21 C 5.695825 4.534769 3.753685 2.374247 9.904368 22 C 6.711128 5.799140 4.863011 1.335828 8.877641 23 C 8.500433 7.970000 6.862313 2.299885 7.750567 24 C 8.871257 7.989275 7.030800 1.340654 6.842227 25 C 10.288749 9.284821 8.388581 2.432668 5.374177 26 C 11.309808 10.462998 9.482713 3.708863 4.818762 27 C 12.620545 11.673680 10.743521 4.846349 3.499141 28 C 13.000285 11.836959 11.030982 5.046268 2.586864 29 C 12.128731 10.814383 10.111324 4.202631 3.503085 30 C 10.761162 9.499708 8.763779 2.821340 4.821474 31 C 14.401255 13.182317 12.410042 6.442507 1.158718 32 H 2.145581 2.092183 3.114969 8.855551 16.307118 33 H 2.144345 3.227579 2.127810 6.642720 14.104939 34 H 3.952384 4.091135 3.570741 5.754523 13.085392 35 H 6.226163 5.333014 5.869398 7.741119 14.257557 36 H 6.175032 4.658857 4.145577 2.549081 9.697425 37 H 9.241416 8.880266 7.717135 3.332180 7.687862 38 H 11.177329 10.536503 9.463395 4.063947 5.616822 39 H 13.433192 12.585789 11.605094 5.807128 3.477492 40 H 12.606010 11.144356 10.552077 4.838511 3.483958 41 H 10.139819 8.737320 8.109689 2.454474 5.639452 42 H 4.200672 2.486263 2.045090 4.782473 11.975736 43 H 4.004790 3.236583 2.078591 4.666570 11.941976 11 12 13 14 15 11 C 0.000000 12 C 2.084437 0.000000 13 C 3.453467 2.515639 0.000000 14 C 4.237725 3.203301 1.543477 0.000000 15 C 3.952157 3.586315 2.540896 1.563297 0.000000 16 C 4.043190 3.696032 3.549630 2.561537 1.394291 17 C 4.429581 4.636978 4.679308 3.828358 2.392036 18 C 4.796920 5.408645 5.066556 4.355362 2.792459 19 C 4.665254 5.283160 4.387390 3.831263 2.395130 20 C 4.234390 4.445842 3.129584 2.573405 1.390431 21 C 5.580305 4.613976 2.510585 1.468524 2.417333 22 C 6.775531 5.533681 3.598683 2.560041 3.594720 23 C 8.821789 7.250447 5.670167 4.725814 5.816285 24 C 8.984306 7.651590 5.716975 4.780739 5.730665 25 C 10.335761 9.075544 7.033603 6.144003 6.998176 26 C 11.465518 10.062604 8.149812 7.277709 8.207152 27 C 12.719174 11.380226 9.382343 8.532075 9.396712 28 C 12.955132 11.800452 9.640575 8.811602 9.543922 29 C 11.972260 10.977201 8.722393 7.906701 8.531825 30 C 10.635151 9.606955 7.384530 6.537287 7.205947 31 C 14.322460 13.207096 11.011210 10.203709 10.894793 32 H 1.077018 3.123504 4.436190 5.183914 4.688830 33 H 3.141129 1.076057 2.845640 3.322474 4.000132 34 H 4.243371 3.474787 3.778440 2.786214 2.171969 35 H 5.570903 6.356618 6.137605 5.433727 3.870479 36 H 5.826136 5.203383 2.912030 2.183831 2.662874 37 H 9.667260 7.985401 6.581300 5.669854 6.774184 38 H 11.459782 9.910489 8.188048 7.323569 8.346728 39 H 13.599621 12.175458 10.260489 9.418777 10.327989 40 H 12.341208 11.502250 9.172480 8.397351 8.899919 41 H 9.906450 9.041964 6.746761 5.922046 6.466735 42 H 3.735410 3.332568 1.083584 2.172291 2.846590 43 H 4.123334 2.791413 1.088527 2.146697 3.470712 16 17 18 19 20 16 C 0.000000 17 C 1.383217 0.000000 18 C 2.426819 1.395005 0.000000 19 C 2.766458 2.370251 1.372862 0.000000 20 C 2.396520 2.732306 2.382478 1.360228 0.000000 21 C 3.540176 4.676340 4.974466 4.246739 2.979643 22 C 4.472484 5.646718 6.064590 5.451384 4.267680 23 C 6.403288 7.595967 8.191589 7.743793 6.631640 24 C 6.511708 7.599857 7.964669 7.351898 6.274557 25 C 7.810360 8.809221 9.052508 8.381436 7.380344 26 C 8.930996 9.965761 10.301878 9.698640 8.690059 27 C 10.150499 11.122310 11.366755 10.721612 9.768469 28 C 10.383730 11.254347 11.328015 10.592795 9.719234 29 C 9.443204 10.249888 10.209459 9.405232 8.572135 30 C 8.122266 8.986603 9.015256 8.227527 7.326576 31 C 11.740572 12.563004 12.574754 11.821493 10.999750 32 H 4.681332 4.777194 4.971351 4.923629 4.757699 33 H 4.033241 5.127072 6.056973 5.986681 5.063039 34 H 1.079101 2.123215 3.389754 3.843801 3.391025 35 H 3.388375 2.139210 1.084526 2.167361 3.379733 36 H 3.944283 4.863321 4.851977 3.891947 2.678764 37 H 7.254623 8.451221 9.125323 8.749276 7.655092 38 H 8.975686 10.078651 10.552848 10.035172 8.985261 39 H 11.031279 12.026989 12.331319 11.727449 10.763832 40 H 9.856132 10.565027 10.384190 9.518836 8.775196 41 H 7.454306 8.250873 8.166808 7.307623 6.443738 42 H 4.061335 5.011803 5.103529 4.177753 2.932275 43 H 4.392451 5.618052 6.104441 5.448474 4.159938 21 22 23 24 25 21 C 0.000000 22 C 1.382825 0.000000 23 C 3.793035 2.425034 0.000000 24 C 3.527406 2.222022 1.393115 0.000000 25 C 4.798575 3.597958 2.544307 1.468283 0.000000 26 C 6.015040 4.722030 3.012384 2.501616 1.397126 27 C 7.207961 5.974590 4.393093 3.767488 2.414540 28 C 7.398565 6.315926 5.202677 4.255386 2.787317 29 C 6.453390 5.531619 4.953049 3.747518 2.414461 30 C 5.091460 4.150599 3.779915 2.472142 1.397675 31 C 8.775957 7.728012 6.605692 5.683514 4.215462 32 H 6.484192 7.728417 9.833360 9.944572 11.271559 33 H 4.653199 5.332318 6.744766 7.321316 8.770740 34 H 3.867008 4.577253 6.213303 6.551027 7.915364 35 H 5.998911 7.045087 9.116418 8.856014 9.880035 36 H 1.080504 2.085884 4.455175 3.865676 4.915635 37 H 4.835816 3.483720 1.076972 2.223988 2.929046 38 H 6.196757 4.835498 2.706502 2.735154 2.157721 39 H 8.141760 6.862364 5.047390 4.641311 3.394984 40 H 6.931036 6.170200 5.894852 4.613006 3.395210 41 H 4.456870 3.756224 4.048088 2.657633 2.139977 42 H 2.695353 3.896860 6.108443 5.917585 7.108333 43 H 2.832605 3.576377 5.317492 5.502840 6.822998 26 27 28 29 30 26 C 0.000000 27 C 1.382035 0.000000 28 C 2.404001 1.397495 0.000000 29 C 2.783004 2.421319 1.397700 0.000000 30 C 2.410499 2.783389 2.404165 1.381727 0.000000 31 C 3.708796 2.445702 1.428146 2.448107 3.710288 32 H 12.435378 13.669018 13.850524 12.821040 11.501508 33 H 9.645796 10.994502 11.532414 10.818027 9.445477 34 H 8.921894 10.197388 10.571089 9.743365 8.401927 35 H 11.125250 12.142563 12.049074 10.913953 9.776228 36 H 6.239669 7.306164 7.292232 6.200660 4.906403 37 H 2.878592 4.208541 5.252177 5.286934 4.299235 38 H 1.080668 2.125146 3.377189 3.863582 3.396197 39 H 2.141969 1.080049 2.149792 3.398608 3.863415 40 H 3.863159 3.398522 2.149807 1.080178 2.141855 41 H 3.384334 3.863093 3.387746 2.141900 1.079801 42 H 8.305805 9.452739 9.564156 8.548790 7.265899 43 H 7.825848 9.078094 9.441936 8.634235 7.309186 31 32 33 34 35 31 C 0.000000 32 H 15.201166 0.000000 33 H 12.951881 4.152184 0.000000 34 H 11.955253 4.964252 3.560725 0.000000 35 H 13.251103 5.579642 7.024143 4.254083 0.000000 36 H 8.606783 6.629523 5.416629 4.505782 5.822570 37 H 6.582867 10.696236 7.375466 6.956326 10.033576 38 H 4.568866 12.464619 9.388427 8.837384 11.406389 39 H 2.663615 14.570578 11.724451 11.010645 13.108411 40 H 2.667043 13.135325 11.430813 10.256627 11.029495 41 H 4.586999 10.725050 8.990061 7.847384 8.914846 42 H 10.885325 4.574227 3.829847 4.517606 6.137534 43 H 10.816960 5.148439 2.784122 4.424753 7.181986 36 37 38 39 40 36 H 0.000000 37 H 5.529372 0.000000 38 H 6.592580 2.209895 0.000000 39 H 8.304797 4.652898 2.449318 0.000000 40 H 6.521691 6.307820 4.943704 4.288407 0.000000 41 H 4.095538 4.776703 4.284276 4.943136 2.476075 42 H 2.678932 7.081435 8.471503 10.381568 8.886894 43 H 3.385866 6.143135 7.773432 9.895054 9.165697 41 42 43 41 H 0.000000 42 H 6.528451 0.000000 43 H 6.793447 1.780319 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3366379 0.0584630 0.0557306 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.4822012258 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.4469552463 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-47478.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= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2284. Iteration 1 A*A^-1 deviation from orthogonality is 3.19D-15 for 1217 919. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2284. Iteration 1 A^-1*A deviation from orthogonality is 2.38D-15 for 2018 1887. Error on total polarization charges = 0.00602 SCF Done: E(RPW6B95D3) = -1756.79213802 A.U. after 5 cycles NFock= 5 Conv=0.30D-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 -0.000000550 -0.000000105 -0.000000238 2 9 -0.000000972 0.000001145 0.000000409 3 9 0.000000396 -0.000000185 -0.000000031 4 8 -0.000000821 -0.000000086 -0.000000228 5 1 -0.000000920 0.000000231 -0.000000068 6 7 -0.000001339 -0.000000479 -0.000000526 7 7 -0.000000529 -0.000000527 -0.000000418 8 7 -0.000000689 -0.000000580 -0.000000444 9 7 0.000000346 0.000000002 0.000000047 10 7 0.000002022 0.000000131 0.000000508 11 6 -0.000000924 -0.000000469 -0.000000449 12 6 -0.000001184 -0.000000541 -0.000000544 13 6 -0.000000376 -0.000000601 -0.000000408 14 6 -0.000000365 -0.000000174 -0.000000197 15 6 -0.000000358 0.000000308 -0.000000007 16 6 -0.000000714 0.000000525 0.000000110 17 6 -0.000000612 0.000000835 0.000000304 18 6 -0.000000120 0.000000934 0.000000467 19 6 0.000000183 0.000000190 0.000000327 20 6 0.000000090 0.000000355 0.000000103 21 6 0.000000021 -0.000000102 -0.000000105 22 6 -0.000000042 -0.000000092 -0.000000039 23 6 -0.000000266 -0.000000042 -0.000000021 24 6 0.000000224 -0.000000054 0.000000092 25 6 0.000000618 0.000000013 0.000000123 26 6 0.000000518 -0.000000004 0.000000122 27 6 0.000000886 0.000000015 0.000000199 28 6 0.000001352 0.000000068 0.000000305 29 6 0.000001446 0.000000079 0.000000337 30 6 0.000001075 0.000000050 0.000000264 31 6 0.000001713 0.000000112 0.000000449 32 1 -0.000000914 -0.000000451 -0.000000427 33 1 -0.000001392 -0.000000541 -0.000000586 34 1 -0.000001034 0.000000523 0.000000062 35 1 -0.000000127 0.000001083 0.000000567 36 1 0.000000362 -0.000000108 0.000000011 37 1 -0.000000431 -0.000000065 -0.000000080 38 1 0.000000162 -0.000000065 0.000000006 39 1 0.000000802 0.000000009 0.000000188 40 1 0.000001809 0.000000116 0.000000448 41 1 0.000001160 0.000000058 0.000000267 42 1 -0.000000020 -0.000000683 -0.000000368 43 1 -0.000000485 -0.000000828 -0.000000533 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002022 RMS 0.000000594 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000207 RMS 0.000000027 Search for a local minimum. Step number 212 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 212 DE= -2.00D-11 DEPred=-1.61D-11 R= 1.24D+00 Trust test= 1.24D+00 RLast= 8.26D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 0 -1 0 0 -1 -1 Eigenvalues --- 0.00118 0.00374 0.00562 0.00670 0.01092 Eigenvalues --- 0.01192 0.01448 0.01524 0.01620 0.01842 Eigenvalues --- 0.01854 0.01887 0.01987 0.02093 0.02122 Eigenvalues --- 0.02124 0.02156 0.02182 0.02189 0.02216 Eigenvalues --- 0.02229 0.02235 0.02254 0.02260 0.02309 Eigenvalues --- 0.02316 0.02379 0.02430 0.02508 0.02523 Eigenvalues --- 0.02589 0.03442 0.04340 0.05220 0.05444 Eigenvalues --- 0.05612 0.06220 0.06337 0.07063 0.07480 Eigenvalues --- 0.08066 0.08121 0.09301 0.12795 0.13340 Eigenvalues --- 0.15384 0.15740 0.15838 0.15917 0.15987 Eigenvalues --- 0.16002 0.16007 0.16011 0.16043 0.16127 Eigenvalues --- 0.16250 0.16658 0.19948 0.21680 0.22053 Eigenvalues --- 0.22840 0.23067 0.23343 0.23425 0.23656 Eigenvalues --- 0.23944 0.24360 0.24790 0.24909 0.24939 Eigenvalues --- 0.25208 0.25849 0.25875 0.26305 0.26692 Eigenvalues --- 0.27597 0.31336 0.33003 0.34352 0.34673 Eigenvalues --- 0.34937 0.35396 0.35500 0.35800 0.35862 Eigenvalues --- 0.35884 0.35951 0.35999 0.36098 0.36286 Eigenvalues --- 0.36454 0.36566 0.37041 0.38380 0.39857 Eigenvalues --- 0.40607 0.41202 0.41747 0.42306 0.43012 Eigenvalues --- 0.43751 0.44637 0.45067 0.46122 0.46270 Eigenvalues --- 0.46810 0.47257 0.47452 0.47828 0.49460 Eigenvalues --- 0.49959 0.51695 0.52344 0.52817 0.53536 Eigenvalues --- 0.53623 0.54434 0.54755 0.56347 0.57064 Eigenvalues --- 0.60987 0.67491 1.28703 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 212 211 210 209 208 207 206 205 204 203 RFO step: Lambda=-4.40623950D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.17850229D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000174 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34424 0.00000 0.00000 0.00000 0.00000 3.34424 R2 3.19374 0.00000 0.00000 0.00000 0.00000 3.19374 R3 2.53761 -0.00000 0.00000 -0.00000 -0.00000 2.53761 R4 2.57882 -0.00000 0.00000 -0.00000 -0.00000 2.57882 R5 1.82276 0.00000 0.00000 0.00000 0.00000 1.82276 R6 2.66387 0.00000 0.00000 -0.00000 -0.00000 2.66387 R7 2.56532 0.00000 0.00000 0.00000 0.00000 2.56532 R8 2.48643 -0.00000 0.00000 -0.00000 -0.00000 2.48643 R9 2.55376 0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48837 -0.00000 0.00000 -0.00000 -0.00000 2.48837 R11 2.54294 0.00000 0.00000 0.00000 0.00000 2.54294 R12 2.71707 -0.00000 0.00000 -0.00000 -0.00000 2.71707 R13 2.52435 0.00000 0.00000 -0.00000 -0.00000 2.52435 R14 2.53347 0.00000 0.00000 0.00000 0.00000 2.53347 R15 2.18966 0.00000 0.00000 0.00000 0.00000 2.18966 R16 2.03527 -0.00000 0.00000 -0.00000 -0.00000 2.03527 R17 2.03345 -0.00000 0.00000 0.00000 0.00000 2.03345 R18 2.91675 0.00000 0.00000 -0.00000 -0.00000 2.91675 R19 2.04768 0.00000 0.00000 0.00000 0.00000 2.04768 R20 2.05702 0.00000 0.00000 0.00000 0.00000 2.05702 R21 2.95420 0.00000 0.00000 0.00000 0.00000 2.95420 R22 2.77511 0.00000 0.00000 0.00000 0.00000 2.77511 R23 2.63483 0.00000 0.00000 0.00000 0.00000 2.63483 R24 2.62753 -0.00000 0.00000 -0.00000 -0.00000 2.62753 R25 2.61390 -0.00000 0.00000 -0.00000 -0.00000 2.61390 R26 2.03921 0.00000 0.00000 0.00000 0.00000 2.03921 R27 2.63618 -0.00000 0.00000 -0.00000 -0.00000 2.63618 R28 2.59433 -0.00000 0.00000 -0.00000 -0.00000 2.59433 R29 2.04946 -0.00000 0.00000 -0.00000 -0.00000 2.04946 R30 2.57046 -0.00000 0.00000 -0.00000 -0.00000 2.57046 R31 2.61316 0.00000 0.00000 0.00000 0.00000 2.61316 R32 2.04186 0.00000 0.00000 0.00000 0.00000 2.04186 R33 2.63261 0.00000 0.00000 -0.00000 -0.00000 2.63261 R34 2.03518 0.00000 0.00000 0.00000 0.00000 2.03518 R35 2.77465 0.00000 0.00000 0.00000 0.00000 2.77465 R36 2.64018 0.00000 0.00000 0.00000 0.00000 2.64018 R37 2.64122 0.00000 0.00000 0.00000 0.00000 2.64122 R38 2.61167 0.00000 0.00000 0.00000 0.00000 2.61167 R39 2.04217 0.00000 0.00000 0.00000 0.00000 2.04217 R40 2.64088 0.00000 0.00000 0.00000 0.00000 2.64088 R41 2.04100 0.00000 0.00000 0.00000 0.00000 2.04100 R42 2.64127 0.00000 0.00000 0.00000 0.00000 2.64127 R43 2.69881 0.00000 0.00000 0.00000 0.00000 2.69881 R44 2.61109 0.00000 0.00000 0.00000 0.00000 2.61109 R45 2.04124 0.00000 0.00000 0.00000 0.00000 2.04124 R46 2.04053 0.00000 0.00000 0.00000 0.00000 2.04053 A1 1.55286 0.00000 0.00000 0.00000 0.00000 1.55286 A2 1.89948 -0.00000 0.00000 -0.00000 -0.00000 1.89948 A3 1.78828 0.00000 0.00000 0.00000 0.00000 1.78828 A4 1.78391 -0.00000 0.00000 -0.00000 -0.00000 1.78391 A5 1.91521 0.00000 0.00000 -0.00000 -0.00000 1.91521 A6 2.10281 -0.00000 0.00000 -0.00000 -0.00000 2.10281 A7 2.25650 -0.00000 0.00000 -0.00000 -0.00000 2.25650 A8 1.95894 0.00000 0.00000 0.00000 0.00000 1.95894 A9 2.01197 0.00000 0.00000 -0.00000 -0.00000 2.01197 A10 2.15007 -0.00000 0.00000 -0.00000 -0.00000 2.15007 A11 2.12112 -0.00000 0.00000 0.00000 0.00000 2.12112 A12 1.92524 -0.00000 0.00000 -0.00000 -0.00000 1.92524 A13 2.21875 0.00000 0.00000 0.00000 0.00000 2.21875 A14 2.13919 0.00000 0.00000 -0.00000 -0.00000 2.13919 A15 1.93450 -0.00000 0.00000 0.00000 0.00000 1.93450 A16 1.87756 0.00000 0.00000 0.00000 0.00000 1.87756 A17 1.91910 0.00000 0.00000 0.00000 0.00000 1.91910 A18 1.92570 -0.00000 0.00000 0.00000 0.00000 1.92570 A19 1.88581 -0.00000 0.00000 -0.00000 -0.00000 1.88581 A20 1.92151 -0.00000 0.00000 -0.00000 -0.00000 1.92151 A21 1.83263 -0.00000 0.00000 -0.00000 -0.00000 1.83263 A22 1.94308 0.00000 0.00000 -0.00000 -0.00000 1.94308 A23 1.95931 -0.00000 0.00000 0.00000 0.00000 1.95931 A24 1.91532 0.00000 0.00000 -0.00000 -0.00000 1.91532 A25 1.97051 0.00000 0.00000 0.00000 0.00000 1.97051 A26 1.84494 -0.00000 0.00000 -0.00000 -0.00000 1.84494 A27 2.09276 -0.00000 0.00000 -0.00000 -0.00000 2.09276 A28 2.11351 -0.00000 0.00000 -0.00000 -0.00000 2.11351 A29 2.07288 0.00000 0.00000 0.00000 0.00000 2.07288 A30 2.07531 -0.00000 0.00000 0.00000 0.00000 2.07531 A31 2.13493 0.00000 0.00000 -0.00000 -0.00000 2.13493 A32 2.07045 0.00000 0.00000 0.00000 0.00000 2.07045 A33 2.06678 0.00000 0.00000 0.00000 0.00000 2.06678 A34 2.08972 0.00000 0.00000 0.00000 0.00000 2.08972 A35 2.12474 -0.00000 0.00000 -0.00000 -0.00000 2.12474 A36 2.05626 -0.00000 0.00000 -0.00000 -0.00000 2.05626 A37 2.07205 0.00000 0.00000 0.00000 0.00000 2.07205 A38 2.15264 0.00000 0.00000 0.00000 0.00000 2.15264 A39 2.11737 0.00000 0.00000 0.00000 0.00000 2.11738 A40 2.05698 0.00000 0.00000 0.00000 0.00000 2.05698 A41 2.11133 0.00000 0.00000 0.00000 0.00000 2.11133 A42 2.11337 -0.00000 0.00000 -0.00000 -0.00000 2.11337 A43 2.22921 0.00000 0.00000 0.00000 0.00000 2.22921 A44 2.04357 0.00000 0.00000 0.00000 0.00000 2.04357 A45 2.01020 -0.00000 0.00000 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2.09527 -0.00000 0.00000 -0.00000 -0.00000 2.09527 A65 2.09238 -0.00000 0.00000 -0.00000 -0.00000 2.09238 A66 2.09554 0.00000 0.00000 0.00000 0.00000 2.09554 A67 2.09022 0.00000 0.00000 0.00000 0.00000 2.09022 A68 2.09117 -0.00000 0.00000 -0.00000 -0.00000 2.09117 A69 2.10179 0.00000 0.00000 0.00000 0.00000 2.10179 A70 2.10512 0.00000 0.00000 -0.00000 -0.00000 2.10512 A71 2.07568 -0.00000 0.00000 -0.00000 -0.00000 2.07568 A72 2.10239 -0.00000 0.00000 0.00000 0.00000 2.10239 A73 3.14039 -0.00000 0.00000 0.00000 0.00000 3.14039 A74 3.14133 -0.00000 0.00000 0.00000 0.00000 3.14133 D1 -0.00331 -0.00000 0.00000 0.00000 0.00000 -0.00331 D2 3.08612 -0.00000 0.00000 0.00000 0.00000 3.08612 D3 -0.00231 0.00000 0.00000 -0.00000 -0.00000 -0.00231 D4 3.13036 0.00000 0.00000 -0.00000 -0.00000 3.13036 D5 -2.86311 -0.00000 0.00000 -0.00000 -0.00000 -2.86312 D6 -0.79163 -0.00000 0.00000 -0.00000 -0.00000 -0.79163 D7 1.27286 -0.00000 0.00000 -0.00000 -0.00000 1.27285 D8 0.00408 -0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 -3.04876 D83 -3.13844 -0.00000 0.00000 0.00000 0.00000 -3.13844 D84 0.01038 -0.00000 0.00000 0.00000 0.00000 0.01038 D85 0.00331 -0.00000 0.00000 0.00000 0.00000 0.00331 D86 -3.13106 -0.00000 0.00000 0.00000 0.00000 -3.13106 D87 3.13867 -0.00000 0.00000 -0.00000 -0.00000 3.13867 D88 -0.00176 -0.00000 0.00000 -0.00000 -0.00000 -0.00176 D89 -0.00307 -0.00000 0.00000 -0.00000 -0.00000 -0.00307 D90 3.13968 -0.00000 0.00000 -0.00000 -0.00000 3.13968 D91 -0.00119 0.00000 0.00000 0.00000 0.00000 -0.00119 D92 -3.14033 -0.00000 0.00000 0.00000 0.00000 -3.14033 D93 3.13330 0.00000 0.00000 -0.00000 -0.00000 3.13330 D94 -0.00583 0.00000 0.00000 -0.00000 -0.00000 -0.00583 D95 -0.00119 -0.00000 0.00000 -0.00000 -0.00000 -0.00119 D96 3.14154 -0.00000 0.00000 -0.00000 -0.00000 3.14154 D97 3.13796 0.00000 0.00000 -0.00000 -0.00000 3.13796 D98 -0.00250 0.00000 0.00000 -0.00000 -0.00000 -0.00250 D99 0.00142 -0.00000 0.00000 0.00000 0.00000 0.00142 D100 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D101 -3.14131 -0.00000 0.00000 0.00000 0.00000 -3.14131 D102 -0.00054 0.00000 0.00000 0.00000 0.00000 -0.00054 D103 0.00073 0.00000 0.00000 0.00000 0.00000 0.00073 D104 3.14114 0.00000 0.00000 0.00000 0.00000 3.14114 D105 -3.14003 -0.00000 0.00000 -0.00000 -0.00000 -3.14003 D106 0.00038 -0.00000 0.00000 0.00000 0.00000 0.00038 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=-3.269601D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230412 5.330083 7.763595 2 9 0 -0.203578 7.355448 1.467813 3 9 0 3.054945 10.102379 4.835543 4 8 0 2.795735 5.892481 5.092399 5 1 0 1.848574 5.713666 5.056487 6 7 0 4.825370 6.250004 1.486283 7 7 0 4.794783 8.246437 2.543005 8 7 0 4.713261 7.233233 3.433531 9 7 0 1.924306 7.702738 8.770838 10 7 0 -0.168174 9.200033 15.905343 11 6 0 4.864258 7.603931 1.395709 12 6 0 4.719663 6.055145 2.783237 13 6 0 4.478085 7.503260 4.826040 14 6 0 2.992690 7.285279 5.184377 15 6 0 2.086297 8.055943 4.170264 16 6 0 1.291248 7.347102 3.270548 17 6 0 0.557318 8.048046 2.330700 18 6 0 0.529611 9.442656 2.312420 19 6 0 1.357730 10.111263 3.179560 20 6 0 2.141009 9.441476 4.067298 21 6 0 2.641612 7.810410 6.510102 22 6 0 2.259314 7.094468 7.629692 23 6 0 1.765541 5.490817 9.380486 24 6 0 1.654977 6.829082 9.751420 25 6 0 1.266451 7.316553 11.080809 26 6 0 1.070495 6.442320 12.152852 27 6 0 0.701273 6.922708 13.394996 28 6 0 0.523252 8.296110 13.582260 29 6 0 0.719677 9.179043 12.516702 30 6 0 1.088471 8.688655 11.278687 31 6 0 0.141666 8.795876 14.864535 32 1 0 4.952245 8.129947 0.460010 33 1 0 4.647772 5.110987 3.294407 34 1 0 1.281006 6.268631 3.235134 35 1 0 -0.185307 9.941280 1.667080 36 1 0 2.660968 8.883475 6.635187 37 1 0 1.585614 4.618595 9.986063 38 1 0 1.211476 5.378272 12.027277 39 1 0 0.551872 6.243781 14.221582 40 1 0 0.581566 10.239926 12.665825 41 1 0 1.242789 9.360570 10.447612 42 1 0 4.763428 8.531811 5.012637 43 1 0 5.075295 6.832083 5.440656 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.047218 0.000000 3 F 5.659342 5.431870 0.000000 4 O 2.787682 4.926842 4.225684 0.000000 5 H 2.760683 4.448074 4.556857 0.964561 0.000000 6 N 6.854540 5.149046 5.403030 4.153470 4.679245 7 N 6.506588 5.189751 3.424513 4.004587 4.627383 8 N 5.341908 5.296630 3.598283 2.868164 3.626225 9 N 2.595714 7.614635 4.745858 4.191340 4.214089 10 N 9.328332 14.554931 11.564740 11.689500 11.572368 11 C 7.256549 5.074437 4.620423 4.568738 5.105756 12 C 5.614807 5.259223 4.833564 3.010014 3.677965 13 C 4.289984 5.763463 2.963247 2.344325 3.189057 14 C 3.325090 4.902439 2.839298 1.409658 1.948159 15 C 4.512550 3.610743 2.359825 2.456462 2.515585 16 C 5.013768 2.341886 3.626484 2.774625 2.483607 17 C 6.301025 1.342844 4.090558 4.157398 3.814000 18 C 7.037137 2.367988 3.630247 5.046518 4.814036 19 C 6.680916 3.600317 2.371265 4.850251 4.806522 20 C 5.529391 4.075037 1.364650 3.751648 3.867892 21 C 2.809333 5.807475 2.868469 2.389997 2.671749 22 C 1.769695 6.640986 4.181845 2.858387 2.949018 23 C 1.690052 8.364489 6.601937 4.428355 4.330534 24 C 2.555302 8.505846 6.069615 4.887230 4.829495 25 C 3.984870 9.724823 7.068443 6.342534 6.261035 26 C 4.674190 10.799404 8.418853 7.288949 7.175983 27 C 6.048752 11.969282 9.429439 8.624457 8.503459 28 C 6.750449 12.172631 9.283164 9.111495 9.006347 29 C 6.299908 11.236363 8.081228 8.380440 8.302895 30 C 4.993987 9.984993 6.883295 7.000250 6.938594 31 C 8.172999 13.478359 10.524962 10.534155 10.421677 32 H 8.281906 5.310182 5.160961 5.578155 6.049693 33 H 5.085792 5.648863 5.461336 2.696952 3.362091 34 H 4.721145 2.551192 4.517277 2.425970 1.986819 35 H 8.016628 2.593563 4.534792 6.083765 5.787701 36 H 3.753036 6.102642 2.208996 3.368145 3.633176 37 H 2.421021 9.124262 7.665421 5.199532 5.056585 38 H 4.384009 10.835768 8.799807 7.132097 7.007873 39 H 6.734829 12.824395 10.452363 9.407460 9.271538 40 H 7.131416 11.590174 8.212785 9.008862 8.943956 41 H 4.942082 9.313929 5.943863 6.566398 6.536904 42 H 4.922906 6.214560 2.327436 3.293059 4.054656 43 H 3.968049 6.627511 3.891376 2.490086 3.436593 6 7 8 9 10 6 N 0.000000 7 N 2.259058 0.000000 8 N 2.184281 1.351394 0.000000 9 N 7.974419 6.879038 6.040327 0.000000 10 N 15.541797 14.286091 13.536721 7.584295 0.000000 11 C 1.357510 1.316787 2.076760 7.940126 15.440285 12 C 1.315764 2.205701 1.345666 6.810283 14.351688 13 C 3.584025 2.421747 1.437812 4.703511 12.133331 14 C 4.255163 3.338894 2.455308 3.765424 11.340038 15 C 4.238832 3.165464 2.849661 4.616955 12.004318 16 C 4.108193 3.689564 3.427784 5.548011 12.853066 17 C 4.707682 4.247416 4.376302 6.592668 13.642740 18 C 5.415633 4.435741 4.862239 6.832544 13.612984 19 C 5.459033 3.961832 4.427996 6.114278 12.849291 20 C 4.904379 3.285439 3.448837 5.019309 12.063579 21 C 5.695825 4.534769 3.753685 2.374247 9.904368 22 C 6.711128 5.799140 4.863011 1.335828 8.877641 23 C 8.500433 7.970001 6.862314 2.299885 7.750567 24 C 8.871257 7.989276 7.030800 1.340654 6.842227 25 C 10.288749 9.284822 8.388581 2.432668 5.374177 26 C 11.309809 10.462998 9.482713 3.708863 4.818763 27 C 12.620545 11.673680 10.743522 4.846349 3.499141 28 C 13.000286 11.836959 11.030983 5.046268 2.586864 29 C 12.128732 10.814384 10.111325 4.202631 3.503085 30 C 10.761162 9.499709 8.763780 2.821340 4.821474 31 C 14.401256 13.182317 12.410043 6.442507 1.158718 32 H 2.145581 2.092183 3.114969 8.855551 16.307118 33 H 2.144345 3.227579 2.127810 6.642721 14.104940 34 H 3.952385 4.091136 3.570742 5.754522 13.085391 35 H 6.226162 5.333014 5.869398 7.741118 14.257555 36 H 6.175032 4.658856 4.145577 2.549081 9.697425 37 H 9.241417 8.880266 7.717136 3.332180 7.687862 38 H 11.177330 10.536502 9.463395 4.063947 5.616822 39 H 13.433192 12.585789 11.605094 5.807128 3.477492 40 H 12.606011 11.144357 10.552078 4.838511 3.483958 41 H 10.139819 8.737321 8.109690 2.454474 5.639452 42 H 4.200672 2.486263 2.045090 4.782474 11.975737 43 H 4.004791 3.236583 2.078591 4.666571 11.941978 11 12 13 14 15 11 C 0.000000 12 C 2.084437 0.000000 13 C 3.453467 2.515639 0.000000 14 C 4.237725 3.203301 1.543477 0.000000 15 C 3.952157 3.586315 2.540896 1.563297 0.000000 16 C 4.043190 3.696032 3.549630 2.561537 1.394291 17 C 4.429580 4.636977 4.679309 3.828358 2.392036 18 C 4.796919 5.408644 5.066556 4.355362 2.792459 19 C 4.665252 5.283158 4.387390 3.831263 2.395129 20 C 4.234388 4.445842 3.129584 2.573405 1.390431 21 C 5.580305 4.613976 2.510586 1.468524 2.417333 22 C 6.775532 5.533682 3.598683 2.560042 3.594720 23 C 8.821789 7.250448 5.670168 4.725814 5.816285 24 C 8.984307 7.651591 5.716976 4.780739 5.730665 25 C 10.335761 9.075545 7.033604 6.144004 6.998176 26 C 11.465518 10.062605 8.149812 7.277709 8.207152 27 C 12.719174 11.380226 9.382343 8.532075 9.396712 28 C 12.955133 11.800453 9.640576 8.811602 9.543922 29 C 11.972260 10.977202 8.722394 7.906701 8.531825 30 C 10.635152 9.606956 7.384531 6.537288 7.205946 31 C 14.322460 13.207097 11.011211 10.203709 10.894793 32 H 1.077018 3.123504 4.436190 5.183914 4.688830 33 H 3.141129 1.076057 2.845640 3.322474 4.000132 34 H 4.243372 3.474788 3.778440 2.786214 2.171969 35 H 5.570902 6.356617 6.137605 5.433727 3.870479 36 H 5.826135 5.203383 2.912031 2.183831 2.662874 37 H 9.667260 7.985402 6.581301 5.669855 6.774184 38 H 11.459782 9.910489 8.188047 7.323569 8.346729 39 H 13.599621 12.175459 10.260489 9.418778 10.327990 40 H 12.341208 11.502251 9.172482 8.397351 8.899918 41 H 9.906451 9.041965 6.746763 5.922046 6.466734 42 H 3.735410 3.332568 1.083584 2.172291 2.846590 43 H 4.123334 2.791413 1.088527 2.146697 3.470712 16 17 18 19 20 16 C 0.000000 17 C 1.383217 0.000000 18 C 2.426819 1.395005 0.000000 19 C 2.766458 2.370251 1.372861 0.000000 20 C 2.396520 2.732306 2.382478 1.360228 0.000000 21 C 3.540176 4.676339 4.974466 4.246738 2.979643 22 C 4.472484 5.646717 6.064589 5.451383 4.267680 23 C 6.403287 7.595967 8.191588 7.743792 6.631640 24 C 6.511708 7.599856 7.964668 7.351898 6.274557 25 C 7.810359 8.809220 9.052508 8.381436 7.380344 26 C 8.930996 9.965761 10.301878 9.698640 8.690059 27 C 10.150499 11.122309 11.366755 10.721612 9.768469 28 C 10.383729 11.254346 11.328014 10.592795 9.719234 29 C 9.443202 10.249886 10.209457 9.405231 8.572135 30 C 8.122264 8.986600 9.015254 8.227526 7.326576 31 C 11.740571 12.563002 12.574753 11.821493 10.999750 32 H 4.681332 4.777193 4.971350 4.923627 4.757697 33 H 4.033242 5.127072 6.056972 5.986680 5.063039 34 H 1.079101 2.123215 3.389754 3.843800 3.391025 35 H 3.388375 2.139210 1.084526 2.167361 3.379733 36 H 3.944283 4.863321 4.851977 3.891947 2.678764 37 H 7.254622 8.451220 9.125323 8.749276 7.655092 38 H 8.975687 10.078652 10.552848 10.035173 8.985261 39 H 11.031279 12.026989 12.331319 11.727449 10.763832 40 H 9.856130 10.565024 10.384187 9.518834 8.775195 41 H 7.454304 8.250870 8.166806 7.307621 6.443737 42 H 4.061335 5.011804 5.103530 4.177753 2.932275 43 H 4.392451 5.618052 6.104441 5.448474 4.159938 21 22 23 24 25 21 C 0.000000 22 C 1.382826 0.000000 23 C 3.793036 2.425034 0.000000 24 C 3.527406 2.222022 1.393115 0.000000 25 C 4.798575 3.597958 2.544307 1.468283 0.000000 26 C 6.015040 4.722030 3.012384 2.501616 1.397126 27 C 7.207961 5.974590 4.393093 3.767488 2.414540 28 C 7.398566 6.315926 5.202677 4.255386 2.787317 29 C 6.453390 5.531619 4.953049 3.747518 2.414461 30 C 5.091460 4.150599 3.779915 2.472142 1.397675 31 C 8.775957 7.728012 6.605692 5.683514 4.215462 32 H 6.484191 7.728417 9.833361 9.944572 11.271559 33 H 4.653199 5.332319 6.744767 7.321317 8.770741 34 H 3.867008 4.577252 6.213302 6.551026 7.915363 35 H 5.998911 7.045087 9.116417 8.856013 9.880034 36 H 1.080505 2.085884 4.455175 3.865676 4.915636 37 H 4.835817 3.483720 1.076972 2.223988 2.929046 38 H 6.196758 4.835498 2.706502 2.735154 2.157721 39 H 8.141760 6.862364 5.047390 4.641311 3.394984 40 H 6.931036 6.170200 5.894852 4.613006 3.395210 41 H 4.456870 3.756224 4.048088 2.657634 2.139977 42 H 2.695353 3.896860 6.108444 5.917585 7.108334 43 H 2.832605 3.576377 5.317493 5.502841 6.823000 26 27 28 29 30 26 C 0.000000 27 C 1.382035 0.000000 28 C 2.404001 1.397495 0.000000 29 C 2.783004 2.421319 1.397700 0.000000 30 C 2.410499 2.783389 2.404165 1.381727 0.000000 31 C 3.708796 2.445702 1.428146 2.448107 3.710288 32 H 12.435378 13.669018 13.850524 12.821040 11.501508 33 H 9.645797 10.994503 11.532415 10.818028 9.445478 34 H 8.921894 10.197388 10.571087 9.743362 8.401925 35 H 11.125250 12.142562 12.049072 10.913950 9.776225 36 H 6.239669 7.306164 7.292232 6.200661 4.906404 37 H 2.878593 4.208541 5.252177 5.286934 4.299235 38 H 1.080668 2.125146 3.377189 3.863582 3.396197 39 H 2.141969 1.080049 2.149792 3.398608 3.863415 40 H 3.863159 3.398522 2.149807 1.080178 2.141855 41 H 3.384334 3.863093 3.387746 2.141900 1.079801 42 H 8.305805 9.452739 9.564157 8.548792 7.265900 43 H 7.825849 9.078095 9.441937 8.634237 7.309188 31 32 33 34 35 31 C 0.000000 32 H 15.201166 0.000000 33 H 12.951882 4.152184 0.000000 34 H 11.955251 4.964253 3.560726 0.000000 35 H 13.251101 5.579640 7.024143 4.254083 0.000000 36 H 8.606783 6.629522 5.416629 4.505782 5.822569 37 H 6.582867 10.696237 7.375468 6.956325 10.033575 38 H 4.568867 12.464619 9.388428 8.837384 11.406389 39 H 2.663615 14.570578 11.724451 11.010644 13.108411 40 H 2.667043 13.135325 11.430814 10.256624 11.029491 41 H 4.586999 10.725050 8.990062 7.847381 8.914843 42 H 10.885325 4.574227 3.829847 4.517606 6.137535 43 H 10.816962 5.148439 2.784122 4.424753 7.181986 36 37 38 39 40 36 H 0.000000 37 H 5.529373 0.000000 38 H 6.592580 2.209896 0.000000 39 H 8.304797 4.652899 2.449318 0.000000 40 H 6.521692 6.307820 4.943704 4.288407 0.000000 41 H 4.095539 4.776703 4.284276 4.943136 2.476075 42 H 2.678932 7.081436 8.471502 10.381568 8.886896 43 H 3.385866 6.143137 7.773431 9.895055 9.165700 41 42 43 41 H 0.000000 42 H 6.528453 0.000000 43 H 6.793450 1.780319 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3366379 0.0584630 0.0557306 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.4822015079 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.4469555276 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-47478.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= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1775. Iteration 1 A*A^-1 deviation from orthogonality is 2.40D-15 for 1217 919. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1775. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3154 1081. Error on total polarization charges = 0.00602 SCF Done: E(RPW6B95D3) = -1756.79213802 A.U. after 1 cycles NFock= 1 Conv=0.84D-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 -0.000000588 -0.000000098 -0.000000111 2 9 -0.000000976 0.000001101 0.000000349 3 9 0.000000463 -0.000000110 0.000000085 4 8 -0.000000840 -0.000000062 -0.000000191 5 1 -0.000000906 0.000000216 -0.000000090 6 7 -0.000001292 -0.000000479 -0.000000532 7 7 -0.000000560 -0.000000542 -0.000000402 8 7 -0.000000740 -0.000000563 -0.000000459 9 7 0.000000305 -0.000000034 0.000000157 10 7 0.000002044 0.000000122 0.000000514 11 6 -0.000000888 -0.000000503 -0.000000452 12 6 -0.000001177 -0.000000519 -0.000000536 13 6 -0.000000396 -0.000000578 -0.000000387 14 6 -0.000000395 -0.000000128 -0.000000290 15 6 -0.000000319 0.000000169 0.000000060 16 6 -0.000000639 0.000000523 0.000000153 17 6 -0.000000614 0.000000845 0.000000325 18 6 -0.000000195 0.000000845 0.000000384 19 6 0.000000148 0.000000515 0.000000321 20 6 0.000000059 0.000000148 0.000000088 21 6 0.000000002 -0.000000114 -0.000000071 22 6 -0.000000038 -0.000000130 -0.000000056 23 6 -0.000000231 -0.000000022 -0.000000086 24 6 0.000000241 -0.000000051 0.000000008 25 6 0.000000612 -0.000000022 0.000000125 26 6 0.000000476 -0.000000005 0.000000015 27 6 0.000000839 -0.000000095 0.000000163 28 6 0.000001358 0.000000050 0.000000297 29 6 0.000001527 0.000000159 0.000000293 30 6 0.000001157 -0.000000002 0.000000231 31 6 0.000001669 0.000000166 0.000000556 32 1 -0.000000907 -0.000000450 -0.000000430 33 1 -0.000001394 -0.000000538 -0.000000584 34 1 -0.000001032 0.000000541 0.000000053 35 1 -0.000000125 0.000001084 0.000000556 36 1 0.000000357 -0.000000108 0.000000009 37 1 -0.000000406 0.000000012 -0.000000133 38 1 0.000000115 -0.000000025 0.000000011 39 1 0.000000763 0.000000008 0.000000198 40 1 0.000001839 0.000000142 0.000000473 41 1 0.000001188 0.000000063 0.000000291 42 1 -0.000000024 -0.000000701 -0.000000376 43 1 -0.000000481 -0.000000828 -0.000000529 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002044 RMS 0.000000594 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000316 RMS 0.000000073 Search for a local minimum. Step number 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 Trust test= 0.00D+00 RLast= 6.44D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 ITU= -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 0 -1 0 0 -1 Eigenvalues --- 0.00118 0.00374 0.00562 0.00670 0.01092 Eigenvalues --- 0.01192 0.01448 0.01524 0.01620 0.01842 Eigenvalues --- 0.01854 0.01887 0.01987 0.02093 0.02122 Eigenvalues --- 0.02124 0.02156 0.02182 0.02189 0.02216 Eigenvalues --- 0.02229 0.02235 0.02254 0.02260 0.02309 Eigenvalues --- 0.02316 0.02379 0.02430 0.02508 0.02523 Eigenvalues --- 0.02589 0.03442 0.04340 0.05220 0.05444 Eigenvalues --- 0.05612 0.06220 0.06337 0.07063 0.07480 Eigenvalues --- 0.08066 0.08121 0.09301 0.12795 0.13340 Eigenvalues --- 0.15384 0.15740 0.15838 0.15917 0.15987 Eigenvalues --- 0.16002 0.16007 0.16011 0.16043 0.16127 Eigenvalues --- 0.16250 0.16658 0.19948 0.21680 0.22053 Eigenvalues --- 0.22840 0.23067 0.23343 0.23425 0.23656 Eigenvalues --- 0.23944 0.24360 0.24790 0.24909 0.24939 Eigenvalues --- 0.25208 0.25849 0.25875 0.26305 0.26692 Eigenvalues --- 0.27597 0.31336 0.33003 0.34352 0.34673 Eigenvalues --- 0.34937 0.35396 0.35500 0.35800 0.35862 Eigenvalues --- 0.35884 0.35951 0.35999 0.36098 0.36286 Eigenvalues --- 0.36454 0.36566 0.37041 0.38380 0.39857 Eigenvalues --- 0.40607 0.41202 0.41747 0.42306 0.43012 Eigenvalues --- 0.43751 0.44637 0.45067 0.46122 0.46270 Eigenvalues --- 0.46810 0.47257 0.47452 0.47828 0.49460 Eigenvalues --- 0.49959 0.51695 0.52344 0.52817 0.53536 Eigenvalues --- 0.53623 0.54434 0.54755 0.56347 0.57064 Eigenvalues --- 0.60987 0.67491 1.28703 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 213 212 211 210 209 208 207 206 205 204 RFO step: Lambda=-1.48442597D-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: 0.01219 0.98781 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000156 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34424 0.00000 -0.00000 0.00000 -0.00000 3.34424 R2 3.19374 -0.00000 -0.00000 0.00000 -0.00000 3.19374 R3 2.53761 0.00000 0.00000 -0.00000 0.00000 2.53761 R4 2.57882 0.00000 0.00000 -0.00000 0.00000 2.57882 R5 1.82276 0.00000 -0.00000 0.00000 0.00000 1.82276 R6 2.66387 -0.00000 0.00000 -0.00000 0.00000 2.66387 R7 2.56532 -0.00000 -0.00000 0.00000 0.00000 2.56532 R8 2.48643 -0.00000 0.00000 -0.00000 0.00000 2.48643 R9 2.55376 -0.00000 -0.00000 0.00000 -0.00000 2.55376 R10 2.48837 0.00000 0.00000 -0.00000 -0.00000 2.48837 R11 2.54294 -0.00000 -0.00000 0.00000 -0.00000 2.54294 R12 2.71707 0.00000 0.00000 -0.00000 0.00000 2.71707 R13 2.52435 0.00000 0.00000 -0.00000 -0.00000 2.52435 R14 2.53347 -0.00000 -0.00000 0.00000 -0.00000 2.53347 R15 2.18966 0.00000 -0.00000 0.00000 0.00000 2.18966 R16 2.03527 -0.00000 0.00000 -0.00000 0.00000 2.03527 R17 2.03345 -0.00000 -0.00000 0.00000 -0.00000 2.03345 R18 2.91675 -0.00000 0.00000 -0.00000 0.00000 2.91675 R19 2.04768 -0.00000 -0.00000 0.00000 0.00000 2.04768 R20 2.05702 0.00000 -0.00000 0.00000 0.00000 2.05702 R21 2.95420 -0.00000 -0.00000 0.00000 -0.00000 2.95420 R22 2.77511 0.00000 -0.00000 0.00000 0.00000 2.77511 R23 2.63483 -0.00000 -0.00000 0.00000 -0.00000 2.63483 R24 2.62753 -0.00000 0.00000 -0.00000 -0.00000 2.62753 R25 2.61390 -0.00000 0.00000 -0.00000 0.00000 2.61390 R26 2.03921 -0.00000 -0.00000 0.00000 -0.00000 2.03921 R27 2.63618 -0.00000 0.00000 -0.00000 -0.00000 2.63618 R28 2.59433 0.00000 0.00000 -0.00000 0.00000 2.59433 R29 2.04946 -0.00000 0.00000 -0.00000 0.00000 2.04946 R30 2.57046 0.00000 0.00000 -0.00000 0.00000 2.57046 R31 2.61316 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000010 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-3.138906D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230412 5.330083 7.763595 2 9 0 -0.203578 7.355446 1.467813 3 9 0 3.054944 10.102379 4.835542 4 8 0 2.795736 5.892481 5.092399 5 1 0 1.848575 5.713665 5.056487 6 7 0 4.825371 6.250004 1.486283 7 7 0 4.794783 8.246438 2.543005 8 7 0 4.713261 7.233234 3.433531 9 7 0 1.924305 7.702738 8.770838 10 7 0 -0.168173 9.200033 15.905343 11 6 0 4.864259 7.603931 1.395709 12 6 0 4.719664 6.055145 2.783237 13 6 0 4.478085 7.503261 4.826040 14 6 0 2.992690 7.285279 5.184377 15 6 0 2.086296 8.055943 4.170264 16 6 0 1.291248 7.347101 3.270548 17 6 0 0.557318 8.048045 2.330699 18 6 0 0.529611 9.442655 2.312419 19 6 0 1.357729 10.111263 3.179559 20 6 0 2.141008 9.441476 4.067298 21 6 0 2.641611 7.810410 6.510102 22 6 0 2.259314 7.094468 7.629692 23 6 0 1.765541 5.490817 9.380486 24 6 0 1.654977 6.829082 9.751420 25 6 0 1.266451 7.316553 11.080809 26 6 0 1.070493 6.442320 12.152852 27 6 0 0.701271 6.922708 13.394996 28 6 0 0.523252 8.296110 13.582260 29 6 0 0.719680 9.179043 12.516703 30 6 0 1.088474 8.688655 11.278688 31 6 0 0.141667 8.795876 14.864535 32 1 0 4.952246 8.129947 0.460010 33 1 0 4.647773 5.110987 3.294408 34 1 0 1.281007 6.268630 3.235133 35 1 0 -0.185307 9.941279 1.667079 36 1 0 2.660967 8.883475 6.635187 37 1 0 1.585615 4.618595 9.986064 38 1 0 1.211471 5.378271 12.027276 39 1 0 0.551867 6.243780 14.221580 40 1 0 0.581571 10.239926 12.665826 41 1 0 1.242793 9.360571 10.447613 42 1 0 4.763428 8.531811 5.012637 43 1 0 5.075295 6.832084 5.440657 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.047218 0.000000 3 F 5.659342 5.431870 0.000000 4 O 2.787682 4.926842 4.225684 0.000000 5 H 2.760683 4.448074 4.556857 0.964561 0.000000 6 N 6.854540 5.149045 5.403031 4.153470 4.679245 7 N 6.506588 5.189751 3.424513 4.004587 4.627383 8 N 5.341908 5.296630 3.598283 2.868164 3.626225 9 N 2.595714 7.614636 4.745858 4.191340 4.214089 10 N 9.328333 14.554932 11.564740 11.689500 11.572368 11 C 7.256549 5.074437 4.620423 4.568738 5.105756 12 C 5.614806 5.259223 4.833564 3.010014 3.677965 13 C 4.289984 5.763463 2.963247 2.344325 3.189057 14 C 3.325090 4.902439 2.839298 1.409658 1.948159 15 C 4.512550 3.610743 2.359825 2.456462 2.515585 16 C 5.013768 2.341886 3.626484 2.774625 2.483607 17 C 6.301025 1.342844 4.090558 4.157398 3.814000 18 C 7.037137 2.367988 3.630247 5.046518 4.814036 19 C 6.680916 3.600317 2.371265 4.850251 4.806522 20 C 5.529391 4.075037 1.364650 3.751648 3.867892 21 C 2.809333 5.807475 2.868469 2.389997 2.671749 22 C 1.769695 6.640986 4.181845 2.858387 2.949018 23 C 1.690052 8.364489 6.601937 4.428355 4.330534 24 C 2.555302 8.505847 6.069615 4.887230 4.829495 25 C 3.984870 9.724823 7.068443 6.342534 6.261035 26 C 4.674190 10.799403 8.418853 7.288948 7.175983 27 C 6.048752 11.969282 9.429439 8.624457 8.503459 28 C 6.750450 12.172632 9.283164 9.111495 9.006348 29 C 6.299908 11.236365 8.081227 8.380440 8.302895 30 C 4.993987 9.984995 6.883295 7.000250 6.938595 31 C 8.172999 13.478360 10.524962 10.534155 10.421677 32 H 8.281906 5.310182 5.160961 5.578155 6.049694 33 H 5.085791 5.648863 5.461336 2.696952 3.362091 34 H 4.721145 2.551192 4.517277 2.425970 1.986819 35 H 8.016629 2.593563 4.534792 6.083765 5.787701 36 H 3.753036 6.102642 2.208996 3.368145 3.633176 37 H 2.421021 9.124263 7.665421 5.199531 5.056585 38 H 4.384009 10.835767 8.799807 7.132097 7.007872 39 H 6.734829 12.824394 10.452363 9.407460 9.271537 40 H 7.131416 11.590176 8.212785 9.008862 8.943957 41 H 4.942082 9.313932 5.943863 6.566399 6.536905 42 H 4.922906 6.214560 2.327436 3.293059 4.054656 43 H 3.968049 6.627511 3.891376 2.490086 3.436593 6 7 8 9 10 6 N 0.000000 7 N 2.259058 0.000000 8 N 2.184281 1.351394 0.000000 9 N 7.974419 6.879038 6.040327 0.000000 10 N 15.541797 14.286090 13.536720 7.584295 0.000000 11 C 1.357510 1.316787 2.076760 7.940126 15.440285 12 C 1.315764 2.205701 1.345666 6.810283 14.351687 13 C 3.584025 2.421747 1.437812 4.703510 12.133331 14 C 4.255163 3.338894 2.455308 3.765424 11.340038 15 C 4.238832 3.165464 2.849661 4.616955 12.004318 16 C 4.108193 3.689564 3.427784 5.548011 12.853067 17 C 4.707681 4.247416 4.376302 6.592668 13.642741 18 C 5.415633 4.435741 4.862239 6.832544 13.612985 19 C 5.459033 3.961832 4.427996 6.114278 12.849291 20 C 4.904379 3.285439 3.448837 5.019309 12.063579 21 C 5.695825 4.534769 3.753685 2.374247 9.904368 22 C 6.711128 5.799140 4.863011 1.335828 8.877641 23 C 8.500433 7.970001 6.862313 2.299885 7.750567 24 C 8.871257 7.989276 7.030800 1.340654 6.842227 25 C 10.288749 9.284821 8.388581 2.432668 5.374177 26 C 11.309809 10.462999 9.482713 3.708863 4.818763 27 C 12.620545 11.673680 10.743522 4.846349 3.499141 28 C 13.000286 11.836959 11.030982 5.046268 2.586864 29 C 12.128732 10.814383 10.111324 4.202631 3.503085 30 C 10.761162 9.499708 8.763779 2.821340 4.821474 31 C 14.401255 13.182317 12.410043 6.442507 1.158718 32 H 2.145581 2.092183 3.114969 8.855551 16.307118 33 H 2.144345 3.227579 2.127810 6.642721 14.104940 34 H 3.952384 4.091136 3.570742 5.754522 13.085391 35 H 6.226162 5.333013 5.869398 7.741119 14.257556 36 H 6.175032 4.658857 4.145577 2.549081 9.697425 37 H 9.241416 8.880266 7.717136 3.332180 7.687862 38 H 11.177330 10.536503 9.463396 4.063947 5.616822 39 H 13.433193 12.585790 11.605095 5.807128 3.477492 40 H 12.606010 11.144356 10.552077 4.838511 3.483958 41 H 10.139818 8.737320 8.109689 2.454474 5.639452 42 H 4.200672 2.486263 2.045090 4.782474 11.975737 43 H 4.004791 3.236583 2.078591 4.666571 11.941977 11 12 13 14 15 11 C 0.000000 12 C 2.084437 0.000000 13 C 3.453467 2.515639 0.000000 14 C 4.237725 3.203301 1.543477 0.000000 15 C 3.952157 3.586315 2.540896 1.563297 0.000000 16 C 4.043190 3.696032 3.549630 2.561537 1.394291 17 C 4.429580 4.636977 4.679308 3.828358 2.392036 18 C 4.796919 5.408644 5.066556 4.355362 2.792459 19 C 4.665252 5.283158 4.387390 3.831263 2.395129 20 C 4.234389 4.445842 3.129584 2.573405 1.390431 21 C 5.580305 4.613976 2.510586 1.468524 2.417333 22 C 6.775532 5.533682 3.598683 2.560042 3.594720 23 C 8.821789 7.250448 5.670168 4.725814 5.816285 24 C 8.984307 7.651591 5.716976 4.780739 5.730665 25 C 10.335761 9.075545 7.033604 6.144004 6.998176 26 C 11.465518 10.062605 8.149813 7.277709 8.207152 27 C 12.719175 11.380227 9.382343 8.532075 9.396712 28 C 12.955132 11.800452 9.640575 8.811602 9.543922 29 C 11.972260 10.977202 8.722394 7.906701 8.531825 30 C 10.635151 9.606955 7.384530 6.537287 7.205947 31 C 14.322460 13.207097 11.011210 10.203709 10.894793 32 H 1.077018 3.123504 4.436190 5.183914 4.688830 33 H 3.141129 1.076057 2.845640 3.322474 4.000132 34 H 4.243372 3.474787 3.778440 2.786214 2.171969 35 H 5.570902 6.356617 6.137605 5.433727 3.870479 36 H 5.826135 5.203383 2.912031 2.183832 2.662874 37 H 9.667260 7.985402 6.581301 5.669855 6.774184 38 H 11.459782 9.910490 8.188049 7.323570 8.346728 39 H 13.599621 12.175459 10.260490 9.418778 10.327989 40 H 12.341208 11.502250 9.172480 8.397351 8.899919 41 H 9.906450 9.041964 6.746762 5.922046 6.466735 42 H 3.735410 3.332568 1.083584 2.172291 2.846590 43 H 4.123334 2.791413 1.088527 2.146697 3.470712 16 17 18 19 20 16 C 0.000000 17 C 1.383217 0.000000 18 C 2.426819 1.395005 0.000000 19 C 2.766458 2.370251 1.372861 0.000000 20 C 2.396520 2.732306 2.382478 1.360228 0.000000 21 C 3.540176 4.676340 4.974466 4.246738 2.979643 22 C 4.472484 5.646718 6.064590 5.451384 4.267680 23 C 6.403288 7.595967 8.191589 7.743792 6.631640 24 C 6.511708 7.599856 7.964669 7.351898 6.274557 25 C 7.810360 8.809220 9.052508 8.381436 7.380344 26 C 8.930996 9.965760 10.301878 9.698640 8.690059 27 C 10.150499 11.122309 11.366755 10.721612 9.768469 28 C 10.383730 11.254346 11.328015 10.592795 9.719234 29 C 9.443203 10.249888 10.209458 9.405232 8.572135 30 C 8.122265 8.986602 9.015255 8.227527 7.326576 31 C 11.740571 12.563003 12.574754 11.821493 10.999750 32 H 4.681332 4.777193 4.971350 4.923627 4.757698 33 H 4.033242 5.127072 6.056972 5.986680 5.063039 34 H 1.079101 2.123215 3.389754 3.843800 3.391025 35 H 3.388375 2.139210 1.084526 2.167361 3.379733 36 H 3.944283 4.863321 4.851977 3.891947 2.678764 37 H 7.254623 8.451220 9.125324 8.749276 7.655092 38 H 8.975686 10.078651 10.552847 10.035172 8.985261 39 H 11.031279 12.026989 12.331319 11.727449 10.763832 40 H 9.856132 10.565026 10.384189 9.518836 8.775196 41 H 7.454306 8.250872 8.166808 7.307623 6.443738 42 H 4.061335 5.011803 5.103530 4.177753 2.932275 43 H 4.392451 5.618052 6.104441 5.448474 4.159938 21 22 23 24 25 21 C 0.000000 22 C 1.382826 0.000000 23 C 3.793036 2.425034 0.000000 24 C 3.527406 2.222022 1.393115 0.000000 25 C 4.798575 3.597958 2.544307 1.468283 0.000000 26 C 6.015040 4.722030 3.012384 2.501616 1.397126 27 C 7.207961 5.974590 4.393093 3.767488 2.414540 28 C 7.398565 6.315926 5.202677 4.255386 2.787317 29 C 6.453390 5.531618 4.953049 3.747518 2.414461 30 C 5.091460 4.150599 3.779915 2.472142 1.397675 31 C 8.775957 7.728012 6.605692 5.683514 4.215462 32 H 6.484192 7.728417 9.833361 9.944572 11.271559 33 H 4.653199 5.332319 6.744767 7.321317 8.770741 34 H 3.867008 4.577252 6.213303 6.551026 7.915363 35 H 5.998911 7.045087 9.116417 8.856013 9.880035 36 H 1.080505 2.085884 4.455175 3.865676 4.915636 37 H 4.835817 3.483720 1.076972 2.223988 2.929047 38 H 6.196758 4.835499 2.706502 2.735154 2.157721 39 H 8.141760 6.862364 5.047390 4.641311 3.394984 40 H 6.931036 6.170200 5.894852 4.613006 3.395210 41 H 4.456870 3.756223 4.048088 2.657633 2.139977 42 H 2.695353 3.896860 6.108443 5.917585 7.108334 43 H 2.832605 3.576377 5.317493 5.502841 6.822999 26 27 28 29 30 26 C 0.000000 27 C 1.382035 0.000000 28 C 2.404001 1.397495 0.000000 29 C 2.783004 2.421319 1.397700 0.000000 30 C 2.410499 2.783389 2.404165 1.381727 0.000000 31 C 3.708796 2.445702 1.428146 2.448107 3.710288 32 H 12.435378 13.669018 13.850524 12.821040 11.501507 33 H 9.645797 10.994503 11.532414 10.818028 9.445478 34 H 8.921893 10.197388 10.571088 9.743364 8.401926 35 H 11.125249 12.142562 12.049073 10.913952 9.776227 36 H 6.239669 7.306164 7.292232 6.200660 4.906403 37 H 2.878592 4.208541 5.252177 5.286934 4.299235 38 H 1.080668 2.125146 3.377189 3.863582 3.396197 39 H 2.141969 1.080049 2.149792 3.398608 3.863415 40 H 3.863159 3.398522 2.149807 1.080178 2.141855 41 H 3.384334 3.863093 3.387746 2.141900 1.079801 42 H 8.305806 9.452739 9.564156 8.548790 7.265899 43 H 7.825849 9.078095 9.441937 8.634236 7.309187 31 32 33 34 35 31 C 0.000000 32 H 15.201166 0.000000 33 H 12.951882 4.152184 0.000000 34 H 11.955252 4.964253 3.560726 0.000000 35 H 13.251102 5.579640 7.024143 4.254083 0.000000 36 H 8.606783 6.629522 5.416629 4.505782 5.822570 37 H 6.582868 10.696237 7.375467 6.956325 10.033575 38 H 4.568867 12.464619 9.388429 8.837383 11.406388 39 H 2.663615 14.570579 11.724452 11.010644 13.108410 40 H 2.667043 13.135324 11.430813 10.256626 11.029493 41 H 4.586999 10.725049 8.990061 7.847383 8.914845 42 H 10.885325 4.574227 3.829847 4.517606 6.137534 43 H 10.816961 5.148439 2.784122 4.424753 7.181986 36 37 38 39 40 36 H 0.000000 37 H 5.529373 0.000000 38 H 6.592580 2.209896 0.000000 39 H 8.304797 4.652899 2.449318 0.000000 40 H 6.521691 6.307820 4.943704 4.288407 0.000000 41 H 4.095538 4.776703 4.284276 4.943136 2.476075 42 H 2.678932 7.081436 8.471503 10.381569 8.886894 43 H 3.385866 6.143136 7.773433 9.895056 9.165698 41 42 43 41 H 0.000000 42 H 6.528451 0.000000 43 H 6.793447 1.780319 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3366379 0.0584630 0.0557306 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.4821921375 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.4469461573 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-47478.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= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2503. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 1691 217. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2670. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 2428 2205. Error on total polarization charges = 0.00602 SCF Done: E(RPW6B95D3) = -1756.79213802 A.U. after 1 cycles NFock= 1 Conv=0.75D-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 -0.000000573 -0.000000041 -0.000000185 2 9 -0.000001007 0.000001108 0.000000375 3 9 0.000000448 -0.000000161 0.000000023 4 8 -0.000000891 -0.000000083 -0.000000224 5 1 -0.000000870 0.000000233 -0.000000082 6 7 -0.000001348 -0.000000479 -0.000000559 7 7 -0.000000506 -0.000000535 -0.000000386 8 7 -0.000000701 -0.000000569 -0.000000459 9 7 0.000000386 -0.000000083 -0.000000032 10 7 0.000002006 0.000000134 0.000000516 11 6 -0.000000926 -0.000000491 -0.000000455 12 6 -0.000001185 -0.000000527 -0.000000526 13 6 -0.000000354 -0.000000590 -0.000000378 14 6 -0.000000403 -0.000000159 -0.000000065 15 6 -0.000000258 0.000000203 0.000000096 16 6 -0.000000710 0.000000475 0.000000107 17 6 -0.000000648 0.000000806 0.000000277 18 6 -0.000000207 0.000000799 0.000000379 19 6 0.000000198 0.000000622 0.000000331 20 6 0.000000136 0.000000214 0.000000135 21 6 -0.000000030 -0.000000132 0.000000026 22 6 -0.000000018 -0.000000037 -0.000000092 23 6 -0.000000243 -0.000000088 -0.000000106 24 6 0.000000243 0.000000051 0.000000013 25 6 0.000000616 0.000000027 0.000000132 26 6 0.000000552 -0.000000027 0.000000190 27 6 0.000000898 0.000000170 0.000000260 28 6 0.000001332 0.000000088 0.000000363 29 6 0.000001379 -0.000000010 0.000000443 30 6 0.000001025 0.000000099 0.000000284 31 6 0.000001793 0.000000021 0.000000214 32 1 -0.000000915 -0.000000446 -0.000000433 33 1 -0.000001396 -0.000000539 -0.000000588 34 1 -0.000001038 0.000000523 0.000000063 35 1 -0.000000153 0.000001109 0.000000538 36 1 0.000000370 -0.000000192 -0.000000011 37 1 -0.000000433 -0.000000050 -0.000000084 38 1 0.000000192 -0.000000058 0.000000004 39 1 0.000000838 0.000000025 0.000000149 40 1 0.000001791 0.000000072 0.000000418 41 1 0.000001134 0.000000038 0.000000264 42 1 -0.000000022 -0.000000708 -0.000000381 43 1 -0.000000502 -0.000000811 -0.000000557 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002006 RMS 0.000000593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000215 RMS 0.000000053 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=-3.14D-12 R= 2.32D+00 Trust test= 2.32D+00 RLast= 5.34D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 ITU= -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 0 -1 0 0 Eigenvalues --- 0.00118 0.00374 0.00562 0.00670 0.01092 Eigenvalues --- 0.01192 0.01448 0.01524 0.01620 0.01842 Eigenvalues --- 0.01854 0.01887 0.01987 0.02093 0.02122 Eigenvalues --- 0.02124 0.02156 0.02182 0.02189 0.02216 Eigenvalues --- 0.02229 0.02235 0.02254 0.02260 0.02309 Eigenvalues --- 0.02316 0.02379 0.02430 0.02508 0.02523 Eigenvalues --- 0.02589 0.03442 0.04340 0.05220 0.05444 Eigenvalues --- 0.05612 0.06220 0.06337 0.07063 0.07480 Eigenvalues --- 0.08066 0.08121 0.09301 0.12795 0.13340 Eigenvalues --- 0.15384 0.15740 0.15838 0.15917 0.15987 Eigenvalues --- 0.16002 0.16007 0.16011 0.16043 0.16127 Eigenvalues --- 0.16250 0.16658 0.19948 0.21680 0.22053 Eigenvalues --- 0.22840 0.23067 0.23343 0.23425 0.23656 Eigenvalues --- 0.23944 0.24360 0.24790 0.24909 0.24939 Eigenvalues --- 0.25208 0.25849 0.25875 0.26305 0.26692 Eigenvalues --- 0.27597 0.31336 0.33003 0.34352 0.34673 Eigenvalues --- 0.34937 0.35396 0.35500 0.35800 0.35862 Eigenvalues --- 0.35884 0.35951 0.35999 0.36098 0.36286 Eigenvalues --- 0.36454 0.36566 0.37041 0.38380 0.39857 Eigenvalues --- 0.40607 0.41202 0.41747 0.42306 0.43012 Eigenvalues --- 0.43751 0.44637 0.45067 0.46122 0.46270 Eigenvalues --- 0.46810 0.47257 0.47452 0.47828 0.49460 Eigenvalues --- 0.49959 0.51695 0.52344 0.52817 0.53536 Eigenvalues --- 0.53623 0.54434 0.54755 0.56347 0.57064 Eigenvalues --- 0.60987 0.67491 1.28703 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 214 213 212 211 210 209 208 207 206 205 RFO step: Lambda=-6.72071656D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.58946 0.41054 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001045 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34424 -0.00000 0.00000 -0.00000 0.00000 3.34424 R2 3.19374 -0.00000 0.00000 -0.00000 -0.00000 3.19374 R3 2.53761 0.00000 -0.00000 0.00000 0.00000 2.53761 R4 2.57882 -0.00000 -0.00000 0.00000 0.00000 2.57882 R5 1.82276 -0.00000 -0.00000 -0.00000 -0.00000 1.82276 R6 2.66387 0.00000 -0.00000 0.00000 0.00000 2.66387 R7 2.56532 -0.00000 -0.00000 -0.00000 -0.00000 2.56532 R8 2.48643 0.00000 -0.00000 0.00000 0.00000 2.48643 R9 2.55376 -0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48837 0.00000 0.00000 0.00000 0.00000 2.48837 R11 2.54294 0.00000 0.00000 0.00000 0.00000 2.54294 R12 2.71707 0.00000 -0.00000 -0.00000 -0.00000 2.71707 R13 2.52435 -0.00000 0.00000 0.00000 0.00000 2.52435 R14 2.53347 -0.00000 0.00000 -0.00000 -0.00000 2.53347 R15 2.18966 0.00000 -0.00000 0.00000 0.00000 2.18966 R16 2.03527 -0.00000 -0.00000 -0.00000 -0.00000 2.03527 R17 2.03345 -0.00000 0.00000 -0.00000 -0.00000 2.03345 R18 2.91675 0.00000 -0.00000 0.00000 0.00000 2.91675 R19 2.04768 -0.00000 -0.00000 0.00000 0.00000 2.04768 R20 2.05702 -0.00000 -0.00000 -0.00000 -0.00000 2.05702 R21 2.95420 0.00000 0.00000 -0.00000 -0.00000 2.95420 R22 2.77511 -0.00000 -0.00000 0.00000 0.00000 2.77511 R23 2.63483 0.00000 0.00000 -0.00000 -0.00000 2.63483 R24 2.62753 0.00000 0.00000 -0.00000 -0.00000 2.62753 R25 2.61390 0.00000 -0.00000 0.00000 0.00000 2.61390 R26 2.03921 0.00000 0.00000 -0.00000 -0.00000 2.03921 R27 2.63618 0.00000 0.00000 -0.00000 -0.00000 2.63618 R28 2.59433 0.00000 -0.00000 0.00000 0.00000 2.59433 R29 2.04946 0.00000 -0.00000 0.00000 0.00000 2.04946 R30 2.57046 0.00000 -0.00000 0.00000 0.00000 2.57046 R31 2.61316 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000043 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-1.690573D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230405 5.330085 7.763594 2 9 0 -0.203562 7.355447 1.467790 3 9 0 3.054930 10.102382 4.835546 4 8 0 2.795725 5.892484 5.092398 5 1 0 1.848564 5.713668 5.056482 6 7 0 4.825379 6.249999 1.486293 7 7 0 4.794786 8.246435 2.543010 8 7 0 4.713259 7.233233 3.433538 9 7 0 1.924296 7.702739 8.770838 10 7 0 -0.168156 9.200030 15.905352 11 6 0 4.864267 7.603926 1.395716 12 6 0 4.719665 6.055143 2.783247 13 6 0 4.478076 7.503263 4.826045 14 6 0 2.992679 7.285282 5.184377 15 6 0 2.086291 8.055945 4.170259 16 6 0 1.291251 7.347103 3.270536 17 6 0 0.557326 8.048047 2.330683 18 6 0 0.529617 9.442657 2.312403 19 6 0 1.357728 10.111265 3.179551 20 6 0 2.141001 9.441479 4.067294 21 6 0 2.641597 7.810413 6.510100 22 6 0 2.259303 7.094470 7.629691 23 6 0 1.765538 5.490818 9.380486 24 6 0 1.654973 6.829083 9.751420 25 6 0 1.266451 7.316553 11.080811 26 6 0 1.070501 6.442319 12.152855 27 6 0 0.701283 6.922706 13.395001 28 6 0 0.523261 8.296108 13.582265 29 6 0 0.719681 9.179041 12.516707 30 6 0 1.088471 8.688654 11.278691 31 6 0 0.141680 8.795873 14.864542 32 1 0 4.952260 8.129940 0.460017 33 1 0 4.647772 5.110986 3.294419 34 1 0 1.281011 6.268632 3.235120 35 1 0 -0.185296 9.941280 1.667058 36 1 0 2.660950 8.883478 6.635185 37 1 0 1.585616 4.618595 9.986064 38 1 0 1.211482 5.378271 12.027278 39 1 0 0.551885 6.243779 14.221586 40 1 0 0.581569 10.239924 12.665831 41 1 0 1.242784 9.360570 10.447615 42 1 0 4.763417 8.531814 5.012641 43 1 0 5.075284 6.832088 5.440666 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.047230 0.000000 3 F 5.659340 5.431870 0.000000 4 O 2.787681 4.926842 4.225684 0.000000 5 H 2.760687 4.448075 4.556856 0.964561 0.000000 6 N 6.854535 5.149040 5.403040 4.153470 4.679245 7 N 6.506585 5.189744 3.424523 4.004586 4.627383 8 N 5.341903 5.296625 3.598291 2.868164 3.626224 9 N 2.595714 7.614651 4.745855 4.191340 4.214092 10 N 9.328332 14.554962 11.564736 11.689500 11.572374 11 C 7.256545 5.074430 4.620434 4.568737 5.105756 12 C 5.614800 5.259219 4.833572 3.010014 3.677965 13 C 4.289979 5.763460 2.963251 2.344325 3.189057 14 C 3.325090 4.902438 2.839298 1.409659 1.948159 15 C 4.512554 3.610743 2.359825 2.456462 2.515585 16 C 5.013776 2.341886 3.626484 2.774625 2.483609 17 C 6.301035 1.342844 4.090558 4.157397 3.814001 18 C 7.037145 2.367988 3.630247 5.046518 4.814036 19 C 6.680921 3.600317 2.371265 4.850251 4.806521 20 C 5.529393 4.075037 1.364651 3.751648 3.867891 21 C 2.809333 5.807480 2.868467 2.389997 2.671749 22 C 1.769695 6.640997 4.181842 2.858386 2.949020 23 C 1.690052 8.364507 6.601935 4.428354 4.330539 24 C 2.555302 8.505865 6.069612 4.887230 4.829500 25 C 3.984870 9.724846 7.068439 6.342534 6.261040 26 C 4.674190 10.799428 8.418850 7.288948 7.175989 27 C 6.048752 11.969309 9.429436 8.624456 8.503465 28 C 6.750449 12.172659 9.283160 9.111495 9.006353 29 C 6.299908 11.236390 8.081224 8.380440 8.302900 30 C 4.993987 9.985017 6.883292 7.000250 6.938599 31 C 8.172999 13.478389 10.524958 10.534154 10.421682 32 H 8.281904 5.310174 5.160973 5.578155 6.049693 33 H 5.085784 5.648861 5.461342 2.696952 3.362092 34 H 4.721154 2.551193 4.517277 2.425969 1.986822 35 H 8.016639 2.593563 4.534792 6.083765 5.787701 36 H 3.753036 6.102646 2.208993 3.368145 3.633176 37 H 2.421021 9.124282 7.665419 5.199531 5.056590 38 H 4.384008 10.835791 8.799804 7.132097 7.007879 39 H 6.734829 12.824423 10.452359 9.407460 9.271544 40 H 7.131416 11.590201 8.212782 9.008862 8.943961 41 H 4.942082 9.313951 5.943860 6.566399 6.536908 42 H 4.922902 6.214555 2.327440 3.293059 4.054656 43 H 3.968040 6.627508 3.891378 2.490087 3.436594 6 7 8 9 10 6 N 0.000000 7 N 2.259058 0.000000 8 N 2.184281 1.351394 0.000000 9 N 7.974417 6.879037 6.040324 0.000000 10 N 15.541793 14.286088 13.536714 7.584295 0.000000 11 C 1.357510 1.316787 2.076760 7.940126 15.440283 12 C 1.315764 2.205701 1.345666 6.810279 14.351681 13 C 3.584025 2.421747 1.437812 4.703506 12.133323 14 C 4.255164 3.338895 2.455308 3.765424 11.340037 15 C 4.238834 3.165465 2.849662 4.616961 12.004327 16 C 4.108190 3.689560 3.427780 5.548022 12.853084 17 C 4.707680 4.247412 4.376299 6.592681 13.642765 18 C 5.415634 4.435740 4.862238 6.832556 13.613009 19 C 5.459038 3.961836 4.427998 6.114286 12.849307 20 C 4.904385 3.285444 3.448841 5.019313 12.063586 21 C 5.695826 4.534770 3.753685 2.374247 9.904368 22 C 6.711126 5.799140 4.863009 1.335828 8.877641 23 C 8.500428 7.969997 6.862307 2.299885 7.750567 24 C 8.871254 7.989273 7.030795 1.340654 6.842227 25 C 10.288745 9.284819 8.388576 2.432668 5.374177 26 C 11.309803 10.462995 9.482706 3.708863 4.818762 27 C 12.620540 11.673677 10.743515 4.846349 3.499141 28 C 13.000282 11.836957 11.030977 5.046268 2.586863 29 C 12.128730 10.814383 10.111320 4.202631 3.503085 30 C 10.761161 9.499708 8.763775 2.821340 4.821474 31 C 14.401252 13.182315 12.410037 6.442507 1.158718 32 H 2.145581 2.092183 3.114969 8.855552 16.307119 33 H 2.144345 3.227579 2.127810 6.642716 14.104931 34 H 3.952378 4.091128 3.570735 5.754533 13.085410 35 H 6.226162 5.333011 5.869396 7.741133 14.257586 36 H 6.175035 4.658860 4.145579 2.549081 9.697424 37 H 9.241410 8.880262 7.717129 3.332180 7.687862 38 H 11.177323 10.536498 9.463387 4.063947 5.616822 39 H 13.433186 12.585785 11.605086 5.807128 3.477491 40 H 12.606010 11.144357 10.552074 4.838511 3.483958 41 H 10.139819 8.737322 8.109687 2.454474 5.639452 42 H 4.200672 2.486263 2.045090 4.782470 11.975729 43 H 4.004790 3.236583 2.078591 4.666562 11.941962 11 12 13 14 15 11 C 0.000000 12 C 2.084437 0.000000 13 C 3.453467 2.515640 0.000000 14 C 4.237726 3.203302 1.543477 0.000000 15 C 3.952158 3.586317 2.540895 1.563297 0.000000 16 C 4.043186 3.696030 3.549627 2.561536 1.394291 17 C 4.429577 4.636976 4.679306 3.828358 2.392036 18 C 4.796920 5.408645 5.066555 4.355362 2.792460 19 C 4.665258 5.283162 4.387390 3.831263 2.395129 20 C 4.234395 4.445846 3.129585 2.573405 1.390431 21 C 5.580306 4.613976 2.510585 1.468525 2.417335 22 C 6.775531 5.533679 3.598679 2.560041 3.594724 23 C 8.821786 7.250441 5.670161 4.725814 5.816291 24 C 8.984305 7.651585 5.716970 4.780739 5.730671 25 C 10.335759 9.075539 7.033597 6.144003 6.998183 26 C 11.465515 10.062597 8.149804 7.277709 8.207159 27 C 12.719171 11.380219 9.382335 8.532075 9.396720 28 C 12.955131 11.800446 9.640568 8.811602 9.543931 29 C 11.972261 10.977197 8.722388 7.906701 8.531833 30 C 10.635152 9.606952 7.384525 6.537288 7.205954 31 C 14.322459 13.207090 11.011202 10.203709 10.894801 32 H 1.077018 3.123504 4.436190 5.183915 4.688832 33 H 3.141129 1.076057 2.845640 3.322474 4.000133 34 H 4.243364 3.474781 3.778436 2.786213 2.171969 35 H 5.570901 6.356617 6.137603 5.433727 3.870479 36 H 5.826139 5.203385 2.912031 2.183832 2.662876 37 H 9.667256 7.985394 6.581294 5.669855 6.774190 38 H 11.459777 9.910481 8.188039 7.323569 8.346736 39 H 13.599617 12.175450 10.260481 9.418777 10.327998 40 H 12.341210 11.502247 9.172476 8.397352 8.899927 41 H 9.906453 9.041962 6.746758 5.922046 6.466742 42 H 3.735410 3.332568 1.083584 2.172291 2.846588 43 H 4.123334 2.791413 1.088527 2.146697 3.470712 16 17 18 19 20 16 C 0.000000 17 C 1.383218 0.000000 18 C 2.426819 1.395005 0.000000 19 C 2.766458 2.370251 1.372862 0.000000 20 C 2.396520 2.732306 2.382478 1.360228 0.000000 21 C 3.540179 4.676343 4.974469 4.246740 2.979644 22 C 4.472492 5.646726 6.064598 5.451389 4.267683 23 C 6.403299 7.595981 8.191602 7.743801 6.631645 24 C 6.511720 7.599871 7.964683 7.351908 6.274562 25 C 7.810374 8.809238 9.052525 8.381447 7.380350 26 C 8.931011 9.965780 10.301896 9.698652 8.690065 27 C 10.150515 11.122331 11.366775 10.721625 9.768476 28 C 10.383746 11.254368 11.328036 10.592809 9.719240 29 C 9.443219 10.249908 10.209478 9.405245 8.572142 30 C 8.122279 8.986620 9.015273 8.227539 7.326582 31 C 11.740588 12.563026 12.574777 11.821508 10.999757 32 H 4.681329 4.777189 4.971351 4.923634 4.757705 33 H 4.033240 5.127071 6.056974 5.986683 5.063043 34 H 1.079101 2.123216 3.389754 3.843801 3.391025 35 H 3.388375 2.139210 1.084526 2.167361 3.379733 36 H 3.944286 4.863324 4.851980 3.891948 2.678764 37 H 7.254635 8.451236 9.125338 8.749285 7.655097 38 H 8.975701 10.078670 10.552866 10.035183 8.985267 39 H 11.031296 12.027011 12.331340 11.727463 10.763839 40 H 9.856146 10.565046 10.384209 9.518849 8.775202 41 H 7.454318 8.250888 8.166824 7.307634 6.443744 42 H 4.061331 5.011800 5.103527 4.177751 2.932275 43 H 4.392449 5.618051 6.104440 5.448474 4.159938 21 22 23 24 25 21 C 0.000000 22 C 1.382825 0.000000 23 C 3.793035 2.425034 0.000000 24 C 3.527406 2.222022 1.393115 0.000000 25 C 4.798575 3.597958 2.544307 1.468283 0.000000 26 C 6.015040 4.722030 3.012384 2.501616 1.397126 27 C 7.207960 5.974590 4.393093 3.767488 2.414540 28 C 7.398565 6.315926 5.202677 4.255386 2.787317 29 C 6.453389 5.531619 4.953049 3.747518 2.414461 30 C 5.091460 4.150599 3.779915 2.472142 1.397675 31 C 8.775956 7.728012 6.605692 5.683514 4.215462 32 H 6.484194 7.728418 9.833358 9.944572 11.271559 33 H 4.653198 5.332314 6.744758 7.321309 8.770733 34 H 3.867011 4.577260 6.213315 6.551039 7.915378 35 H 5.998915 7.045097 9.116433 8.856031 9.880056 36 H 1.080504 2.085884 4.455175 3.865676 4.915635 37 H 4.835817 3.483720 1.076972 2.223988 2.929046 38 H 6.196757 4.835498 2.706502 2.735154 2.157721 39 H 8.141760 6.862364 5.047390 4.641311 3.394984 40 H 6.931036 6.170201 5.894852 4.613006 3.395210 41 H 4.456870 3.756224 4.048088 2.657633 2.139977 42 H 2.695353 3.896858 6.108438 5.917580 7.108327 43 H 2.832603 3.576370 5.317481 5.502829 6.822986 26 27 28 29 30 26 C 0.000000 27 C 1.382035 0.000000 28 C 2.404001 1.397495 0.000000 29 C 2.783004 2.421319 1.397700 0.000000 30 C 2.410499 2.783389 2.404165 1.381727 0.000000 31 C 3.708796 2.445702 1.428146 2.448107 3.710288 32 H 12.435376 13.669017 13.850525 12.821042 11.501510 33 H 9.645787 10.994492 11.532406 10.818021 9.445472 34 H 8.921910 10.197405 10.571105 9.743379 8.401941 35 H 11.125273 12.142588 12.049100 10.913977 9.776249 36 H 6.239668 7.306163 7.292231 6.200660 4.906403 37 H 2.878592 4.208541 5.252177 5.286934 4.299235 38 H 1.080668 2.125146 3.377189 3.863582 3.396197 39 H 2.141969 1.080049 2.149792 3.398608 3.863415 40 H 3.863159 3.398522 2.149807 1.080178 2.141855 41 H 3.384334 3.863093 3.387746 2.141900 1.079801 42 H 8.305798 9.452731 9.564149 8.548785 7.265894 43 H 7.825834 9.078080 9.441922 8.634224 7.309176 31 32 33 34 35 31 C 0.000000 32 H 15.201167 0.000000 33 H 12.951873 4.152184 0.000000 34 H 11.955269 4.964245 3.560721 0.000000 35 H 13.251130 5.579640 7.024143 4.254083 0.000000 36 H 8.606782 6.629527 5.416630 4.505785 5.822573 37 H 6.582867 10.696234 7.375457 6.956339 10.033593 38 H 4.568866 12.464616 9.388417 8.837399 11.406411 39 H 2.663615 14.570576 11.724440 11.010662 13.108438 40 H 2.667043 13.135328 11.430808 10.256641 11.029518 41 H 4.586999 10.725053 8.990057 7.847396 8.914865 42 H 10.885317 4.574227 3.829847 4.517602 6.137531 43 H 10.816946 5.148439 2.784122 4.424750 7.181984 36 37 38 39 40 36 H 0.000000 37 H 5.529372 0.000000 38 H 6.592579 2.209896 0.000000 39 H 8.304796 4.652899 2.449318 0.000000 40 H 6.521691 6.307820 4.943704 4.288407 0.000000 41 H 4.095538 4.776703 4.284276 4.943136 2.476075 42 H 2.678934 7.081430 8.471495 10.381560 8.886890 43 H 3.385865 6.143124 7.773417 9.895039 9.165687 41 42 43 41 H 0.000000 42 H 6.528448 0.000000 43 H 6.793439 1.780319 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3366383 0.0584630 0.0557306 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.4818825201 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.4466365425 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-47478.chk" B after Tr= -0.000007 0.000004 -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= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1464. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2004 735. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 474. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2618 604. Error on total polarization charges = 0.00602 SCF Done: E(RPW6B95D3) = -1756.79213802 A.U. after 5 cycles NFock= 5 Conv=0.11D-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 -0.000000578 -0.000000099 -0.000000164 2 9 -0.000000994 0.000001127 0.000000389 3 9 0.000000473 -0.000000133 0.000000016 4 8 -0.000000840 -0.000000032 -0.000000212 5 1 -0.000000930 0.000000211 -0.000000065 6 7 -0.000001372 -0.000000464 -0.000000548 7 7 -0.000000525 -0.000000560 -0.000000380 8 7 -0.000000724 -0.000000568 -0.000000452 9 7 0.000000321 0.000000003 0.000000081 10 7 0.000002022 0.000000132 0.000000484 11 6 -0.000000914 -0.000000485 -0.000000452 12 6 -0.000001137 -0.000000508 -0.000000526 13 6 -0.000000400 -0.000000591 -0.000000412 14 6 -0.000000319 -0.000000198 -0.000000212 15 6 -0.000000369 0.000000262 -0.000000005 16 6 -0.000000674 0.000000543 0.000000163 17 6 -0.000000601 0.000000787 0.000000318 18 6 -0.000000154 0.000000904 0.000000435 19 6 0.000000160 0.000000406 0.000000278 20 6 0.000000079 0.000000177 0.000000116 21 6 0.000000034 -0.000000103 -0.000000168 22 6 -0.000000034 -0.000000146 0.000000028 23 6 -0.000000245 -0.000000003 -0.000000051 24 6 0.000000240 -0.000000123 0.000000053 25 6 0.000000618 -0.000000004 0.000000131 26 6 0.000000523 -0.000000006 0.000000070 27 6 0.000000886 -0.000000049 0.000000174 28 6 0.000001349 0.000000065 0.000000309 29 6 0.000001464 0.000000119 0.000000303 30 6 0.000001100 0.000000014 0.000000233 31 6 0.000001693 0.000000131 0.000000529 32 1 -0.000000922 -0.000000446 -0.000000433 33 1 -0.000001398 -0.000000548 -0.000000585 34 1 -0.000001039 0.000000535 0.000000065 35 1 -0.000000144 0.000001094 0.000000564 36 1 0.000000357 -0.000000101 0.000000011 37 1 -0.000000428 -0.000000004 -0.000000129 38 1 0.000000149 -0.000000033 0.000000015 39 1 0.000000794 0.000000011 0.000000194 40 1 0.000001806 0.000000132 0.000000454 41 1 0.000001158 0.000000059 0.000000278 42 1 -0.000000014 -0.000000682 -0.000000363 43 1 -0.000000471 -0.000000828 -0.000000536 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002022 RMS 0.000000594 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 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= -4.09D-11 DEPred=-1.69D-12 R= 2.42D+01 Trust test= 2.42D+01 RLast= 1.95D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 0 -1 0 Eigenvalues --- 0.00118 0.00374 0.00562 0.00670 0.01092 Eigenvalues --- 0.01192 0.01448 0.01524 0.01620 0.01842 Eigenvalues --- 0.01854 0.01887 0.01987 0.02093 0.02122 Eigenvalues --- 0.02124 0.02156 0.02182 0.02189 0.02216 Eigenvalues --- 0.02229 0.02235 0.02254 0.02260 0.02309 Eigenvalues --- 0.02316 0.02379 0.02430 0.02508 0.02523 Eigenvalues --- 0.02589 0.03442 0.04340 0.05220 0.05444 Eigenvalues --- 0.05612 0.06220 0.06337 0.07063 0.07480 Eigenvalues --- 0.08066 0.08121 0.09301 0.12795 0.13340 Eigenvalues --- 0.15384 0.15740 0.15838 0.15917 0.15987 Eigenvalues --- 0.16002 0.16007 0.16011 0.16043 0.16127 Eigenvalues --- 0.16250 0.16658 0.19948 0.21680 0.22053 Eigenvalues --- 0.22840 0.23067 0.23343 0.23425 0.23656 Eigenvalues --- 0.23944 0.24360 0.24790 0.24909 0.24939 Eigenvalues --- 0.25208 0.25849 0.25875 0.26305 0.26692 Eigenvalues --- 0.27597 0.31336 0.33003 0.34352 0.34673 Eigenvalues --- 0.34937 0.35396 0.35500 0.35800 0.35862 Eigenvalues --- 0.35884 0.35951 0.35999 0.36098 0.36286 Eigenvalues --- 0.36454 0.36566 0.37041 0.38380 0.39857 Eigenvalues --- 0.40607 0.41202 0.41747 0.42306 0.43012 Eigenvalues --- 0.43751 0.44637 0.45067 0.46122 0.46270 Eigenvalues --- 0.46810 0.47257 0.47452 0.47828 0.49460 Eigenvalues --- 0.49959 0.51695 0.52344 0.52817 0.53536 Eigenvalues --- 0.53623 0.54434 0.54755 0.56347 0.57064 Eigenvalues --- 0.60987 0.67491 1.28703 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 215 214 213 212 211 210 209 208 207 206 RFO step: Lambda=-1.20710126D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.86789 0.13211 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001620 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34424 0.00000 -0.00000 -0.00000 -0.00000 3.34424 R2 3.19374 -0.00000 0.00000 0.00000 0.00000 3.19374 R3 2.53761 -0.00000 -0.00000 -0.00000 -0.00000 2.53761 R4 2.57882 0.00000 -0.00000 -0.00000 -0.00000 2.57882 R5 1.82276 0.00000 0.00000 0.00000 0.00000 1.82276 R6 2.66387 -0.00000 -0.00000 -0.00000 -0.00000 2.66387 R7 2.56532 -0.00000 0.00000 -0.00000 -0.00000 2.56532 R8 2.48643 0.00000 -0.00000 0.00000 0.00000 2.48643 R9 2.55376 -0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48837 -0.00000 -0.00000 0.00000 0.00000 2.48837 R11 2.54294 -0.00000 -0.00000 -0.00000 -0.00000 2.54294 R12 2.71707 -0.00000 0.00000 -0.00000 -0.00000 2.71707 R13 2.52435 0.00000 -0.00000 -0.00000 -0.00000 2.52435 R14 2.53347 0.00000 0.00000 0.00000 0.00000 2.53347 R15 2.18966 -0.00000 -0.00000 -0.00000 -0.00000 2.18966 R16 2.03527 0.00000 0.00000 0.00000 0.00000 2.03527 R17 2.03345 0.00000 0.00000 0.00000 0.00000 2.03345 R18 2.91675 -0.00000 -0.00000 -0.00000 -0.00000 2.91675 R19 2.04768 0.00000 -0.00000 -0.00000 -0.00000 2.04768 R20 2.05702 0.00000 0.00000 0.00000 0.00000 2.05702 R21 2.95420 0.00000 0.00000 0.00000 0.00000 2.95420 R22 2.77511 0.00000 -0.00000 -0.00000 -0.00000 2.77511 R23 2.63483 -0.00000 0.00000 0.00000 0.00000 2.63483 R24 2.62753 -0.00000 0.00000 0.00000 0.00000 2.62753 R25 2.61390 -0.00000 -0.00000 -0.00000 -0.00000 2.61390 R26 2.03921 -0.00000 0.00000 -0.00000 -0.00000 2.03921 R27 2.63618 0.00000 0.00000 0.00000 0.00000 2.63618 R28 2.59433 -0.00000 -0.00000 -0.00000 -0.00000 2.59433 R29 2.04946 -0.00000 -0.00000 0.00000 0.00000 2.04946 R30 2.57046 -0.00000 -0.00000 -0.00000 -0.00000 2.57046 R31 2.61316 0.00000 0.00000 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-0.00000 -0.00000 -0.00119 D96 3.14154 -0.00000 -0.00000 -0.00000 -0.00000 3.14154 D97 3.13796 0.00000 0.00000 0.00000 0.00000 3.13796 D98 -0.00250 -0.00000 -0.00000 -0.00000 -0.00000 -0.00250 D99 0.00142 0.00000 0.00000 0.00000 0.00000 0.00142 D100 -3.14100 -0.00000 -0.00000 -0.00000 -0.00000 -3.14100 D101 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D102 -0.00054 0.00000 0.00000 0.00000 0.00000 -0.00054 D103 0.00073 -0.00000 -0.00000 0.00000 0.00000 0.00073 D104 3.14114 -0.00000 -0.00000 -0.00000 -0.00000 3.14114 D105 -3.14003 0.00000 0.00000 0.00000 0.00000 -3.14003 D106 0.00038 -0.00000 -0.00000 -0.00000 -0.00000 0.00038 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 0.000016 0.000004 NO Predicted change in Energy=-2.895865D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230416 5.330083 7.763596 2 9 0 -0.203587 7.355448 1.467826 3 9 0 3.054953 10.102377 4.835541 4 8 0 2.795741 5.892480 5.092400 5 1 0 1.848580 5.713664 5.056490 6 7 0 4.825366 6.250005 1.486278 7 7 0 4.794783 8.246438 2.543001 8 7 0 4.713262 7.233233 3.433527 9 7 0 1.924311 7.702738 8.770838 10 7 0 -0.168185 9.200035 15.905338 11 6 0 4.864255 7.603932 1.395705 12 6 0 4.719662 6.055145 2.783232 13 6 0 4.478090 7.503259 4.826037 14 6 0 2.992696 7.285278 5.184378 15 6 0 2.086300 8.055942 4.170268 16 6 0 1.291246 7.347101 3.270555 17 6 0 0.557313 8.048046 2.330709 18 6 0 0.529607 9.442656 2.312429 19 6 0 1.357731 10.111263 3.179566 20 6 0 2.141013 9.441475 4.067301 21 6 0 2.641619 7.810409 6.510102 22 6 0 2.259320 7.094468 7.629693 23 6 0 1.765542 5.490817 9.380486 24 6 0 1.654980 6.829082 9.751419 25 6 0 1.266452 7.316554 11.080807 26 6 0 1.070492 6.442321 12.152850 27 6 0 0.701267 6.922709 13.394993 28 6 0 0.523247 8.296111 13.582257 29 6 0 0.719676 9.179044 12.516700 30 6 0 1.088473 8.688655 11.278686 31 6 0 0.141658 8.795877 14.864530 32 1 0 4.952239 8.129949 0.460006 33 1 0 4.647773 5.110987 3.294402 34 1 0 1.281003 6.268630 3.235141 35 1 0 -0.185314 9.941280 1.667093 36 1 0 2.660977 8.883474 6.635188 37 1 0 1.585614 4.618595 9.986062 38 1 0 1.211472 5.378272 12.027275 39 1 0 0.551863 6.243782 14.221578 40 1 0 0.581565 10.239927 12.665822 41 1 0 1.242793 9.360571 10.447611 42 1 0 4.763434 8.531809 5.012634 43 1 0 5.075302 6.832081 5.440651 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.047211 0.000000 3 F 5.659342 5.431869 0.000000 4 O 2.787682 4.926843 4.225683 0.000000 5 H 2.760681 4.448072 4.556858 0.964561 0.000000 6 N 6.854542 5.149050 5.403027 4.153471 4.679245 7 N 6.506590 5.189756 3.424508 4.004587 4.627383 8 N 5.341910 5.296633 3.598280 2.868165 3.626224 9 N 2.595714 7.614627 4.745859 4.191340 4.214088 10 N 9.328332 14.554913 11.564741 11.689500 11.572365 11 C 7.256550 5.074442 4.620419 4.568738 5.105756 12 C 5.614809 5.259227 4.833561 3.010015 3.677965 13 C 4.289987 5.763465 2.963245 2.344325 3.189057 14 C 3.325090 4.902439 2.839298 1.409658 1.948160 15 C 4.512548 3.610743 2.359825 2.456462 2.515585 16 C 5.013763 2.341886 3.626484 2.774625 2.483606 17 C 6.301020 1.342844 4.090558 4.157398 3.813998 18 C 7.037132 2.367988 3.630247 5.046518 4.814035 19 C 6.680913 3.600317 2.371265 4.850251 4.806521 20 C 5.529389 4.075037 1.364650 3.751648 3.867892 21 C 2.809333 5.807473 2.868469 2.389997 2.671749 22 C 1.769695 6.640980 4.181845 2.858387 2.949017 23 C 1.690052 8.364479 6.601938 4.428354 4.330531 24 C 2.555302 8.505836 6.069616 4.887230 4.829493 25 C 3.984870 9.724810 7.068444 6.342534 6.261033 26 C 4.674190 10.799390 8.418854 7.288948 7.175981 27 C 6.048752 11.969267 9.429440 8.624457 8.503456 28 C 6.750449 12.172615 9.283165 9.111495 9.006345 29 C 6.299908 11.236348 8.081229 8.380440 8.302892 30 C 4.993987 9.984980 6.883296 7.000250 6.938592 31 C 8.172999 13.478342 10.524963 10.534154 10.421674 32 H 8.281907 5.310188 5.160957 5.578156 6.049693 33 H 5.085795 5.648865 5.461333 2.696952 3.362091 34 H 4.721140 2.551192 4.517277 2.425970 1.986817 35 H 8.016622 2.593563 4.534792 6.083765 5.787700 36 H 3.753036 6.102640 2.208997 3.368145 3.633177 37 H 2.421021 9.124251 7.665422 5.199531 5.056582 38 H 4.384009 10.835755 8.799808 7.132097 7.007870 39 H 6.734829 12.824379 10.452364 9.407460 9.271534 40 H 7.131416 11.590159 8.212786 9.008861 8.943954 41 H 4.942082 9.313918 5.943864 6.566398 6.536902 42 H 4.922908 6.214562 2.327435 3.293059 4.054656 43 H 3.968053 6.627512 3.891375 2.490086 3.436593 6 7 8 9 10 6 N 0.000000 7 N 2.259058 0.000000 8 N 2.184281 1.351394 0.000000 9 N 7.974420 6.879038 6.040329 0.000000 10 N 15.541799 14.286092 13.536724 7.584295 0.000000 11 C 1.357510 1.316787 2.076760 7.940127 15.440286 12 C 1.315764 2.205701 1.345665 6.810284 14.351691 13 C 3.584025 2.421747 1.437812 4.703513 12.133335 14 C 4.255163 3.338894 2.455308 3.765424 11.340038 15 C 4.238832 3.165464 2.849662 4.616952 12.004313 16 C 4.108195 3.689567 3.427786 5.548005 12.853056 17 C 4.707684 4.247419 4.376304 6.592661 13.642726 18 C 5.415634 4.435744 4.862240 6.832537 13.612970 19 C 5.459032 3.961832 4.427996 6.114273 12.849281 20 C 4.904377 3.285437 3.448836 5.019306 12.063574 21 C 5.695825 4.534768 3.753685 2.374247 9.904368 22 C 6.711129 5.799141 4.863013 1.335828 8.877641 23 C 8.500436 7.970002 6.862316 2.299885 7.750567 24 C 8.871259 7.989277 7.030803 1.340654 6.842227 25 C 10.288751 9.284823 8.388584 2.432668 5.374177 26 C 11.309811 10.463000 9.482717 3.708863 4.818763 27 C 12.620548 11.673682 10.743526 4.846349 3.499141 28 C 13.000288 11.836961 11.030986 5.046268 2.586864 29 C 12.128733 10.814385 10.111327 4.202631 3.503085 30 C 10.761163 9.499709 8.763782 2.821340 4.821474 31 C 14.401258 13.182319 12.410047 6.442507 1.158718 32 H 2.145581 2.092183 3.114969 8.855551 16.307118 33 H 2.144345 3.227579 2.127810 6.642723 14.104945 34 H 3.952389 4.091140 3.570745 5.754516 13.085380 35 H 6.226164 5.333017 5.869400 7.741109 14.257536 36 H 6.175031 4.658855 4.145576 2.549082 9.697425 37 H 9.241419 8.880269 7.717139 3.332180 7.687862 38 H 11.177333 10.536505 9.463399 4.063947 5.616822 39 H 13.433196 12.585792 11.605098 5.807128 3.477492 40 H 12.606011 11.144357 10.552080 4.838511 3.483958 41 H 10.139819 8.737321 8.109691 2.454474 5.639452 42 H 4.200672 2.486263 2.045090 4.782476 11.975742 43 H 4.004790 3.236583 2.078591 4.666576 11.941986 11 12 13 14 15 11 C 0.000000 12 C 2.084437 0.000000 13 C 3.453467 2.515639 0.000000 14 C 4.237725 3.203301 1.543476 0.000000 15 C 3.952157 3.586315 2.540896 1.563297 0.000000 16 C 4.043193 3.696034 3.549631 2.561537 1.394291 17 C 4.429584 4.636979 4.679310 3.828358 2.392036 18 C 4.796921 5.408646 5.066557 4.355362 2.792459 19 C 4.665252 5.283158 4.387390 3.831263 2.395129 20 C 4.234387 4.445840 3.129583 2.573405 1.390431 21 C 5.580304 4.613976 2.510586 1.468524 2.417332 22 C 6.775532 5.533683 3.598685 2.560042 3.594717 23 C 8.821791 7.250451 5.670171 4.725814 5.816281 24 C 8.984308 7.651593 5.716979 4.780739 5.730661 25 C 10.335762 9.075548 7.033607 6.144004 6.998172 26 C 11.465520 10.062608 8.149816 7.277709 8.207147 27 C 12.719176 11.380230 9.382347 8.532075 9.396707 28 C 12.955134 11.800456 9.640580 8.811602 9.543917 29 C 11.972261 10.977205 8.722398 7.906701 8.531820 30 C 10.635152 9.606958 7.384534 6.537287 7.205941 31 C 14.322461 13.207100 11.011215 10.203709 10.894787 32 H 1.077018 3.123504 4.436190 5.183914 4.688830 33 H 3.141129 1.076057 2.845640 3.322473 4.000131 34 H 4.243376 3.474791 3.778442 2.786214 2.171969 35 H 5.570906 6.356619 6.137606 5.433727 3.870479 36 H 5.826134 5.203382 2.912030 2.183831 2.662873 37 H 9.667262 7.985405 6.581305 5.669855 6.774180 38 H 11.459784 9.910494 8.188052 7.323570 8.346724 39 H 13.599623 12.175463 10.260494 9.418778 10.327985 40 H 12.341208 11.502253 9.172485 8.397351 8.899913 41 H 9.906450 9.041966 6.746766 5.922046 6.466730 42 H 3.735410 3.332568 1.083584 2.172291 2.846590 43 H 4.123334 2.791412 1.088527 2.146697 3.470712 16 17 18 19 20 16 C 0.000000 17 C 1.383217 0.000000 18 C 2.426819 1.395005 0.000000 19 C 2.766458 2.370251 1.372861 0.000000 20 C 2.396520 2.732306 2.382478 1.360228 0.000000 21 C 3.540174 4.676337 4.974463 4.246737 2.979642 22 C 4.472479 5.646712 6.064584 5.451380 4.267678 23 C 6.403281 7.595958 8.191580 7.743787 6.631638 24 C 6.511701 7.599847 7.964660 7.351892 6.274554 25 C 7.810351 8.809209 9.052497 8.381429 7.380340 26 C 8.930987 9.965749 10.301867 9.698633 8.690055 27 C 10.150490 11.122297 11.366742 10.721603 9.768465 28 C 10.383720 11.254333 11.328001 10.592786 9.719229 29 C 9.443193 10.249874 10.209444 9.405223 8.572130 30 C 8.122256 8.986589 9.015243 8.227518 7.326572 31 C 11.740561 12.562989 12.574739 11.821483 10.999745 32 H 4.681335 4.777197 4.971352 4.923627 4.757696 33 H 4.033243 5.127073 6.056973 5.986679 5.063038 34 H 1.079101 2.123215 3.389754 3.843801 3.391025 35 H 3.388375 2.139210 1.084526 2.167361 3.379733 36 H 3.944281 4.863319 4.851975 3.891945 2.678763 37 H 7.254615 8.451211 9.125314 8.749270 7.655089 38 H 8.975678 10.078641 10.552838 10.035166 8.985258 39 H 11.031270 12.026976 12.331307 11.727441 10.763828 40 H 9.856121 10.565012 10.384174 9.518825 8.775190 41 H 7.454296 8.250860 8.166795 7.307614 6.443733 42 H 4.061337 5.011805 5.103531 4.177754 2.932275 43 H 4.392452 5.618053 6.104442 5.448474 4.159937 21 22 23 24 25 21 C 0.000000 22 C 1.382826 0.000000 23 C 3.793036 2.425034 0.000000 24 C 3.527406 2.222022 1.393115 0.000000 25 C 4.798575 3.597958 2.544307 1.468283 0.000000 26 C 6.015040 4.722030 3.012384 2.501616 1.397126 27 C 7.207961 5.974590 4.393093 3.767488 2.414540 28 C 7.398566 6.315926 5.202677 4.255386 2.787317 29 C 6.453390 5.531618 4.953049 3.747518 2.414461 30 C 5.091460 4.150599 3.779915 2.472142 1.397675 31 C 8.775957 7.728012 6.605692 5.683514 4.215462 32 H 6.484191 7.728417 9.833362 9.944572 11.271559 33 H 4.653199 5.332321 6.744771 7.321320 8.770745 34 H 3.867006 4.577248 6.213295 6.551019 7.915355 35 H 5.998908 7.045081 9.116407 8.856002 9.880021 36 H 1.080505 2.085884 4.455176 3.865677 4.915636 37 H 4.835817 3.483720 1.076972 2.223988 2.929046 38 H 6.196758 4.835498 2.706502 2.735154 2.157721 39 H 8.141760 6.862364 5.047390 4.641311 3.394984 40 H 6.931036 6.170200 5.894852 4.613006 3.395210 41 H 4.456870 3.756223 4.048088 2.657634 2.139977 42 H 2.695353 3.896862 6.108447 5.917588 7.108338 43 H 2.832607 3.576381 5.317499 5.502847 6.823006 26 27 28 29 30 26 C 0.000000 27 C 1.382035 0.000000 28 C 2.404001 1.397495 0.000000 29 C 2.783004 2.421319 1.397700 0.000000 30 C 2.410499 2.783389 2.404165 1.381727 0.000000 31 C 3.708796 2.445702 1.428146 2.448107 3.710288 32 H 12.435379 13.669019 13.850525 12.821039 11.501507 33 H 9.645802 10.994507 11.532419 10.818032 9.445481 34 H 8.921885 10.197378 10.571078 9.743354 8.401917 35 H 11.125236 12.142547 12.049056 10.913935 9.776211 36 H 6.239670 7.306164 7.292232 6.200661 4.906404 37 H 2.878593 4.208541 5.252177 5.286934 4.299234 38 H 1.080668 2.125146 3.377189 3.863582 3.396197 39 H 2.141969 1.080049 2.149792 3.398608 3.863415 40 H 3.863159 3.398522 2.149807 1.080178 2.141855 41 H 3.384334 3.863093 3.387746 2.141900 1.079801 42 H 8.305810 9.452743 9.564161 8.548795 7.265903 43 H 7.825857 9.078103 9.441945 8.634244 7.309194 31 32 33 34 35 31 C 0.000000 32 H 15.201166 0.000000 33 H 12.951886 4.152184 0.000000 34 H 11.955241 4.964257 3.560728 0.000000 35 H 13.251083 5.579644 7.024144 4.254083 0.000000 36 H 8.606784 6.629521 5.416629 4.505780 5.822567 37 H 6.582867 10.696238 7.375472 6.956317 10.033564 38 H 4.568867 12.464621 9.388433 8.837375 11.406376 39 H 2.663615 14.570580 11.724457 11.010635 13.108395 40 H 2.667043 13.135324 11.430817 10.256615 11.029475 41 H 4.586999 10.725048 8.990064 7.847374 8.914830 42 H 10.885330 4.574227 3.829846 4.517608 6.137536 43 H 10.816970 5.148439 2.784122 4.424755 7.181986 36 37 38 39 40 36 H 0.000000 37 H 5.529373 0.000000 38 H 6.592580 2.209896 0.000000 39 H 8.304798 4.652899 2.449318 0.000000 40 H 6.521692 6.307820 4.943704 4.288407 0.000000 41 H 4.095539 4.776703 4.284276 4.943136 2.476075 42 H 2.678932 7.081439 8.471507 10.381573 8.886899 43 H 3.385867 6.143143 7.773439 9.895063 9.165706 41 42 43 41 H 0.000000 42 H 6.528456 0.000000 43 H 6.793455 1.780319 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3366376 0.0584631 0.0557307 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.4823685605 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.4471225806 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-47478.chk" B after Tr= 0.000009 -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= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1748. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2640 615. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1748. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2775 1224. Error on total polarization charges = 0.00602 SCF Done: E(RPW6B95D3) = -1756.79213802 A.U. after 5 cycles NFock= 5 Conv=0.24D-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 -0.000000568 -0.000000070 -0.000000114 2 9 -0.000000997 0.000001108 0.000000374 3 9 0.000000447 -0.000000128 0.000000028 4 8 -0.000000818 -0.000000108 -0.000000238 5 1 -0.000000889 0.000000242 -0.000000070 6 7 -0.000001303 -0.000000493 -0.000000525 7 7 -0.000000531 -0.000000517 -0.000000407 8 7 -0.000000657 -0.000000572 -0.000000470 9 7 0.000000356 -0.000000079 0.000000114 10 7 0.000002031 0.000000128 0.000000513 11 6 -0.000000945 -0.000000467 -0.000000463 12 6 -0.000001219 -0.000000561 -0.000000531 13 6 -0.000000361 -0.000000602 -0.000000382 14 6 -0.000000448 -0.000000120 -0.000000202 15 6 -0.000000278 0.000000163 0.000000075 16 6 -0.000000696 0.000000523 0.000000117 17 6 -0.000000628 0.000000875 0.000000303 18 6 -0.000000222 0.000000780 0.000000369 19 6 0.000000178 0.000000541 0.000000310 20 6 0.000000116 0.000000213 0.000000143 21 6 -0.000000006 -0.000000116 0.000000012 22 6 -0.000000061 -0.000000077 -0.000000137 23 6 -0.000000269 -0.000000017 -0.000000067 24 6 0.000000225 -0.000000041 0.000000011 25 6 0.000000618 -0.000000022 0.000000129 26 6 0.000000514 0.000000007 0.000000083 27 6 0.000000877 -0.000000002 0.000000188 28 6 0.000001350 0.000000056 0.000000317 29 6 0.000001453 0.000000093 0.000000338 30 6 0.000001091 0.000000028 0.000000256 31 6 0.000001710 0.000000119 0.000000435 32 1 -0.000000905 -0.000000444 -0.000000436 33 1 -0.000001388 -0.000000534 -0.000000590 34 1 -0.000001035 0.000000523 0.000000050 35 1 -0.000000122 0.000001097 0.000000551 36 1 0.000000369 -0.000000142 0.000000010 37 1 -0.000000402 -0.000000002 -0.000000112 38 1 0.000000162 -0.000000031 0.000000015 39 1 0.000000803 0.000000019 0.000000187 40 1 0.000001813 0.000000111 0.000000452 41 1 0.000001162 0.000000053 0.000000279 42 1 -0.000000028 -0.000000706 -0.000000378 43 1 -0.000000497 -0.000000825 -0.000000537 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002031 RMS 0.000000593 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 0.000000018 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= -2.27D-12 DEPred=-2.90D-12 R= 7.85D-01 Trust test= 7.85D-01 RLast= 2.94D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 0 -1 Eigenvalues --- 0.00118 0.00374 0.00562 0.00670 0.01092 Eigenvalues --- 0.01192 0.01448 0.01524 0.01620 0.01842 Eigenvalues --- 0.01854 0.01887 0.01987 0.02093 0.02122 Eigenvalues --- 0.02124 0.02156 0.02182 0.02189 0.02216 Eigenvalues --- 0.02229 0.02235 0.02254 0.02260 0.02309 Eigenvalues --- 0.02316 0.02379 0.02430 0.02508 0.02523 Eigenvalues --- 0.02589 0.03442 0.04340 0.05220 0.05444 Eigenvalues --- 0.05612 0.06220 0.06337 0.07063 0.07480 Eigenvalues --- 0.08066 0.08121 0.09301 0.12795 0.13340 Eigenvalues --- 0.15384 0.15740 0.15838 0.15917 0.15987 Eigenvalues --- 0.16002 0.16007 0.16011 0.16043 0.16127 Eigenvalues --- 0.16250 0.16658 0.19948 0.21680 0.22053 Eigenvalues --- 0.22840 0.23067 0.23343 0.23425 0.23656 Eigenvalues --- 0.23944 0.24360 0.24790 0.24909 0.24939 Eigenvalues --- 0.25208 0.25849 0.25875 0.26305 0.26692 Eigenvalues --- 0.27597 0.31336 0.33003 0.34352 0.34673 Eigenvalues --- 0.34937 0.35396 0.35500 0.35800 0.35862 Eigenvalues --- 0.35884 0.35951 0.35999 0.36098 0.36286 Eigenvalues --- 0.36454 0.36566 0.37041 0.38380 0.39857 Eigenvalues --- 0.40607 0.41202 0.41747 0.42306 0.43012 Eigenvalues --- 0.43751 0.44637 0.45067 0.46122 0.46270 Eigenvalues --- 0.46810 0.47257 0.47452 0.47828 0.49460 Eigenvalues --- 0.49959 0.51695 0.52344 0.52817 0.53536 Eigenvalues --- 0.53623 0.54434 0.54755 0.56347 0.57064 Eigenvalues --- 0.60987 0.67491 1.28703 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 216 215 214 213 212 211 210 209 208 207 RFO step: Lambda=-5.21201993D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.17850229D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001370 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34424 -0.00000 0.00000 -0.00000 -0.00000 3.34424 R2 3.19374 -0.00000 0.00000 -0.00000 -0.00000 3.19374 R3 2.53761 0.00000 0.00000 0.00000 0.00000 2.53761 R4 2.57882 0.00000 0.00000 0.00000 0.00000 2.57882 R5 1.82276 -0.00000 0.00000 -0.00000 -0.00000 1.82276 R6 2.66387 0.00000 0.00000 0.00000 0.00000 2.66387 R7 2.56532 0.00000 0.00000 0.00000 0.00000 2.56532 R8 2.48643 -0.00000 0.00000 0.00000 0.00000 2.48643 R9 2.55376 0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48837 0.00000 0.00000 0.00000 0.00000 2.48837 R11 2.54294 0.00000 0.00000 0.00000 0.00000 2.54294 R12 2.71707 0.00000 0.00000 0.00000 0.00000 2.71707 R13 2.52435 0.00000 0.00000 0.00000 0.00000 2.52435 R14 2.53347 -0.00000 0.00000 -0.00000 -0.00000 2.53347 R15 2.18966 0.00000 0.00000 0.00000 0.00000 2.18966 R16 2.03527 0.00000 0.00000 0.00000 0.00000 2.03527 R17 2.03345 -0.00000 0.00000 -0.00000 -0.00000 2.03345 R18 2.91675 0.00000 0.00000 0.00000 0.00000 2.91675 R19 2.04768 -0.00000 0.00000 -0.00000 -0.00000 2.04768 R20 2.05702 -0.00000 0.00000 -0.00000 -0.00000 2.05702 R21 2.95420 0.00000 0.00000 -0.00000 -0.00000 2.95420 R22 2.77511 0.00000 0.00000 0.00000 0.00000 2.77511 R23 2.63483 0.00000 0.00000 -0.00000 -0.00000 2.63483 R24 2.62753 0.00000 0.00000 -0.00000 -0.00000 2.62753 R25 2.61390 0.00000 0.00000 0.00000 0.00000 2.61390 R26 2.03921 0.00000 0.00000 0.00000 0.00000 2.03921 R27 2.63618 -0.00000 0.00000 -0.00000 -0.00000 2.63618 R28 2.59433 0.00000 0.00000 0.00000 0.00000 2.59433 R29 2.04946 -0.00000 0.00000 -0.00000 -0.00000 2.04946 R30 2.57046 0.00000 0.00000 0.00000 0.00000 2.57046 R31 2.61316 -0.00000 0.00000 -0.00000 -0.00000 2.61316 R32 2.04186 -0.00000 0.00000 -0.00000 -0.00000 2.04186 R33 2.63261 -0.00000 0.00000 0.00000 0.00000 2.63261 R34 2.03518 -0.00000 0.00000 -0.00000 -0.00000 2.03518 R35 2.77465 -0.00000 0.00000 0.00000 0.00000 2.77465 R36 2.64018 -0.00000 0.00000 -0.00000 -0.00000 2.64018 R37 2.64122 -0.00000 0.00000 0.00000 0.00000 2.64122 R38 2.61167 -0.00000 0.00000 -0.00000 -0.00000 2.61167 R39 2.04217 -0.00000 0.00000 -0.00000 -0.00000 2.04217 R40 2.64088 0.00000 0.00000 0.00000 0.00000 2.64088 R41 2.04100 0.00000 0.00000 0.00000 0.00000 2.04100 R42 2.64127 0.00000 0.00000 0.00000 0.00000 2.64127 R43 2.69881 0.00000 0.00000 0.00000 0.00000 2.69881 R44 2.61109 0.00000 0.00000 -0.00000 -0.00000 2.61109 R45 2.04124 0.00000 0.00000 -0.00000 -0.00000 2.04124 R46 2.04053 -0.00000 0.00000 -0.00000 -0.00000 2.04053 A1 1.55286 0.00000 0.00000 0.00000 0.00000 1.55286 A2 1.89948 -0.00000 0.00000 -0.00000 -0.00000 1.89948 A3 1.78828 0.00000 0.00000 0.00000 0.00000 1.78828 A4 1.78391 -0.00000 0.00000 0.00000 0.00000 1.78391 A5 1.91521 0.00000 0.00000 -0.00000 -0.00000 1.91521 A6 2.10281 0.00000 0.00000 -0.00000 -0.00000 2.10281 A7 2.25650 -0.00000 0.00000 0.00000 0.00000 2.25650 A8 1.95894 0.00000 0.00000 0.00000 0.00000 1.95894 A9 2.01197 -0.00000 0.00000 -0.00000 -0.00000 2.01197 A10 2.15007 0.00000 0.00000 0.00000 0.00000 2.15007 A11 2.12112 0.00000 0.00000 0.00000 0.00000 2.12112 A12 1.92524 -0.00000 0.00000 -0.00000 -0.00000 1.92524 A13 2.21875 0.00000 0.00000 -0.00000 -0.00000 2.21875 A14 2.13919 0.00000 0.00000 0.00000 0.00000 2.13919 A15 1.93450 0.00000 0.00000 0.00000 0.00000 1.93450 A16 1.87756 -0.00000 0.00000 -0.00000 -0.00000 1.87756 A17 1.91910 -0.00000 0.00000 0.00000 0.00000 1.91910 A18 1.92570 -0.00000 0.00000 -0.00000 -0.00000 1.92570 A19 1.88581 -0.00000 0.00000 -0.00000 -0.00000 1.88581 A20 1.92151 0.00000 0.00000 0.00000 0.00000 1.92151 A21 1.83263 -0.00000 0.00000 -0.00000 -0.00000 1.83263 A22 1.94308 -0.00000 0.00000 0.00000 0.00000 1.94308 A23 1.95931 0.00000 0.00000 -0.00000 -0.00000 1.95931 A24 1.91532 0.00000 0.00000 -0.00000 -0.00000 1.91532 A25 1.97051 -0.00000 0.00000 -0.00000 -0.00000 1.97051 A26 1.84494 0.00000 0.00000 0.00000 0.00000 1.84495 A27 2.09276 0.00000 0.00000 -0.00000 -0.00000 2.09276 A28 2.11351 0.00000 0.00000 0.00000 0.00000 2.11351 A29 2.07288 -0.00000 0.00000 -0.00000 -0.00000 2.07288 A30 2.07531 0.00000 0.00000 0.00000 0.00000 2.07531 A31 2.13493 -0.00000 0.00000 -0.00000 -0.00000 2.13493 A32 2.07045 -0.00000 0.00000 0.00000 0.00000 2.07045 A33 2.06678 -0.00000 0.00000 -0.00000 -0.00000 2.06678 A34 2.08972 -0.00000 0.00000 -0.00000 -0.00000 2.08972 A35 2.12474 0.00000 0.00000 0.00000 0.00000 2.12474 A36 2.05626 -0.00000 0.00000 -0.00000 -0.00000 2.05626 A37 2.07205 0.00000 0.00000 0.00000 0.00000 2.07205 A38 2.15264 0.00000 0.00000 0.00000 0.00000 2.15264 A39 2.11738 0.00000 0.00000 0.00000 0.00000 2.11738 A40 2.05698 0.00000 0.00000 0.00000 0.00000 2.05698 A41 2.11133 -0.00000 0.00000 -0.00000 -0.00000 2.11133 A42 2.11337 -0.00000 0.00000 0.00000 0.00000 2.11337 A43 2.22921 0.00000 0.00000 -0.00000 -0.00000 2.22921 A44 2.04357 -0.00000 0.00000 0.00000 0.00000 2.04357 A45 2.01020 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2.09162 A64 2.09527 -0.00000 0.00000 -0.00000 -0.00000 2.09527 A65 2.09238 0.00000 0.00000 0.00000 0.00000 2.09238 A66 2.09554 0.00000 0.00000 0.00000 0.00000 2.09554 A67 2.09022 -0.00000 0.00000 0.00000 0.00000 2.09022 A68 2.09117 -0.00000 0.00000 -0.00000 -0.00000 2.09117 A69 2.10179 0.00000 0.00000 0.00000 0.00000 2.10179 A70 2.10512 0.00000 0.00000 0.00000 0.00000 2.10512 A71 2.07568 -0.00000 0.00000 -0.00000 -0.00000 2.07568 A72 2.10239 -0.00000 0.00000 -0.00000 -0.00000 2.10239 A73 3.14039 -0.00000 0.00000 -0.00000 -0.00000 3.14039 A74 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D1 -0.00331 0.00000 0.00000 0.00000 0.00000 -0.00331 D2 3.08612 -0.00000 0.00000 -0.00000 -0.00000 3.08612 D3 -0.00231 -0.00000 0.00000 0.00000 0.00000 -0.00231 D4 3.13036 0.00000 0.00000 0.00000 0.00000 3.13036 D5 -2.86311 -0.00000 0.00000 -0.00000 -0.00000 -2.86312 D6 -0.79163 -0.00000 0.00000 -0.00000 -0.00000 -0.79163 D7 1.27285 0.00000 0.00000 0.00000 0.00000 1.27285 D8 0.00408 0.00000 0.00000 0.00000 0.00000 0.00408 D9 3.13865 -0.00000 0.00000 -0.00000 -0.00000 3.13865 D10 -0.01312 -0.00000 0.00000 -0.00000 -0.00000 -0.01312 D11 3.13016 0.00000 0.00000 0.00000 0.00000 3.13016 D12 -0.01427 -0.00000 0.00000 -0.00000 -0.00000 -0.01427 D13 -3.02741 -0.00000 0.00000 -0.00000 -0.00000 -3.02741 D14 0.00631 -0.00000 0.00000 -0.00000 -0.00000 0.00631 D15 -3.12838 0.00000 0.00000 0.00000 0.00000 -3.12838 D16 0.01816 0.00000 0.00000 0.00000 0.00000 0.01816 D17 -3.12503 -0.00000 0.00000 -0.00000 -0.00000 -3.12503 D18 3.01664 0.00000 0.00000 0.00000 0.00000 3.01664 D19 -0.12655 -0.00000 0.00000 -0.00000 -0.00000 -0.12655 D20 1.74106 0.00000 0.00000 -0.00000 -0.00000 1.74106 D21 -0.36561 -0.00000 0.00000 0.00000 0.00000 -0.36561 D22 -2.45820 -0.00000 0.00000 0.00000 0.00000 -2.45820 D23 -1.24411 -0.00000 0.00000 -0.00000 -0.00000 -1.24411 D24 2.93240 -0.00000 0.00000 -0.00000 -0.00000 2.93240 D25 0.83981 -0.00000 0.00000 -0.00000 -0.00000 0.83981 D26 0.00822 -0.00000 0.00000 -0.00000 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-3.13603 D63 -3.10264 0.00000 0.00000 -0.00000 -0.00000 -3.10264 D64 0.10829 -0.00000 0.00000 -0.00000 -0.00000 0.10828 D65 0.10687 -0.00000 0.00000 -0.00000 -0.00000 0.10687 D66 -2.96539 -0.00000 0.00000 -0.00000 -0.00000 -2.96539 D67 -0.04617 0.00000 0.00000 0.00000 0.00000 -0.04617 D68 3.02264 0.00000 0.00000 0.00000 0.00000 3.02264 D69 3.03001 0.00000 0.00000 0.00000 0.00000 3.03001 D70 -0.05150 0.00000 0.00000 0.00000 0.00000 -0.05150 D71 0.09394 -0.00000 0.00000 -0.00000 -0.00000 0.09394 D72 -3.10423 -0.00000 0.00000 -0.00000 -0.00000 -3.10423 D73 -3.07043 0.00000 0.00000 -0.00000 -0.00000 -3.07043 D74 0.01459 -0.00000 0.00000 -0.00000 -0.00000 0.01459 D75 0.00763 0.00000 0.00000 -0.00000 -0.00000 0.00762 D76 3.13737 0.00000 0.00000 0.00000 0.00000 3.13738 D77 -3.12421 -0.00000 0.00000 -0.00000 -0.00000 -3.12421 D78 0.00554 0.00000 0.00000 -0.00000 -0.00000 0.00554 D79 -3.06104 -0.00000 0.00000 -0.00002 -0.00002 -3.06105 D80 0.08040 -0.00000 0.00000 -0.00002 -0.00002 0.08039 D81 0.09299 -0.00000 0.00000 -0.00002 -0.00002 0.09297 D82 -3.04876 -0.00000 0.00000 -0.00002 -0.00002 -3.04878 D83 -3.13844 -0.00000 0.00000 -0.00000 -0.00000 -3.13844 D84 0.01038 -0.00000 0.00000 -0.00000 -0.00000 0.01037 D85 0.00331 -0.00000 0.00000 -0.00000 -0.00000 0.00330 D86 -3.13106 0.00000 0.00000 -0.00000 -0.00000 -3.13107 D87 3.13867 0.00000 0.00000 0.00000 0.00000 3.13867 D88 -0.00176 0.00000 0.00000 0.00000 0.00000 -0.00176 D89 -0.00307 0.00000 0.00000 0.00000 0.00000 -0.00307 D90 3.13968 -0.00000 0.00000 0.00000 0.00000 3.13968 D91 -0.00119 -0.00000 0.00000 0.00000 0.00000 -0.00119 D92 -3.14033 0.00000 0.00000 -0.00000 -0.00000 -3.14033 D93 3.13330 -0.00000 0.00000 0.00000 0.00000 3.13330 D94 -0.00583 -0.00000 0.00000 0.00000 0.00000 -0.00583 D95 -0.00119 0.00000 0.00000 0.00000 0.00000 -0.00119 D96 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 D97 3.13796 -0.00000 0.00000 0.00000 0.00000 3.13796 D98 -0.00250 0.00000 0.00000 0.00000 0.00000 -0.00250 D99 0.00142 -0.00000 0.00000 -0.00000 -0.00000 0.00142 D100 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D101 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D102 -0.00054 -0.00000 0.00000 -0.00000 -0.00000 -0.00054 D103 0.00073 -0.00000 0.00000 -0.00000 -0.00000 0.00073 D104 3.14114 0.00000 0.00000 0.00000 0.00000 3.14114 D105 -3.14003 -0.00000 0.00000 -0.00000 -0.00000 -3.14003 D106 0.00038 0.00000 0.00000 -0.00000 -0.00000 0.00038 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 0.000014 0.000004 NO Predicted change in Energy=-1.769264D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230414 5.330084 7.763596 2 9 0 -0.203572 7.355439 1.467804 3 9 0 3.054933 10.102381 4.835542 4 8 0 2.795735 5.892482 5.092400 5 1 0 1.848574 5.713665 5.056487 6 7 0 4.825377 6.250006 1.486288 7 7 0 4.794782 8.246441 2.543007 8 7 0 4.713261 7.233238 3.433534 9 7 0 1.924301 7.702738 8.770838 10 7 0 -0.168164 9.200033 15.905347 11 6 0 4.864262 7.603933 1.395712 12 6 0 4.719667 6.055148 2.783242 13 6 0 4.478081 7.503266 4.826042 14 6 0 2.992686 7.285281 5.184377 15 6 0 2.086293 8.055942 4.170262 16 6 0 1.291249 7.347098 3.270543 17 6 0 0.557320 8.048040 2.330692 18 6 0 0.529609 9.442650 2.312411 19 6 0 1.357723 10.111260 3.179554 20 6 0 2.141001 9.441475 4.067295 21 6 0 2.641604 7.810412 6.510101 22 6 0 2.259310 7.094469 7.629692 23 6 0 1.765544 5.490817 9.380487 24 6 0 1.654976 6.829082 9.751420 25 6 0 1.266451 7.316553 11.080810 26 6 0 1.070479 6.442318 12.152849 27 6 0 0.701259 6.922706 13.394993 28 6 0 0.523257 8.296110 13.582262 29 6 0 0.719698 9.179044 12.516709 30 6 0 1.088489 8.688656 11.278693 31 6 0 0.141673 8.795875 14.864538 32 1 0 4.952250 8.129948 0.460013 33 1 0 4.647778 5.110991 3.294413 34 1 0 1.281010 6.268627 3.235129 35 1 0 -0.185308 9.941271 1.667069 36 1 0 2.660957 8.883477 6.635186 37 1 0 1.585623 4.618594 9.986065 38 1 0 1.211444 5.378268 12.027269 39 1 0 0.551845 6.243777 14.221575 40 1 0 0.581601 10.239928 12.665835 41 1 0 1.242819 9.360573 10.447621 42 1 0 4.763421 8.531817 5.012638 43 1 0 5.075292 6.832091 5.440661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.047223 0.000000 3 F 5.659342 5.431870 0.000000 4 O 2.787682 4.926843 4.225684 0.000000 5 H 2.760684 4.448075 4.556857 0.964561 0.000000 6 N 6.854538 5.149044 5.403034 4.153471 4.679246 7 N 6.506587 5.189749 3.424516 4.004587 4.627384 8 N 5.341906 5.296629 3.598286 2.868164 3.626225 9 N 2.595714 7.614642 4.745857 4.191340 4.214090 10 N 9.328333 14.554946 11.564738 11.689500 11.572371 11 C 7.256548 5.074435 4.620427 4.568738 5.105757 12 C 5.614805 5.259222 4.833567 3.010015 3.677966 13 C 4.289982 5.763462 2.963248 2.344325 3.189057 14 C 3.325090 4.902438 2.839298 1.409658 1.948159 15 C 4.512552 3.610743 2.359825 2.456462 2.515586 16 C 5.013771 2.341886 3.626484 2.774625 2.483609 17 C 6.301029 1.342844 4.090558 4.157398 3.814001 18 C 7.037141 2.367988 3.630247 5.046519 4.814037 19 C 6.680918 3.600317 2.371265 4.850251 4.806522 20 C 5.529392 4.075037 1.364651 3.751648 3.867892 21 C 2.809333 5.807477 2.868468 2.389997 2.671748 22 C 1.769695 6.640990 4.181844 2.858387 2.949018 23 C 1.690052 8.364496 6.601936 4.428354 4.330535 24 C 2.555302 8.505854 6.069614 4.887230 4.829496 25 C 3.984870 9.724832 7.068441 6.342534 6.261037 26 C 4.674190 10.799407 8.418853 7.288948 7.175982 27 C 6.048752 11.969287 9.429439 8.624457 8.503458 28 C 6.750450 12.172643 9.283162 9.111495 9.006350 29 C 6.299908 11.236382 8.081225 8.380441 8.302899 30 C 4.993987 9.985011 6.883292 7.000250 6.938599 31 C 8.173000 13.478373 10.524960 10.534155 10.421679 32 H 8.281905 5.310180 5.160965 5.578156 6.049695 33 H 5.085789 5.648863 5.461338 2.696952 3.362092 34 H 4.721148 2.551193 4.517277 2.425970 1.986821 35 H 8.016633 2.593563 4.534792 6.083765 5.787702 36 H 3.753036 6.102644 2.208995 3.368145 3.633176 37 H 2.421021 9.124271 7.665420 5.199531 5.056586 38 H 4.384009 10.835764 8.799808 7.132097 7.007869 39 H 6.734829 12.824396 10.452363 9.407460 9.271536 40 H 7.131417 11.590198 8.212781 9.008862 8.943963 41 H 4.942082 9.313954 5.943859 6.566399 6.536911 42 H 4.922904 6.214558 2.327438 3.293059 4.054656 43 H 3.968045 6.627510 3.891377 2.490086 3.436593 6 7 8 9 10 6 N 0.000000 7 N 2.259058 0.000000 8 N 2.184281 1.351394 0.000000 9 N 7.974418 6.879038 6.040326 0.000000 10 N 15.541795 14.286088 13.536717 7.584295 0.000000 11 C 1.357510 1.316787 2.076760 7.940127 15.440283 12 C 1.315764 2.205701 1.345666 6.810282 14.351685 13 C 3.584025 2.421747 1.437812 4.703509 12.133326 14 C 4.255164 3.338895 2.455308 3.765424 11.340037 15 C 4.238833 3.165464 2.849662 4.616957 12.004322 16 C 4.108192 3.689563 3.427783 5.548016 12.853075 17 C 4.707681 4.247415 4.376301 6.592673 13.642751 18 C 5.415633 4.435741 4.862238 6.832549 13.612996 19 C 5.459035 3.961833 4.427996 6.114281 12.849298 20 C 4.904381 3.285440 3.448839 5.019311 12.063582 21 C 5.695826 4.534769 3.753685 2.374247 9.904368 22 C 6.711128 5.799140 4.863010 1.335828 8.877641 23 C 8.500432 7.969999 6.862311 2.299885 7.750568 24 C 8.871256 7.989275 7.030799 1.340654 6.842227 25 C 10.288748 9.284820 8.388579 2.432668 5.374177 26 C 11.309809 10.463000 9.482714 3.708864 4.818763 27 C 12.620545 11.673681 10.743522 4.846349 3.499141 28 C 13.000284 11.836957 11.030980 5.046268 2.586864 29 C 12.128729 10.814380 10.111319 4.202630 3.503085 30 C 10.761160 9.499705 8.763774 2.821339 4.821474 31 C 14.401254 13.182315 12.410040 6.442506 1.158718 32 H 2.145581 2.092183 3.114969 8.855552 16.307117 33 H 2.144345 3.227579 2.127810 6.642719 14.104937 34 H 3.952383 4.091134 3.570740 5.754526 13.085399 35 H 6.226162 5.333012 5.869397 7.741125 14.257570 36 H 6.175033 4.658858 4.145578 2.549081 9.697424 37 H 9.241414 8.880264 7.717133 3.332180 7.687864 38 H 11.177331 10.536506 9.463399 4.063948 5.616822 39 H 13.433193 12.585791 11.605096 5.807129 3.477492 40 H 12.606007 11.144351 10.552070 4.838510 3.483958 41 H 10.139815 8.737315 8.109682 2.454472 5.639452 42 H 4.200672 2.486263 2.045090 4.782472 11.975732 43 H 4.004791 3.236583 2.078591 4.666567 11.941970 11 12 13 14 15 11 C 0.000000 12 C 2.084437 0.000000 13 C 3.453467 2.515640 0.000000 14 C 4.237725 3.203302 1.543477 0.000000 15 C 3.952157 3.586316 2.540896 1.563297 0.000000 16 C 4.043189 3.696032 3.549629 2.561536 1.394291 17 C 4.429579 4.636977 4.679308 3.828358 2.392036 18 C 4.796919 5.408645 5.066555 4.355362 2.792459 19 C 4.665254 5.283159 4.387390 3.831263 2.395129 20 C 4.234391 4.445843 3.129584 2.573405 1.390431 21 C 5.580306 4.613976 2.510585 1.468525 2.417334 22 C 6.775532 5.533681 3.598682 2.560042 3.594721 23 C 8.821788 7.250446 5.670165 4.725814 5.816287 24 C 8.984306 7.651589 5.716974 4.780739 5.730668 25 C 10.335760 9.075543 7.033601 6.144004 6.998179 26 C 11.465519 10.062605 8.149813 7.277710 8.207153 27 C 12.719175 11.380226 9.382343 8.532076 9.396713 28 C 12.955132 11.800450 9.640572 8.811602 9.543926 29 C 11.972258 10.977198 8.722387 7.906700 8.531830 30 C 10.635149 9.606951 7.384523 6.537287 7.205952 31 C 14.322459 13.207094 11.011206 10.203709 10.894797 32 H 1.077018 3.123505 4.436190 5.183915 4.688831 33 H 3.141129 1.076057 2.845640 3.322474 4.000133 34 H 4.243370 3.474786 3.778439 2.786214 2.171969 35 H 5.570902 6.356617 6.137604 5.433727 3.870479 36 H 5.826137 5.203384 2.912031 2.183832 2.662875 37 H 9.667258 7.985398 6.581298 5.669855 6.774187 38 H 11.459785 9.910492 8.188052 7.323571 8.346728 39 H 13.599622 12.175459 10.260491 9.418778 10.327990 40 H 12.341204 11.502245 9.172471 8.397350 8.899925 41 H 9.906447 9.041959 6.746752 5.922044 6.466742 42 H 3.735410 3.332568 1.083584 2.172291 2.846589 43 H 4.123334 2.791413 1.088527 2.146697 3.470712 16 17 18 19 20 16 C 0.000000 17 C 1.383218 0.000000 18 C 2.426819 1.395005 0.000000 19 C 2.766458 2.370251 1.372862 0.000000 20 C 2.396520 2.732306 2.382478 1.360228 0.000000 21 C 3.540177 4.676341 4.974467 4.246739 2.979643 22 C 4.472487 5.646721 6.064593 5.451386 4.267682 23 C 6.403292 7.595973 8.191594 7.743796 6.631642 24 C 6.511713 7.599862 7.964674 7.351902 6.274559 25 C 7.810366 8.809228 9.052515 8.381441 7.380347 26 C 8.930998 9.965763 10.301880 9.698642 8.690060 27 C 10.150502 11.122313 11.366759 10.721615 9.768471 28 C 10.383737 11.254356 11.328024 10.592801 9.719237 29 C 9.443214 10.249901 10.209472 9.405241 8.572139 30 C 8.122276 8.986615 9.015269 8.227536 7.326581 31 C 11.740579 12.563013 12.574764 11.821500 10.999753 32 H 4.681331 4.777192 4.971350 4.923629 4.757700 33 H 4.033242 5.127072 6.056973 5.986681 5.063040 34 H 1.079101 2.123216 3.389754 3.843800 3.391025 35 H 3.388375 2.139210 1.084526 2.167361 3.379733 36 H 3.944284 4.863323 4.851978 3.891948 2.678764 37 H 7.254628 8.451227 9.125330 8.749280 7.655094 38 H 8.975685 10.078649 10.552846 10.035172 8.985261 39 H 11.031280 12.026990 12.331321 11.727450 10.763833 40 H 9.856144 10.565044 10.384206 9.518847 8.775201 41 H 7.454319 8.250890 8.166826 7.307635 6.443744 42 H 4.061334 5.011802 5.103529 4.177752 2.932275 43 H 4.392451 5.618052 6.104441 5.448474 4.159938 21 22 23 24 25 21 C 0.000000 22 C 1.382826 0.000000 23 C 3.793035 2.425034 0.000000 24 C 3.527406 2.222022 1.393115 0.000000 25 C 4.798575 3.597958 2.544307 1.468283 0.000000 26 C 6.015041 4.722030 3.012384 2.501616 1.397126 27 C 7.207961 5.974590 4.393093 3.767488 2.414540 28 C 7.398565 6.315926 5.202678 4.255386 2.787317 29 C 6.453388 5.531618 4.953049 3.747518 2.414461 30 C 5.091459 4.150598 3.779916 2.472142 1.397675 31 C 8.775956 7.728012 6.605693 5.683514 4.215462 32 H 6.484192 7.728418 9.833360 9.944572 11.271559 33 H 4.653199 5.332318 6.744764 7.321315 8.770738 34 H 3.867009 4.577255 6.213307 6.551031 7.915369 35 H 5.998913 7.045091 9.116424 8.856021 9.880044 36 H 1.080505 2.085884 4.455175 3.865676 4.915635 37 H 4.835817 3.483720 1.076972 2.223988 2.929047 38 H 6.196759 4.835500 2.706501 2.735155 2.157721 39 H 8.141761 6.862364 5.047390 4.641311 3.394984 40 H 6.931034 6.170200 5.894853 4.613006 3.395210 41 H 4.456867 3.756222 4.048089 2.657633 2.139977 42 H 2.695353 3.896859 6.108441 5.917583 7.108331 43 H 2.832604 3.576374 5.317488 5.502837 6.822994 26 27 28 29 30 26 C 0.000000 27 C 1.382035 0.000000 28 C 2.404001 1.397495 0.000000 29 C 2.783004 2.421319 1.397700 0.000000 30 C 2.410499 2.783389 2.404165 1.381727 0.000000 31 C 3.708796 2.445702 1.428146 2.448107 3.710288 32 H 12.435379 13.669019 13.850524 12.821038 11.501506 33 H 9.645797 10.994501 11.532411 10.818023 9.445473 34 H 8.921895 10.197391 10.571095 9.743374 8.401936 35 H 11.125253 12.142568 12.049085 10.913969 9.776243 36 H 6.239670 7.306165 7.292231 6.200658 4.906401 37 H 2.878592 4.208541 5.252178 5.286935 4.299236 38 H 1.080668 2.125146 3.377189 3.863581 3.396197 39 H 2.141969 1.080049 2.149792 3.398608 3.863415 40 H 3.863159 3.398522 2.149807 1.080178 2.141855 41 H 3.384334 3.863093 3.387746 2.141900 1.079801 42 H 8.305807 9.452739 9.564152 8.548782 7.265891 43 H 7.825849 9.078093 9.441930 8.634225 7.309176 31 32 33 34 35 31 C 0.000000 32 H 15.201166 0.000000 33 H 12.951878 4.152184 0.000000 34 H 11.955259 4.964251 3.560725 0.000000 35 H 13.251115 5.579640 7.024143 4.254083 0.000000 36 H 8.606782 6.629524 5.416630 4.505783 5.822571 37 H 6.582869 10.696236 7.375463 6.956331 10.033583 38 H 4.568866 12.464622 9.388430 8.837381 11.406387 39 H 2.663615 14.570580 11.724451 11.010645 13.108413 40 H 2.667043 13.135322 11.430807 10.256638 11.029515 41 H 4.586999 10.725047 8.990055 7.847397 8.914867 42 H 10.885321 4.574227 3.829847 4.517605 6.137533 43 H 10.816954 5.148439 2.784122 4.424752 7.181985 36 37 38 39 40 36 H 0.000000 37 H 5.529373 0.000000 38 H 6.592582 2.209893 0.000000 39 H 8.304798 4.652898 2.449317 0.000000 40 H 6.521688 6.307822 4.943704 4.288407 0.000000 41 H 4.095534 4.776705 4.284276 4.943136 2.476075 42 H 2.678933 7.081432 8.471509 10.381571 8.886883 43 H 3.385866 6.143131 7.773438 9.895057 9.165684 41 42 43 41 H 0.000000 42 H 6.528439 0.000000 43 H 6.793432 1.780319 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3366380 0.0584630 0.0557306 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.4820342206 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.4467882423 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-47478.chk" B after Tr= 0.000009 -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= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1266. Iteration 1 A*A^-1 deviation from orthogonality is 2.93D-15 for 2881 2683. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2158. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 1217 919. Error on total polarization charges = 0.00602 SCF Done: E(RPW6B95D3) = -1756.79213802 A.U. after 4 cycles NFock= 4 Conv=0.68D-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 -0.000000562 -0.000000074 -0.000000236 2 9 -0.000000990 0.000001127 0.000000390 3 9 0.000000402 -0.000000185 -0.000000025 4 8 -0.000000865 -0.000000058 -0.000000235 5 1 -0.000000927 0.000000206 -0.000000088 6 7 -0.000001334 -0.000000444 -0.000000552 7 7 -0.000000522 -0.000000568 -0.000000351 8 7 -0.000000711 -0.000000579 -0.000000437 9 7 0.000000358 -0.000000038 -0.000000073 10 7 0.000002025 0.000000120 0.000000462 11 6 -0.000000935 -0.000000528 -0.000000474 12 6 -0.000001182 -0.000000464 -0.000000528 13 6 -0.000000363 -0.000000573 -0.000000423 14 6 -0.000000341 -0.000000131 -0.000000085 15 6 -0.000000336 0.000000266 0.000000021 16 6 -0.000000685 0.000000506 0.000000155 17 6 -0.000000635 0.000000718 0.000000283 18 6 -0.000000154 0.000000913 0.000000420 19 6 0.000000212 0.000000457 0.000000354 20 6 0.000000133 0.000000247 0.000000131 21 6 -0.000000006 -0.000000130 -0.000000080 22 6 0.000000000 -0.000000046 0.000000007 23 6 -0.000000238 -0.000000114 -0.000000092 24 6 0.000000262 0.000000059 0.000000035 25 6 0.000000609 0.000000056 0.000000145 26 6 0.000000513 -0.000000029 0.000000150 27 6 0.000000882 0.000000028 0.000000228 28 6 0.000001355 0.000000064 0.000000292 29 6 0.000001450 0.000000071 0.000000327 30 6 0.000001078 0.000000075 0.000000257 31 6 0.000001705 0.000000121 0.000000495 32 1 -0.000000921 -0.000000449 -0.000000424 33 1 -0.000001400 -0.000000557 -0.000000581 34 1 -0.000001039 0.000000531 0.000000064 35 1 -0.000000161 0.000001108 0.000000550 36 1 0.000000366 -0.000000171 -0.000000008 37 1 -0.000000456 -0.000000088 -0.000000063 38 1 0.000000167 -0.000000080 0.000000005 39 1 0.000000805 0.000000011 0.000000183 40 1 0.000001799 0.000000111 0.000000446 41 1 0.000001148 0.000000042 0.000000278 42 1 -0.000000016 -0.000000708 -0.000000373 43 1 -0.000000490 -0.000000821 -0.000000548 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002025 RMS 0.000000594 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000125 RMS 0.000000027 Search for a local minimum. Step number 217 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 217 DE= 1.86D-11 DEPred=-1.77D-12 R=-1.05D+01 Trust test=-1.05D+01 RLast= 4.14D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 0 Eigenvalues --- 0.00118 0.00374 0.00562 0.00670 0.01092 Eigenvalues --- 0.01192 0.01448 0.01524 0.01620 0.01842 Eigenvalues --- 0.01854 0.01887 0.01987 0.02093 0.02122 Eigenvalues --- 0.02124 0.02156 0.02182 0.02189 0.02216 Eigenvalues --- 0.02229 0.02235 0.02254 0.02260 0.02309 Eigenvalues --- 0.02316 0.02379 0.02430 0.02508 0.02523 Eigenvalues --- 0.02589 0.03442 0.04340 0.05220 0.05444 Eigenvalues --- 0.05612 0.06220 0.06337 0.07063 0.07480 Eigenvalues --- 0.08066 0.08121 0.09301 0.12795 0.13340 Eigenvalues --- 0.15384 0.15740 0.15838 0.15917 0.15987 Eigenvalues --- 0.16002 0.16007 0.16011 0.16043 0.16127 Eigenvalues --- 0.16250 0.16658 0.19948 0.21680 0.22053 Eigenvalues --- 0.22840 0.23067 0.23343 0.23425 0.23656 Eigenvalues --- 0.23944 0.24360 0.24790 0.24909 0.24939 Eigenvalues --- 0.25208 0.25849 0.25875 0.26305 0.26692 Eigenvalues --- 0.27597 0.31336 0.33003 0.34352 0.34673 Eigenvalues --- 0.34937 0.35396 0.35500 0.35800 0.35862 Eigenvalues --- 0.35884 0.35951 0.35999 0.36098 0.36286 Eigenvalues --- 0.36454 0.36566 0.37041 0.38380 0.39857 Eigenvalues --- 0.40607 0.41202 0.41747 0.42306 0.43012 Eigenvalues --- 0.43751 0.44637 0.45067 0.46122 0.46270 Eigenvalues --- 0.46810 0.47257 0.47452 0.47828 0.49460 Eigenvalues --- 0.49959 0.51695 0.52344 0.52817 0.53536 Eigenvalues --- 0.53623 0.54434 0.54755 0.56347 0.57064 Eigenvalues --- 0.60987 0.67491 1.28703 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 217 216 215 214 213 212 211 210 209 208 RFO step: Lambda=-1.03073318D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.17850229D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002078 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34424 0.00000 0.00000 -0.00000 -0.00000 3.34424 R2 3.19374 0.00000 0.00000 0.00000 0.00000 3.19374 R3 2.53761 -0.00000 0.00000 -0.00000 -0.00000 2.53761 R4 2.57882 -0.00000 0.00000 -0.00000 -0.00000 2.57882 R5 1.82276 0.00000 0.00000 0.00000 0.00000 1.82276 R6 2.66387 0.00000 0.00000 -0.00000 -0.00000 2.66387 R7 2.56532 -0.00000 0.00000 -0.00000 -0.00000 2.56532 R8 2.48643 0.00000 0.00000 -0.00000 -0.00000 2.48643 R9 2.55376 -0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48837 0.00000 0.00000 0.00000 0.00000 2.48837 R11 2.54294 -0.00000 0.00000 -0.00000 -0.00000 2.54294 R12 2.71707 -0.00000 0.00000 -0.00000 -0.00000 2.71707 R13 2.52435 -0.00000 0.00000 -0.00000 -0.00000 2.52435 R14 2.53347 0.00000 0.00000 0.00000 0.00000 2.53347 R15 2.18966 -0.00000 0.00000 -0.00000 -0.00000 2.18966 R16 2.03527 -0.00000 0.00000 -0.00000 -0.00000 2.03527 R17 2.03345 0.00000 0.00000 0.00000 0.00000 2.03345 R18 2.91675 -0.00000 0.00000 -0.00000 -0.00000 2.91675 R19 2.04768 -0.00000 0.00000 -0.00000 -0.00000 2.04768 R20 2.05702 -0.00000 0.00000 -0.00000 -0.00000 2.05702 R21 2.95420 -0.00000 0.00000 0.00000 0.00000 2.95420 R22 2.77511 -0.00000 0.00000 -0.00000 -0.00000 2.77511 R23 2.63483 -0.00000 0.00000 0.00000 0.00000 2.63483 R24 2.62753 -0.00000 0.00000 0.00000 0.00000 2.62753 R25 2.61390 -0.00000 0.00000 -0.00000 -0.00000 2.61390 R26 2.03921 -0.00000 0.00000 0.00000 0.00000 2.03921 R27 2.63618 0.00000 0.00000 0.00000 0.00000 2.63618 R28 2.59433 -0.00000 0.00000 -0.00000 -0.00000 2.59433 R29 2.04946 0.00000 0.00000 0.00000 0.00000 2.04946 R30 2.57046 -0.00000 0.00000 -0.00000 -0.00000 2.57046 R31 2.61316 -0.00000 0.00000 0.00000 0.00000 2.61316 R32 2.04186 -0.00000 0.00000 -0.00000 -0.00000 2.04186 R33 2.63261 0.00000 0.00000 0.00000 0.00000 2.63261 R34 2.03518 0.00000 0.00000 0.00000 0.00000 2.03518 R35 2.77465 0.00000 0.00000 0.00000 0.00000 2.77465 R36 2.64018 0.00000 0.00000 0.00000 0.00000 2.64018 R37 2.64122 0.00000 0.00000 -0.00000 -0.00000 2.64122 R38 2.61167 0.00000 0.00000 0.00000 0.00000 2.61167 R39 2.04217 0.00000 0.00000 0.00000 0.00000 2.04217 R40 2.64088 0.00000 0.00000 0.00000 0.00000 2.64088 R41 2.04100 0.00000 0.00000 0.00000 0.00000 2.04100 R42 2.64127 0.00000 0.00000 0.00000 0.00000 2.64127 R43 2.69881 0.00000 0.00000 0.00000 0.00000 2.69881 R44 2.61109 -0.00000 0.00000 -0.00000 -0.00000 2.61109 R45 2.04124 0.00000 0.00000 0.00000 0.00000 2.04124 R46 2.04053 -0.00000 0.00000 0.00000 0.00000 2.04053 A1 1.55286 -0.00000 0.00000 -0.00000 -0.00000 1.55286 A2 1.89948 0.00000 0.00000 0.00000 0.00000 1.89948 A3 1.78828 -0.00000 0.00000 -0.00000 -0.00000 1.78828 A4 1.78391 0.00000 0.00000 -0.00000 -0.00000 1.78391 A5 1.91521 -0.00000 0.00000 -0.00000 -0.00000 1.91521 A6 2.10281 -0.00000 0.00000 0.00000 0.00000 2.10281 A7 2.25650 0.00000 0.00000 -0.00000 -0.00000 2.25650 A8 1.95894 0.00000 0.00000 -0.00000 -0.00000 1.95894 A9 2.01197 -0.00000 0.00000 0.00000 0.00000 2.01197 A10 2.15007 0.00000 0.00000 0.00000 0.00000 2.15007 A11 2.12112 -0.00000 0.00000 -0.00000 -0.00000 2.12112 A12 1.92524 0.00000 0.00000 0.00000 0.00000 1.92524 A13 2.21875 -0.00000 0.00000 0.00000 0.00000 2.21875 A14 2.13919 -0.00000 0.00000 -0.00000 -0.00000 2.13919 A15 1.93450 -0.00000 0.00000 -0.00000 -0.00000 1.93450 A16 1.87756 0.00000 0.00000 0.00000 0.00000 1.87756 A17 1.91910 0.00000 0.00000 -0.00000 -0.00000 1.91910 A18 1.92570 0.00000 0.00000 0.00000 0.00000 1.92570 A19 1.88581 0.00000 0.00000 -0.00000 -0.00000 1.88581 A20 1.92151 -0.00000 0.00000 -0.00000 -0.00000 1.92151 A21 1.83263 -0.00000 0.00000 0.00000 0.00000 1.83263 A22 1.94308 -0.00000 0.00000 -0.00000 -0.00000 1.94308 A23 1.95931 0.00000 0.00000 0.00000 0.00000 1.95931 A24 1.91532 0.00000 0.00000 0.00000 0.00000 1.91532 A25 1.97051 0.00000 0.00000 0.00000 0.00000 1.97051 A26 1.84495 -0.00000 0.00000 -0.00000 -0.00000 1.84494 A27 2.09276 -0.00000 0.00000 0.00000 0.00000 2.09276 A28 2.11351 -0.00000 0.00000 -0.00000 -0.00000 2.11351 A29 2.07288 0.00000 0.00000 0.00000 0.00000 2.07288 A30 2.07531 -0.00000 0.00000 -0.00000 -0.00000 2.07531 A31 2.13493 0.00000 0.00000 0.00000 0.00000 2.13493 A32 2.07045 0.00000 0.00000 -0.00000 -0.00000 2.07045 A33 2.06678 0.00000 0.00000 0.00000 0.00000 2.06678 A34 2.08972 0.00000 0.00000 0.00000 0.00000 2.08972 A35 2.12474 -0.00000 0.00000 -0.00000 -0.00000 2.12474 A36 2.05626 -0.00000 0.00000 0.00000 0.00000 2.05626 A37 2.07205 -0.00000 0.00000 -0.00000 -0.00000 2.07205 A38 2.15264 0.00000 0.00000 -0.00000 -0.00000 2.15264 A39 2.11738 0.00000 0.00000 -0.00000 -0.00000 2.11738 A40 2.05698 -0.00000 0.00000 -0.00000 -0.00000 2.05698 A41 2.11133 0.00000 0.00000 0.00000 0.00000 2.11133 A42 2.11337 0.00000 0.00000 -0.00000 -0.00000 2.11337 A43 2.22921 -0.00000 0.00000 0.00000 0.00000 2.22921 A44 2.04357 -0.00000 0.00000 -0.00000 -0.00000 2.04357 A45 2.01020 0.00000 0.00000 0.00000 0.00000 2.01020 A46 1.96628 0.00000 0.00000 0.00000 0.00000 1.96628 A47 2.19193 -0.00000 0.00000 -0.00000 -0.00000 2.19193 A48 2.12377 -0.00000 0.00000 0.00000 0.00000 2.12377 A49 1.94758 -0.00000 0.00000 -0.00000 -0.00000 1.94757 A50 2.10236 0.00000 0.00000 0.00000 0.00000 2.10236 A51 2.23321 0.00000 0.00000 -0.00000 -0.00000 2.23321 A52 1.99908 -0.00000 0.00000 0.00000 0.00000 1.99908 A53 2.09328 0.00000 0.00000 0.00000 0.00000 2.09328 A54 2.19076 0.00000 0.00000 -0.00000 -0.00000 2.19076 A55 2.12246 0.00000 0.00000 -0.00000 -0.00000 2.12246 A56 2.08037 -0.00000 0.00000 0.00000 0.00000 2.08037 A57 2.08036 -0.00000 0.00000 0.00000 0.00000 2.08036 A58 2.10554 -0.00000 0.00000 -0.00000 -0.00000 2.10554 A59 2.10442 0.00000 0.00000 -0.00000 -0.00000 2.10442 A60 2.07321 0.00000 0.00000 0.00000 0.00000 2.07321 A61 2.08986 -0.00000 0.00000 -0.00000 -0.00000 2.08986 A62 2.10170 0.00000 0.00000 0.00000 0.00000 2.10170 A63 2.09162 0.00000 0.00000 0.00000 0.00000 2.09162 A64 2.09527 0.00000 0.00000 0.00000 0.00000 2.09527 A65 2.09238 -0.00000 0.00000 -0.00000 -0.00000 2.09238 A66 2.09554 -0.00000 0.00000 -0.00000 -0.00000 2.09554 A67 2.09022 0.00000 0.00000 0.00000 0.00000 2.09022 A68 2.09117 -0.00000 0.00000 -0.00000 -0.00000 2.09117 A69 2.10179 -0.00000 0.00000 0.00000 0.00000 2.10179 A70 2.10512 -0.00000 0.00000 -0.00000 -0.00000 2.10512 A71 2.07568 -0.00000 0.00000 0.00000 0.00000 2.07568 A72 2.10239 0.00000 0.00000 0.00000 0.00000 2.10239 A73 3.14039 0.00000 0.00000 0.00000 0.00000 3.14039 A74 3.14133 -0.00000 0.00000 -0.00000 -0.00000 3.14133 D1 -0.00331 -0.00000 0.00000 0.00000 0.00000 -0.00331 D2 3.08612 0.00000 0.00000 0.00000 0.00000 3.08612 D3 -0.00231 0.00000 0.00000 -0.00000 -0.00000 -0.00231 D4 3.13036 -0.00000 0.00000 -0.00000 -0.00000 3.13036 D5 -2.86312 0.00000 0.00000 0.00000 0.00000 -2.86311 D6 -0.79163 0.00000 0.00000 0.00000 0.00000 -0.79163 D7 1.27285 -0.00000 0.00000 0.00000 0.00000 1.27285 D8 0.00408 0.00000 0.00000 0.00000 0.00000 0.00408 D9 3.13865 0.00000 0.00000 0.00000 0.00000 3.13865 D10 -0.01312 -0.00000 0.00000 -0.00000 -0.00000 -0.01312 D11 3.13016 -0.00000 0.00000 -0.00000 -0.00000 3.13016 D12 -0.01427 0.00000 0.00000 -0.00000 -0.00000 -0.01427 D13 -3.02741 0.00000 0.00000 0.00000 0.00000 -3.02741 D14 0.00631 -0.00000 0.00000 -0.00000 -0.00000 0.00631 D15 -3.12838 -0.00000 0.00000 -0.00000 -0.00000 -3.12838 D16 0.01816 -0.00000 0.00000 0.00000 0.00000 0.01816 D17 -3.12503 0.00000 0.00000 0.00000 0.00000 -3.12503 D18 3.01664 -0.00000 0.00000 -0.00000 -0.00000 3.01664 D19 -0.12655 -0.00000 0.00000 -0.00000 -0.00000 -0.12655 D20 1.74106 -0.00000 0.00000 -0.00000 -0.00000 1.74106 D21 -0.36561 0.00000 0.00000 -0.00000 -0.00000 -0.36561 D22 -2.45820 -0.00000 0.00000 -0.00000 -0.00000 -2.45820 D23 -1.24411 0.00000 0.00000 0.00000 0.00000 -1.24411 D24 2.93240 0.00000 0.00000 0.00000 0.00000 2.93240 D25 0.83981 0.00000 0.00000 0.00000 0.00000 0.83981 D26 0.00822 0.00000 0.00000 0.00000 0.00000 0.00822 D27 -3.08352 -0.00000 0.00000 -0.00000 -0.00000 -3.08352 D28 -0.01022 0.00000 0.00000 -0.00000 -0.00000 -0.01022 D29 -3.14069 0.00000 0.00000 0.00000 0.00000 -3.14069 D30 1.21083 -0.00000 0.00000 0.00000 0.00000 1.21083 D31 -0.87924 0.00000 0.00000 0.00000 0.00000 -0.87924 D32 -2.93236 0.00000 0.00000 0.00000 0.00000 -2.93236 D33 -2.99446 -0.00000 0.00000 0.00000 0.00000 -2.99446 D34 1.19865 -0.00000 0.00000 0.00000 0.00000 1.19865 D35 -0.85447 0.00000 0.00000 0.00000 0.00000 -0.85447 D36 -0.89297 -0.00000 0.00000 0.00000 0.00000 -0.89297 D37 -2.98305 0.00000 0.00000 0.00000 0.00000 -2.98304 D38 1.24702 0.00000 0.00000 0.00000 0.00000 1.24702 D39 -0.07082 0.00000 0.00000 0.00000 0.00000 -0.07081 D40 -3.11477 0.00000 0.00000 0.00000 0.00000 -3.11477 D41 1.95042 0.00000 0.00000 0.00001 0.00001 1.95042 D42 -1.09354 -0.00000 0.00000 0.00000 0.00000 -1.09354 D43 -2.20289 0.00000 0.00000 0.00001 0.00001 -2.20288 D44 1.03634 0.00000 0.00000 0.00000 0.00000 1.03634 D45 0.08882 0.00000 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0.00000 0.00000 -3.10264 D64 0.10828 0.00000 0.00000 0.00000 0.00000 0.10829 D65 0.10687 0.00000 0.00000 0.00000 0.00000 0.10687 D66 -2.96539 0.00000 0.00000 0.00000 0.00000 -2.96538 D67 -0.04617 -0.00000 0.00000 -0.00000 -0.00000 -0.04617 D68 3.02264 -0.00000 0.00000 -0.00000 -0.00000 3.02264 D69 3.03001 0.00000 0.00000 -0.00000 -0.00000 3.03001 D70 -0.05150 0.00000 0.00000 -0.00000 -0.00000 -0.05150 D71 0.09394 0.00000 0.00000 0.00000 0.00000 0.09394 D72 -3.10423 0.00000 0.00000 0.00001 0.00001 -3.10422 D73 -3.07043 0.00000 0.00000 0.00000 0.00000 -3.07043 D74 0.01459 0.00000 0.00000 0.00000 0.00000 0.01459 D75 0.00762 -0.00000 0.00000 0.00000 0.00000 0.00763 D76 3.13738 -0.00000 0.00000 -0.00000 -0.00000 3.13737 D77 -3.12421 0.00000 0.00000 0.00000 0.00000 -3.12421 D78 0.00554 -0.00000 0.00000 0.00000 0.00000 0.00554 D79 -3.06105 0.00000 0.00000 0.00003 0.00003 -3.06103 D80 0.08039 0.00000 0.00000 0.00003 0.00003 0.08042 D81 0.09297 0.00000 0.00000 0.00003 0.00003 0.09300 D82 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-0.00000 0.00000 -0.00000 -0.00000 -3.14100 D101 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D102 -0.00054 0.00000 0.00000 -0.00000 -0.00000 -0.00054 D103 0.00073 0.00000 0.00000 0.00000 0.00000 0.00073 D104 3.14114 -0.00000 0.00000 -0.00000 -0.00000 3.14114 D105 -3.14003 0.00000 0.00000 0.00000 0.00000 -3.14003 D106 0.00038 -0.00000 0.00000 0.00000 0.00000 0.00038 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 0.000021 0.000004 NO Predicted change in Energy=-3.962710D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230415 5.330082 7.763595 2 9 0 -0.203592 7.355454 1.467834 3 9 0 3.054962 10.102375 4.835541 4 8 0 2.795742 5.892479 5.092399 5 1 0 1.848581 5.713665 5.056489 6 7 0 4.825362 6.250004 1.486275 7 7 0 4.794783 8.246436 2.543000 8 7 0 4.713263 7.233231 3.433525 9 7 0 1.924315 7.702738 8.770838 10 7 0 -0.168192 9.200036 15.905335 11 6 0 4.864252 7.603931 1.395703 12 6 0 4.719660 6.055143 2.783229 13 6 0 4.478093 7.503255 4.826035 14 6 0 2.992700 7.285276 5.184378 15 6 0 2.086303 8.055943 4.170270 16 6 0 1.291246 7.347104 3.270559 17 6 0 0.557312 8.048050 2.330715 18 6 0 0.529609 9.442660 2.312436 19 6 0 1.357736 10.111265 3.179570 20 6 0 2.141018 9.441476 4.067303 21 6 0 2.641625 7.810408 6.510103 22 6 0 2.259323 7.094467 7.629693 23 6 0 1.765540 5.490817 9.380485 24 6 0 1.654981 6.829082 9.751419 25 6 0 1.266452 7.316554 11.080807 26 6 0 1.070503 6.442322 12.152852 27 6 0 0.701276 6.922711 13.394995 28 6 0 0.523244 8.296112 13.582255 29 6 0 0.719663 9.179043 12.516695 30 6 0 1.088461 8.688655 11.278682 31 6 0 0.141653 8.795878 14.864528 32 1 0 4.952235 8.129949 0.460005 33 1 0 4.647769 5.110984 3.294398 34 1 0 1.281000 6.268632 3.235144 35 1 0 -0.185313 9.941286 1.667102 36 1 0 2.660985 8.883473 6.635189 37 1 0 1.585608 4.618595 9.986061 38 1 0 1.211493 5.378275 12.027280 39 1 0 0.551880 6.243784 14.221582 40 1 0 0.581542 10.239925 12.665814 41 1 0 1.242773 9.360569 10.447604 42 1 0 4.763439 8.531805 5.012633 43 1 0 5.075305 6.832076 5.440648 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.047208 0.000000 3 F 5.659343 5.431869 0.000000 4 O 2.787682 4.926842 4.225683 0.000000 5 H 2.760681 4.448071 4.556858 0.964561 0.000000 6 N 6.854543 5.149052 5.403024 4.153470 4.679243 7 N 6.506591 5.189758 3.424505 4.004587 4.627382 8 N 5.341912 5.296635 3.598278 2.868165 3.626224 9 N 2.595714 7.614622 4.745859 4.191340 4.214088 10 N 9.328332 14.554902 11.564743 11.689500 11.572364 11 C 7.256551 5.074444 4.620416 4.568738 5.105755 12 C 5.614811 5.259228 4.833559 3.010015 3.677963 13 C 4.289989 5.763466 2.963244 2.344325 3.189057 14 C 3.325090 4.902439 2.839298 1.409658 1.948160 15 C 4.512547 3.610743 2.359824 2.456462 2.515584 16 C 5.013760 2.341886 3.626484 2.774625 2.483605 17 C 6.301017 1.342844 4.090558 4.157398 3.813997 18 C 7.037129 2.367988 3.630247 5.046518 4.814034 19 C 6.680911 3.600317 2.371265 4.850251 4.806521 20 C 5.529388 4.075037 1.364650 3.751648 3.867892 21 C 2.809333 5.807471 2.868470 2.389997 2.671749 22 C 1.769695 6.640977 4.181846 2.858387 2.949017 23 C 1.690052 8.364473 6.601939 4.428355 4.330531 24 C 2.555302 8.505830 6.069616 4.887231 4.829493 25 C 3.984870 9.724803 7.068444 6.342534 6.261033 26 C 4.674190 10.799387 8.418854 7.288949 7.175982 27 C 6.048751 11.969262 9.429441 8.624457 8.503457 28 C 6.750449 12.172605 9.283167 9.111495 9.006344 29 C 6.299907 11.236335 8.081231 8.380440 8.302890 30 C 4.993987 9.984967 6.883298 7.000250 6.938590 31 C 8.172999 13.478332 10.524965 10.534155 10.421673 32 H 8.281908 5.310190 5.160953 5.578155 6.049692 33 H 5.085797 5.648866 5.461332 2.696952 3.362090 34 H 4.721137 2.551192 4.517277 2.425970 1.986815 35 H 8.016619 2.593563 4.534792 6.083765 5.787698 36 H 3.753036 6.102639 2.208998 3.368145 3.633177 37 H 2.421022 9.124244 7.665423 5.199532 5.056581 38 H 4.384009 10.835756 8.799807 7.132098 7.007873 39 H 6.734829 12.824377 10.452364 9.407460 9.271537 40 H 7.131416 11.590142 8.212789 9.008862 8.943951 41 H 4.942082 9.313900 5.943867 6.566398 6.536898 42 H 4.922909 6.214564 2.327434 3.293059 4.054656 43 H 3.968056 6.627513 3.891375 2.490086 3.436593 6 7 8 9 10 6 N 0.000000 7 N 2.259058 0.000000 8 N 2.184281 1.351394 0.000000 9 N 7.974420 6.879038 6.040330 0.000000 10 N 15.541801 14.286094 13.536727 7.584295 0.000000 11 C 1.357510 1.316787 2.076760 7.940126 15.440287 12 C 1.315764 2.205701 1.345665 6.810285 14.351694 13 C 3.584025 2.421747 1.437812 4.703514 12.133339 14 C 4.255162 3.338894 2.455307 3.765424 11.340038 15 C 4.238831 3.165464 2.849661 4.616949 12.004310 16 C 4.108196 3.689568 3.427788 5.548002 12.853049 17 C 4.707685 4.247421 4.376306 6.592656 13.642717 18 C 5.415634 4.435744 4.862241 6.832532 13.612961 19 C 5.459031 3.961831 4.427995 6.114270 12.849276 20 C 4.904375 3.285436 3.448835 5.019304 12.063571 21 C 5.695824 4.534768 3.753685 2.374247 9.904369 22 C 6.711129 5.799141 4.863014 1.335828 8.877641 23 C 8.500437 7.970003 6.862318 2.299885 7.750567 24 C 8.871260 7.989277 7.030804 1.340654 6.842227 25 C 10.288752 9.284824 8.388586 2.432669 5.374177 26 C 11.309811 10.463000 9.482717 3.708863 4.818763 27 C 12.620548 11.673682 10.743526 4.846349 3.499141 28 C 13.000289 11.836962 11.030988 5.046268 2.586864 29 C 12.128735 10.814387 10.111331 4.202631 3.503085 30 C 10.761165 9.499712 8.763785 2.821341 4.821474 31 C 14.401259 13.182320 12.410049 6.442507 1.158718 32 H 2.145581 2.092183 3.114969 8.855550 16.307118 33 H 2.144345 3.227579 2.127810 6.642724 14.104948 34 H 3.952391 4.091142 3.570747 5.754513 13.085374 35 H 6.226164 5.333017 5.869401 7.741104 14.257525 36 H 6.175030 4.658854 4.145575 2.549082 9.697426 37 H 9.241422 8.880270 7.717142 3.332180 7.687861 38 H 11.177332 10.536503 9.463397 4.063946 5.616823 39 H 13.433196 12.585791 11.605098 5.807128 3.477492 40 H 12.606014 11.144361 10.552085 4.838512 3.483958 41 H 10.139822 8.737325 8.109697 2.454475 5.639452 42 H 4.200672 2.486263 2.045090 4.782477 11.975746 43 H 4.004790 3.236583 2.078591 4.666579 11.941992 11 12 13 14 15 11 C 0.000000 12 C 2.084437 0.000000 13 C 3.453467 2.515639 0.000000 14 C 4.237724 3.203301 1.543476 0.000000 15 C 3.952156 3.586314 2.540897 1.563297 0.000000 16 C 4.043194 3.696035 3.549632 2.561537 1.394291 17 C 4.429585 4.636980 4.679311 3.828358 2.392036 18 C 4.796921 5.408645 5.066558 4.355362 2.792459 19 C 4.665250 5.283157 4.387390 3.831263 2.395129 20 C 4.234385 4.445839 3.129583 2.573405 1.390431 21 C 5.580304 4.613976 2.510586 1.468524 2.417331 22 C 6.775532 5.533684 3.598686 2.560042 3.594716 23 C 8.821792 7.250454 5.670174 4.725814 5.816279 24 C 8.984308 7.651595 5.716981 4.780739 5.730659 25 C 10.335762 9.075550 7.033610 6.144004 6.998169 26 C 11.465519 10.062609 8.149816 7.277709 8.207146 27 C 12.719176 11.380231 9.382348 8.532075 9.396705 28 C 12.955134 11.800458 9.640583 8.811602 9.543914 29 C 11.972262 10.977208 8.722403 7.906701 8.531816 30 C 10.635153 9.606961 7.384540 6.537288 7.205937 31 C 14.322462 13.207103 11.011218 10.203710 10.894784 32 H 1.077018 3.123504 4.436190 5.183913 4.688829 33 H 3.141129 1.076057 2.845640 3.322473 4.000131 34 H 4.243378 3.474793 3.778443 2.786214 2.171969 35 H 5.570906 6.356619 6.137607 5.433727 3.870479 36 H 5.826132 5.203382 2.912030 2.183831 2.662873 37 H 9.667264 7.985408 6.581307 5.669855 6.774178 38 H 11.459783 9.910493 8.188049 7.323569 8.346724 39 H 13.599622 12.175463 10.260493 9.418777 10.327984 40 H 12.341210 11.502257 9.172492 8.397352 8.899908 41 H 9.906452 9.041971 6.746773 5.922047 6.466724 42 H 3.735411 3.332568 1.083584 2.172291 2.846591 43 H 4.123334 2.791412 1.088527 2.146697 3.470712 16 17 18 19 20 16 C 0.000000 17 C 1.383217 0.000000 18 C 2.426819 1.395006 0.000000 19 C 2.766458 2.370251 1.372861 0.000000 20 C 2.396520 2.732307 2.382478 1.360228 0.000000 21 C 3.540172 4.676336 4.974462 4.246736 2.979641 22 C 4.472477 5.646709 6.064582 5.451378 4.267677 23 C 6.403277 7.595954 8.191576 7.743784 6.631636 24 C 6.511697 7.599842 7.964655 7.351889 6.274552 25 C 7.810347 8.809203 9.052491 8.381425 7.380338 26 C 8.930985 9.965747 10.301864 9.698631 8.690054 27 C 10.150487 11.122293 11.366738 10.721601 9.768464 28 C 10.383714 11.254325 11.327994 10.592781 9.719227 29 C 9.443185 10.249863 10.209433 9.405216 8.572127 30 C 8.122248 8.986579 9.015232 8.227511 7.326568 31 C 11.740555 12.562981 12.574731 11.821478 10.999742 32 H 4.681336 4.777198 4.971352 4.923625 4.757693 33 H 4.033243 5.127073 6.056972 5.986678 5.063037 34 H 1.079101 2.123215 3.389754 3.843801 3.391026 35 H 3.388375 2.139210 1.084526 2.167361 3.379733 36 H 3.944281 4.863318 4.851974 3.891945 2.678763 37 H 7.254611 8.451206 9.125310 8.749267 7.655087 38 H 8.975679 10.078642 10.552838 10.035166 8.985258 39 H 11.031269 12.026975 12.331305 11.727440 10.763828 40 H 9.856111 10.564998 10.384160 9.518816 8.775186 41 H 7.454286 8.250846 8.166781 7.307604 6.443729 42 H 4.061338 5.011807 5.103533 4.177754 2.932276 43 H 4.392453 5.618054 6.104442 5.448474 4.159937 21 22 23 24 25 21 C 0.000000 22 C 1.382826 0.000000 23 C 3.793036 2.425034 0.000000 24 C 3.527406 2.222022 1.393115 0.000000 25 C 4.798575 3.597958 2.544307 1.468283 0.000000 26 C 6.015040 4.722029 3.012384 2.501616 1.397126 27 C 7.207961 5.974590 4.393093 3.767488 2.414540 28 C 7.398566 6.315926 5.202677 4.255386 2.787317 29 C 6.453391 5.531619 4.953048 3.747518 2.414460 30 C 5.091461 4.150599 3.779914 2.472142 1.397675 31 C 8.775957 7.728012 6.605692 5.683514 4.215462 32 H 6.484190 7.728417 9.833362 9.944572 11.271559 33 H 4.653199 5.332322 6.744774 7.321322 8.770747 34 H 3.867005 4.577245 6.213292 6.551015 7.915350 35 H 5.998907 7.045078 9.116402 8.855997 9.880014 36 H 1.080505 2.085884 4.455176 3.865676 4.915636 37 H 4.835817 3.483720 1.076972 2.223988 2.929046 38 H 6.196756 4.835498 2.706503 2.735154 2.157721 39 H 8.141760 6.862363 5.047391 4.641311 3.394985 40 H 6.931037 6.170201 5.894851 4.613006 3.395210 41 H 4.456872 3.756224 4.048087 2.657634 2.139977 42 H 2.695353 3.896863 6.108448 5.917590 7.108340 43 H 2.832607 3.576383 5.317503 5.502851 6.823010 26 27 28 29 30 26 C 0.000000 27 C 1.382035 0.000000 28 C 2.404001 1.397495 0.000000 29 C 2.783004 2.421319 1.397700 0.000000 30 C 2.410499 2.783389 2.404165 1.381727 0.000000 31 C 3.708796 2.445703 1.428146 2.448107 3.710288 32 H 12.435378 13.669018 13.850525 12.821040 11.501508 33 H 9.645803 10.994509 11.532422 10.818036 9.445485 34 H 8.921883 10.197375 10.571072 9.743345 8.401909 35 H 11.125232 12.142542 12.049046 10.913921 9.776198 36 H 6.239669 7.306164 7.292233 6.200663 4.906405 37 H 2.878593 4.208541 5.252176 5.286932 4.299233 38 H 1.080668 2.125146 3.377189 3.863582 3.396197 39 H 2.141969 1.080049 2.149792 3.398608 3.863415 40 H 3.863159 3.398522 2.149807 1.080178 2.141855 41 H 3.384334 3.863093 3.387746 2.141900 1.079801 42 H 8.305809 9.452743 9.564164 8.548801 7.265909 43 H 7.825857 9.078105 9.441950 8.634253 7.309203 31 32 33 34 35 31 C 0.000000 32 H 15.201167 0.000000 33 H 12.951889 4.152184 0.000000 34 H 11.955235 4.964259 3.560730 0.000000 35 H 13.251073 5.579645 7.024144 4.254082 0.000000 36 H 8.606784 6.629519 5.416628 4.505780 5.822566 37 H 6.582867 10.696240 7.375476 6.956313 10.033558 38 H 4.568867 12.464619 9.388433 8.837376 11.406377 39 H 2.663615 14.570579 11.724458 11.010634 13.108392 40 H 2.667043 13.135325 11.430822 10.256605 11.029458 41 H 4.586999 10.725049 8.990069 7.847364 8.914813 42 H 10.885334 4.574227 3.829846 4.517610 6.137538 43 H 10.816976 5.148439 2.784121 4.424755 7.181987 36 37 38 39 40 36 H 0.000000 37 H 5.529373 0.000000 38 H 6.592578 2.209898 0.000000 39 H 8.304797 4.652899 2.449318 0.000000 40 H 6.521694 6.307819 4.943704 4.288407 0.000000 41 H 4.095542 4.776702 4.284276 4.943136 2.476075 42 H 2.678931 7.081442 8.471502 10.381571 8.886908 43 H 3.385867 6.143148 7.773436 9.895063 9.165717 41 42 43 41 H 0.000000 42 H 6.528465 0.000000 43 H 6.793467 1.780319 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3366375 0.0584631 0.0557307 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.4824717961 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.4472258151 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-47478.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= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 615. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 1198 771. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 615. Iteration 1 A^-1*A deviation from orthogonality is 2.42D-15 for 2053 1761. Error on total polarization charges = 0.00602 SCF Done: E(RPW6B95D3) = -1756.79213802 A.U. after 5 cycles NFock= 5 Conv=0.50D-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 -0.000000565 -0.000000074 -0.000000155 2 9 -0.000001006 0.000001098 0.000000358 3 9 0.000000494 -0.000000112 0.000000058 4 8 -0.000000843 -0.000000117 -0.000000200 5 1 -0.000000861 0.000000243 -0.000000049 6 7 -0.000001357 -0.000000508 -0.000000535 7 7 -0.000000536 -0.000000519 -0.000000446 8 7 -0.000000673 -0.000000566 -0.000000493 9 7 0.000000363 -0.000000087 0.000000112 10 7 0.000002028 0.000000135 0.000000528 11 6 -0.000000897 -0.000000422 -0.000000433 12 6 -0.000001170 -0.000000606 -0.000000512 13 6 -0.000000392 -0.000000614 -0.000000346 14 6 -0.000000470 -0.000000073 -0.000000214 15 6 -0.000000306 0.000000141 0.000000054 16 6 -0.000000657 0.000000570 0.000000146 17 6 -0.000000590 0.000000957 0.000000339 18 6 -0.000000211 0.000000763 0.000000396 19 6 0.000000135 0.000000516 0.000000251 20 6 0.000000059 0.000000127 0.000000118 21 6 0.000000004 -0.000000143 -0.000000042 22 6 -0.000000074 -0.000000054 -0.000000131 23 6 -0.000000266 -0.000000031 -0.000000047 24 6 0.000000203 -0.000000021 0.000000051 25 6 0.000000613 -0.000000043 0.000000138 26 6 0.000000521 0.000000003 0.000000062 27 6 0.000000869 0.000000009 0.000000183 28 6 0.000001346 0.000000070 0.000000327 29 6 0.000001452 0.000000097 0.000000366 30 6 0.000001096 0.000000017 0.000000246 31 6 0.000001723 0.000000103 0.000000402 32 1 -0.000000907 -0.000000445 -0.000000443 33 1 -0.000001383 -0.000000523 -0.000000595 34 1 -0.000001039 0.000000534 0.000000047 35 1 -0.000000108 0.000001084 0.000000564 36 1 0.000000367 -0.000000146 0.000000014 37 1 -0.000000396 -0.000000004 -0.000000112 38 1 0.000000153 -0.000000026 0.000000012 39 1 0.000000798 0.000000015 0.000000183 40 1 0.000001823 0.000000113 0.000000452 41 1 0.000001174 0.000000061 0.000000272 42 1 -0.000000026 -0.000000699 -0.000000382 43 1 -0.000000487 -0.000000822 -0.000000541 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002028 RMS 0.000000594 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 0.000000026 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= 4.55D-13 DEPred=-3.96D-12 R=-1.15D-01 Trust test=-1.15D-01 RLast= 6.62D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 0 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 Eigenvalues --- 0.00118 0.00374 0.00562 0.00670 0.01092 Eigenvalues --- 0.01192 0.01448 0.01524 0.01620 0.01842 Eigenvalues --- 0.01854 0.01887 0.01987 0.02093 0.02122 Eigenvalues --- 0.02124 0.02156 0.02182 0.02189 0.02216 Eigenvalues --- 0.02229 0.02235 0.02254 0.02260 0.02309 Eigenvalues --- 0.02316 0.02379 0.02430 0.02508 0.02523 Eigenvalues --- 0.02589 0.03442 0.04340 0.05220 0.05444 Eigenvalues --- 0.05612 0.06220 0.06337 0.07063 0.07480 Eigenvalues --- 0.08066 0.08121 0.09301 0.12795 0.13340 Eigenvalues --- 0.15384 0.15740 0.15838 0.15917 0.15987 Eigenvalues --- 0.16002 0.16007 0.16011 0.16043 0.16127 Eigenvalues --- 0.16250 0.16658 0.19948 0.21680 0.22053 Eigenvalues --- 0.22840 0.23067 0.23343 0.23425 0.23656 Eigenvalues --- 0.23944 0.24360 0.24790 0.24909 0.24939 Eigenvalues --- 0.25208 0.25849 0.25875 0.26305 0.26692 Eigenvalues --- 0.27597 0.31336 0.33003 0.34352 0.34673 Eigenvalues --- 0.34937 0.35396 0.35500 0.35800 0.35862 Eigenvalues --- 0.35884 0.35951 0.35999 0.36098 0.36286 Eigenvalues --- 0.36454 0.36566 0.37041 0.38380 0.39857 Eigenvalues --- 0.40607 0.41202 0.41747 0.42306 0.43012 Eigenvalues --- 0.43751 0.44637 0.45067 0.46122 0.46270 Eigenvalues --- 0.46810 0.47257 0.47452 0.47828 0.49460 Eigenvalues --- 0.49959 0.51695 0.52344 0.52817 0.53536 Eigenvalues --- 0.53623 0.54434 0.54755 0.56347 0.57064 Eigenvalues --- 0.60987 0.67491 1.28703 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 218 217 216 215 214 213 212 211 210 209 RFO step: Lambda=-1.29040436D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.17850229D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003078 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34424 -0.00000 0.00000 -0.00000 -0.00000 3.34424 R2 3.19374 0.00000 0.00000 -0.00000 -0.00000 3.19374 R3 2.53761 0.00000 0.00000 0.00000 0.00000 2.53761 R4 2.57882 0.00000 0.00000 0.00000 0.00000 2.57882 R5 1.82276 -0.00000 0.00000 -0.00000 -0.00000 1.82276 R6 2.66387 0.00000 0.00000 0.00000 0.00000 2.66387 R7 2.56532 0.00000 0.00000 0.00000 0.00000 2.56532 R8 2.48643 0.00000 0.00000 0.00000 0.00000 2.48643 R9 2.55376 0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48837 -0.00000 0.00000 -0.00000 -0.00000 2.48837 R11 2.54294 0.00000 0.00000 0.00000 0.00000 2.54294 R12 2.71707 0.00000 0.00000 0.00000 0.00000 2.71707 R13 2.52435 0.00000 0.00000 0.00000 0.00000 2.52435 R14 2.53347 -0.00000 0.00000 -0.00000 -0.00000 2.53347 R15 2.18966 0.00000 0.00000 0.00000 0.00000 2.18966 R16 2.03527 0.00000 0.00000 0.00000 0.00000 2.03527 R17 2.03345 -0.00000 0.00000 -0.00000 -0.00000 2.03345 R18 2.91675 0.00000 0.00000 0.00000 0.00000 2.91675 R19 2.04768 -0.00000 0.00000 0.00000 0.00000 2.04768 R20 2.05702 -0.00000 0.00000 -0.00000 -0.00000 2.05702 R21 2.95420 -0.00000 0.00000 -0.00000 -0.00000 2.95420 R22 2.77511 0.00000 0.00000 0.00000 0.00000 2.77511 R23 2.63483 -0.00000 0.00000 -0.00000 -0.00000 2.63483 R24 2.62753 -0.00000 0.00000 -0.00000 -0.00000 2.62753 R25 2.61390 0.00000 0.00000 0.00000 0.00000 2.61390 R26 2.03921 -0.00000 0.00000 -0.00000 -0.00000 2.03921 R27 2.63618 -0.00000 0.00000 -0.00000 -0.00000 2.63618 R28 2.59433 -0.00000 0.00000 0.00000 0.00000 2.59433 R29 2.04946 -0.00000 0.00000 -0.00000 -0.00000 2.04946 R30 2.57046 0.00000 0.00000 0.00000 0.00000 2.57046 R31 2.61316 -0.00000 0.00000 -0.00000 -0.00000 2.61316 R32 2.04186 -0.00000 0.00000 -0.00000 -0.00000 2.04186 R33 2.63261 -0.00000 0.00000 0.00000 0.00000 2.63261 R34 2.03518 -0.00000 0.00000 -0.00000 -0.00000 2.03518 R35 2.77465 -0.00000 0.00000 0.00000 0.00000 2.77465 R36 2.64018 -0.00000 0.00000 -0.00000 -0.00000 2.64018 R37 2.64122 -0.00000 0.00000 0.00000 0.00000 2.64122 R38 2.61167 -0.00000 0.00000 -0.00000 -0.00000 2.61167 R39 2.04217 -0.00000 0.00000 -0.00000 -0.00000 2.04217 R40 2.64088 0.00000 0.00000 -0.00000 -0.00000 2.64088 R41 2.04100 0.00000 0.00000 0.00000 0.00000 2.04100 R42 2.64127 0.00000 0.00000 -0.00000 -0.00000 2.64127 R43 2.69881 0.00000 0.00000 -0.00000 -0.00000 2.69881 R44 2.61109 0.00000 0.00000 0.00000 0.00000 2.61109 R45 2.04124 0.00000 0.00000 -0.00000 -0.00000 2.04124 R46 2.04053 0.00000 0.00000 -0.00000 -0.00000 2.04053 A1 1.55286 0.00000 0.00000 0.00000 0.00000 1.55286 A2 1.89948 -0.00000 0.00000 -0.00000 -0.00000 1.89948 A3 1.78828 0.00000 0.00000 0.00000 0.00000 1.78828 A4 1.78391 0.00000 0.00000 0.00000 0.00000 1.78391 A5 1.91521 0.00000 0.00000 0.00000 0.00000 1.91521 A6 2.10281 0.00000 0.00000 -0.00000 -0.00000 2.10281 A7 2.25650 -0.00000 0.00000 0.00000 0.00000 2.25650 A8 1.95894 0.00000 0.00000 0.00000 0.00000 1.95894 A9 2.01197 -0.00000 0.00000 -0.00000 -0.00000 2.01197 A10 2.15007 -0.00000 0.00000 -0.00000 -0.00000 2.15007 A11 2.12112 0.00000 0.00000 0.00000 0.00000 2.12112 A12 1.92524 -0.00000 0.00000 -0.00000 -0.00000 1.92524 A13 2.21875 0.00000 0.00000 0.00000 0.00000 2.21875 A14 2.13919 0.00000 0.00000 0.00000 0.00000 2.13919 A15 1.93450 0.00000 0.00000 0.00000 0.00000 1.93450 A16 1.87756 -0.00000 0.00000 -0.00000 -0.00000 1.87756 A17 1.91910 -0.00000 0.00000 0.00000 0.00000 1.91910 A18 1.92570 -0.00000 0.00000 -0.00000 -0.00000 1.92570 A19 1.88581 -0.00000 0.00000 0.00000 0.00000 1.88581 A20 1.92151 0.00000 0.00000 0.00000 0.00000 1.92151 A21 1.83263 0.00000 0.00000 -0.00000 -0.00000 1.83263 A22 1.94308 0.00000 0.00000 0.00000 0.00000 1.94308 A23 1.95931 -0.00000 0.00000 -0.00000 -0.00000 1.95931 A24 1.91532 -0.00000 0.00000 -0.00000 -0.00000 1.91532 A25 1.97051 -0.00000 0.00000 -0.00000 -0.00000 1.97051 A26 1.84494 0.00000 0.00000 0.00000 0.00000 1.84495 A27 2.09276 0.00000 0.00000 0.00000 0.00000 2.09276 A28 2.11351 0.00000 0.00000 -0.00000 -0.00000 2.11351 A29 2.07288 -0.00000 0.00000 -0.00000 -0.00000 2.07288 A30 2.07531 0.00000 0.00000 0.00000 0.00000 2.07531 A31 2.13493 0.00000 0.00000 -0.00000 -0.00000 2.13493 A32 2.07045 -0.00000 0.00000 0.00000 0.00000 2.07045 A33 2.06678 -0.00000 0.00000 -0.00000 -0.00000 2.06678 A34 2.08972 -0.00000 0.00000 -0.00000 -0.00000 2.08972 A35 2.12474 0.00000 0.00000 0.00000 0.00000 2.12474 A36 2.05626 -0.00000 0.00000 -0.00000 -0.00000 2.05626 A37 2.07205 0.00000 0.00000 0.00000 0.00000 2.07205 A38 2.15264 0.00000 0.00000 0.00000 0.00000 2.15264 A39 2.11738 -0.00000 0.00000 -0.00000 -0.00000 2.11738 A40 2.05698 -0.00000 0.00000 0.00000 0.00000 2.05698 A41 2.11133 -0.00000 0.00000 -0.00000 -0.00000 2.11133 A42 2.11337 0.00000 0.00000 0.00000 0.00000 2.11337 A43 2.22921 -0.00000 0.00000 -0.00000 -0.00000 2.22921 A44 2.04357 0.00000 0.00000 0.00000 0.00000 2.04357 A45 2.01020 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2.09162 A64 2.09527 -0.00000 0.00000 -0.00000 -0.00000 2.09527 A65 2.09238 0.00000 0.00000 0.00000 0.00000 2.09238 A66 2.09554 0.00000 0.00000 0.00000 0.00000 2.09554 A67 2.09022 -0.00000 0.00000 -0.00000 -0.00000 2.09022 A68 2.09117 0.00000 0.00000 0.00000 0.00000 2.09117 A69 2.10179 0.00000 0.00000 -0.00000 -0.00000 2.10179 A70 2.10512 0.00000 0.00000 0.00000 0.00000 2.10512 A71 2.07568 0.00000 0.00000 -0.00000 -0.00000 2.07568 A72 2.10239 -0.00000 0.00000 -0.00000 -0.00000 2.10239 A73 3.14039 -0.00000 0.00000 -0.00000 -0.00000 3.14039 A74 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D1 -0.00331 0.00000 0.00000 0.00000 0.00000 -0.00331 D2 3.08612 -0.00000 0.00000 -0.00000 -0.00000 3.08612 D3 -0.00231 -0.00000 0.00000 0.00000 0.00000 -0.00231 D4 3.13036 0.00000 0.00000 0.00001 0.00001 3.13036 D5 -2.86311 -0.00000 0.00000 -0.00000 -0.00000 -2.86312 D6 -0.79163 -0.00000 0.00000 -0.00000 -0.00000 -0.79163 D7 1.27285 0.00000 0.00000 -0.00000 -0.00000 1.27285 D8 0.00408 -0.00000 0.00000 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0.00822 D27 -3.08352 0.00000 0.00000 0.00000 0.00000 -3.08352 D28 -0.01022 -0.00000 0.00000 0.00000 0.00000 -0.01022 D29 -3.14069 -0.00000 0.00000 -0.00000 -0.00000 -3.14069 D30 1.21083 0.00000 0.00000 -0.00000 -0.00000 1.21083 D31 -0.87924 0.00000 0.00000 -0.00000 -0.00000 -0.87924 D32 -2.93236 -0.00000 0.00000 -0.00000 -0.00000 -2.93236 D33 -2.99446 0.00000 0.00000 -0.00000 -0.00000 -2.99446 D34 1.19865 0.00000 0.00000 -0.00000 -0.00000 1.19865 D35 -0.85447 -0.00000 0.00000 -0.00000 -0.00000 -0.85447 D36 -0.89297 0.00000 0.00000 -0.00000 -0.00000 -0.89297 D37 -2.98304 -0.00000 0.00000 -0.00000 -0.00000 -2.98304 D38 1.24702 -0.00000 0.00000 -0.00000 -0.00000 1.24702 D39 -0.07081 -0.00000 0.00000 -0.00000 -0.00000 -0.07082 D40 -3.11477 -0.00000 0.00000 -0.00000 -0.00000 -3.11477 D41 1.95042 -0.00000 0.00000 -0.00000 -0.00000 1.95042 D42 -1.09354 0.00000 0.00000 -0.00000 -0.00000 -1.09354 D43 -2.20288 -0.00000 0.00000 -0.00001 -0.00001 -2.20289 D44 1.03634 -0.00000 0.00000 -0.00000 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-3.10264 0.00000 0.00000 -0.00000 -0.00000 -3.10264 D64 0.10829 -0.00000 0.00000 -0.00000 -0.00000 0.10828 D65 0.10687 0.00000 0.00000 -0.00000 -0.00000 0.10687 D66 -2.96538 -0.00000 0.00000 -0.00000 -0.00000 -2.96539 D67 -0.04617 -0.00000 0.00000 0.00000 0.00000 -0.04617 D68 3.02264 0.00000 0.00000 0.00000 0.00000 3.02264 D69 3.03001 -0.00000 0.00000 -0.00000 -0.00000 3.03001 D70 -0.05150 0.00000 0.00000 0.00000 0.00000 -0.05150 D71 0.09394 -0.00000 0.00000 -0.00000 -0.00000 0.09394 D72 -3.10422 -0.00000 0.00000 -0.00001 -0.00001 -3.10423 D73 -3.07043 -0.00000 0.00000 -0.00000 -0.00000 -3.07043 D74 0.01459 -0.00000 0.00000 -0.00000 -0.00000 0.01459 D75 0.00763 0.00000 0.00000 -0.00000 -0.00000 0.00762 D76 3.13737 0.00000 0.00000 0.00000 0.00000 3.13738 D77 -3.12421 -0.00000 0.00000 -0.00001 -0.00001 -3.12421 D78 0.00554 0.00000 0.00000 -0.00000 -0.00000 0.00554 D79 -3.06103 -0.00000 0.00000 -0.00005 -0.00005 -3.06107 D80 0.08042 -0.00000 0.00000 -0.00005 -0.00005 0.08037 D81 0.09300 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-0.00000 -0.00000 0.00142 D100 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D101 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D102 -0.00054 0.00000 0.00000 0.00000 0.00000 -0.00054 D103 0.00073 -0.00000 0.00000 -0.00000 -0.00000 0.00073 D104 3.14114 0.00000 0.00000 0.00000 0.00000 3.14114 D105 -3.14003 -0.00000 0.00000 -0.00000 -0.00000 -3.14003 D106 0.00038 0.00000 0.00000 -0.00000 -0.00000 0.00038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000184 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-8.003758D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230420 5.330084 7.763597 2 9 0 -0.203574 7.355428 1.467806 3 9 0 3.054927 10.102381 4.835540 4 8 0 2.795740 5.892483 5.092401 5 1 0 1.848580 5.713662 5.056490 6 7 0 4.825380 6.250011 1.486287 7 7 0 4.794780 8.246446 2.543006 8 7 0 4.713261 7.233243 3.433533 9 7 0 1.924301 7.702738 8.770838 10 7 0 -0.168166 9.200034 15.905346 11 6 0 4.864261 7.603938 1.395711 12 6 0 4.719671 6.055153 2.783241 13 6 0 4.478081 7.503270 4.826042 14 6 0 2.992687 7.285282 5.184377 15 6 0 2.086291 8.055940 4.170262 16 6 0 1.291248 7.347093 3.270545 17 6 0 0.557317 8.048032 2.330694 18 6 0 0.529602 9.442642 2.312412 19 6 0 1.357715 10.111255 3.179554 20 6 0 2.140996 9.441473 4.067294 21 6 0 2.641605 7.810412 6.510101 22 6 0 2.259312 7.094469 7.629692 23 6 0 1.765549 5.490817 9.380488 24 6 0 1.654978 6.829082 9.751420 25 6 0 1.266452 7.316553 11.080809 26 6 0 1.070457 6.442316 12.152843 27 6 0 0.701237 6.922704 13.394988 28 6 0 0.523256 8.296110 13.582262 29 6 0 0.719720 9.179046 12.516714 30 6 0 1.088511 8.688658 11.278699 31 6 0 0.141673 8.795876 14.864537 32 1 0 4.952247 8.129953 0.460012 33 1 0 4.647785 5.110995 3.294412 34 1 0 1.281013 6.268622 3.235131 35 1 0 -0.185317 9.941261 1.667070 36 1 0 2.660954 8.883478 6.635185 37 1 0 1.585632 4.618594 9.986066 38 1 0 1.211403 5.378264 12.027260 39 1 0 0.551805 6.243774 14.221565 40 1 0 0.581640 10.239932 12.665844 41 1 0 1.242858 9.360576 10.447630 42 1 0 4.763419 8.531822 5.012637 43 1 0 5.075294 6.832097 5.440660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.047221 0.000000 3 F 5.659341 5.431870 0.000000 4 O 2.787681 4.926843 4.225683 0.000000 5 H 2.760682 4.448076 4.556857 0.964561 0.000000 6 N 6.854539 5.149045 5.403032 4.153471 4.679247 7 N 6.506587 5.189750 3.424515 4.004587 4.627385 8 N 5.341906 5.296629 3.598285 2.868165 3.626226 9 N 2.595714 7.614640 4.745858 4.191340 4.214088 10 N 9.328333 14.554943 11.564738 11.689500 11.572370 11 C 7.256548 5.074436 4.620425 4.568739 5.105759 12 C 5.614805 5.259223 4.833566 3.010015 3.677967 13 C 4.289983 5.763462 2.963248 2.344325 3.189057 14 C 3.325090 4.902438 2.839298 1.409658 1.948159 15 C 4.512551 3.610743 2.359825 2.456462 2.515586 16 C 5.013770 2.341886 3.626484 2.774625 2.483609 17 C 6.301028 1.342844 4.090558 4.157398 3.814001 18 C 7.037139 2.367988 3.630247 5.046519 4.814038 19 C 6.680917 3.600317 2.371265 4.850251 4.806523 20 C 5.529391 4.075037 1.364651 3.751648 3.867892 21 C 2.809333 5.807477 2.868468 2.389997 2.671748 22 C 1.769695 6.640989 4.181844 2.858386 2.949017 23 C 1.690052 8.364493 6.601937 4.428354 4.330533 24 C 2.555302 8.505852 6.069615 4.887230 4.829494 25 C 3.984870 9.724830 7.068442 6.342534 6.261035 26 C 4.674190 10.799395 8.418855 7.288948 7.175977 27 C 6.048752 11.969277 9.429440 8.624456 8.503454 28 C 6.750450 12.172641 9.283163 9.111495 9.006348 29 C 6.299909 11.236388 8.081224 8.380441 8.302901 30 C 4.993988 9.985018 6.883291 7.000250 6.938601 31 C 8.173000 13.478371 10.524960 10.534154 10.421678 32 H 8.281906 5.310181 5.160963 5.578156 6.049696 33 H 5.085790 5.648863 5.461337 2.696953 3.362093 34 H 4.721147 2.551193 4.517277 2.425970 1.986821 35 H 8.016631 2.593563 4.534792 6.083765 5.787702 36 H 3.753036 6.102644 2.208996 3.368145 3.633176 37 H 2.421021 9.124269 7.665421 5.199530 5.056584 38 H 4.384009 10.835746 8.799812 7.132097 7.007861 39 H 6.734830 12.824380 10.452365 9.407459 9.271529 40 H 7.131417 11.590210 8.212779 9.008862 8.943966 41 H 4.942083 9.313969 5.943856 6.566399 6.536917 42 H 4.922905 6.214559 2.327437 3.293059 4.054656 43 H 3.968046 6.627510 3.891376 2.490086 3.436593 6 7 8 9 10 6 N 0.000000 7 N 2.259058 0.000000 8 N 2.184281 1.351394 0.000000 9 N 7.974419 6.879037 6.040326 0.000000 10 N 15.541795 14.286088 13.536717 7.584294 0.000000 11 C 1.357510 1.316787 2.076760 7.940127 15.440283 12 C 1.315764 2.205701 1.345666 6.810282 14.351685 13 C 3.584025 2.421747 1.437812 4.703509 12.133326 14 C 4.255164 3.338895 2.455308 3.765424 11.340037 15 C 4.238833 3.165465 2.849662 4.616957 12.004321 16 C 4.108193 3.689564 3.427784 5.548014 12.853073 17 C 4.707682 4.247416 4.376301 6.592672 13.642749 18 C 5.415633 4.435741 4.862239 6.832548 13.612993 19 C 5.459034 3.961833 4.427996 6.114281 12.849297 20 C 4.904380 3.285440 3.448838 5.019310 12.063581 21 C 5.695826 4.534769 3.753685 2.374247 9.904367 22 C 6.711128 5.799140 4.863011 1.335828 8.877641 23 C 8.500432 7.970000 6.862312 2.299885 7.750569 24 C 8.871257 7.989275 7.030799 1.340654 6.842227 25 C 10.288748 9.284821 8.388580 2.432668 5.374177 26 C 11.309812 10.463003 9.482719 3.708864 4.818763 27 C 12.620548 11.673684 10.743526 4.846349 3.499141 28 C 13.000284 11.836957 11.030980 5.046268 2.586864 29 C 12.128727 10.814376 10.111315 4.202629 3.503085 30 C 10.761157 9.499700 8.763770 2.821338 4.821474 31 C 14.401254 13.182315 12.410040 6.442506 1.158718 32 H 2.145581 2.092183 3.114969 8.855552 16.307116 33 H 2.144345 3.227579 2.127810 6.642720 14.104938 34 H 3.952384 4.091135 3.570741 5.754525 13.085398 35 H 6.226162 5.333013 5.869397 7.741123 14.257567 36 H 6.175033 4.658857 4.145578 2.549081 9.697423 37 H 9.241414 8.880264 7.717133 3.332180 7.687865 38 H 11.177337 10.536514 9.463408 4.063950 5.616822 39 H 13.433197 12.585797 11.605102 5.807129 3.477492 40 H 12.606003 11.144344 10.552064 4.838509 3.483958 41 H 10.139811 8.737307 8.109674 2.454471 5.639452 42 H 4.200672 2.486263 2.045090 4.782472 11.975731 43 H 4.004791 3.236583 2.078591 4.666568 11.941970 11 12 13 14 15 11 C 0.000000 12 C 2.084437 0.000000 13 C 3.453467 2.515640 0.000000 14 C 4.237726 3.203302 1.543477 0.000000 15 C 3.952158 3.586316 2.540896 1.563297 0.000000 16 C 4.043190 3.696032 3.549629 2.561536 1.394291 17 C 4.429580 4.636977 4.679308 3.828358 2.392036 18 C 4.796920 5.408645 5.066556 4.355362 2.792459 19 C 4.665253 5.283159 4.387390 3.831263 2.395129 20 C 4.234390 4.445843 3.129584 2.573405 1.390430 21 C 5.580306 4.613976 2.510585 1.468524 2.417334 22 C 6.775532 5.533681 3.598682 2.560041 3.594721 23 C 8.821788 7.250447 5.670166 4.725814 5.816286 24 C 8.984307 7.651590 5.716975 4.780739 5.730667 25 C 10.335760 9.075544 7.033602 6.144003 6.998178 26 C 11.465522 10.062609 8.149819 7.277711 8.207150 27 C 12.719178 11.380230 9.382348 8.532076 9.396710 28 C 12.955131 11.800450 9.640572 8.811602 9.543925 29 C 11.972255 10.977195 8.722382 7.906699 8.531832 30 C 10.635146 9.606949 7.384518 6.537286 7.205954 31 C 14.322459 13.207095 11.011206 10.203709 10.894796 32 H 1.077018 3.123505 4.436190 5.183915 4.688831 33 H 3.141129 1.076057 2.845640 3.322474 4.000132 34 H 4.243372 3.474787 3.778439 2.786214 2.171969 35 H 5.570902 6.356617 6.137604 5.433727 3.870479 36 H 5.826136 5.203384 2.912031 2.183832 2.662875 37 H 9.667258 7.985399 6.581298 5.669854 6.774186 38 H 11.459791 9.910499 8.188063 7.323573 8.346723 39 H 13.599627 12.175465 10.260499 9.418780 10.327986 40 H 12.341199 11.502240 9.172463 8.397348 8.899928 41 H 9.906441 9.041953 6.746741 5.922042 6.466747 42 H 3.735410 3.332568 1.083584 2.172291 2.846590 43 H 4.123334 2.791413 1.088527 2.146697 3.470712 16 17 18 19 20 16 C 0.000000 17 C 1.383218 0.000000 18 C 2.426819 1.395005 0.000000 19 C 2.766458 2.370251 1.372862 0.000000 20 C 2.396520 2.732306 2.382478 1.360228 0.000000 21 C 3.540177 4.676341 4.974467 4.246739 2.979643 22 C 4.472486 5.646720 6.064592 5.451385 4.267681 23 C 6.403290 7.595970 8.191592 7.743795 6.631642 24 C 6.511711 7.599860 7.964673 7.351901 6.274559 25 C 7.810364 8.809226 9.052513 8.381440 7.380346 26 C 8.930991 9.965754 10.301872 9.698637 8.690057 27 C 10.150496 11.122305 11.366751 10.721609 9.768468 28 C 10.383735 11.254354 11.328022 10.592800 9.719236 29 C 9.443217 10.249906 10.209476 9.405244 8.572140 30 C 8.122280 8.986621 9.015274 8.227539 7.326582 31 C 11.740577 12.563011 12.574762 11.821498 10.999752 32 H 4.681333 4.777193 4.971350 4.923629 4.757699 33 H 4.033242 5.127072 6.056973 5.986680 5.063040 34 H 1.079101 2.123216 3.389754 3.843800 3.391025 35 H 3.388375 2.139210 1.084526 2.167361 3.379733 36 H 3.944284 4.863322 4.851978 3.891948 2.678764 37 H 7.254626 8.451225 9.125328 8.749279 7.655094 38 H 8.975674 10.078634 10.552833 10.035163 8.985258 39 H 11.031271 12.026978 12.331309 11.727443 10.763829 40 H 9.856151 10.565053 10.384216 9.518853 8.775203 41 H 7.454329 8.250903 8.166838 7.307643 6.443748 42 H 4.061334 5.011803 5.103529 4.177753 2.932275 43 H 4.392451 5.618052 6.104441 5.448474 4.159938 21 22 23 24 25 21 C 0.000000 22 C 1.382825 0.000000 23 C 3.793035 2.425034 0.000000 24 C 3.527406 2.222022 1.393115 0.000000 25 C 4.798575 3.597958 2.544308 1.468283 0.000000 26 C 6.015042 4.722031 3.012384 2.501616 1.397126 27 C 7.207962 5.974591 4.393093 3.767489 2.414540 28 C 7.398565 6.315926 5.202679 4.255386 2.787317 29 C 6.453387 5.531617 4.953050 3.747518 2.414461 30 C 5.091457 4.150598 3.779917 2.472142 1.397675 31 C 8.775956 7.728012 6.605693 5.683515 4.215462 32 H 6.484192 7.728418 9.833360 9.944572 11.271559 33 H 4.653199 5.332318 6.744766 7.321316 8.770740 34 H 3.867009 4.577254 6.213305 6.551029 7.915367 35 H 5.998912 7.045090 9.116422 8.856018 9.880041 36 H 1.080504 2.085884 4.455175 3.865676 4.915635 37 H 4.835817 3.483720 1.076972 2.223989 2.929048 38 H 6.196762 4.835501 2.706501 2.735155 2.157721 39 H 8.141763 6.862365 5.047390 4.641311 3.394985 40 H 6.931032 6.170199 5.894854 4.613006 3.395210 41 H 4.456864 3.756221 4.048090 2.657633 2.139977 42 H 2.695353 3.896859 6.108442 5.917584 7.108331 43 H 2.832605 3.576375 5.317489 5.502838 6.822995 26 27 28 29 30 26 C 0.000000 27 C 1.382035 0.000000 28 C 2.404001 1.397495 0.000000 29 C 2.783004 2.421319 1.397700 0.000000 30 C 2.410499 2.783389 2.404165 1.381727 0.000000 31 C 3.708796 2.445703 1.428146 2.448107 3.710288 32 H 12.435382 13.669021 13.850524 12.821036 11.501504 33 H 9.645801 10.994505 11.532412 10.818021 9.445471 34 H 8.921888 10.197384 10.571093 9.743377 8.401941 35 H 11.125243 12.142558 12.049082 10.913974 9.776250 36 H 6.239672 7.306166 7.292231 6.200656 4.906399 37 H 2.878592 4.208542 5.252180 5.286938 4.299238 38 H 1.080668 2.125146 3.377189 3.863581 3.396197 39 H 2.141969 1.080049 2.149792 3.398608 3.863415 40 H 3.863159 3.398522 2.149807 1.080178 2.141855 41 H 3.384334 3.863093 3.387746 2.141899 1.079801 42 H 8.305814 9.452745 9.564152 8.548776 7.265884 43 H 7.825858 9.078101 9.441931 8.634219 7.309169 31 32 33 34 35 31 C 0.000000 32 H 15.201165 0.000000 33 H 12.951879 4.152184 0.000000 34 H 11.955258 4.964253 3.560726 0.000000 35 H 13.251112 5.579640 7.024143 4.254083 0.000000 36 H 8.606782 6.629524 5.416630 4.505783 5.822571 37 H 6.582871 10.696236 7.375464 6.956329 10.033581 38 H 4.568866 12.464627 9.388438 8.837369 11.406371 39 H 2.663615 14.570584 11.724458 11.010635 13.108398 40 H 2.667043 13.135317 11.430803 10.256645 11.029527 41 H 4.586999 10.725042 8.990050 7.847406 8.914882 42 H 10.885320 4.574227 3.829846 4.517605 6.137534 43 H 10.816955 5.148439 2.784122 4.424752 7.181985 36 37 38 39 40 36 H 0.000000 37 H 5.529373 0.000000 38 H 6.592586 2.209890 0.000000 39 H 8.304800 4.652898 2.449317 0.000000 40 H 6.521685 6.307825 4.943704 4.288407 0.000000 41 H 4.095530 4.776707 4.284276 4.943136 2.476075 42 H 2.678933 7.081433 8.471521 10.381581 8.886872 43 H 3.385866 6.143131 7.773453 9.895068 9.165673 41 42 43 41 H 0.000000 42 H 6.528425 0.000000 43 H 6.793418 1.780319 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3366380 0.0584630 0.0557306 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.4820801230 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.4468341445 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-47478.chk" B after Tr= 0.000035 -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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 74. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3429 1155. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2648. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3165 986. Error on total polarization charges = 0.00602 SCF Done: E(RPW6B95D3) = -1756.79213802 A.U. after 5 cycles NFock= 5 Conv=0.71D-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 -0.000000569 -0.000000090 -0.000000171 2 9 -0.000000975 0.000001140 0.000000404 3 9 0.000000392 -0.000000160 -0.000000011 4 8 -0.000000845 -0.000000041 -0.000000269 5 1 -0.000000945 0.000000214 -0.000000110 6 7 -0.000001272 -0.000000462 -0.000000540 7 7 -0.000000517 -0.000000556 -0.000000361 8 7 -0.000000703 -0.000000564 -0.000000423 9 7 0.000000312 -0.000000000 0.000000033 10 7 0.000002021 0.000000126 0.000000482 11 6 -0.000000981 -0.000000526 -0.000000449 12 6 -0.000001234 -0.000000471 -0.000000553 13 6 -0.000000349 -0.000000572 -0.000000440 14 6 -0.000000311 -0.000000231 -0.000000110 15 6 -0.000000336 0.000000288 0.000000002 16 6 -0.000000729 0.000000469 0.000000120 17 6 -0.000000640 0.000000704 0.000000282 18 6 -0.000000151 0.000000913 0.000000404 19 6 0.000000207 0.000000431 0.000000370 20 6 0.000000153 0.000000305 0.000000130 21 6 0.000000020 -0.000000097 -0.000000096 22 6 0.000000009 -0.000000124 -0.000000004 23 6 -0.000000254 -0.000000055 -0.000000069 24 6 0.000000274 -0.000000052 0.000000023 25 6 0.000000620 0.000000034 0.000000130 26 6 0.000000510 -0.000000014 0.000000153 27 6 0.000000899 0.000000023 0.000000205 28 6 0.000001352 0.000000066 0.000000320 29 6 0.000001445 0.000000062 0.000000329 30 6 0.000001072 0.000000070 0.000000270 31 6 0.000001717 0.000000103 0.000000437 32 1 -0.000000917 -0.000000452 -0.000000421 33 1 -0.000001406 -0.000000564 -0.000000578 34 1 -0.000001033 0.000000528 0.000000069 35 1 -0.000000158 0.000001114 0.000000547 36 1 0.000000365 -0.000000119 -0.000000004 37 1 -0.000000449 -0.000000035 -0.000000102 38 1 0.000000164 -0.000000056 0.000000009 39 1 0.000000806 0.000000018 0.000000177 40 1 0.000001799 0.000000113 0.000000444 41 1 0.000001143 0.000000047 0.000000275 42 1 -0.000000011 -0.000000695 -0.000000365 43 1 -0.000000495 -0.000000828 -0.000000541 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002021 RMS 0.000000594 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000129 RMS 0.000000026 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= 1.77D-11 DEPred=-8.00D-12 R=-2.22D+00 Trust test=-2.22D+00 RLast= 1.06D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 0 0 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 Eigenvalues --- 0.00118 0.00374 0.00562 0.00670 0.01092 Eigenvalues --- 0.01192 0.01448 0.01524 0.01620 0.01842 Eigenvalues --- 0.01854 0.01887 0.01987 0.02093 0.02122 Eigenvalues --- 0.02124 0.02156 0.02182 0.02189 0.02216 Eigenvalues --- 0.02229 0.02235 0.02254 0.02260 0.02309 Eigenvalues --- 0.02316 0.02379 0.02430 0.02508 0.02523 Eigenvalues --- 0.02589 0.03442 0.04340 0.05220 0.05444 Eigenvalues --- 0.05612 0.06220 0.06337 0.07063 0.07480 Eigenvalues --- 0.08066 0.08121 0.09301 0.12795 0.13340 Eigenvalues --- 0.15384 0.15740 0.15838 0.15917 0.15987 Eigenvalues --- 0.16002 0.16007 0.16011 0.16043 0.16127 Eigenvalues --- 0.16250 0.16658 0.19948 0.21680 0.22053 Eigenvalues --- 0.22840 0.23067 0.23343 0.23425 0.23656 Eigenvalues --- 0.23944 0.24360 0.24790 0.24909 0.24939 Eigenvalues --- 0.25208 0.25849 0.25875 0.26305 0.26692 Eigenvalues --- 0.27597 0.31336 0.33003 0.34352 0.34673 Eigenvalues --- 0.34937 0.35396 0.35500 0.35800 0.35862 Eigenvalues --- 0.35884 0.35951 0.35999 0.36098 0.36286 Eigenvalues --- 0.36454 0.36566 0.37041 0.38380 0.39857 Eigenvalues --- 0.40607 0.41202 0.41747 0.42306 0.43012 Eigenvalues --- 0.43751 0.44637 0.45067 0.46122 0.46270 Eigenvalues --- 0.46810 0.47257 0.47452 0.47828 0.49460 Eigenvalues --- 0.49959 0.51695 0.52344 0.52817 0.53536 Eigenvalues --- 0.53623 0.54434 0.54755 0.56347 0.57064 Eigenvalues --- 0.60987 0.67491 1.28703 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 219 218 217 216 215 214 213 212 211 210 RFO step: Lambda=-9.72852738D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.17850229D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002458 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34424 0.00000 0.00000 0.00000 0.00000 3.34424 R2 3.19374 0.00000 0.00000 0.00000 0.00000 3.19374 R3 2.53761 -0.00000 0.00000 -0.00000 -0.00000 2.53761 R4 2.57882 -0.00000 0.00000 -0.00000 -0.00000 2.57882 R5 1.82276 0.00000 0.00000 0.00000 0.00000 1.82276 R6 2.66387 -0.00000 0.00000 -0.00000 -0.00000 2.66387 R7 2.56532 -0.00000 0.00000 -0.00000 -0.00000 2.56532 R8 2.48643 -0.00000 0.00000 -0.00000 -0.00000 2.48643 R9 2.55376 -0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48837 0.00000 0.00000 0.00000 0.00000 2.48837 R11 2.54294 -0.00000 0.00000 -0.00000 -0.00000 2.54294 R12 2.71707 -0.00000 0.00000 -0.00000 -0.00000 2.71707 R13 2.52435 0.00000 0.00000 0.00000 0.00000 2.52435 R14 2.53347 0.00000 0.00000 0.00000 0.00000 2.53347 R15 2.18966 -0.00000 0.00000 -0.00000 -0.00000 2.18966 R16 2.03527 -0.00000 0.00000 -0.00000 -0.00000 2.03527 R17 2.03345 0.00000 0.00000 0.00000 0.00000 2.03345 R18 2.91675 -0.00000 0.00000 -0.00000 -0.00000 2.91675 R19 2.04768 0.00000 0.00000 0.00000 0.00000 2.04768 R20 2.05702 -0.00000 0.00000 0.00000 0.00000 2.05702 R21 2.95420 0.00000 0.00000 0.00000 0.00000 2.95420 R22 2.77511 0.00000 0.00000 -0.00000 -0.00000 2.77511 R23 2.63483 0.00000 0.00000 0.00000 0.00000 2.63483 R24 2.62753 0.00000 0.00000 0.00000 0.00000 2.62753 R25 2.61390 -0.00000 0.00000 -0.00000 -0.00000 2.61390 R26 2.03921 0.00000 0.00000 0.00000 0.00000 2.03921 R27 2.63618 0.00000 0.00000 0.00000 0.00000 2.63618 R28 2.59433 0.00000 0.00000 -0.00000 -0.00000 2.59433 R29 2.04946 0.00000 0.00000 0.00000 0.00000 2.04946 R30 2.57046 -0.00000 0.00000 -0.00000 -0.00000 2.57046 R31 2.61316 0.00000 0.00000 0.00000 0.00000 2.61316 R32 2.04186 0.00000 0.00000 0.00000 0.00000 2.04186 R33 2.63261 0.00000 0.00000 -0.00000 -0.00000 2.63261 R34 2.03518 0.00000 0.00000 0.00000 0.00000 2.03518 R35 2.77465 0.00000 0.00000 -0.00000 -0.00000 2.77465 R36 2.64018 0.00000 0.00000 0.00000 0.00000 2.64018 R37 2.64122 0.00000 0.00000 -0.00000 -0.00000 2.64122 R38 2.61167 -0.00000 0.00000 -0.00000 -0.00000 2.61167 R39 2.04217 0.00000 0.00000 0.00000 0.00000 2.04217 R40 2.64088 -0.00000 0.00000 0.00000 0.00000 2.64088 R41 2.04100 -0.00000 0.00000 -0.00000 -0.00000 2.04100 R42 2.64127 -0.00000 0.00000 0.00000 0.00000 2.64127 R43 2.69881 -0.00000 0.00000 0.00000 0.00000 2.69881 R44 2.61109 -0.00000 0.00000 -0.00000 -0.00000 2.61109 R45 2.04124 0.00000 0.00000 0.00000 0.00000 2.04124 R46 2.04053 -0.00000 0.00000 0.00000 0.00000 2.04053 A1 1.55286 0.00000 0.00000 -0.00000 -0.00000 1.55286 A2 1.89948 0.00000 0.00000 0.00000 0.00000 1.89948 A3 1.78828 -0.00000 0.00000 -0.00000 -0.00000 1.78828 A4 1.78391 -0.00000 0.00000 -0.00000 -0.00000 1.78391 A5 1.91521 0.00000 0.00000 -0.00000 -0.00000 1.91521 A6 2.10281 -0.00000 0.00000 0.00000 0.00000 2.10281 A7 2.25650 -0.00000 0.00000 -0.00000 -0.00000 2.25650 A8 1.95894 -0.00000 0.00000 -0.00000 -0.00000 1.95894 A9 2.01197 0.00000 0.00000 0.00000 0.00000 2.01197 A10 2.15007 -0.00000 0.00000 -0.00000 -0.00000 2.15007 A11 2.12112 -0.00000 0.00000 -0.00000 -0.00000 2.12112 A12 1.92524 0.00000 0.00000 0.00000 0.00000 1.92524 A13 2.21875 -0.00000 0.00000 -0.00000 -0.00000 2.21875 A14 2.13919 -0.00000 0.00000 0.00000 0.00000 2.13919 A15 1.93450 -0.00000 0.00000 -0.00000 -0.00000 1.93450 A16 1.87756 0.00000 0.00000 0.00000 0.00000 1.87756 A17 1.91910 0.00000 0.00000 -0.00000 -0.00000 1.91910 A18 1.92570 0.00000 0.00000 0.00000 0.00000 1.92570 A19 1.88581 0.00000 0.00000 -0.00000 -0.00000 1.88581 A20 1.92151 -0.00000 0.00000 0.00000 0.00000 1.92151 A21 1.83263 -0.00000 0.00000 0.00000 0.00000 1.83263 A22 1.94308 -0.00000 0.00000 -0.00000 -0.00000 1.94308 A23 1.95931 0.00000 0.00000 0.00000 0.00000 1.95931 A24 1.91532 0.00000 0.00000 0.00000 0.00000 1.91532 A25 1.97051 0.00000 0.00000 0.00000 0.00000 1.97051 A26 1.84495 -0.00000 0.00000 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2.09162 A64 2.09527 0.00000 0.00000 0.00000 0.00000 2.09527 A65 2.09238 -0.00000 0.00000 -0.00000 -0.00000 2.09238 A66 2.09554 -0.00000 0.00000 -0.00000 -0.00000 2.09554 A67 2.09022 0.00000 0.00000 -0.00000 -0.00000 2.09022 A68 2.09117 -0.00000 0.00000 -0.00000 -0.00000 2.09117 A69 2.10179 -0.00000 0.00000 0.00000 0.00000 2.10179 A70 2.10512 -0.00000 0.00000 -0.00000 -0.00000 2.10512 A71 2.07568 0.00000 0.00000 0.00000 0.00000 2.07568 A72 2.10239 0.00000 0.00000 0.00000 0.00000 2.10239 A73 3.14039 0.00000 0.00000 0.00000 0.00000 3.14039 A74 3.14133 -0.00000 0.00000 -0.00000 -0.00000 3.14133 D1 -0.00331 -0.00000 0.00000 -0.00000 -0.00000 -0.00331 D2 3.08612 0.00000 0.00000 0.00000 0.00000 3.08612 D3 -0.00231 0.00000 0.00000 -0.00000 -0.00000 -0.00231 D4 3.13036 -0.00000 0.00000 -0.00001 -0.00001 3.13036 D5 -2.86312 0.00000 0.00000 0.00000 0.00000 -2.86311 D6 -0.79163 0.00000 0.00000 0.00000 0.00000 -0.79163 D7 1.27285 -0.00000 0.00000 0.00000 0.00000 1.27285 D8 0.00408 0.00000 0.00000 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0.00822 D27 -3.08352 -0.00000 0.00000 -0.00000 -0.00000 -3.08352 D28 -0.01022 -0.00000 0.00000 -0.00000 -0.00000 -0.01022 D29 -3.14069 0.00000 0.00000 0.00000 0.00000 -3.14069 D30 1.21083 -0.00000 0.00000 -0.00000 -0.00000 1.21083 D31 -0.87924 0.00000 0.00000 0.00000 0.00000 -0.87924 D32 -2.93236 0.00000 0.00000 0.00000 0.00000 -2.93236 D33 -2.99446 -0.00000 0.00000 0.00000 0.00000 -2.99446 D34 1.19865 0.00000 0.00000 0.00000 0.00000 1.19865 D35 -0.85447 0.00000 0.00000 0.00000 0.00000 -0.85447 D36 -0.89297 -0.00000 0.00000 0.00000 0.00000 -0.89297 D37 -2.98304 0.00000 0.00000 0.00000 0.00000 -2.98304 D38 1.24702 0.00000 0.00000 0.00000 0.00000 1.24702 D39 -0.07082 0.00000 0.00000 0.00000 0.00000 -0.07081 D40 -3.11477 0.00000 0.00000 0.00000 0.00000 -3.11477 D41 1.95042 -0.00000 0.00000 0.00000 0.00000 1.95042 D42 -1.09354 -0.00000 0.00000 0.00000 0.00000 -1.09354 D43 -2.20289 0.00000 0.00000 0.00000 0.00000 -2.20288 D44 1.03634 -0.00000 0.00000 0.00000 0.00000 1.03634 D45 0.08882 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-3.04880 0.00000 0.00000 0.00004 0.00004 -3.04875 D83 -3.13844 0.00000 0.00000 0.00000 0.00000 -3.13844 D84 0.01037 0.00000 0.00000 0.00000 0.00000 0.01038 D85 0.00330 -0.00000 0.00000 0.00000 0.00000 0.00331 D86 -3.13107 -0.00000 0.00000 0.00000 0.00000 -3.13106 D87 3.13867 -0.00000 0.00000 -0.00000 -0.00000 3.13867 D88 -0.00176 -0.00000 0.00000 -0.00000 -0.00000 -0.00176 D89 -0.00307 -0.00000 0.00000 -0.00000 -0.00000 -0.00307 D90 3.13969 0.00000 0.00000 -0.00000 -0.00000 3.13968 D91 -0.00119 0.00000 0.00000 -0.00000 -0.00000 -0.00119 D92 -3.14033 0.00000 0.00000 0.00000 0.00000 -3.14033 D93 3.13331 0.00000 0.00000 -0.00000 -0.00000 3.13330 D94 -0.00583 -0.00000 0.00000 -0.00000 -0.00000 -0.00583 D95 -0.00119 -0.00000 0.00000 -0.00000 -0.00000 -0.00119 D96 3.14154 -0.00000 0.00000 -0.00000 -0.00000 3.14154 D97 3.13796 0.00000 0.00000 -0.00000 -0.00000 3.13796 D98 -0.00250 -0.00000 0.00000 -0.00000 -0.00000 -0.00250 D99 0.00142 -0.00000 0.00000 0.00000 0.00000 0.00142 D100 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14100 D101 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D102 -0.00054 0.00000 0.00000 -0.00000 -0.00000 -0.00054 D103 0.00073 0.00000 0.00000 0.00000 0.00000 0.00073 D104 3.14114 -0.00000 0.00000 -0.00000 -0.00000 3.14114 D105 -3.14003 0.00000 0.00000 0.00000 0.00000 -3.14003 D106 0.00038 -0.00000 0.00000 0.00000 0.00000 0.00038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000149 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-5.188517D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230414 5.330082 7.763596 2 9 0 -0.203584 7.355449 1.467822 3 9 0 3.054951 10.102378 4.835543 4 8 0 2.795739 5.892480 5.092399 5 1 0 1.848578 5.713665 5.056487 6 7 0 4.825366 6.250005 1.486279 7 7 0 4.794782 8.246437 2.543002 8 7 0 4.713262 7.233233 3.433528 9 7 0 1.924310 7.702738 8.770838 10 7 0 -0.168183 9.200035 15.905339 11 6 0 4.864254 7.603931 1.395706 12 6 0 4.719662 6.055145 2.783233 13 6 0 4.478089 7.503259 4.826038 14 6 0 2.992695 7.285278 5.184378 15 6 0 2.086299 8.055943 4.170267 16 6 0 1.291247 7.347102 3.270553 17 6 0 0.557316 8.048047 2.330707 18 6 0 0.529610 9.442657 2.312427 19 6 0 1.357732 10.111263 3.179565 20 6 0 2.141012 9.441476 4.067300 21 6 0 2.641618 7.810409 6.510102 22 6 0 2.259319 7.094467 7.629693 23 6 0 1.765541 5.490817 9.380486 24 6 0 1.654980 6.829082 9.751419 25 6 0 1.266452 7.316554 11.080808 26 6 0 1.070496 6.442321 12.152852 27 6 0 0.701271 6.922709 13.394995 28 6 0 0.523248 8.296111 13.582257 29 6 0 0.719674 9.179043 12.516700 30 6 0 1.088470 8.688655 11.278686 31 6 0 0.141659 8.795877 14.864531 32 1 0 4.952239 8.129948 0.460007 33 1 0 4.647772 5.110986 3.294403 34 1 0 1.281005 6.268631 3.235138 35 1 0 -0.185310 9.941282 1.667089 36 1 0 2.660976 8.883474 6.635188 37 1 0 1.585613 4.618595 9.986063 38 1 0 1.211478 5.378273 12.027277 39 1 0 0.551870 6.243782 14.221581 40 1 0 0.581561 10.239926 12.665821 41 1 0 1.242787 9.360570 10.447610 42 1 0 4.763433 8.531809 5.012635 43 1 0 5.075300 6.832081 5.440652 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.047214 0.000000 3 F 5.659343 5.431870 0.000000 4 O 2.787683 4.926842 4.225684 0.000000 5 H 2.760683 4.448072 4.556858 0.964561 0.000000 6 N 6.854541 5.149047 5.403028 4.153470 4.679243 7 N 6.506589 5.189753 3.424510 4.004586 4.627382 8 N 5.341910 5.296632 3.598282 2.868164 3.626224 9 N 2.595714 7.614630 4.745858 4.191340 4.214089 10 N 9.328333 14.554918 11.564740 11.689501 11.572367 11 C 7.256550 5.074438 4.620420 4.568737 5.105754 12 C 5.614809 5.259224 4.833563 3.010014 3.677963 13 C 4.289986 5.763464 2.963247 2.344325 3.189057 14 C 3.325090 4.902439 2.839298 1.409658 1.948160 15 C 4.512549 3.610743 2.359825 2.456462 2.515585 16 C 5.013765 2.341886 3.626484 2.774625 2.483606 17 C 6.301022 1.342844 4.090558 4.157397 3.813998 18 C 7.037134 2.367988 3.630247 5.046518 4.814035 19 C 6.680914 3.600317 2.371265 4.850251 4.806521 20 C 5.529390 4.075037 1.364650 3.751648 3.867891 21 C 2.809333 5.807474 2.868469 2.389997 2.671749 22 C 1.769695 6.640983 4.181845 2.858387 2.949018 23 C 1.690052 8.364482 6.601938 4.428355 4.330534 24 C 2.555302 8.505840 6.069615 4.887231 4.829495 25 C 3.984870 9.724814 7.068443 6.342535 6.261035 26 C 4.674190 10.799395 8.418853 7.288949 7.175983 27 C 6.048752 11.969272 9.429439 8.624457 8.503459 28 C 6.750449 12.172620 9.283164 9.111496 9.006347 29 C 6.299908 11.236352 8.081228 8.380441 8.302894 30 C 4.993987 9.984983 6.883295 7.000250 6.938594 31 C 8.172999 13.478347 10.524962 10.534155 10.421676 32 H 8.281907 5.310183 5.160958 5.578154 6.049691 33 H 5.085794 5.648864 5.461335 2.696952 3.362090 34 H 4.721142 2.551192 4.517277 2.425969 1.986817 35 H 8.016625 2.593563 4.534792 6.083765 5.787699 36 H 3.753036 6.102641 2.208997 3.368145 3.633177 37 H 2.421021 9.124255 7.665422 5.199532 5.056584 38 H 4.384009 10.835761 8.799807 7.132098 7.007874 39 H 6.734830 12.824386 10.452363 9.407461 9.271538 40 H 7.131416 11.590162 8.212785 9.008862 8.943955 41 H 4.942082 9.313919 5.943863 6.566398 6.536903 42 H 4.922908 6.214562 2.327436 3.293059 4.054656 43 H 3.968052 6.627511 3.891376 2.490086 3.436593 6 7 8 9 10 6 N 0.000000 7 N 2.259058 0.000000 8 N 2.184281 1.351394 0.000000 9 N 7.974419 6.879038 6.040328 0.000000 10 N 15.541798 14.286092 13.536724 7.584295 0.000000 11 C 1.357510 1.316787 2.076760 7.940126 15.440285 12 C 1.315764 2.205701 1.345666 6.810284 14.351690 13 C 3.584025 2.421747 1.437812 4.703512 12.133335 14 C 4.255162 3.338894 2.455308 3.765424 11.340038 15 C 4.238831 3.165463 2.849661 4.616953 12.004314 16 C 4.108193 3.689565 3.427785 5.548007 12.853059 17 C 4.707682 4.247417 4.376303 6.592663 13.642730 18 C 5.415632 4.435742 4.862239 6.832539 13.612974 19 C 5.459031 3.961831 4.427995 6.114274 12.849283 20 C 4.904377 3.285437 3.448836 5.019306 12.063575 21 C 5.695825 4.534768 3.753685 2.374247 9.904368 22 C 6.711128 5.799140 4.863012 1.335828 8.877641 23 C 8.500435 7.970002 6.862316 2.299885 7.750567 24 C 8.871258 7.989276 7.030802 1.340654 6.842227 25 C 10.288750 9.284822 8.388583 2.432669 5.374177 26 C 11.309810 10.462999 9.482715 3.708863 4.818763 27 C 12.620547 11.673681 10.743524 4.846349 3.499141 28 C 13.000287 11.836960 11.030985 5.046268 2.586864 29 C 12.128733 10.814384 10.111327 4.202631 3.503085 30 C 10.761163 9.499709 8.763781 2.821340 4.821474 31 C 14.401257 13.182318 12.410046 6.442507 1.158718 32 H 2.145581 2.092183 3.114969 8.855550 16.307117 33 H 2.144345 3.227579 2.127810 6.642722 14.104944 34 H 3.952386 4.091137 3.570743 5.754518 13.085384 35 H 6.226162 5.333014 5.869399 7.741112 14.257542 36 H 6.175031 4.658855 4.145576 2.549081 9.697425 37 H 9.241419 8.880268 7.717139 3.332180 7.687862 38 H 11.177331 10.536504 9.463397 4.063947 5.616823 39 H 13.433194 12.585791 11.605097 5.807128 3.477492 40 H 12.606011 11.144357 10.552080 4.838511 3.483958 41 H 10.139819 8.737321 8.109692 2.454474 5.639452 42 H 4.200672 2.486263 2.045090 4.782475 11.975741 43 H 4.004790 3.236583 2.078591 4.666574 11.941984 11 12 13 14 15 11 C 0.000000 12 C 2.084437 0.000000 13 C 3.453467 2.515639 0.000000 14 C 4.237724 3.203301 1.543477 0.000000 15 C 3.952155 3.586315 2.540896 1.563297 0.000000 16 C 4.043190 3.696033 3.549631 2.561537 1.394291 17 C 4.429580 4.636978 4.679309 3.828358 2.392036 18 C 4.796919 5.408644 5.066557 4.355362 2.792459 19 C 4.665251 5.283157 4.387390 3.831263 2.395129 20 C 4.234387 4.445841 3.129584 2.573405 1.390431 21 C 5.580304 4.613975 2.510586 1.468524 2.417333 22 C 6.775531 5.533683 3.598685 2.560042 3.594718 23 C 8.821790 7.250451 5.670171 4.725814 5.816283 24 C 8.984307 7.651593 5.716979 4.780739 5.730662 25 C 10.335761 9.075547 7.033607 6.144004 6.998173 26 C 11.465519 10.062607 8.149815 7.277709 8.207149 27 C 12.719175 11.380229 9.382346 8.532076 9.396709 28 C 12.955133 11.800455 9.640579 8.811602 9.543918 29 C 11.972260 10.977204 8.722398 7.906701 8.531821 30 C 10.635152 9.606958 7.384534 6.537288 7.205942 31 C 14.322461 13.207099 11.011214 10.203709 10.894789 32 H 1.077018 3.123504 4.436190 5.183913 4.688828 33 H 3.141129 1.076057 2.845640 3.322473 4.000131 34 H 4.243373 3.474789 3.778441 2.786214 2.171969 35 H 5.570902 6.356617 6.137606 5.433727 3.870479 36 H 5.826133 5.203382 2.912030 2.183831 2.662874 37 H 9.667262 7.985405 6.581304 5.669855 6.774182 38 H 11.459783 9.910492 8.188050 7.323570 8.346726 39 H 13.599622 12.175461 10.260492 9.418778 10.327987 40 H 12.341208 11.502253 9.172485 8.397351 8.899914 41 H 9.906450 9.041966 6.746766 5.922046 6.466730 42 H 3.735411 3.332568 1.083584 2.172291 2.846591 43 H 4.123334 2.791412 1.088527 2.146697 3.470712 16 17 18 19 20 16 C 0.000000 17 C 1.383217 0.000000 18 C 2.426819 1.395005 0.000000 19 C 2.766457 2.370251 1.372861 0.000000 20 C 2.396520 2.732307 2.382478 1.360228 0.000000 21 C 3.540174 4.676338 4.974464 4.246737 2.979642 22 C 4.472481 5.646714 6.064586 5.451381 4.267679 23 C 6.403283 7.595961 8.191583 7.743789 6.631639 24 C 6.511703 7.599850 7.964662 7.351894 6.274555 25 C 7.810354 8.809213 9.052500 8.381431 7.380341 26 C 8.930991 9.965754 10.301871 9.698635 8.690056 27 C 10.150493 11.122301 11.366747 10.721606 9.768466 28 C 10.383722 11.254337 11.328005 10.592788 9.719230 29 C 9.443195 10.249877 10.209447 9.405224 8.572131 30 C 8.122258 8.986592 9.015245 8.227519 7.326572 31 C 11.740564 12.562993 12.574743 11.821485 10.999746 32 H 4.681332 4.777193 4.971349 4.923625 4.757695 33 H 4.033242 5.127072 6.056972 5.986679 5.063038 34 H 1.079101 2.123215 3.389754 3.843800 3.391026 35 H 3.388375 2.139210 1.084526 2.167361 3.379733 36 H 3.944282 4.863320 4.851976 3.891946 2.678763 37 H 7.254618 8.451214 9.125318 8.749272 7.655090 38 H 8.975682 10.078646 10.552843 10.035168 8.985259 39 H 11.031274 12.026982 12.331312 11.727444 10.763830 40 H 9.856122 10.565014 10.384176 9.518826 8.775191 41 H 7.454297 8.250861 8.166797 7.307615 6.443733 42 H 4.061336 5.011805 5.103531 4.177754 2.932276 43 H 4.392452 5.618053 6.104441 5.448474 4.159938 21 22 23 24 25 21 C 0.000000 22 C 1.382826 0.000000 23 C 3.793036 2.425034 0.000000 24 C 3.527406 2.222022 1.393115 0.000000 25 C 4.798575 3.597958 2.544307 1.468283 0.000000 26 C 6.015040 4.722030 3.012384 2.501616 1.397126 27 C 7.207961 5.974590 4.393093 3.767488 2.414540 28 C 7.398566 6.315926 5.202677 4.255386 2.787317 29 C 6.453390 5.531619 4.953049 3.747518 2.414461 30 C 5.091460 4.150599 3.779915 2.472142 1.397675 31 C 8.775957 7.728012 6.605692 5.683514 4.215462 32 H 6.484190 7.728417 9.833361 9.944572 11.271559 33 H 4.653199 5.332320 6.744771 7.321319 8.770744 34 H 3.867007 4.577250 6.213298 6.551022 7.915358 35 H 5.998910 7.045083 9.116411 8.856006 9.880025 36 H 1.080505 2.085884 4.455175 3.865676 4.915636 37 H 4.835817 3.483720 1.076972 2.223988 2.929046 38 H 6.196757 4.835498 2.706502 2.735154 2.157721 39 H 8.141760 6.862364 5.047391 4.641311 3.394985 40 H 6.931036 6.170201 5.894852 4.613006 3.395210 41 H 4.456870 3.756224 4.048088 2.657634 2.139977 42 H 2.695353 3.896861 6.108446 5.917587 7.108337 43 H 2.832606 3.576380 5.317498 5.502846 6.823005 26 27 28 29 30 26 C 0.000000 27 C 1.382035 0.000000 28 C 2.404001 1.397495 0.000000 29 C 2.783004 2.421319 1.397700 0.000000 30 C 2.410499 2.783389 2.404165 1.381727 0.000000 31 C 3.708796 2.445703 1.428146 2.448107 3.710288 32 H 12.435378 13.669018 13.850524 12.821039 11.501507 33 H 9.645800 10.994506 11.532418 10.818031 9.445481 34 H 8.921889 10.197382 10.571081 9.743356 8.401919 35 H 11.125241 12.142552 12.049061 10.913938 9.776214 36 H 6.239669 7.306164 7.292232 6.200661 4.906404 37 H 2.878593 4.208541 5.252177 5.286933 4.299234 38 H 1.080668 2.125146 3.377189 3.863582 3.396197 39 H 2.141969 1.080049 2.149792 3.398608 3.863415 40 H 3.863159 3.398522 2.149807 1.080178 2.141855 41 H 3.384334 3.863093 3.387746 2.141900 1.079801 42 H 8.305808 9.452742 9.564160 8.548795 7.265903 43 H 7.825854 9.078100 9.441943 8.634244 7.309194 31 32 33 34 35 31 C 0.000000 32 H 15.201166 0.000000 33 H 12.951885 4.152184 0.000000 34 H 11.955244 4.964253 3.560727 0.000000 35 H 13.251088 5.579640 7.024143 4.254083 0.000000 36 H 8.606783 6.629520 5.416629 4.505781 5.822568 37 H 6.582867 10.696238 7.375471 6.956320 10.033568 38 H 4.568867 12.464619 9.388431 8.837380 11.406382 39 H 2.663615 14.570579 11.724455 11.010639 13.108401 40 H 2.667043 13.135323 11.430817 10.256617 11.029478 41 H 4.586999 10.725048 8.990064 7.847375 8.914832 42 H 10.885329 4.574227 3.829846 4.517607 6.137536 43 H 10.816968 5.148439 2.784121 4.424754 7.181986 36 37 38 39 40 36 H 0.000000 37 H 5.529373 0.000000 38 H 6.592580 2.209896 0.000000 39 H 8.304797 4.652899 2.449318 0.000000 40 H 6.521692 6.307820 4.943704 4.288407 0.000000 41 H 4.095539 4.776703 4.284276 4.943136 2.476075 42 H 2.678932 7.081439 8.471504 10.381571 8.886900 43 H 3.385866 6.143142 7.773436 9.895060 9.165706 41 42 43 41 H 0.000000 42 H 6.528457 0.000000 43 H 6.793455 1.780319 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3366377 0.0584631 0.0557306 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.4823408232 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.4470948413 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-47478.chk" B after Tr= -0.000030 0.000018 -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= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 364. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 2324 1940. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 364. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2872 279. Error on total polarization charges = 0.00602 SCF Done: E(RPW6B95D3) = -1756.79213802 A.U. after 5 cycles NFock= 5 Conv=0.36D-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 -0.000000575 -0.000000068 -0.000000157 2 9 -0.000001000 0.000001105 0.000000365 3 9 0.000000511 -0.000000124 0.000000056 4 8 -0.000000846 -0.000000097 -0.000000171 5 1 -0.000000881 0.000000231 -0.000000044 6 7 -0.000001390 -0.000000496 -0.000000543 7 7 -0.000000541 -0.000000534 -0.000000425 8 7 -0.000000691 -0.000000577 -0.000000489 9 7 0.000000389 -0.000000065 0.000000055 10 7 0.000002028 0.000000133 0.000000515 11 6 -0.000000870 -0.000000437 -0.000000451 12 6 -0.000001136 -0.000000574 -0.000000513 13 6 -0.000000408 -0.000000606 -0.000000362 14 6 -0.000000433 -0.000000079 -0.000000207 15 6 -0.000000302 0.000000157 0.000000076 16 6 -0.000000646 0.000000566 0.000000145 17 6 -0.000000612 0.000000927 0.000000318 18 6 -0.000000204 0.000000789 0.000000414 19 6 0.000000133 0.000000528 0.000000237 20 6 0.000000052 0.000000110 0.000000118 21 6 -0.000000010 -0.000000154 -0.000000058 22 6 -0.000000082 -0.000000054 -0.000000079 23 6 -0.000000239 -0.000000030 -0.000000084 24 6 0.000000200 -0.000000044 0.000000048 25 6 0.000000610 -0.000000025 0.000000136 26 6 0.000000526 -0.000000009 0.000000061 27 6 0.000000861 0.000000016 0.000000197 28 6 0.000001342 0.000000067 0.000000325 29 6 0.000001452 0.000000101 0.000000368 30 6 0.000001099 0.000000025 0.000000239 31 6 0.000001721 0.000000106 0.000000425 32 1 -0.000000911 -0.000000445 -0.000000443 33 1 -0.000001385 -0.000000525 -0.000000593 34 1 -0.000001042 0.000000531 0.000000053 35 1 -0.000000114 0.000001083 0.000000566 36 1 0.000000363 -0.000000147 0.000000011 37 1 -0.000000407 -0.000000016 -0.000000108 38 1 0.000000153 -0.000000036 0.000000010 39 1 0.000000798 0.000000012 0.000000185 40 1 0.000001820 0.000000113 0.000000450 41 1 0.000001171 0.000000059 0.000000273 42 1 -0.000000029 -0.000000696 -0.000000379 43 1 -0.000000476 -0.000000821 -0.000000540 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002028 RMS 0.000000594 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 0.000000024 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= -2.27D-11 DEPred=-5.19D-12 R= 4.38D+00 Trust test= 4.38D+00 RLast= 8.54D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 0 0 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00118 0.00374 0.00562 0.00670 0.01092 Eigenvalues --- 0.01192 0.01448 0.01524 0.01620 0.01842 Eigenvalues --- 0.01854 0.01887 0.01987 0.02093 0.02122 Eigenvalues --- 0.02124 0.02156 0.02182 0.02189 0.02216 Eigenvalues --- 0.02229 0.02235 0.02254 0.02260 0.02309 Eigenvalues --- 0.02316 0.02379 0.02430 0.02508 0.02523 Eigenvalues --- 0.02589 0.03442 0.04340 0.05220 0.05444 Eigenvalues --- 0.05612 0.06220 0.06337 0.07063 0.07480 Eigenvalues --- 0.08066 0.08121 0.09301 0.12795 0.13340 Eigenvalues --- 0.15384 0.15740 0.15838 0.15917 0.15987 Eigenvalues --- 0.16002 0.16007 0.16011 0.16043 0.16127 Eigenvalues --- 0.16250 0.16658 0.19948 0.21680 0.22053 Eigenvalues --- 0.22840 0.23067 0.23343 0.23425 0.23656 Eigenvalues --- 0.23944 0.24360 0.24790 0.24909 0.24939 Eigenvalues --- 0.25208 0.25849 0.25875 0.26305 0.26692 Eigenvalues --- 0.27597 0.31336 0.33003 0.34352 0.34673 Eigenvalues --- 0.34937 0.35396 0.35500 0.35800 0.35862 Eigenvalues --- 0.35884 0.35951 0.35999 0.36098 0.36286 Eigenvalues --- 0.36454 0.36566 0.37041 0.38380 0.39857 Eigenvalues --- 0.40607 0.41202 0.41747 0.42306 0.43012 Eigenvalues --- 0.43751 0.44637 0.45067 0.46122 0.46270 Eigenvalues --- 0.46810 0.47257 0.47452 0.47828 0.49460 Eigenvalues --- 0.49959 0.51695 0.52344 0.52817 0.53536 Eigenvalues --- 0.53623 0.54434 0.54755 0.56347 0.57064 Eigenvalues --- 0.60987 0.67491 1.28703 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 220 219 218 217 216 215 214 213 212 211 RFO step: Lambda=-9.01375887D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.17850229D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002739 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34424 -0.00000 0.00000 -0.00000 -0.00000 3.34424 R2 3.19374 -0.00000 0.00000 -0.00000 -0.00000 3.19374 R3 2.53761 0.00000 0.00000 0.00000 0.00000 2.53761 R4 2.57882 0.00000 0.00000 0.00000 0.00000 2.57882 R5 1.82276 -0.00000 0.00000 -0.00000 -0.00000 1.82276 R6 2.66387 0.00000 0.00000 0.00000 0.00000 2.66387 R7 2.56532 0.00000 0.00000 0.00000 0.00000 2.56532 R8 2.48643 0.00000 0.00000 0.00000 0.00000 2.48643 R9 2.55376 0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48837 -0.00000 0.00000 -0.00000 -0.00000 2.48837 R11 2.54294 0.00000 0.00000 -0.00000 -0.00000 2.54294 R12 2.71707 0.00000 0.00000 0.00000 0.00000 2.71707 R13 2.52435 -0.00000 0.00000 -0.00000 -0.00000 2.52435 R14 2.53347 0.00000 0.00000 0.00000 0.00000 2.53347 R15 2.18966 0.00000 0.00000 0.00000 0.00000 2.18966 R16 2.03527 0.00000 0.00000 0.00000 0.00000 2.03527 R17 2.03345 -0.00000 0.00000 -0.00000 -0.00000 2.03345 R18 2.91675 0.00000 0.00000 0.00000 0.00000 2.91675 R19 2.04768 -0.00000 0.00000 -0.00000 -0.00000 2.04768 R20 2.05702 0.00000 0.00000 0.00000 0.00000 2.05702 R21 2.95420 -0.00000 0.00000 -0.00000 -0.00000 2.95420 R22 2.77511 -0.00000 0.00000 0.00000 0.00000 2.77511 R23 2.63483 -0.00000 0.00000 -0.00000 -0.00000 2.63483 R24 2.62753 -0.00000 0.00000 -0.00000 -0.00000 2.62753 R25 2.61390 0.00000 0.00000 0.00000 0.00000 2.61390 R26 2.03921 -0.00000 0.00000 -0.00000 -0.00000 2.03921 R27 2.63618 -0.00000 0.00000 -0.00000 -0.00000 2.63618 R28 2.59433 -0.00000 0.00000 0.00000 0.00000 2.59433 R29 2.04946 -0.00000 0.00000 -0.00000 -0.00000 2.04946 R30 2.57046 0.00000 0.00000 0.00000 0.00000 2.57046 R31 2.61316 -0.00000 0.00000 -0.00000 -0.00000 2.61316 R32 2.04186 -0.00000 0.00000 -0.00000 -0.00000 2.04186 R33 2.63261 -0.00000 0.00000 0.00000 0.00000 2.63261 R34 2.03518 -0.00000 0.00000 -0.00000 -0.00000 2.03518 R35 2.77465 -0.00000 0.00000 0.00000 0.00000 2.77465 R36 2.64018 -0.00000 0.00000 -0.00000 -0.00000 2.64018 R37 2.64122 0.00000 0.00000 0.00000 0.00000 2.64122 R38 2.61167 0.00000 0.00000 0.00000 0.00000 2.61167 R39 2.04217 -0.00000 0.00000 -0.00000 -0.00000 2.04217 R40 2.64088 0.00000 0.00000 -0.00000 -0.00000 2.64088 R41 2.04100 0.00000 0.00000 0.00000 0.00000 2.04100 R42 2.64127 0.00000 0.00000 -0.00000 -0.00000 2.64127 R43 2.69881 0.00000 0.00000 0.00000 0.00000 2.69881 R44 2.61109 0.00000 0.00000 0.00000 0.00000 2.61109 R45 2.04124 0.00000 0.00000 -0.00000 -0.00000 2.04124 R46 2.04053 0.00000 0.00000 -0.00000 -0.00000 2.04053 A1 1.55286 0.00000 0.00000 0.00000 0.00000 1.55286 A2 1.89948 -0.00000 0.00000 -0.00000 -0.00000 1.89948 A3 1.78828 0.00000 0.00000 0.00000 0.00000 1.78828 A4 1.78391 0.00000 0.00000 0.00000 0.00000 1.78391 A5 1.91521 -0.00000 0.00000 0.00000 0.00000 1.91521 A6 2.10281 -0.00000 0.00000 -0.00000 -0.00000 2.10281 A7 2.25650 0.00000 0.00000 0.00000 0.00000 2.25650 A8 1.95894 -0.00000 0.00000 0.00000 0.00000 1.95894 A9 2.01197 -0.00000 0.00000 -0.00000 -0.00000 2.01197 A10 2.15007 0.00000 0.00000 -0.00000 -0.00000 2.15007 A11 2.12112 0.00000 0.00000 0.00000 0.00000 2.12112 A12 1.92524 -0.00000 0.00000 -0.00000 -0.00000 1.92524 A13 2.21875 0.00000 0.00000 0.00000 0.00000 2.21875 A14 2.13919 0.00000 0.00000 -0.00000 -0.00000 2.13919 A15 1.93450 0.00000 0.00000 0.00000 0.00000 1.93450 A16 1.87756 -0.00000 0.00000 -0.00000 -0.00000 1.87756 A17 1.91910 -0.00000 0.00000 0.00000 0.00000 1.91910 A18 1.92570 -0.00000 0.00000 -0.00000 -0.00000 1.92570 A19 1.88581 -0.00000 0.00000 0.00000 0.00000 1.88581 A20 1.92151 0.00000 0.00000 -0.00000 -0.00000 1.92151 A21 1.83263 0.00000 0.00000 -0.00000 -0.00000 1.83263 A22 1.94308 0.00000 0.00000 0.00000 0.00000 1.94308 A23 1.95931 -0.00000 0.00000 -0.00000 -0.00000 1.95931 A24 1.91532 -0.00000 0.00000 -0.00000 -0.00000 1.91532 A25 1.97051 -0.00000 0.00000 -0.00000 -0.00000 1.97051 A26 1.84494 0.00000 0.00000 0.00000 0.00000 1.84494 A27 2.09276 0.00000 0.00000 0.00000 0.00000 2.09276 A28 2.11351 -0.00000 0.00000 -0.00000 -0.00000 2.11351 A29 2.07288 -0.00000 0.00000 -0.00000 -0.00000 2.07288 A30 2.07531 0.00000 0.00000 0.00000 0.00000 2.07531 A31 2.13493 0.00000 0.00000 -0.00000 -0.00000 2.13493 A32 2.07045 -0.00000 0.00000 0.00000 0.00000 2.07045 A33 2.06678 -0.00000 0.00000 -0.00000 -0.00000 2.06678 A34 2.08972 -0.00000 0.00000 -0.00000 -0.00000 2.08972 A35 2.12474 0.00000 0.00000 0.00000 0.00000 2.12474 A36 2.05626 -0.00000 0.00000 0.00000 0.00000 2.05626 A37 2.07205 -0.00000 0.00000 -0.00000 -0.00000 2.07205 A38 2.15264 0.00000 0.00000 0.00000 0.00000 2.15264 A39 2.11738 -0.00000 0.00000 -0.00000 -0.00000 2.11738 A40 2.05698 -0.00000 0.00000 -0.00000 -0.00000 2.05698 A41 2.11133 0.00000 0.00000 -0.00000 -0.00000 2.11133 A42 2.11337 0.00000 0.00000 0.00000 0.00000 2.11337 A43 2.22921 -0.00000 0.00000 -0.00000 -0.00000 2.22921 A44 2.04357 0.00000 0.00000 0.00000 0.00000 2.04357 A45 2.01020 0.00000 0.00000 0.00000 0.00000 2.01020 A46 1.96628 0.00000 0.00000 -0.00000 -0.00000 1.96628 A47 2.19193 -0.00000 0.00000 -0.00000 -0.00000 2.19193 A48 2.12377 0.00000 0.00000 0.00000 0.00000 2.12377 A49 1.94757 0.00000 0.00000 0.00000 0.00000 1.94758 A50 2.10236 -0.00000 0.00000 -0.00000 -0.00000 2.10236 A51 2.23321 -0.00000 0.00000 0.00000 0.00000 2.23321 A52 1.99908 -0.00000 0.00000 -0.00000 -0.00000 1.99908 A53 2.09328 0.00000 0.00000 -0.00000 -0.00000 2.09328 A54 2.19076 -0.00000 0.00000 0.00000 0.00000 2.19076 A55 2.12246 -0.00000 0.00000 0.00000 0.00000 2.12246 A56 2.08037 0.00000 0.00000 -0.00000 -0.00000 2.08037 A57 2.08036 0.00000 0.00000 -0.00000 -0.00000 2.08036 A58 2.10554 0.00000 0.00000 0.00000 0.00000 2.10554 A59 2.10442 -0.00000 0.00000 0.00000 0.00000 2.10442 A60 2.07321 -0.00000 0.00000 -0.00000 -0.00000 2.07321 A61 2.08986 0.00000 0.00000 0.00000 0.00000 2.08986 A62 2.10170 0.00000 0.00000 -0.00000 -0.00000 2.10170 A63 2.09162 -0.00000 0.00000 -0.00000 -0.00000 2.09162 A64 2.09527 -0.00000 0.00000 -0.00000 -0.00000 2.09527 A65 2.09238 0.00000 0.00000 0.00000 0.00000 2.09238 A66 2.09554 0.00000 0.00000 0.00000 0.00000 2.09554 A67 2.09022 -0.00000 0.00000 0.00000 0.00000 2.09022 A68 2.09117 0.00000 0.00000 0.00000 0.00000 2.09117 A69 2.10179 0.00000 0.00000 -0.00000 -0.00000 2.10179 A70 2.10512 0.00000 0.00000 0.00000 0.00000 2.10512 A71 2.07568 0.00000 0.00000 -0.00000 -0.00000 2.07568 A72 2.10239 -0.00000 0.00000 -0.00000 -0.00000 2.10239 A73 3.14039 -0.00000 0.00000 -0.00000 -0.00000 3.14039 A74 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D1 -0.00331 0.00000 0.00000 0.00000 0.00000 -0.00331 D2 3.08612 0.00000 0.00000 -0.00000 -0.00000 3.08612 D3 -0.00231 -0.00000 0.00000 0.00000 0.00000 -0.00231 D4 3.13036 0.00000 0.00000 0.00001 0.00001 3.13036 D5 -2.86311 -0.00000 0.00000 -0.00000 -0.00000 -2.86312 D6 -0.79163 -0.00000 0.00000 -0.00000 -0.00000 -0.79163 D7 1.27285 0.00000 0.00000 -0.00000 -0.00000 1.27285 D8 0.00409 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-3.13603 D63 -3.10264 0.00000 0.00000 0.00000 0.00000 -3.10264 D64 0.10829 -0.00000 0.00000 -0.00000 -0.00000 0.10828 D65 0.10687 0.00000 0.00000 -0.00000 -0.00000 0.10687 D66 -2.96539 -0.00000 0.00000 -0.00000 -0.00000 -2.96539 D67 -0.04617 -0.00000 0.00000 -0.00000 -0.00000 -0.04617 D68 3.02264 0.00000 0.00000 0.00000 0.00000 3.02264 D69 3.03001 -0.00000 0.00000 -0.00000 -0.00000 3.03001 D70 -0.05150 0.00000 0.00000 0.00000 0.00000 -0.05150 D71 0.09394 -0.00000 0.00000 -0.00000 -0.00000 0.09394 D72 -3.10423 -0.00000 0.00000 -0.00000 -0.00000 -3.10423 D73 -3.07043 -0.00000 0.00000 -0.00000 -0.00000 -3.07043 D74 0.01459 -0.00000 0.00000 -0.00000 -0.00000 0.01459 D75 0.00763 0.00000 0.00000 -0.00000 -0.00000 0.00762 D76 3.13737 0.00000 0.00000 0.00000 0.00000 3.13738 D77 -3.12421 -0.00000 0.00000 -0.00001 -0.00001 -3.12421 D78 0.00554 -0.00000 0.00000 -0.00000 -0.00000 0.00554 D79 -3.06103 -0.00000 0.00000 -0.00004 -0.00004 -3.06108 D80 0.08041 -0.00000 0.00000 -0.00004 -0.00004 0.08036 D81 0.09299 -0.00000 0.00000 -0.00005 -0.00005 0.09294 D82 -3.04875 -0.00000 0.00000 -0.00005 -0.00005 -3.04880 D83 -3.13844 -0.00000 0.00000 -0.00000 -0.00000 -3.13844 D84 0.01038 -0.00000 0.00000 -0.00000 -0.00000 0.01037 D85 0.00331 0.00000 0.00000 -0.00000 -0.00000 0.00330 D86 -3.13106 -0.00000 0.00000 -0.00000 -0.00000 -3.13107 D87 3.13867 0.00000 0.00000 0.00000 0.00000 3.13867 D88 -0.00176 -0.00000 0.00000 0.00000 0.00000 -0.00176 D89 -0.00307 0.00000 0.00000 0.00000 0.00000 -0.00307 D90 3.13968 -0.00000 0.00000 0.00000 0.00000 3.13969 D91 -0.00119 -0.00000 0.00000 0.00000 0.00000 -0.00119 D92 -3.14033 -0.00000 0.00000 -0.00000 -0.00000 -3.14033 D93 3.13330 -0.00000 0.00000 0.00000 0.00000 3.13331 D94 -0.00583 0.00000 0.00000 0.00000 0.00000 -0.00583 D95 -0.00119 0.00000 0.00000 0.00000 0.00000 -0.00119 D96 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 D97 3.13796 -0.00000 0.00000 0.00000 0.00000 3.13796 D98 -0.00250 0.00000 0.00000 0.00000 0.00000 -0.00250 D99 0.00142 0.00000 0.00000 -0.00000 -0.00000 0.00142 D100 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D101 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D102 -0.00054 -0.00000 0.00000 0.00000 0.00000 -0.00054 D103 0.00073 -0.00000 0.00000 -0.00000 -0.00000 0.00073 D104 3.14114 0.00000 0.00000 0.00000 0.00000 3.14114 D105 -3.14003 -0.00000 0.00000 -0.00000 -0.00000 -3.14003 D106 0.00038 0.00000 0.00000 -0.00000 -0.00000 0.00038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000167 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-6.102429D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230424 5.330084 7.763597 2 9 0 -0.203579 7.355426 1.467814 3 9 0 3.054929 10.102380 4.835539 4 8 0 2.795744 5.892482 5.092402 5 1 0 1.848584 5.713661 5.056491 6 7 0 4.825378 6.250013 1.486284 7 7 0 4.794778 8.246447 2.543003 8 7 0 4.713262 7.233244 3.433531 9 7 0 1.924304 7.702738 8.770838 10 7 0 -0.168171 9.200036 15.905343 11 6 0 4.864258 7.603940 1.395709 12 6 0 4.719672 6.055155 2.783238 13 6 0 4.478084 7.503271 4.826040 14 6 0 2.992691 7.285281 5.184378 15 6 0 2.086292 8.055939 4.170264 16 6 0 1.291248 7.347091 3.270549 17 6 0 0.557313 8.048030 2.330699 18 6 0 0.529598 9.442640 2.312417 19 6 0 1.357714 10.111253 3.179557 20 6 0 2.140996 9.441472 4.067295 21 6 0 2.641609 7.810412 6.510101 22 6 0 2.259316 7.094469 7.629692 23 6 0 1.765551 5.490817 9.380488 24 6 0 1.654980 6.829082 9.751420 25 6 0 1.266452 7.316553 11.080809 26 6 0 1.070450 6.442316 12.152841 27 6 0 0.701228 6.922705 13.394985 28 6 0 0.523254 8.296111 13.582260 29 6 0 0.719724 9.179047 12.516714 30 6 0 1.088517 8.688659 11.278699 31 6 0 0.141668 8.795877 14.864535 32 1 0 4.952242 8.129956 0.460009 33 1 0 4.647787 5.110997 3.294410 34 1 0 1.281012 6.268620 3.235136 35 1 0 -0.185323 9.941259 1.667077 36 1 0 2.660959 8.883477 6.635185 37 1 0 1.585634 4.618594 9.986066 38 1 0 1.211391 5.378264 12.027256 39 1 0 0.551790 6.243774 14.221561 40 1 0 0.581649 10.239934 12.665845 41 1 0 1.242869 9.360577 10.447632 42 1 0 4.763421 8.531823 5.012635 43 1 0 5.075298 6.832098 5.440657 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.047217 0.000000 3 F 5.659342 5.431869 0.000000 4 O 2.787681 4.926843 4.225683 0.000000 5 H 2.760680 4.448075 4.556857 0.964561 0.000000 6 N 6.854540 5.149047 5.403030 4.153472 4.679247 7 N 6.506588 5.189752 3.424512 4.004588 4.627385 8 N 5.341908 5.296631 3.598283 2.868165 3.626226 9 N 2.595714 7.614635 4.745858 4.191340 4.214087 10 N 9.328334 14.554934 11.564738 11.689500 11.572368 11 C 7.256549 5.074439 4.620423 4.568739 5.105759 12 C 5.614807 5.259225 4.833564 3.010016 3.677967 13 C 4.289984 5.763463 2.963247 2.344325 3.189057 14 C 3.325090 4.902439 2.839298 1.409658 1.948159 15 C 4.512550 3.610743 2.359825 2.456462 2.515586 16 C 5.013767 2.341886 3.626484 2.774625 2.483609 17 C 6.301024 1.342844 4.090558 4.157398 3.814001 18 C 7.037136 2.367988 3.630247 5.046519 4.814037 19 C 6.680915 3.600317 2.371265 4.850251 4.806522 20 C 5.529390 4.075037 1.364651 3.751648 3.867892 21 C 2.809333 5.807475 2.868469 2.389997 2.671748 22 C 1.769695 6.640986 4.181845 2.858386 2.949016 23 C 1.690052 8.364487 6.601937 4.428354 4.330531 24 C 2.555302 8.505846 6.069615 4.887230 4.829493 25 C 3.984870 9.724823 7.068443 6.342534 6.261034 26 C 4.674191 10.799385 8.418856 7.288948 7.175974 27 C 6.048752 11.969266 9.429441 8.624456 8.503452 28 C 6.750450 12.172632 9.283163 9.111495 9.006347 29 C 6.299909 11.236382 8.081224 8.380441 8.302900 30 C 4.993988 9.985013 6.883291 7.000250 6.938601 31 C 8.173000 13.478361 10.524961 10.534154 10.421676 32 H 8.281906 5.310184 5.160961 5.578157 6.049696 33 H 5.085792 5.648864 5.461336 2.696953 3.362093 34 H 4.721144 2.551192 4.517277 2.425970 1.986820 35 H 8.016627 2.593563 4.534792 6.083765 5.787702 36 H 3.753036 6.102643 2.208996 3.368145 3.633176 37 H 2.421021 9.124262 7.665421 5.199530 5.056582 38 H 4.384009 10.835734 8.799813 7.132097 7.007858 39 H 6.734830 12.824368 10.452366 9.407459 9.271526 40 H 7.131417 11.590206 8.212778 9.008862 8.943967 41 H 4.942083 9.313967 5.943856 6.566399 6.536917 42 H 4.922906 6.214560 2.327436 3.293059 4.054656 43 H 3.968049 6.627511 3.891376 2.490086 3.436593 6 7 8 9 10 6 N 0.000000 7 N 2.259058 0.000000 8 N 2.184281 1.351394 0.000000 9 N 7.974419 6.879038 6.040327 0.000000 10 N 15.541796 14.286088 13.536719 7.584294 0.000000 11 C 1.357510 1.316787 2.076760 7.940127 15.440283 12 C 1.315764 2.205701 1.345665 6.810283 14.351687 13 C 3.584025 2.421747 1.437812 4.703510 12.133329 14 C 4.255164 3.338895 2.455308 3.765424 11.340037 15 C 4.238833 3.165465 2.849662 4.616955 12.004318 16 C 4.108194 3.689565 3.427785 5.548011 12.853067 17 C 4.707683 4.247417 4.376302 6.592668 13.642742 18 C 5.415634 4.435742 4.862239 6.832544 13.612985 19 C 5.459033 3.961832 4.427996 6.114278 12.849291 20 C 4.904379 3.285439 3.448837 5.019309 12.063578 21 C 5.695826 4.534769 3.753685 2.374247 9.904367 22 C 6.711129 5.799140 4.863012 1.335828 8.877641 23 C 8.500434 7.970001 6.862314 2.299885 7.750569 24 C 8.871258 7.989276 7.030801 1.340654 6.842227 25 C 10.288750 9.284821 8.388581 2.432668 5.374177 26 C 11.309814 10.463006 9.482722 3.708865 4.818763 27 C 12.620550 11.673686 10.743529 4.846350 3.499141 28 C 13.000286 11.836958 11.030982 5.046268 2.586864 29 C 12.128727 10.814375 10.111316 4.202629 3.503085 30 C 10.761157 9.499700 8.763770 2.821338 4.821474 31 C 14.401255 13.182315 12.410042 6.442506 1.158718 32 H 2.145581 2.092183 3.114969 8.855551 16.307116 33 H 2.144345 3.227579 2.127810 6.642721 14.104940 34 H 3.952387 4.091137 3.570743 5.754522 13.085392 35 H 6.226163 5.333014 5.869398 7.741118 14.257557 36 H 6.175033 4.658857 4.145577 2.549081 9.697423 37 H 9.241416 8.880266 7.717135 3.332180 7.687866 38 H 11.177341 10.536517 9.463412 4.063950 5.616822 39 H 13.433200 12.585800 11.605106 5.807130 3.477492 40 H 12.606002 11.144342 10.552063 4.838509 3.483958 41 H 10.139810 8.737305 8.109672 2.454470 5.639452 42 H 4.200672 2.486263 2.045090 4.782474 11.975734 43 H 4.004790 3.236583 2.078591 4.666571 11.941975 11 12 13 14 15 11 C 0.000000 12 C 2.084437 0.000000 13 C 3.453467 2.515640 0.000000 14 C 4.237726 3.203302 1.543477 0.000000 15 C 3.952158 3.586316 2.540896 1.563297 0.000000 16 C 4.043192 3.696033 3.549630 2.561537 1.394291 17 C 4.429582 4.636978 4.679309 3.828358 2.392036 18 C 4.796920 5.408645 5.066556 4.355362 2.792459 19 C 4.665253 5.283158 4.387390 3.831263 2.395129 20 C 4.234389 4.445842 3.129584 2.573405 1.390430 21 C 5.580305 4.613976 2.510586 1.468524 2.417333 22 C 6.775532 5.533682 3.598683 2.560041 3.594719 23 C 8.821790 7.250449 5.670168 4.725814 5.816284 24 C 8.984307 7.651592 5.716977 4.780739 5.730664 25 C 10.335761 9.075546 7.033604 6.144003 6.998176 26 C 11.465524 10.062612 8.149823 7.277711 8.207146 27 C 12.719179 11.380233 9.382351 8.532077 9.396707 28 C 12.955132 11.800452 9.640574 8.811602 9.543922 29 C 11.972254 10.977196 8.722383 7.906699 8.531829 30 C 10.635146 9.606949 7.384519 6.537285 7.205952 31 C 14.322459 13.207096 11.011209 10.203709 10.894793 32 H 1.077018 3.123505 4.436190 5.183915 4.688831 33 H 3.141129 1.076057 2.845640 3.322474 4.000132 34 H 4.243374 3.474789 3.778440 2.786214 2.171969 35 H 5.570903 6.356618 6.137605 5.433727 3.870479 36 H 5.826135 5.203384 2.912030 2.183832 2.662874 37 H 9.667260 7.985401 6.581300 5.669854 6.774183 38 H 11.459794 9.910504 8.188068 7.323574 8.346720 39 H 13.599629 12.175469 10.260504 9.418780 10.327982 40 H 12.341198 11.502240 9.172463 8.397348 8.899926 41 H 9.906439 9.041952 6.746740 5.922042 6.466746 42 H 3.735410 3.332568 1.083584 2.172291 2.846590 43 H 4.123334 2.791412 1.088527 2.146697 3.470712 16 17 18 19 20 16 C 0.000000 17 C 1.383217 0.000000 18 C 2.426819 1.395005 0.000000 19 C 2.766457 2.370251 1.372861 0.000000 20 C 2.396520 2.732306 2.382478 1.360228 0.000000 21 C 3.540176 4.676339 4.974466 4.246738 2.979643 22 C 4.472483 5.646717 6.064589 5.451383 4.267680 23 C 6.403286 7.595966 8.191587 7.743792 6.631640 24 C 6.511707 7.599855 7.964668 7.351898 6.274557 25 C 7.810359 8.809220 9.052507 8.381436 7.380344 26 C 8.930985 9.965746 10.301864 9.698631 8.690055 27 C 10.150489 11.122297 11.366742 10.721604 9.768465 28 C 10.383730 11.254347 11.328015 10.592795 9.719233 29 C 9.443213 10.249901 10.209471 9.405240 8.572138 30 C 8.122276 8.986617 9.015269 8.227536 7.326580 31 C 11.740572 12.563004 12.574754 11.821493 10.999749 32 H 4.681334 4.777195 4.971351 4.923628 4.757698 33 H 4.033243 5.127073 6.056973 5.986680 5.063039 34 H 1.079101 2.123215 3.389754 3.843800 3.391025 35 H 3.388375 2.139210 1.084526 2.167361 3.379733 36 H 3.944283 4.863321 4.851977 3.891947 2.678764 37 H 7.254622 8.451220 9.125323 8.749276 7.655092 38 H 8.975667 10.078625 10.552824 10.035158 8.985255 39 H 11.031264 12.026968 12.331299 11.727436 10.763826 40 H 9.856148 10.565049 10.384212 9.518850 8.775201 41 H 7.454327 8.250901 8.166836 7.307641 6.443747 42 H 4.061335 5.011804 5.103530 4.177753 2.932275 43 H 4.392451 5.618052 6.104441 5.448474 4.159937 21 22 23 24 25 21 C 0.000000 22 C 1.382826 0.000000 23 C 3.793036 2.425034 0.000000 24 C 3.527406 2.222022 1.393115 0.000000 25 C 4.798575 3.597958 2.544308 1.468283 0.000000 26 C 6.015043 4.722031 3.012384 2.501616 1.397126 27 C 7.207963 5.974591 4.393094 3.767489 2.414540 28 C 7.398565 6.315926 5.202679 4.255386 2.787317 29 C 6.453387 5.531617 4.953051 3.747518 2.414461 30 C 5.091457 4.150597 3.779917 2.472142 1.397675 31 C 8.775956 7.728012 6.605694 5.683515 4.215462 32 H 6.484192 7.728418 9.833361 9.944573 11.271559 33 H 4.653199 5.332320 6.744768 7.321318 8.770742 34 H 3.867008 4.577252 6.213301 6.551025 7.915362 35 H 5.998911 7.045087 9.116416 8.856012 9.880034 36 H 1.080505 2.085884 4.455175 3.865677 4.915635 37 H 4.835817 3.483720 1.076972 2.223989 2.929048 38 H 6.196763 4.835502 2.706500 2.735155 2.157721 39 H 8.141763 6.862365 5.047390 4.641311 3.394985 40 H 6.931031 6.170198 5.894854 4.613006 3.395210 41 H 4.456864 3.756221 4.048090 2.657633 2.139977 42 H 2.695353 3.896860 6.108444 5.917586 7.108334 43 H 2.832605 3.576377 5.317493 5.502842 6.822999 26 27 28 29 30 26 C 0.000000 27 C 1.382035 0.000000 28 C 2.404001 1.397495 0.000000 29 C 2.783004 2.421319 1.397700 0.000000 30 C 2.410499 2.783389 2.404165 1.381727 0.000000 31 C 3.708796 2.445703 1.428146 2.448107 3.710288 32 H 12.435383 13.669022 13.850524 12.821035 11.501503 33 H 9.645805 10.994509 11.532415 10.818023 9.445472 34 H 8.921882 10.197378 10.571088 9.743374 8.401937 35 H 11.125233 12.142547 12.049073 10.913968 9.776244 36 H 6.239672 7.306166 7.292231 6.200656 4.906398 37 H 2.878592 4.208542 5.252180 5.286938 4.299239 38 H 1.080668 2.125146 3.377189 3.863582 3.396197 39 H 2.141969 1.080049 2.149792 3.398608 3.863415 40 H 3.863159 3.398522 2.149807 1.080178 2.141855 41 H 3.384334 3.863093 3.387746 2.141899 1.079801 42 H 8.305818 9.452749 9.564154 8.548777 7.265884 43 H 7.825865 9.078107 9.441936 8.634222 7.309171 31 32 33 34 35 31 C 0.000000 32 H 15.201165 0.000000 33 H 12.951882 4.152184 0.000000 34 H 11.955252 4.964255 3.560727 0.000000 35 H 13.251102 5.579642 7.024143 4.254083 0.000000 36 H 8.606782 6.629523 5.416630 4.505782 5.822570 37 H 6.582871 10.696237 7.375467 6.956324 10.033575 38 H 4.568866 12.464629 9.388443 8.837362 11.406360 39 H 2.663615 14.570585 11.724462 11.010628 13.108386 40 H 2.667043 13.135316 11.430804 10.256643 11.029521 41 H 4.586999 10.725040 8.990050 7.847405 8.914879 42 H 10.885323 4.574227 3.829846 4.517606 6.137535 43 H 10.816959 5.148439 2.784122 4.424753 7.181986 36 37 38 39 40 36 H 0.000000 37 H 5.529373 0.000000 38 H 6.592587 2.209890 0.000000 39 H 8.304801 4.652898 2.449317 0.000000 40 H 6.521684 6.307826 4.943704 4.288407 0.000000 41 H 4.095528 4.776708 4.284276 4.943136 2.476075 42 H 2.678932 7.081435 8.471527 10.381586 8.886871 43 H 3.385866 6.143135 7.773462 9.895076 9.165674 41 42 43 41 H 0.000000 42 H 6.528423 0.000000 43 H 6.793417 1.780319 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3366378 0.0584630 0.0557307 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.4821740792 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.4469281006 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-47478.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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1331. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3330 235. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2688. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 2144 1813. Error on total polarization charges = 0.00602 SCF Done: E(RPW6B95D3) = -1756.79213802 A.U. after 6 cycles NFock= 6 Conv=0.19D-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 -0.000000577 -0.000000100 -0.000000125 2 9 -0.000000978 0.000001131 0.000000403 3 9 0.000000449 -0.000000100 0.000000044 4 8 -0.000000823 -0.000000048 -0.000000278 5 1 -0.000000936 0.000000223 -0.000000108 6 7 -0.000001267 -0.000000469 -0.000000510 7 7 -0.000000509 -0.000000509 -0.000000402 8 7 -0.000000697 -0.000000568 -0.000000412 9 7 0.000000296 -0.000000044 0.000000092 10 7 0.000002020 0.000000132 0.000000507 11 6 -0.000000988 -0.000000521 -0.000000445 12 6 -0.000001236 -0.000000529 -0.000000588 13 6 -0.000000368 -0.000000579 -0.000000402 14 6 -0.000000346 -0.000000225 -0.000000154 15 6 -0.000000306 0.000000197 0.000000026 16 6 -0.000000736 0.000000486 0.000000112 17 6 -0.000000623 0.000000804 0.000000294 18 6 -0.000000179 0.000000830 0.000000388 19 6 0.000000150 0.000000514 0.000000305 20 6 0.000000125 0.000000237 0.000000116 21 6 0.000000026 -0.000000100 -0.000000069 22 6 -0.000000001 -0.000000110 -0.000000026 23 6 -0.000000268 -0.000000020 -0.000000049 24 6 0.000000277 -0.000000068 -0.000000011 25 6 0.000000624 -0.000000007 0.000000134 26 6 0.000000509 -0.000000001 0.000000130 27 6 0.000000896 0.000000030 0.000000189 28 6 0.000001343 0.000000077 0.000000353 29 6 0.000001444 0.000000057 0.000000354 30 6 0.000001076 0.000000056 0.000000269 31 6 0.000001734 0.000000081 0.000000365 32 1 -0.000000914 -0.000000449 -0.000000421 33 1 -0.000001405 -0.000000555 -0.000000578 34 1 -0.000001030 0.000000525 0.000000065 35 1 -0.000000133 0.000001107 0.000000561 36 1 0.000000366 -0.000000112 0.000000003 37 1 -0.000000432 0.000000004 -0.000000126 38 1 0.000000159 -0.000000033 0.000000013 39 1 0.000000804 0.000000021 0.000000172 40 1 0.000001805 0.000000110 0.000000442 41 1 0.000001149 0.000000050 0.000000276 42 1 -0.000000009 -0.000000694 -0.000000369 43 1 -0.000000493 -0.000000833 -0.000000540 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002020 RMS 0.000000593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000101 RMS 0.000000024 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= -5.46D-12 DEPred=-6.10D-12 R= 8.94D-01 Trust test= 8.94D-01 RLast= 9.47D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 0 0 0 0 0 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00118 0.00374 0.00562 0.00670 0.01092 Eigenvalues --- 0.01192 0.01448 0.01524 0.01620 0.01842 Eigenvalues --- 0.01854 0.01887 0.01987 0.02093 0.02122 Eigenvalues --- 0.02124 0.02156 0.02182 0.02189 0.02216 Eigenvalues --- 0.02229 0.02235 0.02254 0.02260 0.02309 Eigenvalues --- 0.02316 0.02379 0.02430 0.02508 0.02523 Eigenvalues --- 0.02589 0.03442 0.04340 0.05220 0.05444 Eigenvalues --- 0.05612 0.06220 0.06337 0.07063 0.07480 Eigenvalues --- 0.08066 0.08121 0.09301 0.12795 0.13340 Eigenvalues --- 0.15384 0.15740 0.15838 0.15917 0.15987 Eigenvalues --- 0.16002 0.16007 0.16011 0.16043 0.16127 Eigenvalues --- 0.16250 0.16658 0.19948 0.21680 0.22053 Eigenvalues --- 0.22840 0.23067 0.23343 0.23425 0.23656 Eigenvalues --- 0.23944 0.24360 0.24790 0.24909 0.24939 Eigenvalues --- 0.25208 0.25849 0.25875 0.26305 0.26692 Eigenvalues --- 0.27597 0.31336 0.33003 0.34352 0.34673 Eigenvalues --- 0.34937 0.35396 0.35500 0.35800 0.35862 Eigenvalues --- 0.35884 0.35951 0.35999 0.36098 0.36286 Eigenvalues --- 0.36454 0.36566 0.37041 0.38380 0.39857 Eigenvalues --- 0.40607 0.41202 0.41747 0.42306 0.43012 Eigenvalues --- 0.43751 0.44637 0.45067 0.46122 0.46270 Eigenvalues --- 0.46810 0.47257 0.47452 0.47828 0.49460 Eigenvalues --- 0.49959 0.51695 0.52344 0.52817 0.53536 Eigenvalues --- 0.53623 0.54434 0.54755 0.56347 0.57064 Eigenvalues --- 0.60987 0.67491 1.28703 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 221 220 219 218 217 216 215 214 213 212 RFO step: Lambda=-4.84601704D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.17850229D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001245 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34424 0.00000 0.00000 0.00000 0.00000 3.34424 R2 3.19374 -0.00000 0.00000 0.00000 0.00000 3.19374 R3 2.53761 -0.00000 0.00000 -0.00000 -0.00000 2.53761 R4 2.57882 0.00000 0.00000 0.00000 0.00000 2.57882 R5 1.82276 0.00000 0.00000 0.00000 0.00000 1.82276 R6 2.66387 -0.00000 0.00000 -0.00000 -0.00000 2.66387 R7 2.56532 -0.00000 0.00000 -0.00000 -0.00000 2.56532 R8 2.48643 -0.00000 0.00000 -0.00000 -0.00000 2.48643 R9 2.55376 0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48837 0.00000 0.00000 0.00000 0.00000 2.48837 R11 2.54294 0.00000 0.00000 0.00000 0.00000 2.54294 R12 2.71707 -0.00000 0.00000 -0.00000 -0.00000 2.71707 R13 2.52435 0.00000 0.00000 0.00000 0.00000 2.52435 R14 2.53347 -0.00000 0.00000 -0.00000 -0.00000 2.53347 R15 2.18966 0.00000 0.00000 0.00000 0.00000 2.18966 R16 2.03527 -0.00000 0.00000 -0.00000 -0.00000 2.03527 R17 2.03345 0.00000 0.00000 0.00000 0.00000 2.03345 R18 2.91675 -0.00000 0.00000 -0.00000 -0.00000 2.91675 R19 2.04768 0.00000 0.00000 0.00000 0.00000 2.04768 R20 2.05702 0.00000 0.00000 0.00000 0.00000 2.05702 R21 2.95420 0.00000 0.00000 0.00000 0.00000 2.95420 R22 2.77511 0.00000 0.00000 0.00000 0.00000 2.77511 R23 2.63483 0.00000 0.00000 0.00000 0.00000 2.63483 R24 2.62753 0.00000 0.00000 0.00000 0.00000 2.62753 R25 2.61390 -0.00000 0.00000 -0.00000 -0.00000 2.61390 R26 2.03921 0.00000 0.00000 0.00000 0.00000 2.03921 R27 2.63618 0.00000 0.00000 0.00000 0.00000 2.63618 R28 2.59433 0.00000 0.00000 -0.00000 -0.00000 2.59433 R29 2.04946 -0.00000 0.00000 -0.00000 -0.00000 2.04946 R30 2.57046 0.00000 0.00000 0.00000 0.00000 2.57046 R31 2.61316 0.00000 0.00000 0.00000 0.00000 2.61316 R32 2.04186 0.00000 0.00000 0.00000 0.00000 2.04186 R33 2.63261 -0.00000 0.00000 -0.00000 -0.00000 2.63261 R34 2.03518 -0.00000 0.00000 -0.00000 -0.00000 2.03518 R35 2.77465 0.00000 0.00000 -0.00000 -0.00000 2.77465 R36 2.64018 -0.00000 0.00000 -0.00000 -0.00000 2.64018 R37 2.64122 0.00000 0.00000 -0.00000 -0.00000 2.64122 R38 2.61167 -0.00000 0.00000 -0.00000 -0.00000 2.61167 R39 2.04217 -0.00000 0.00000 0.00000 0.00000 2.04217 R40 2.64088 -0.00000 0.00000 -0.00000 -0.00000 2.64088 R41 2.04100 -0.00000 0.00000 -0.00000 -0.00000 2.04100 R42 2.64127 -0.00000 0.00000 -0.00000 -0.00000 2.64127 R43 2.69881 -0.00000 0.00000 -0.00000 -0.00000 2.69881 R44 2.61109 -0.00000 0.00000 -0.00000 -0.00000 2.61109 R45 2.04124 -0.00000 0.00000 -0.00000 -0.00000 2.04124 R46 2.04053 -0.00000 0.00000 0.00000 0.00000 2.04053 A1 1.55286 -0.00000 0.00000 -0.00000 -0.00000 1.55286 A2 1.89948 -0.00000 0.00000 0.00000 0.00000 1.89948 A3 1.78828 -0.00000 0.00000 -0.00000 -0.00000 1.78828 A4 1.78391 -0.00000 0.00000 -0.00000 -0.00000 1.78391 A5 1.91521 0.00000 0.00000 -0.00000 -0.00000 1.91521 A6 2.10281 0.00000 0.00000 0.00000 0.00000 2.10281 A7 2.25650 -0.00000 0.00000 -0.00000 -0.00000 2.25650 A8 1.95894 0.00000 0.00000 -0.00000 -0.00000 1.95894 A9 2.01197 0.00000 0.00000 0.00000 0.00000 2.01197 A10 2.15007 -0.00000 0.00000 0.00000 0.00000 2.15007 A11 2.12112 -0.00000 0.00000 -0.00000 -0.00000 2.12112 A12 1.92524 0.00000 0.00000 0.00000 0.00000 1.92524 A13 2.21875 0.00000 0.00000 -0.00000 -0.00000 2.21875 A14 2.13919 -0.00000 0.00000 0.00000 0.00000 2.13919 A15 1.93450 -0.00000 0.00000 -0.00000 -0.00000 1.93450 A16 1.87756 0.00000 0.00000 0.00000 0.00000 1.87756 A17 1.91910 0.00000 0.00000 -0.00000 -0.00000 1.91910 A18 1.92570 0.00000 0.00000 0.00000 0.00000 1.92570 A19 1.88581 0.00000 0.00000 -0.00000 -0.00000 1.88581 A20 1.92151 -0.00000 0.00000 0.00000 0.00000 1.92151 A21 1.83263 -0.00000 0.00000 0.00000 0.00000 1.83263 A22 1.94308 -0.00000 0.00000 -0.00000 -0.00000 1.94308 A23 1.95931 0.00000 0.00000 0.00000 0.00000 1.95931 A24 1.91532 0.00000 0.00000 0.00000 0.00000 1.91532 A25 1.97051 -0.00000 0.00000 0.00000 0.00000 1.97051 A26 1.84494 -0.00000 0.00000 -0.00000 -0.00000 1.84494 A27 2.09276 -0.00000 0.00000 -0.00000 -0.00000 2.09276 A28 2.11351 0.00000 0.00000 0.00000 0.00000 2.11351 A29 2.07288 0.00000 0.00000 0.00000 0.00000 2.07288 A30 2.07531 -0.00000 0.00000 -0.00000 -0.00000 2.07531 A31 2.13493 -0.00000 0.00000 0.00000 0.00000 2.13493 A32 2.07045 0.00000 0.00000 -0.00000 -0.00000 2.07045 A33 2.06678 -0.00000 0.00000 -0.00000 -0.00000 2.06678 A34 2.08972 -0.00000 0.00000 0.00000 0.00000 2.08972 A35 2.12474 0.00000 0.00000 0.00000 0.00000 2.12474 A36 2.05626 0.00000 0.00000 0.00000 0.00000 2.05626 A37 2.07205 0.00000 0.00000 0.00000 0.00000 2.07205 A38 2.15264 -0.00000 0.00000 -0.00000 -0.00000 2.15264 A39 2.11738 0.00000 0.00000 0.00000 0.00000 2.11738 A40 2.05698 0.00000 0.00000 0.00000 0.00000 2.05698 A41 2.11133 -0.00000 0.00000 -0.00000 -0.00000 2.11133 A42 2.11337 -0.00000 0.00000 -0.00000 -0.00000 2.11337 A43 2.22921 0.00000 0.00000 0.00000 0.00000 2.22921 A44 2.04357 -0.00000 0.00000 -0.00000 -0.00000 2.04357 A45 2.01020 -0.00000 0.00000 -0.00000 -0.00000 2.01020 A46 1.96628 -0.00000 0.00000 0.00000 0.00000 1.96628 A47 2.19193 0.00000 0.00000 0.00000 0.00000 2.19193 A48 2.12377 -0.00000 0.00000 -0.00000 -0.00000 2.12377 A49 1.94758 0.00000 0.00000 -0.00000 -0.00000 1.94758 A50 2.10236 -0.00000 0.00000 0.00000 0.00000 2.10236 A51 2.23321 -0.00000 0.00000 -0.00000 -0.00000 2.23321 A52 1.99908 0.00000 0.00000 0.00000 0.00000 1.99908 A53 2.09328 -0.00000 0.00000 0.00000 0.00000 2.09328 A54 2.19076 -0.00000 0.00000 -0.00000 -0.00000 2.19076 A55 2.12246 0.00000 0.00000 -0.00000 -0.00000 2.12246 A56 2.08037 -0.00000 0.00000 0.00000 0.00000 2.08037 A57 2.08036 -0.00000 0.00000 0.00000 0.00000 2.08036 A58 2.10554 0.00000 0.00000 -0.00000 -0.00000 2.10554 A59 2.10442 -0.00000 0.00000 -0.00000 -0.00000 2.10442 A60 2.07321 -0.00000 0.00000 0.00000 0.00000 2.07321 A61 2.08986 0.00000 0.00000 -0.00000 -0.00000 2.08986 A62 2.10170 -0.00000 0.00000 0.00000 0.00000 2.10170 A63 2.09162 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00408 D9 3.13865 0.00000 0.00000 0.00000 0.00000 3.13865 D10 -0.01312 -0.00000 0.00000 -0.00000 -0.00000 -0.01312 D11 3.13016 -0.00000 0.00000 -0.00000 -0.00000 3.13016 D12 -0.01427 -0.00000 0.00000 -0.00000 -0.00000 -0.01427 D13 -3.02741 0.00000 0.00000 0.00000 0.00000 -3.02741 D14 0.00631 -0.00000 0.00000 -0.00000 -0.00000 0.00631 D15 -3.12838 0.00000 0.00000 0.00000 0.00000 -3.12838 D16 0.01816 0.00000 0.00000 0.00000 0.00000 0.01816 D17 -3.12503 0.00000 0.00000 0.00000 0.00000 -3.12503 D18 3.01664 0.00000 0.00000 -0.00000 -0.00000 3.01664 D19 -0.12655 -0.00000 0.00000 -0.00000 -0.00000 -0.12655 D20 1.74106 0.00000 0.00000 -0.00000 -0.00000 1.74106 D21 -0.36561 0.00000 0.00000 -0.00000 -0.00000 -0.36561 D22 -2.45820 -0.00000 0.00000 -0.00000 -0.00000 -2.45820 D23 -1.24411 0.00000 0.00000 0.00000 0.00000 -1.24411 D24 2.93240 0.00000 0.00000 0.00000 0.00000 2.93240 D25 0.83981 -0.00000 0.00000 0.00000 0.00000 0.83981 D26 0.00822 0.00000 0.00000 0.00000 0.00000 0.00822 D27 -3.08352 -0.00000 0.00000 0.00000 0.00000 -3.08352 D28 -0.01022 -0.00000 0.00000 -0.00000 -0.00000 -0.01022 D29 -3.14069 0.00000 0.00000 0.00000 0.00000 -3.14069 D30 1.21083 -0.00000 0.00000 -0.00000 -0.00000 1.21083 D31 -0.87924 0.00000 0.00000 -0.00000 -0.00000 -0.87924 D32 -2.93236 0.00000 0.00000 -0.00000 -0.00000 -2.93236 D33 -2.99446 -0.00000 0.00000 -0.00000 -0.00000 -2.99446 D34 1.19865 0.00000 0.00000 -0.00000 -0.00000 1.19865 D35 -0.85447 0.00000 0.00000 0.00000 0.00000 -0.85447 D36 -0.89297 -0.00000 0.00000 -0.00000 -0.00000 -0.89297 D37 -2.98304 0.00000 0.00000 -0.00000 -0.00000 -2.98304 D38 1.24702 0.00000 0.00000 0.00000 0.00000 1.24702 D39 -0.07081 0.00000 0.00000 0.00000 0.00000 -0.07081 D40 -3.11477 0.00000 0.00000 -0.00000 -0.00000 -3.11477 D41 1.95042 -0.00000 0.00000 0.00000 0.00000 1.95042 D42 -1.09354 -0.00000 0.00000 -0.00000 -0.00000 -1.09354 D43 -2.20289 -0.00000 0.00000 0.00000 0.00000 -2.20289 D44 1.03634 -0.00000 0.00000 -0.00000 -0.00000 1.03634 D45 0.08882 0.00000 0.00000 -0.00000 -0.00000 0.08882 D46 -3.02962 0.00000 0.00000 -0.00000 -0.00000 -3.02962 D47 -1.97870 0.00000 0.00000 -0.00000 -0.00000 -1.97871 D48 1.18604 0.00000 0.00000 -0.00000 -0.00000 1.18604 D49 2.21045 -0.00000 0.00000 -0.00000 -0.00000 2.21045 D50 -0.90800 0.00000 0.00000 -0.00000 -0.00000 -0.90800 D51 -3.07612 -0.00000 0.00000 -0.00000 -0.00000 -3.07612 D52 -0.01163 -0.00000 0.00000 -0.00000 -0.00000 -0.01163 D53 -0.02989 0.00000 0.00000 0.00000 0.00000 -0.02989 D54 3.03459 0.00000 0.00000 -0.00000 -0.00000 3.03459 D55 0.05172 -0.00000 0.00000 -0.00000 -0.00000 0.05172 D56 3.13505 0.00000 0.00000 0.00000 0.00000 3.13505 D57 -2.99332 -0.00000 0.00000 -0.00000 -0.00000 -2.99332 D58 0.09000 -0.00000 0.00000 0.00000 0.00000 0.09000 D59 3.13999 0.00000 0.00000 0.00000 0.00000 3.13999 D60 -0.06866 -0.00000 0.00000 -0.00000 -0.00000 -0.06866 D61 0.07263 0.00000 0.00000 0.00000 0.00000 0.07263 D62 -3.13603 -0.00000 0.00000 0.00000 0.00000 -3.13603 D63 -3.10264 -0.00000 0.00000 -0.00000 -0.00000 -3.10264 D64 0.10828 0.00000 0.00000 0.00000 0.00000 0.10828 D65 0.10687 -0.00000 0.00000 -0.00000 -0.00000 0.10687 D66 -2.96539 0.00000 0.00000 0.00000 0.00000 -2.96539 D67 -0.04617 0.00000 0.00000 0.00000 0.00000 -0.04617 D68 3.02264 0.00000 0.00000 -0.00000 -0.00000 3.02264 D69 3.03001 0.00000 0.00000 0.00000 0.00000 3.03001 D70 -0.05150 -0.00000 0.00000 -0.00000 -0.00000 -0.05150 D71 0.09394 0.00000 0.00000 0.00000 0.00000 0.09394 D72 -3.10423 0.00000 0.00000 0.00000 0.00000 -3.10423 D73 -3.07043 0.00000 0.00000 -0.00000 -0.00000 -3.07043 D74 0.01459 0.00000 0.00000 0.00000 0.00000 0.01459 D75 0.00762 0.00000 0.00000 0.00000 0.00000 0.00762 D76 3.13738 -0.00000 0.00000 -0.00000 -0.00000 3.13737 D77 -3.12421 0.00000 0.00000 0.00000 0.00000 -3.12421 D78 0.00554 0.00000 0.00000 0.00000 0.00000 0.00554 D79 -3.06108 0.00000 0.00000 0.00002 0.00002 -3.06106 D80 0.08036 0.00000 0.00000 0.00002 0.00002 0.08038 D81 0.09294 0.00000 0.00000 0.00002 0.00002 0.09297 D82 -3.04880 0.00000 0.00000 0.00002 0.00002 -3.04878 D83 -3.13844 0.00000 0.00000 0.00000 0.00000 -3.13844 D84 0.01037 0.00000 0.00000 0.00000 0.00000 0.01037 D85 0.00330 -0.00000 0.00000 0.00000 0.00000 0.00330 D86 -3.13107 -0.00000 0.00000 0.00000 0.00000 -3.13107 D87 3.13867 -0.00000 0.00000 -0.00000 -0.00000 3.13867 D88 -0.00176 0.00000 0.00000 -0.00000 -0.00000 -0.00176 D89 -0.00307 -0.00000 0.00000 -0.00000 -0.00000 -0.00307 D90 3.13969 0.00000 0.00000 -0.00000 -0.00000 3.13969 D91 -0.00119 0.00000 0.00000 -0.00000 -0.00000 -0.00119 D92 -3.14033 0.00000 0.00000 0.00000 0.00000 -3.14033 D93 3.13331 0.00000 0.00000 -0.00000 -0.00000 3.13331 D94 -0.00583 -0.00000 0.00000 -0.00000 -0.00000 -0.00583 D95 -0.00119 -0.00000 0.00000 -0.00000 -0.00000 -0.00119 D96 3.14154 -0.00000 0.00000 -0.00000 -0.00000 3.14154 D97 3.13796 0.00000 0.00000 -0.00000 -0.00000 3.13796 D98 -0.00250 -0.00000 0.00000 -0.00000 -0.00000 -0.00250 D99 0.00142 -0.00000 0.00000 0.00000 0.00000 0.00142 D100 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14100 D101 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D102 -0.00054 0.00000 0.00000 -0.00000 -0.00000 -0.00054 D103 0.00073 0.00000 0.00000 0.00000 0.00000 0.00073 D104 3.14114 -0.00000 0.00000 -0.00000 -0.00000 3.14114 D105 -3.14003 0.00000 0.00000 0.00000 0.00000 -3.14003 D106 0.00038 -0.00000 0.00000 0.00000 0.00000 0.00038 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 0.000012 0.000004 NO Predicted change in Energy=-1.503862D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230419 5.330083 7.763597 2 9 0 -0.203580 7.355437 1.467817 3 9 0 3.054938 10.102380 4.835542 4 8 0 2.795742 5.892481 5.092400 5 1 0 1.848582 5.713663 5.056488 6 7 0 4.825372 6.250008 1.486282 7 7 0 4.794780 8.246442 2.543002 8 7 0 4.713262 7.233239 3.433530 9 7 0 1.924307 7.702738 8.770838 10 7 0 -0.168177 9.200035 15.905341 11 6 0 4.864255 7.603935 1.395708 12 6 0 4.719667 6.055150 2.783236 13 6 0 4.478087 7.503266 4.826039 14 6 0 2.992693 7.285280 5.184378 15 6 0 2.086296 8.055941 4.170265 16 6 0 1.291248 7.347096 3.270550 17 6 0 0.557315 8.048038 2.330703 18 6 0 0.529603 9.442648 2.312422 19 6 0 1.357721 10.111258 3.179561 20 6 0 2.141003 9.441474 4.067298 21 6 0 2.641614 7.810410 6.510102 22 6 0 2.259318 7.094468 7.629693 23 6 0 1.765546 5.490817 9.380487 24 6 0 1.654980 6.829082 9.751420 25 6 0 1.266452 7.316553 11.080808 26 6 0 1.070471 6.442318 12.152846 27 6 0 0.701248 6.922707 13.394989 28 6 0 0.523251 8.296111 13.582259 29 6 0 0.719701 9.179046 12.516707 30 6 0 1.088496 8.688657 11.278693 31 6 0 0.141664 8.795877 14.864533 32 1 0 4.952239 8.129951 0.460008 33 1 0 4.647781 5.110992 3.294407 34 1 0 1.281010 6.268625 3.235136 35 1 0 -0.185318 9.941269 1.667084 36 1 0 2.660967 8.883476 6.635187 37 1 0 1.585623 4.618594 9.986065 38 1 0 1.211430 5.378268 12.027266 39 1 0 0.551826 6.243778 14.221570 40 1 0 0.581609 10.239930 12.665834 41 1 0 1.242832 9.360574 10.447622 42 1 0 4.763427 8.531817 5.012635 43 1 0 5.075299 6.832091 5.440655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.047216 0.000000 3 F 5.659342 5.431870 0.000000 4 O 2.787683 4.926842 4.225684 0.000000 5 H 2.760683 4.448072 4.556858 0.964561 0.000000 6 N 6.854540 5.149046 5.403031 4.153470 4.679243 7 N 6.506589 5.189751 3.424513 4.004586 4.627382 8 N 5.341909 5.296631 3.598284 2.868164 3.626224 9 N 2.595714 7.614633 4.745858 4.191340 4.214089 10 N 9.328333 14.554927 11.564737 11.689501 11.572369 11 C 7.256549 5.074437 4.620424 4.568737 5.105755 12 C 5.614808 5.259224 4.833565 3.010014 3.677964 13 C 4.289986 5.763463 2.963248 2.344325 3.189057 14 C 3.325090 4.902439 2.839298 1.409658 1.948159 15 C 4.512550 3.610743 2.359825 2.456462 2.515585 16 C 5.013766 2.341886 3.626484 2.774625 2.483606 17 C 6.301023 1.342844 4.090558 4.157397 3.813998 18 C 7.037135 2.367988 3.630247 5.046518 4.814035 19 C 6.680915 3.600317 2.371265 4.850251 4.806521 20 C 5.529390 4.075037 1.364651 3.751648 3.867891 21 C 2.809333 5.807475 2.868469 2.389997 2.671749 22 C 1.769695 6.640985 4.181845 2.858387 2.949018 23 C 1.690052 8.364485 6.601937 4.428355 4.330534 24 C 2.555302 8.505843 6.069615 4.887231 4.829495 25 C 3.984870 9.724819 7.068442 6.342535 6.261036 26 C 4.674190 10.799390 8.418854 7.288949 7.175980 27 C 6.048752 11.969269 9.429439 8.624457 8.503456 28 C 6.750450 12.172627 9.283162 9.111496 9.006348 29 C 6.299908 11.236368 8.081224 8.380441 8.302898 30 C 4.993987 9.984999 6.883292 7.000251 6.938599 31 C 8.173000 13.478355 10.524960 10.534155 10.421677 32 H 8.281906 5.310182 5.160961 5.578154 6.049692 33 H 5.085793 5.648864 5.461337 2.696952 3.362091 34 H 4.721143 2.551192 4.517277 2.425969 1.986818 35 H 8.016626 2.593563 4.534792 6.083765 5.787700 36 H 3.753036 6.102642 2.208996 3.368145 3.633177 37 H 2.421021 9.124258 7.665421 5.199532 5.056585 38 H 4.384009 10.835746 8.799810 7.132098 7.007867 39 H 6.734830 12.824376 10.452363 9.407460 9.271533 40 H 7.131417 11.590186 8.212780 9.008862 8.943962 41 H 4.942082 9.313945 5.943858 6.566399 6.536912 42 H 4.922908 6.214560 2.327437 3.293059 4.054656 43 H 3.968051 6.627511 3.891377 2.490086 3.436593 6 7 8 9 10 6 N 0.000000 7 N 2.259058 0.000000 8 N 2.184281 1.351394 0.000000 9 N 7.974419 6.879038 6.040328 0.000000 10 N 15.541797 14.286090 13.536721 7.584295 0.000000 11 C 1.357510 1.316787 2.076760 7.940126 15.440284 12 C 1.315764 2.205701 1.345666 6.810283 14.351688 13 C 3.584025 2.421747 1.437812 4.703511 12.133331 14 C 4.255163 3.338894 2.455308 3.765424 11.340037 15 C 4.238832 3.165464 2.849662 4.616954 12.004316 16 C 4.108193 3.689564 3.427784 5.548009 12.853063 17 C 4.707682 4.247416 4.376303 6.592666 13.642736 18 C 5.415634 4.435742 4.862240 6.832541 13.612979 19 C 5.459034 3.961833 4.427996 6.114276 12.849286 20 C 4.904379 3.285439 3.448838 5.019307 12.063576 21 C 5.695825 4.534769 3.753685 2.374247 9.904368 22 C 6.711128 5.799140 4.863012 1.335828 8.877641 23 C 8.500434 7.970002 6.862315 2.299885 7.750568 24 C 8.871258 7.989276 7.030802 1.340654 6.842227 25 C 10.288749 9.284822 8.388582 2.432668 5.374177 26 C 11.309812 10.463003 9.482719 3.708864 4.818763 27 C 12.620548 11.673684 10.743527 4.846349 3.499141 28 C 13.000286 11.836959 11.030983 5.046268 2.586864 29 C 12.128729 10.814380 10.111321 4.202630 3.503085 30 C 10.761160 9.499704 8.763775 2.821339 4.821474 31 C 14.401256 13.182317 12.410044 6.442506 1.158718 32 H 2.145581 2.092183 3.114969 8.855551 16.307117 33 H 2.144345 3.227579 2.127810 6.642721 14.104941 34 H 3.952385 4.091135 3.570742 5.754521 13.085389 35 H 6.226163 5.333014 5.869399 7.741115 14.257549 36 H 6.175032 4.658856 4.145577 2.549081 9.697424 37 H 9.241417 8.880267 7.717137 3.332180 7.687864 38 H 11.177336 10.536511 9.463406 4.063948 5.616822 39 H 13.433197 12.585796 11.605102 5.807129 3.477492 40 H 12.606006 11.144349 10.552071 4.838510 3.483958 41 H 10.139814 8.737312 8.109681 2.454472 5.639452 42 H 4.200672 2.486263 2.045090 4.782475 11.975737 43 H 4.004790 3.236583 2.078591 4.666572 11.941979 11 12 13 14 15 11 C 0.000000 12 C 2.084437 0.000000 13 C 3.453467 2.515639 0.000000 14 C 4.237724 3.203301 1.543477 0.000000 15 C 3.952156 3.586315 2.540896 1.563297 0.000000 16 C 4.043190 3.696033 3.549630 2.561537 1.394291 17 C 4.429580 4.636978 4.679309 3.828358 2.392036 18 C 4.796920 5.408646 5.066557 4.355362 2.792459 19 C 4.665253 5.283159 4.387391 3.831263 2.395129 20 C 4.234389 4.445842 3.129584 2.573405 1.390431 21 C 5.580305 4.613976 2.510586 1.468524 2.417333 22 C 6.775531 5.533682 3.598684 2.560042 3.594719 23 C 8.821790 7.250450 5.670170 4.725814 5.816284 24 C 8.984307 7.651592 5.716978 4.780739 5.730663 25 C 10.335761 9.075546 7.033605 6.144004 6.998174 26 C 11.465521 10.062610 8.149820 7.277711 8.207148 27 C 12.719177 11.380231 9.382349 8.532076 9.396708 28 C 12.955132 11.800453 9.640577 8.811602 9.543920 29 C 11.972257 10.977199 8.722390 7.906700 8.531825 30 C 10.635148 9.606953 7.384526 6.537286 7.205947 31 C 14.322460 13.207097 11.011211 10.203709 10.894791 32 H 1.077018 3.123504 4.436190 5.183914 4.688829 33 H 3.141129 1.076057 2.845640 3.322474 4.000132 34 H 4.243371 3.474788 3.778440 2.786214 2.171969 35 H 5.570903 6.356618 6.137605 5.433727 3.870479 36 H 5.826135 5.203383 2.912030 2.183831 2.662874 37 H 9.667261 7.985403 6.581303 5.669855 6.774183 38 H 11.459789 9.910498 8.188060 7.323572 8.346723 39 H 13.599626 12.175465 10.260499 9.418779 10.327984 40 H 12.341203 11.502245 9.172473 8.397349 8.899920 41 H 9.906444 9.041958 6.746752 5.922043 6.466738 42 H 3.735411 3.332568 1.083584 2.172291 2.846590 43 H 4.123334 2.791412 1.088527 2.146697 3.470712 16 17 18 19 20 16 C 0.000000 17 C 1.383217 0.000000 18 C 2.426819 1.395005 0.000000 19 C 2.766458 2.370251 1.372861 0.000000 20 C 2.396520 2.732306 2.382478 1.360228 0.000000 21 C 3.540175 4.676339 4.974465 4.246738 2.979643 22 C 4.472483 5.646716 6.064588 5.451382 4.267679 23 C 6.403285 7.595964 8.191585 7.743790 6.631639 24 C 6.511705 7.599853 7.964665 7.351896 6.274556 25 C 7.810357 8.809216 9.052504 8.381433 7.380342 26 C 8.930988 9.965749 10.301867 9.698632 8.690055 27 C 10.150491 11.122299 11.366744 10.721604 9.768465 28 C 10.383726 11.254342 11.328010 10.592791 9.719231 29 C 9.443205 10.249890 10.209459 9.405232 8.572134 30 C 8.122268 8.986605 9.015258 8.227527 7.326576 31 C 11.740568 12.562998 12.574748 11.821488 10.999747 32 H 4.681332 4.777193 4.971350 4.923628 4.757697 33 H 4.033242 5.127073 6.056973 5.986681 5.063040 34 H 1.079101 2.123215 3.389754 3.843800 3.391025 35 H 3.388375 2.139210 1.084526 2.167361 3.379733 36 H 3.944283 4.863321 4.851977 3.891947 2.678764 37 H 7.254620 8.451217 9.125320 8.749273 7.655091 38 H 8.975674 10.078635 10.552832 10.035162 8.985256 39 H 11.031268 12.026974 12.331304 11.727439 10.763827 40 H 9.856137 10.565033 10.384195 9.518838 8.775196 41 H 7.454314 8.250882 8.166817 7.307628 6.443740 42 H 4.061335 5.011804 5.103531 4.177754 2.932276 43 H 4.392451 5.618053 6.104441 5.448474 4.159938 21 22 23 24 25 21 C 0.000000 22 C 1.382826 0.000000 23 C 3.793036 2.425034 0.000000 24 C 3.527406 2.222022 1.393115 0.000000 25 C 4.798575 3.597958 2.544308 1.468283 0.000000 26 C 6.015042 4.722030 3.012384 2.501616 1.397126 27 C 7.207962 5.974590 4.393093 3.767489 2.414540 28 C 7.398565 6.315926 5.202678 4.255386 2.787317 29 C 6.453388 5.531618 4.953050 3.747518 2.414461 30 C 5.091459 4.150598 3.779916 2.472142 1.397675 31 C 8.775956 7.728012 6.605693 5.683514 4.215462 32 H 6.484191 7.728417 9.833361 9.944572 11.271559 33 H 4.653199 5.332319 6.744769 7.321318 8.770742 34 H 3.867007 4.577251 6.213300 6.551024 7.915361 35 H 5.998911 7.045085 9.116413 8.856009 9.880029 36 H 1.080505 2.085884 4.455175 3.865676 4.915635 37 H 4.835817 3.483720 1.076972 2.223988 2.929047 38 H 6.196760 4.835500 2.706501 2.735155 2.157721 39 H 8.141762 6.862365 5.047390 4.641311 3.394985 40 H 6.931033 6.170199 5.894853 4.613006 3.395210 41 H 4.456867 3.756222 4.048089 2.657633 2.139977 42 H 2.695353 3.896861 6.108445 5.917587 7.108335 43 H 2.832605 3.576378 5.317496 5.502844 6.823002 26 27 28 29 30 26 C 0.000000 27 C 1.382035 0.000000 28 C 2.404001 1.397495 0.000000 29 C 2.783004 2.421319 1.397700 0.000000 30 C 2.410499 2.783389 2.404165 1.381727 0.000000 31 C 3.708796 2.445702 1.428146 2.448107 3.710288 32 H 12.435380 13.669020 13.850524 12.821037 11.501504 33 H 9.645802 10.994507 11.532416 10.818026 9.445476 34 H 8.921886 10.197380 10.571085 9.743366 8.401930 35 H 11.125236 12.142549 12.049067 10.913954 9.776230 36 H 6.239671 7.306165 7.292231 6.200658 4.906401 37 H 2.878592 4.208542 5.252178 5.286936 4.299237 38 H 1.080668 2.125146 3.377189 3.863582 3.396197 39 H 2.141969 1.080049 2.149792 3.398608 3.863415 40 H 3.863159 3.398522 2.149807 1.080178 2.141855 41 H 3.384334 3.863093 3.387746 2.141900 1.079801 42 H 8.305814 9.452746 9.564157 8.548785 7.265893 43 H 7.825860 9.078104 9.441939 8.634232 7.309181 31 32 33 34 35 31 C 0.000000 32 H 15.201165 0.000000 33 H 12.951883 4.152184 0.000000 34 H 11.955249 4.964252 3.560727 0.000000 35 H 13.251095 5.579641 7.024144 4.254083 0.000000 36 H 8.606782 6.629522 5.416629 4.505782 5.822569 37 H 6.582869 10.696237 7.375469 6.956323 10.033571 38 H 4.568866 12.464625 9.388437 8.837371 11.406369 39 H 2.663615 14.570582 11.724458 11.010634 13.108392 40 H 2.667043 13.135319 11.430809 10.256631 11.029501 41 H 4.586999 10.725044 8.990056 7.847392 8.914857 42 H 10.885326 4.574227 3.829846 4.517606 6.137535 43 H 10.816963 5.148439 2.784121 4.424753 7.181986 36 37 38 39 40 36 H 0.000000 37 H 5.529373 0.000000 38 H 6.592583 2.209893 0.000000 39 H 8.304799 4.652898 2.449317 0.000000 40 H 6.521687 6.307823 4.943704 4.288407 0.000000 41 H 4.095533 4.776705 4.284276 4.943136 2.476075 42 H 2.678932 7.081437 8.471517 10.381579 8.886884 43 H 3.385866 6.143139 7.773450 9.895069 9.165688 41 42 43 41 H 0.000000 42 H 6.528439 0.000000 43 H 6.793435 1.780319 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3366378 0.0584630 0.0557306 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.4822322811 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.4469863014 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-47478.chk" B after Tr= -0.000016 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= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 950. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1765 237. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1931. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 729 618. Error on total polarization charges = 0.00602 SCF Done: E(RPW6B95D3) = -1756.79213802 A.U. after 5 cycles NFock= 5 Conv=0.20D-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 -0.000000570 -0.000000069 -0.000000163 2 9 -0.000000985 0.000001121 0.000000379 3 9 0.000000452 -0.000000168 0.000000006 4 8 -0.000000849 -0.000000091 -0.000000185 5 1 -0.000000901 0.000000230 -0.000000058 6 7 -0.000001360 -0.000000467 -0.000000543 7 7 -0.000000540 -0.000000542 -0.000000400 8 7 -0.000000689 -0.000000581 -0.000000459 9 7 0.000000386 -0.000000056 0.000000052 10 7 0.000002024 0.000000132 0.000000507 11 6 -0.000000894 -0.000000483 -0.000000463 12 6 -0.000001166 -0.000000531 -0.000000531 13 6 -0.000000379 -0.000000599 -0.000000402 14 6 -0.000000404 -0.000000137 -0.000000160 15 6 -0.000000294 0.000000226 0.000000073 16 6 -0.000000683 0.000000530 0.000000114 17 6 -0.000000649 0.000000802 0.000000294 18 6 -0.000000195 0.000000818 0.000000394 19 6 0.000000196 0.000000537 0.000000321 20 6 0.000000109 0.000000194 0.000000146 21 6 -0.000000012 -0.000000141 -0.000000059 22 6 -0.000000070 -0.000000074 -0.000000061 23 6 -0.000000237 -0.000000032 -0.000000101 24 6 0.000000211 -0.000000033 0.000000040 25 6 0.000000612 0.000000005 0.000000125 26 6 0.000000523 -0.000000009 0.000000092 27 6 0.000000869 0.000000031 0.000000207 28 6 0.000001343 0.000000065 0.000000327 29 6 0.000001450 0.000000081 0.000000354 30 6 0.000001089 0.000000037 0.000000252 31 6 0.000001724 0.000000101 0.000000419 32 1 -0.000000912 -0.000000444 -0.000000436 33 1 -0.000001390 -0.000000540 -0.000000586 34 1 -0.000001038 0.000000529 0.000000057 35 1 -0.000000142 0.000001105 0.000000545 36 1 0.000000364 -0.000000140 0.000000002 37 1 -0.000000420 -0.000000028 -0.000000102 38 1 0.000000159 -0.000000048 0.000000010 39 1 0.000000802 0.000000014 0.000000179 40 1 0.000001813 0.000000111 0.000000446 41 1 0.000001162 0.000000053 0.000000277 42 1 -0.000000028 -0.000000685 -0.000000373 43 1 -0.000000482 -0.000000821 -0.000000538 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002024 RMS 0.000000593 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 0.000000014 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= 4.55D-13 DEPred=-1.50D-12 R=-3.02D-01 Trust test=-3.02D-01 RLast= 4.38D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 0 0 0 0 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00118 0.00374 0.00562 0.00670 0.01092 Eigenvalues --- 0.01192 0.01448 0.01524 0.01620 0.01842 Eigenvalues --- 0.01854 0.01887 0.01987 0.02093 0.02122 Eigenvalues --- 0.02124 0.02156 0.02182 0.02189 0.02216 Eigenvalues --- 0.02229 0.02235 0.02254 0.02260 0.02309 Eigenvalues --- 0.02316 0.02379 0.02430 0.02508 0.02523 Eigenvalues --- 0.02589 0.03442 0.04340 0.05220 0.05444 Eigenvalues --- 0.05612 0.06220 0.06337 0.07063 0.07480 Eigenvalues --- 0.08066 0.08121 0.09301 0.12795 0.13340 Eigenvalues --- 0.15384 0.15740 0.15838 0.15917 0.15987 Eigenvalues --- 0.16002 0.16007 0.16011 0.16043 0.16127 Eigenvalues --- 0.16250 0.16658 0.19948 0.21680 0.22053 Eigenvalues --- 0.22840 0.23067 0.23343 0.23425 0.23656 Eigenvalues --- 0.23944 0.24360 0.24790 0.24909 0.24939 Eigenvalues --- 0.25208 0.25849 0.25875 0.26305 0.26692 Eigenvalues --- 0.27597 0.31336 0.33003 0.34352 0.34673 Eigenvalues --- 0.34937 0.35396 0.35500 0.35800 0.35862 Eigenvalues --- 0.35884 0.35951 0.35999 0.36098 0.36286 Eigenvalues --- 0.36454 0.36566 0.37041 0.38380 0.39857 Eigenvalues --- 0.40607 0.41202 0.41747 0.42306 0.43012 Eigenvalues --- 0.43751 0.44637 0.45067 0.46122 0.46270 Eigenvalues --- 0.46810 0.47257 0.47452 0.47828 0.49460 Eigenvalues --- 0.49959 0.51695 0.52344 0.52817 0.53536 Eigenvalues --- 0.53623 0.54434 0.54755 0.56347 0.57064 Eigenvalues --- 0.60987 0.67491 1.28703 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 222 221 220 219 218 217 216 215 214 213 RFO step: Lambda=-1.79428759D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.17850229D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000840 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34424 -0.00000 0.00000 -0.00000 -0.00000 3.34424 R2 3.19374 -0.00000 0.00000 -0.00000 -0.00000 3.19374 R3 2.53761 -0.00000 0.00000 0.00000 0.00000 2.53761 R4 2.57882 -0.00000 0.00000 -0.00000 -0.00000 2.57882 R5 1.82276 -0.00000 0.00000 -0.00000 -0.00000 1.82276 R6 2.66387 0.00000 0.00000 0.00000 0.00000 2.66387 R7 2.56532 -0.00000 0.00000 0.00000 0.00000 2.56532 R8 2.48643 0.00000 0.00000 0.00000 0.00000 2.48643 R9 2.55376 0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48837 0.00000 0.00000 0.00000 0.00000 2.48837 R11 2.54294 -0.00000 0.00000 -0.00000 -0.00000 2.54294 R12 2.71707 0.00000 0.00000 0.00000 0.00000 2.71707 R13 2.52435 -0.00000 0.00000 -0.00000 -0.00000 2.52435 R14 2.53347 0.00000 0.00000 0.00000 0.00000 2.53347 R15 2.18966 0.00000 0.00000 0.00000 0.00000 2.18966 R16 2.03527 0.00000 0.00000 0.00000 0.00000 2.03527 R17 2.03345 -0.00000 0.00000 -0.00000 -0.00000 2.03345 R18 2.91675 0.00000 0.00000 0.00000 0.00000 2.91675 R19 2.04768 0.00000 0.00000 0.00000 0.00000 2.04768 R20 2.05702 0.00000 0.00000 0.00000 0.00000 2.05702 R21 2.95420 -0.00000 0.00000 -0.00000 -0.00000 2.95420 R22 2.77511 -0.00000 0.00000 -0.00000 -0.00000 2.77511 R23 2.63483 0.00000 0.00000 0.00000 0.00000 2.63483 R24 2.62753 -0.00000 0.00000 -0.00000 -0.00000 2.62753 R25 2.61390 0.00000 0.00000 0.00000 0.00000 2.61390 R26 2.03921 0.00000 0.00000 0.00000 0.00000 2.03921 R27 2.63618 0.00000 0.00000 0.00000 0.00000 2.63618 R28 2.59433 0.00000 0.00000 0.00000 0.00000 2.59433 R29 2.04946 0.00000 0.00000 0.00000 0.00000 2.04946 R30 2.57046 0.00000 0.00000 0.00000 0.00000 2.57046 R31 2.61316 -0.00000 0.00000 -0.00000 -0.00000 2.61316 R32 2.04186 -0.00000 0.00000 0.00000 0.00000 2.04186 R33 2.63261 -0.00000 0.00000 0.00000 0.00000 2.63261 R34 2.03518 0.00000 0.00000 0.00000 0.00000 2.03518 R35 2.77465 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1.95894 -0.00000 0.00000 0.00000 0.00000 1.95894 A9 2.01197 -0.00000 0.00000 -0.00000 -0.00000 2.01197 A10 2.15007 0.00000 0.00000 0.00000 0.00000 2.15007 A11 2.12112 0.00000 0.00000 0.00000 0.00000 2.12112 A12 1.92524 0.00000 0.00000 0.00000 0.00000 1.92524 A13 2.21875 0.00000 0.00000 0.00000 0.00000 2.21875 A14 2.13919 -0.00000 0.00000 -0.00000 -0.00000 2.13919 A15 1.93450 0.00000 0.00000 0.00000 0.00000 1.93450 A16 1.87756 -0.00000 0.00000 -0.00000 -0.00000 1.87756 A17 1.91910 -0.00000 0.00000 0.00000 0.00000 1.91910 A18 1.92570 -0.00000 0.00000 -0.00000 -0.00000 1.92570 A19 1.88581 -0.00000 0.00000 0.00000 0.00000 1.88581 A20 1.92151 0.00000 0.00000 -0.00000 -0.00000 1.92151 A21 1.83263 0.00000 0.00000 0.00000 0.00000 1.83263 A22 1.94308 0.00000 0.00000 0.00000 0.00000 1.94308 A23 1.95931 -0.00000 0.00000 -0.00000 -0.00000 1.95931 A24 1.91532 -0.00000 0.00000 -0.00000 -0.00000 1.91532 A25 1.97051 0.00000 0.00000 0.00000 0.00000 1.97051 A26 1.84494 0.00000 0.00000 -0.00000 -0.00000 1.84494 A27 2.09276 0.00000 0.00000 0.00000 0.00000 2.09276 A28 2.11351 -0.00000 0.00000 -0.00000 -0.00000 2.11351 A29 2.07288 0.00000 0.00000 -0.00000 -0.00000 2.07288 A30 2.07531 0.00000 0.00000 0.00000 0.00000 2.07531 A31 2.13493 -0.00000 0.00000 -0.00000 -0.00000 2.13493 A32 2.07045 -0.00000 0.00000 0.00000 0.00000 2.07045 A33 2.06678 0.00000 0.00000 0.00000 0.00000 2.06678 A34 2.08972 0.00000 0.00000 0.00000 0.00000 2.08972 A35 2.12474 -0.00000 0.00000 -0.00000 -0.00000 2.12474 A36 2.05626 0.00000 0.00000 0.00000 0.00000 2.05626 A37 2.07205 -0.00000 0.00000 -0.00000 -0.00000 2.07205 A38 2.15264 0.00000 0.00000 0.00000 0.00000 2.15264 A39 2.11738 -0.00000 0.00000 -0.00000 -0.00000 2.11738 A40 2.05698 -0.00000 0.00000 -0.00000 -0.00000 2.05698 A41 2.11133 0.00000 0.00000 0.00000 0.00000 2.11133 A42 2.11337 0.00000 0.00000 0.00000 0.00000 2.11337 A43 2.22921 -0.00000 0.00000 -0.00000 -0.00000 2.22921 A44 2.04357 0.00000 0.00000 0.00000 0.00000 2.04357 A45 2.01020 0.00000 0.00000 0.00000 0.00000 2.01020 A46 1.96628 0.00000 0.00000 0.00000 0.00000 1.96628 A47 2.19193 -0.00000 0.00000 -0.00000 -0.00000 2.19193 A48 2.12377 0.00000 0.00000 0.00000 0.00000 2.12377 A49 1.94758 0.00000 0.00000 0.00000 0.00000 1.94758 A50 2.10236 -0.00000 0.00000 -0.00000 -0.00000 2.10236 A51 2.23321 -0.00000 0.00000 0.00000 0.00000 2.23321 A52 1.99908 -0.00000 0.00000 -0.00000 -0.00000 1.99908 A53 2.09328 0.00000 0.00000 -0.00000 -0.00000 2.09328 A54 2.19076 -0.00000 0.00000 0.00000 0.00000 2.19076 A55 2.12246 -0.00000 0.00000 0.00000 0.00000 2.12246 A56 2.08037 0.00000 0.00000 -0.00000 -0.00000 2.08037 A57 2.08036 0.00000 0.00000 -0.00000 -0.00000 2.08036 A58 2.10554 0.00000 0.00000 0.00000 0.00000 2.10554 A59 2.10442 -0.00000 0.00000 0.00000 0.00000 2.10442 A60 2.07321 -0.00000 0.00000 -0.00000 -0.00000 2.07321 A61 2.08986 0.00000 0.00000 0.00000 0.00000 2.08986 A62 2.10170 -0.00000 0.00000 -0.00000 -0.00000 2.10170 A63 2.09162 0.00000 0.00000 0.00000 0.00000 2.09162 A64 2.09527 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0.00408 D9 3.13865 -0.00000 0.00000 -0.00000 -0.00000 3.13865 D10 -0.01312 0.00000 0.00000 0.00000 0.00000 -0.01312 D11 3.13016 0.00000 0.00000 0.00000 0.00000 3.13016 D12 -0.01427 -0.00000 0.00000 -0.00000 -0.00000 -0.01427 D13 -3.02741 -0.00000 0.00000 -0.00000 -0.00000 -3.02741 D14 0.00631 0.00000 0.00000 0.00000 0.00000 0.00631 D15 -3.12838 -0.00000 0.00000 -0.00000 -0.00000 -3.12838 D16 0.01816 -0.00000 0.00000 -0.00000 -0.00000 0.01816 D17 -3.12503 -0.00000 0.00000 -0.00000 -0.00000 -3.12503 D18 3.01664 -0.00000 0.00000 0.00000 0.00000 3.01664 D19 -0.12655 0.00000 0.00000 0.00000 0.00000 -0.12655 D20 1.74106 -0.00000 0.00000 0.00000 0.00000 1.74106 D21 -0.36561 0.00000 0.00000 0.00000 0.00000 -0.36561 D22 -2.45820 0.00000 0.00000 0.00000 0.00000 -2.45820 D23 -1.24411 -0.00000 0.00000 -0.00000 -0.00000 -1.24411 D24 2.93240 -0.00000 0.00000 -0.00000 -0.00000 2.93240 D25 0.83981 0.00000 0.00000 -0.00000 -0.00000 0.83981 D26 0.00822 -0.00000 0.00000 -0.00000 -0.00000 0.00822 D27 -3.08352 -0.00000 0.00000 -0.00000 -0.00000 -3.08352 D28 -0.01022 0.00000 0.00000 0.00000 0.00000 -0.01022 D29 -3.14069 0.00000 0.00000 -0.00000 -0.00000 -3.14069 D30 1.21083 0.00000 0.00000 0.00000 0.00000 1.21083 D31 -0.87924 -0.00000 0.00000 0.00000 0.00000 -0.87924 D32 -2.93236 -0.00000 0.00000 0.00000 0.00000 -2.93236 D33 -2.99446 0.00000 0.00000 0.00000 0.00000 -2.99446 D34 1.19865 -0.00000 0.00000 0.00000 0.00000 1.19865 D35 -0.85447 -0.00000 0.00000 0.00000 0.00000 -0.85447 D36 -0.89297 0.00000 0.00000 0.00000 0.00000 -0.89297 D37 -2.98304 -0.00000 0.00000 0.00000 0.00000 -2.98304 D38 1.24702 -0.00000 0.00000 0.00000 0.00000 1.24702 D39 -0.07081 -0.00000 0.00000 0.00000 0.00000 -0.07081 D40 -3.11477 -0.00000 0.00000 0.00000 0.00000 -3.11477 D41 1.95042 0.00000 0.00000 0.00000 0.00000 1.95042 D42 -1.09354 0.00000 0.00000 0.00000 0.00000 -1.09354 D43 -2.20289 0.00000 0.00000 0.00000 0.00000 -2.20289 D44 1.03634 0.00000 0.00000 0.00000 0.00000 1.03634 D45 0.08882 -0.00000 0.00000 0.00000 0.00000 0.08882 D46 -3.02962 -0.00000 0.00000 -0.00000 -0.00000 -3.02962 D47 -1.97871 -0.00000 0.00000 0.00000 0.00000 -1.97871 D48 1.18604 -0.00000 0.00000 -0.00000 -0.00000 1.18604 D49 2.21045 0.00000 0.00000 0.00000 0.00000 2.21045 D50 -0.90800 0.00000 0.00000 -0.00000 -0.00000 -0.90800 D51 -3.07612 0.00000 0.00000 0.00000 0.00000 -3.07612 D52 -0.01163 0.00000 0.00000 0.00000 0.00000 -0.01163 D53 -0.02989 -0.00000 0.00000 -0.00000 -0.00000 -0.02989 D54 3.03459 -0.00000 0.00000 0.00000 0.00000 3.03459 D55 0.05172 0.00000 0.00000 0.00000 0.00000 0.05172 D56 3.13505 -0.00000 0.00000 -0.00000 -0.00000 3.13505 D57 -2.99332 0.00000 0.00000 0.00000 0.00000 -2.99332 D58 0.09000 0.00000 0.00000 -0.00000 -0.00000 0.09000 D59 3.13999 -0.00000 0.00000 -0.00000 -0.00000 3.13999 D60 -0.06866 0.00000 0.00000 0.00000 0.00000 -0.06866 D61 0.07263 -0.00000 0.00000 -0.00000 -0.00000 0.07263 D62 -3.13603 0.00000 0.00000 -0.00000 -0.00000 -3.13603 D63 -3.10264 0.00000 0.00000 0.00000 0.00000 -3.10264 D64 0.10828 0.00000 0.00000 0.00000 0.00000 0.10828 D65 0.10687 0.00000 0.00000 -0.00000 -0.00000 0.10687 D66 -2.96539 -0.00000 0.00000 -0.00000 -0.00000 -2.96539 D67 -0.04617 -0.00000 0.00000 -0.00000 -0.00000 -0.04617 D68 3.02264 -0.00000 0.00000 -0.00000 -0.00000 3.02264 D69 3.03001 -0.00000 0.00000 -0.00000 -0.00000 3.03001 D70 -0.05150 0.00000 0.00000 0.00000 0.00000 -0.05150 D71 0.09394 -0.00000 0.00000 -0.00000 -0.00000 0.09394 D72 -3.10423 -0.00000 0.00000 -0.00000 -0.00000 -3.10423 D73 -3.07043 -0.00000 0.00000 -0.00000 -0.00000 -3.07043 D74 0.01459 -0.00000 0.00000 -0.00000 -0.00000 0.01459 D75 0.00762 0.00000 0.00000 -0.00000 -0.00000 0.00762 D76 3.13737 0.00000 0.00000 0.00000 0.00000 3.13738 D77 -3.12421 -0.00000 0.00000 -0.00000 -0.00000 -3.12421 D78 0.00554 -0.00000 0.00000 -0.00000 -0.00000 0.00554 D79 -3.06106 -0.00000 0.00000 -0.00001 -0.00001 -3.06107 D80 0.08038 -0.00000 0.00000 -0.00001 -0.00001 0.08037 D81 0.09297 -0.00000 0.00000 -0.00001 -0.00001 0.09295 D82 -3.04878 -0.00000 0.00000 -0.00001 -0.00001 -3.04879 D83 -3.13844 -0.00000 0.00000 -0.00000 -0.00000 -3.13844 D84 0.01037 -0.00000 0.00000 -0.00000 -0.00000 0.01037 D85 0.00330 0.00000 0.00000 -0.00000 -0.00000 0.00330 D86 -3.13107 0.00000 0.00000 -0.00000 -0.00000 -3.13107 D87 3.13867 0.00000 0.00000 0.00000 0.00000 3.13867 D88 -0.00176 -0.00000 0.00000 0.00000 0.00000 -0.00176 D89 -0.00307 0.00000 0.00000 0.00000 0.00000 -0.00307 D90 3.13969 -0.00000 0.00000 0.00000 0.00000 3.13969 D91 -0.00119 -0.00000 0.00000 0.00000 0.00000 -0.00119 D92 -3.14033 -0.00000 0.00000 -0.00000 -0.00000 -3.14033 D93 3.13331 -0.00000 0.00000 0.00000 0.00000 3.13331 D94 -0.00583 0.00000 0.00000 0.00000 0.00000 -0.00583 D95 -0.00119 0.00000 0.00000 0.00000 0.00000 -0.00119 D96 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 D97 3.13796 -0.00000 0.00000 0.00000 0.00000 3.13796 D98 -0.00250 0.00000 0.00000 0.00000 0.00000 -0.00250 D99 0.00142 0.00000 0.00000 -0.00000 -0.00000 0.00142 D100 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D101 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D102 -0.00054 -0.00000 0.00000 0.00000 0.00000 -0.00054 D103 0.00073 -0.00000 0.00000 -0.00000 -0.00000 0.00073 D104 3.14114 0.00000 0.00000 -0.00000 -0.00000 3.14114 D105 -3.14003 -0.00000 0.00000 -0.00000 -0.00000 -3.14003 D106 0.00038 0.00000 0.00000 -0.00000 -0.00000 0.00038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000051 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-6.439435D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230422 5.330084 7.763597 2 9 0 -0.203581 7.355429 1.467817 3 9 0 3.054933 10.102380 4.835540 4 8 0 2.795744 5.892482 5.092401 5 1 0 1.848584 5.713661 5.056490 6 7 0 4.825376 6.250012 1.486283 7 7 0 4.794779 8.246446 2.543003 8 7 0 4.713262 7.233243 3.433530 9 7 0 1.924306 7.702738 8.770838 10 7 0 -0.168174 9.200036 15.905342 11 6 0 4.864256 7.603939 1.395708 12 6 0 4.719670 6.055154 2.783237 13 6 0 4.478086 7.503269 4.826039 14 6 0 2.992692 7.285280 5.184378 15 6 0 2.086294 8.055939 4.170265 16 6 0 1.291248 7.347093 3.270550 17 6 0 0.557313 8.048032 2.330702 18 6 0 0.529599 9.442642 2.312420 19 6 0 1.357716 10.111255 3.179559 20 6 0 2.140999 9.441472 4.067297 21 6 0 2.641612 7.810411 6.510102 22 6 0 2.259317 7.094469 7.629692 23 6 0 1.765549 5.490817 9.380487 24 6 0 1.654980 6.829082 9.751420 25 6 0 1.266452 7.316553 11.080808 26 6 0 1.070457 6.442317 12.152842 27 6 0 0.701234 6.922705 13.394986 28 6 0 0.523252 8.296111 13.582259 29 6 0 0.719717 9.179047 12.516712 30 6 0 1.088510 8.688658 11.278697 31 6 0 0.141666 8.795878 14.864534 32 1 0 4.952240 8.129955 0.460008 33 1 0 4.647785 5.110995 3.294408 34 1 0 1.281011 6.268621 3.235137 35 1 0 -0.185322 9.941262 1.667081 36 1 0 2.660963 8.883477 6.635186 37 1 0 1.585629 4.618594 9.986065 38 1 0 1.211403 5.378265 12.027259 39 1 0 0.551801 6.243776 14.221563 40 1 0 0.581636 10.239933 12.665841 41 1 0 1.242857 9.360576 10.447629 42 1 0 4.763424 8.531821 5.012635 43 1 0 5.075300 6.832096 5.440655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.047215 0.000000 3 F 5.659342 5.431870 0.000000 4 O 2.787681 4.926843 4.225684 0.000000 5 H 2.760681 4.448074 4.556858 0.964561 0.000000 6 N 6.854541 5.149048 5.403030 4.153471 4.679246 7 N 6.506589 5.189752 3.424511 4.004587 4.627384 8 N 5.341909 5.296631 3.598283 2.868165 3.626225 9 N 2.595714 7.614633 4.745858 4.191340 4.214088 10 N 9.328333 14.554929 11.564738 11.689500 11.572368 11 C 7.256550 5.074439 4.620422 4.568738 5.105757 12 C 5.614808 5.259225 4.833564 3.010015 3.677966 13 C 4.289985 5.763464 2.963247 2.344325 3.189057 14 C 3.325090 4.902439 2.839298 1.409658 1.948159 15 C 4.512549 3.610743 2.359825 2.456462 2.515585 16 C 5.013766 2.341886 3.626484 2.774625 2.483607 17 C 6.301023 1.342844 4.090558 4.157398 3.813999 18 C 7.037135 2.367988 3.630247 5.046519 4.814036 19 C 6.680914 3.600317 2.371265 4.850251 4.806522 20 C 5.529390 4.075037 1.364651 3.751648 3.867892 21 C 2.809333 5.807475 2.868469 2.389997 2.671748 22 C 1.769695 6.640985 4.181845 2.858387 2.949017 23 C 1.690052 8.364485 6.601937 4.428354 4.330532 24 C 2.555302 8.505843 6.069615 4.887230 4.829494 25 C 3.984870 9.724819 7.068442 6.342534 6.261034 26 C 4.674190 10.799385 8.418856 7.288948 7.175976 27 C 6.048752 11.969265 9.429441 8.624456 8.503453 28 C 6.750450 12.172628 9.283163 9.111495 9.006347 29 C 6.299908 11.236375 8.081224 8.380441 8.302900 30 C 4.993987 9.985007 6.883291 7.000250 6.938600 31 C 8.173000 13.478357 10.524961 10.534155 10.421677 32 H 8.281907 5.310184 5.160960 5.578156 6.049694 33 H 5.085793 5.648864 5.461336 2.696953 3.362092 34 H 4.721143 2.551192 4.517277 2.425970 1.986819 35 H 8.016626 2.593563 4.534792 6.083765 5.787701 36 H 3.753036 6.102642 2.208996 3.368145 3.633176 37 H 2.421021 9.124259 7.665421 5.199531 5.056583 38 H 4.384009 10.835736 8.799812 7.132097 7.007861 39 H 6.734830 12.824368 10.452365 9.407459 9.271528 40 H 7.131417 11.590197 8.212779 9.008862 8.943965 41 H 4.942082 9.313958 5.943857 6.566399 6.536916 42 H 4.922907 6.214561 2.327436 3.293059 4.054656 43 H 3.968051 6.627511 3.891376 2.490086 3.436593 6 7 8 9 10 6 N 0.000000 7 N 2.259058 0.000000 8 N 2.184281 1.351394 0.000000 9 N 7.974419 6.879038 6.040328 0.000000 10 N 15.541797 14.286089 13.536720 7.584294 0.000000 11 C 1.357510 1.316787 2.076760 7.940127 15.440284 12 C 1.315764 2.205701 1.345666 6.810283 14.351688 13 C 3.584025 2.421747 1.437812 4.703511 12.133330 14 C 4.255163 3.338894 2.455308 3.765424 11.340037 15 C 4.238833 3.165464 2.849662 4.616954 12.004317 16 C 4.108194 3.689565 3.427785 5.548010 12.853065 17 C 4.707683 4.247417 4.376303 6.592666 13.642738 18 C 5.415634 4.435742 4.862239 6.832542 13.612981 19 C 5.459033 3.961832 4.427996 6.114276 12.849288 20 C 4.904379 3.285438 3.448837 5.019308 12.063577 21 C 5.695825 4.534769 3.753685 2.374247 9.904367 22 C 6.711129 5.799140 4.863012 1.335828 8.877640 23 C 8.500435 7.970001 6.862315 2.299885 7.750569 24 C 8.871258 7.989276 7.030802 1.340654 6.842227 25 C 10.288750 9.284822 8.388582 2.432668 5.374177 26 C 11.309814 10.463005 9.482721 3.708864 4.818763 27 C 12.620550 11.673686 10.743529 4.846349 3.499141 28 C 13.000286 11.836959 11.030983 5.046268 2.586864 29 C 12.128728 10.814377 10.111318 4.202629 3.503085 30 C 10.761158 9.499701 8.763772 2.821338 4.821474 31 C 14.401256 13.182316 12.410043 6.442506 1.158718 32 H 2.145581 2.092183 3.114969 8.855551 16.307116 33 H 2.144345 3.227579 2.127810 6.642722 14.104941 34 H 3.952387 4.091137 3.570743 5.754520 13.085390 35 H 6.226163 5.333014 5.869399 7.741116 14.257551 36 H 6.175032 4.658856 4.145577 2.549082 9.697423 37 H 9.241417 8.880266 7.717137 3.332180 7.687865 38 H 11.177340 10.536516 9.463411 4.063949 5.616822 39 H 13.433200 12.585799 11.605105 5.807129 3.477492 40 H 12.606004 11.144345 10.552066 4.838509 3.483958 41 H 10.139811 8.737307 8.109676 2.454471 5.639452 42 H 4.200672 2.486263 2.045090 4.782474 11.975736 43 H 4.004790 3.236583 2.078591 4.666572 11.941978 11 12 13 14 15 11 C 0.000000 12 C 2.084437 0.000000 13 C 3.453467 2.515639 0.000000 14 C 4.237725 3.203302 1.543477 0.000000 15 C 3.952157 3.586316 2.540896 1.563297 0.000000 16 C 4.043191 3.696033 3.549630 2.561537 1.394291 17 C 4.429582 4.636979 4.679309 3.828358 2.392036 18 C 4.796920 5.408645 5.066556 4.355362 2.792459 19 C 4.665253 5.283158 4.387390 3.831263 2.395129 20 C 4.234388 4.445842 3.129584 2.573405 1.390431 21 C 5.580305 4.613976 2.510586 1.468524 2.417333 22 C 6.775532 5.533683 3.598684 2.560042 3.594719 23 C 8.821790 7.250450 5.670169 4.725814 5.816283 24 C 8.984308 7.651592 5.716978 4.780739 5.730663 25 C 10.335761 9.075546 7.033605 6.144004 6.998175 26 C 11.465523 10.062612 8.149822 7.277711 8.207146 27 C 12.719179 11.380233 9.382351 8.532077 9.396706 28 C 12.955132 11.800453 9.640576 8.811602 9.543921 29 C 11.972255 10.977198 8.722386 7.906699 8.531827 30 C 10.635147 9.606951 7.384522 6.537286 7.205950 31 C 14.322459 13.207097 11.011210 10.203709 10.894791 32 H 1.077018 3.123504 4.436190 5.183914 4.688830 33 H 3.141129 1.076057 2.845640 3.322474 4.000132 34 H 4.243374 3.474789 3.778441 2.786214 2.171969 35 H 5.570903 6.356618 6.137605 5.433727 3.870479 36 H 5.826135 5.203383 2.912030 2.183832 2.662874 37 H 9.667260 7.985403 6.581302 5.669854 6.774182 38 H 11.459792 9.910503 8.188066 7.323573 8.346720 39 H 13.599628 12.175468 10.260503 9.418780 10.327982 40 H 12.341200 11.502242 9.172467 8.397348 8.899924 41 H 9.906441 9.041955 6.746745 5.922042 6.466743 42 H 3.735410 3.332568 1.083584 2.172291 2.846590 43 H 4.123334 2.791412 1.088527 2.146697 3.470712 16 17 18 19 20 16 C 0.000000 17 C 1.383217 0.000000 18 C 2.426819 1.395005 0.000000 19 C 2.766458 2.370251 1.372861 0.000000 20 C 2.396520 2.732306 2.382478 1.360228 0.000000 21 C 3.540175 4.676339 4.974465 4.246738 2.979642 22 C 4.472482 5.646716 6.064588 5.451382 4.267680 23 C 6.403285 7.595963 8.191585 7.743790 6.631639 24 C 6.511705 7.599853 7.964665 7.351896 6.274556 25 C 7.810357 8.809217 9.052504 8.381433 7.380343 26 C 8.930984 9.965745 10.301863 9.698631 8.690054 27 C 10.150489 11.122295 11.366741 10.721603 9.768464 28 C 10.383727 11.254343 11.328011 10.592792 9.719232 29 C 9.443209 10.249896 10.209465 9.405236 8.572136 30 C 8.122272 8.986611 9.015264 8.227532 7.326578 31 C 11.740569 12.563000 12.574750 11.821490 10.999748 32 H 4.681334 4.777195 4.971351 4.923627 4.757697 33 H 4.033243 5.127073 6.056973 5.986680 5.063039 34 H 1.079101 2.123215 3.389754 3.843800 3.391025 35 H 3.388375 2.139210 1.084526 2.167361 3.379733 36 H 3.944283 4.863321 4.851977 3.891947 2.678764 37 H 7.254620 8.451217 9.125320 8.749274 7.655091 38 H 8.975668 10.078626 10.552825 10.035158 8.985255 39 H 11.031264 12.026968 12.331299 11.727436 10.763826 40 H 9.856143 10.565042 10.384204 9.518845 8.775199 41 H 7.454322 8.250893 8.166828 7.307636 6.443744 42 H 4.061336 5.011804 5.103530 4.177753 2.932276 43 H 4.392451 5.618053 6.104441 5.448474 4.159938 21 22 23 24 25 21 C 0.000000 22 C 1.382826 0.000000 23 C 3.793036 2.425034 0.000000 24 C 3.527406 2.222022 1.393115 0.000000 25 C 4.798575 3.597958 2.544308 1.468283 0.000000 26 C 6.015042 4.722031 3.012384 2.501616 1.397126 27 C 7.207962 5.974591 4.393093 3.767489 2.414540 28 C 7.398565 6.315926 5.202678 4.255386 2.787317 29 C 6.453387 5.531617 4.953050 3.747518 2.414461 30 C 5.091458 4.150598 3.779916 2.472142 1.397675 31 C 8.775956 7.728012 6.605693 5.683514 4.215462 32 H 6.484191 7.728417 9.833361 9.944573 11.271559 33 H 4.653199 5.332320 6.744769 7.321319 8.770743 34 H 3.867007 4.577251 6.213300 6.551024 7.915361 35 H 5.998910 7.045085 9.116413 8.856010 9.880030 36 H 1.080505 2.085884 4.455175 3.865677 4.915635 37 H 4.835817 3.483720 1.076972 2.223989 2.929048 38 H 6.196762 4.835501 2.706501 2.735155 2.157721 39 H 8.141763 6.862365 5.047390 4.641311 3.394985 40 H 6.931032 6.170199 5.894854 4.613006 3.395210 41 H 4.456865 3.756221 4.048090 2.657633 2.139977 42 H 2.695353 3.896861 6.108445 5.917587 7.108335 43 H 2.832606 3.576378 5.317495 5.502844 6.823001 26 27 28 29 30 26 C 0.000000 27 C 1.382035 0.000000 28 C 2.404001 1.397495 0.000000 29 C 2.783004 2.421319 1.397700 0.000000 30 C 2.410499 2.783389 2.404165 1.381727 0.000000 31 C 3.708796 2.445702 1.428146 2.448107 3.710288 32 H 12.435382 13.669021 13.850524 12.821035 11.501503 33 H 9.645805 10.994509 11.532416 10.818024 9.445474 34 H 8.921882 10.197377 10.571086 9.743370 8.401934 35 H 11.125232 12.142546 12.049069 10.913961 9.776237 36 H 6.239672 7.306166 7.292231 6.200657 4.906399 37 H 2.878592 4.208542 5.252179 5.286937 4.299238 38 H 1.080668 2.125146 3.377189 3.863581 3.396197 39 H 2.141969 1.080049 2.149792 3.398608 3.863415 40 H 3.863159 3.398522 2.149807 1.080178 2.141855 41 H 3.384334 3.863093 3.387746 2.141899 1.079801 42 H 8.305817 9.452749 9.564156 8.548780 7.265888 43 H 7.825864 9.078108 9.441938 8.634226 7.309175 31 32 33 34 35 31 C 0.000000 32 H 15.201165 0.000000 33 H 12.951883 4.152184 0.000000 34 H 11.955250 4.964255 3.560728 0.000000 35 H 13.251097 5.579642 7.024144 4.254083 0.000000 36 H 8.606782 6.629522 5.416629 4.505782 5.822569 37 H 6.582870 10.696237 7.375469 6.956322 10.033572 38 H 4.568866 12.464628 9.388442 8.837364 11.406361 39 H 2.663615 14.570585 11.724462 11.010628 13.108386 40 H 2.667043 13.135317 11.430806 10.256638 11.029512 41 H 4.586999 10.725041 8.990052 7.847399 8.914870 42 H 10.885324 4.574227 3.829846 4.517607 6.137535 43 H 10.816962 5.148439 2.784121 4.424753 7.181986 36 37 38 39 40 36 H 0.000000 37 H 5.529373 0.000000 38 H 6.592586 2.209891 0.000000 39 H 8.304801 4.652898 2.449317 0.000000 40 H 6.521685 6.307825 4.943704 4.288407 0.000000 41 H 4.095530 4.776707 4.284276 4.943136 2.476075 42 H 2.678932 7.081436 8.471524 10.381584 8.886876 43 H 3.385866 6.143138 7.773459 9.895075 9.165680 41 42 43 41 H 0.000000 42 H 6.528429 0.000000 43 H 6.793424 1.780319 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3366378 0.0584630 0.0557307 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.4822228497 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.4469768706 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-47478.chk" B after Tr= 0.000011 -0.000007 0.000004 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 224. Iteration 1 A*A^-1 deviation from orthogonality is 1.85D-15 for 2157 1822. Iteration 1 A^-1*A deviation from unit magnitude is 4.77D-15 for 224. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-15 for 1691 217. Error on total polarization charges = 0.00602 SCF Done: E(RPW6B95D3) = -1756.79213802 A.U. after 4 cycles NFock= 4 Conv=0.60D-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 -0.000000578 -0.000000074 -0.000000167 2 9 -0.000001005 0.000001112 0.000000371 3 9 0.000000408 -0.000000150 -0.000000001 4 8 -0.000000853 -0.000000069 -0.000000245 5 1 -0.000000894 0.000000228 -0.000000086 6 7 -0.000001326 -0.000000490 -0.000000535 7 7 -0.000000513 -0.000000552 -0.000000376 8 7 -0.000000709 -0.000000581 -0.000000456 9 7 0.000000326 -0.000000060 0.000000033 10 7 0.000002028 0.000000122 0.000000481 11 6 -0.000000942 -0.000000473 -0.000000457 12 6 -0.000001188 -0.000000514 -0.000000511 13 6 -0.000000358 -0.000000585 -0.000000399 14 6 -0.000000391 -0.000000160 -0.000000131 15 6 -0.000000343 0.000000249 0.000000003 16 6 -0.000000674 0.000000529 0.000000163 17 6 -0.000000608 0.000000783 0.000000310 18 6 -0.000000197 0.000000821 0.000000380 19 6 0.000000204 0.000000561 0.000000348 20 6 0.000000145 0.000000168 0.000000146 21 6 0.000000007 -0.000000111 -0.000000050 22 6 0.000000003 -0.000000068 -0.000000077 23 6 -0.000000255 -0.000000053 -0.000000074 24 6 0.000000252 -0.000000008 0.000000047 25 6 0.000000618 0.000000010 0.000000133 26 6 0.000000518 -0.000000008 0.000000114 27 6 0.000000895 -0.000000011 0.000000192 28 6 0.000001358 0.000000056 0.000000291 29 6 0.000001450 0.000000090 0.000000310 30 6 0.000001078 0.000000045 0.000000254 31 6 0.000001696 0.000000134 0.000000505 32 1 -0.000000913 -0.000000446 -0.000000437 33 1 -0.000001398 -0.000000540 -0.000000590 34 1 -0.000001036 0.000000534 0.000000058 35 1 -0.000000147 0.000001113 0.000000545 36 1 0.000000368 -0.000000165 0.000000003 37 1 -0.000000432 -0.000000035 -0.000000096 38 1 0.000000165 -0.000000047 0.000000013 39 1 0.000000806 0.000000015 0.000000189 40 1 0.000001801 0.000000117 0.000000450 41 1 0.000001149 0.000000049 0.000000279 42 1 -0.000000020 -0.000000718 -0.000000376 43 1 -0.000000495 -0.000000819 -0.000000550 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002028 RMS 0.000000593 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 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 Trust test= 0.00D+00 RLast= 2.88D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 -1 0 0 0 0 0 0 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 Eigenvalues --- 0.00118 0.00374 0.00562 0.00670 0.01092 Eigenvalues --- 0.01192 0.01448 0.01524 0.01620 0.01842 Eigenvalues --- 0.01854 0.01887 0.01987 0.02093 0.02122 Eigenvalues --- 0.02124 0.02156 0.02182 0.02189 0.02216 Eigenvalues --- 0.02229 0.02235 0.02254 0.02260 0.02309 Eigenvalues --- 0.02316 0.02379 0.02430 0.02508 0.02523 Eigenvalues --- 0.02589 0.03442 0.04340 0.05220 0.05444 Eigenvalues --- 0.05612 0.06220 0.06337 0.07063 0.07480 Eigenvalues --- 0.08066 0.08121 0.09301 0.12795 0.13340 Eigenvalues --- 0.15384 0.15740 0.15838 0.15917 0.15987 Eigenvalues --- 0.16002 0.16007 0.16011 0.16043 0.16127 Eigenvalues --- 0.16250 0.16658 0.19948 0.21680 0.22053 Eigenvalues --- 0.22840 0.23067 0.23343 0.23425 0.23656 Eigenvalues --- 0.23944 0.24360 0.24790 0.24909 0.24939 Eigenvalues --- 0.25208 0.25849 0.25875 0.26305 0.26692 Eigenvalues --- 0.27597 0.31336 0.33003 0.34352 0.34673 Eigenvalues --- 0.34937 0.35396 0.35500 0.35800 0.35862 Eigenvalues --- 0.35884 0.35951 0.35999 0.36098 0.36286 Eigenvalues --- 0.36454 0.36566 0.37041 0.38380 0.39857 Eigenvalues --- 0.40607 0.41202 0.41747 0.42306 0.43012 Eigenvalues --- 0.43751 0.44637 0.45067 0.46122 0.46270 Eigenvalues --- 0.46810 0.47257 0.47452 0.47828 0.49460 Eigenvalues --- 0.49959 0.51695 0.52344 0.52817 0.53536 Eigenvalues --- 0.53623 0.54434 0.54755 0.56347 0.57064 Eigenvalues --- 0.60987 0.67491 1.28703 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 223 222 221 220 219 218 217 216 215 214 RFO step: Lambda=-3.25492022D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.17850229D-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 3.34424 0.00000 0.00000 0.00000 0.00000 3.34424 R2 3.19374 0.00000 0.00000 0.00000 0.00000 3.19374 R3 2.53761 0.00000 0.00000 0.00000 0.00000 2.53761 R4 2.57882 -0.00000 0.00000 -0.00000 -0.00000 2.57882 R5 1.82276 -0.00000 0.00000 -0.00000 -0.00000 1.82276 R6 2.66387 -0.00000 0.00000 -0.00000 -0.00000 2.66387 R7 2.56532 0.00000 0.00000 0.00000 0.00000 2.56532 R8 2.48643 -0.00000 0.00000 -0.00000 -0.00000 2.48643 R9 2.55376 -0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48837 0.00000 0.00000 0.00000 0.00000 2.48837 R11 2.54294 -0.00000 0.00000 -0.00000 -0.00000 2.54294 R12 2.71707 -0.00000 0.00000 -0.00000 -0.00000 2.71707 R13 2.52435 0.00000 0.00000 0.00000 0.00000 2.52435 R14 2.53347 0.00000 0.00000 -0.00000 -0.00000 2.53347 R15 2.18966 -0.00000 0.00000 -0.00000 -0.00000 2.18966 R16 2.03527 0.00000 0.00000 0.00000 0.00000 2.03527 R17 2.03345 -0.00000 0.00000 -0.00000 -0.00000 2.03345 R18 2.91675 -0.00000 0.00000 0.00000 0.00000 2.91675 R19 2.04768 -0.00000 0.00000 -0.00000 -0.00000 2.04768 R20 2.05702 -0.00000 0.00000 -0.00000 -0.00000 2.05702 R21 2.95420 0.00000 0.00000 0.00000 0.00000 2.95420 R22 2.77511 -0.00000 0.00000 -0.00000 -0.00000 2.77511 R23 2.63483 -0.00000 0.00000 -0.00000 -0.00000 2.63483 R24 2.62753 -0.00000 0.00000 -0.00000 -0.00000 2.62753 R25 2.61390 -0.00000 0.00000 0.00000 0.00000 2.61390 R26 2.03921 -0.00000 0.00000 -0.00000 -0.00000 2.03921 R27 2.63618 0.00000 0.00000 0.00000 0.00000 2.63618 R28 2.59433 0.00000 0.00000 0.00000 0.00000 2.59433 R29 2.04946 0.00000 0.00000 0.00000 0.00000 2.04946 R30 2.57046 -0.00000 0.00000 0.00000 0.00000 2.57046 R31 2.61316 -0.00000 0.00000 -0.00000 -0.00000 2.61316 R32 2.04186 -0.00000 0.00000 -0.00000 -0.00000 2.04186 R33 2.63261 0.00000 0.00000 -0.00000 -0.00000 2.63261 R34 2.03518 0.00000 0.00000 0.00000 0.00000 2.03518 R35 2.77465 0.00000 0.00000 -0.00000 -0.00000 2.77465 R36 2.64018 0.00000 0.00000 0.00000 0.00000 2.64018 R37 2.64122 0.00000 0.00000 -0.00000 -0.00000 2.64122 R38 2.61167 -0.00000 0.00000 0.00000 0.00000 2.61167 R39 2.04217 0.00000 0.00000 0.00000 0.00000 2.04217 R40 2.64088 0.00000 0.00000 0.00000 0.00000 2.64088 R41 2.04100 0.00000 0.00000 0.00000 0.00000 2.04100 R42 2.64127 0.00000 0.00000 0.00000 0.00000 2.64127 R43 2.69881 0.00000 0.00000 0.00000 0.00000 2.69881 R44 2.61109 -0.00000 0.00000 -0.00000 -0.00000 2.61109 R45 2.04124 0.00000 0.00000 0.00000 0.00000 2.04124 R46 2.04053 -0.00000 0.00000 0.00000 0.00000 2.04053 A1 1.55286 0.00000 0.00000 0.00000 0.00000 1.55286 A2 1.89948 0.00000 0.00000 0.00000 0.00000 1.89948 A3 1.78828 -0.00000 0.00000 0.00000 0.00000 1.78828 A4 1.78391 -0.00000 0.00000 -0.00000 -0.00000 1.78391 A5 1.91521 0.00000 0.00000 0.00000 0.00000 1.91521 A6 2.10281 0.00000 0.00000 0.00000 0.00000 2.10281 A7 2.25650 -0.00000 0.00000 -0.00000 -0.00000 2.25650 A8 1.95894 0.00000 0.00000 -0.00000 -0.00000 1.95894 A9 2.01197 -0.00000 0.00000 -0.00000 -0.00000 2.01197 A10 2.15007 0.00000 0.00000 0.00000 0.00000 2.15007 A11 2.12112 0.00000 0.00000 -0.00000 -0.00000 2.12112 A12 1.92524 0.00000 0.00000 -0.00000 -0.00000 1.92524 A13 2.21875 -0.00000 0.00000 -0.00000 -0.00000 2.21875 A14 2.13919 0.00000 0.00000 0.00000 0.00000 2.13919 A15 1.93450 -0.00000 0.00000 -0.00000 -0.00000 1.93450 A16 1.87756 0.00000 0.00000 0.00000 0.00000 1.87756 A17 1.91910 0.00000 0.00000 -0.00000 -0.00000 1.91910 A18 1.92570 0.00000 0.00000 0.00000 0.00000 1.92570 A19 1.88581 0.00000 0.00000 -0.00000 -0.00000 1.88581 A20 1.92151 -0.00000 0.00000 0.00000 0.00000 1.92151 A21 1.83263 -0.00000 0.00000 -0.00000 -0.00000 1.83263 A22 1.94308 -0.00000 0.00000 -0.00000 -0.00000 1.94308 A23 1.95931 0.00000 0.00000 0.00000 0.00000 1.95931 A24 1.91532 0.00000 0.00000 -0.00000 -0.00000 1.91532 A25 1.97051 0.00000 0.00000 -0.00000 -0.00000 1.97051 A26 1.84494 -0.00000 0.00000 0.00000 0.00000 1.84494 A27 2.09276 -0.00000 0.00000 -0.00000 -0.00000 2.09276 A28 2.11351 -0.00000 0.00000 0.00000 0.00000 2.11351 A29 2.07288 0.00000 0.00000 0.00000 0.00000 2.07288 A30 2.07531 0.00000 0.00000 -0.00000 -0.00000 2.07531 A31 2.13493 0.00000 0.00000 0.00000 0.00000 2.13493 A32 2.07045 -0.00000 0.00000 -0.00000 -0.00000 2.07045 A33 2.06678 0.00000 0.00000 0.00000 0.00000 2.06678 A34 2.08972 0.00000 0.00000 -0.00000 -0.00000 2.08972 A35 2.12474 -0.00000 0.00000 -0.00000 -0.00000 2.12474 A36 2.05626 -0.00000 0.00000 -0.00000 -0.00000 2.05626 A37 2.07205 0.00000 0.00000 0.00000 0.00000 2.07205 A38 2.15264 -0.00000 0.00000 -0.00000 -0.00000 2.15264 A39 2.11738 -0.00000 0.00000 -0.00000 -0.00000 2.11738 A40 2.05698 0.00000 0.00000 0.00000 0.00000 2.05698 A41 2.11133 -0.00000 0.00000 -0.00000 -0.00000 2.11133 A42 2.11337 0.00000 0.00000 -0.00000 -0.00000 2.11337 A43 2.22921 0.00000 0.00000 0.00000 0.00000 2.22921 A44 2.04357 -0.00000 0.00000 -0.00000 -0.00000 2.04357 A45 2.01020 -0.00000 0.00000 -0.00000 -0.00000 2.01020 A46 1.96628 -0.00000 0.00000 0.00000 0.00000 1.96628 A47 2.19193 0.00000 0.00000 0.00000 0.00000 2.19193 A48 2.12377 -0.00000 0.00000 -0.00000 -0.00000 2.12377 A49 1.94758 -0.00000 0.00000 -0.00000 -0.00000 1.94758 A50 2.10236 0.00000 0.00000 0.00000 0.00000 2.10236 A51 2.23321 0.00000 0.00000 -0.00000 -0.00000 2.23321 A52 1.99908 -0.00000 0.00000 0.00000 0.00000 1.99908 A53 2.09328 0.00000 0.00000 0.00000 0.00000 2.09328 A54 2.19076 0.00000 0.00000 -0.00000 -0.00000 2.19076 A55 2.12246 0.00000 0.00000 -0.00000 -0.00000 2.12246 A56 2.08037 -0.00000 0.00000 0.00000 0.00000 2.08037 A57 2.08036 0.00000 0.00000 0.00000 0.00000 2.08036 A58 2.10554 0.00000 0.00000 -0.00000 -0.00000 2.10554 A59 2.10442 -0.00000 0.00000 -0.00000 -0.00000 2.10442 A60 2.07321 -0.00000 0.00000 0.00000 0.00000 2.07321 A61 2.08986 -0.00000 0.00000 -0.00000 -0.00000 2.08986 A62 2.10170 0.00000 0.00000 0.00000 0.00000 2.10170 A63 2.09162 -0.00000 0.00000 -0.00000 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0.00000 0.00822 D27 -3.08352 0.00000 0.00000 0.00000 0.00000 -3.08352 D28 -0.01022 -0.00000 0.00000 -0.00000 -0.00000 -0.01022 D29 -3.14069 -0.00000 0.00000 0.00000 0.00000 -3.14069 D30 1.21083 -0.00000 0.00000 -0.00000 -0.00000 1.21083 D31 -0.87924 -0.00000 0.00000 -0.00000 -0.00000 -0.87924 D32 -2.93236 0.00000 0.00000 -0.00000 -0.00000 -2.93236 D33 -2.99446 -0.00000 0.00000 -0.00000 -0.00000 -2.99446 D34 1.19865 -0.00000 0.00000 -0.00000 -0.00000 1.19865 D35 -0.85447 0.00000 0.00000 -0.00000 -0.00000 -0.85447 D36 -0.89297 -0.00000 0.00000 -0.00000 -0.00000 -0.89297 D37 -2.98304 0.00000 0.00000 -0.00000 -0.00000 -2.98304 D38 1.24702 0.00000 0.00000 -0.00000 -0.00000 1.24702 D39 -0.07081 0.00000 0.00000 -0.00000 -0.00000 -0.07081 D40 -3.11477 0.00000 0.00000 -0.00000 -0.00000 -3.11477 D41 1.95042 -0.00000 0.00000 -0.00000 -0.00000 1.95042 D42 -1.09354 -0.00000 0.00000 -0.00000 -0.00000 -1.09354 D43 -2.20289 -0.00000 0.00000 -0.00000 -0.00000 -2.20289 D44 1.03634 -0.00000 0.00000 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-3.10264 -0.00000 0.00000 -0.00000 -0.00000 -3.10264 D64 0.10828 -0.00000 0.00000 -0.00000 -0.00000 0.10828 D65 0.10687 -0.00000 0.00000 -0.00000 -0.00000 0.10687 D66 -2.96539 0.00000 0.00000 -0.00000 -0.00000 -2.96539 D67 -0.04617 0.00000 0.00000 0.00000 0.00000 -0.04617 D68 3.02264 0.00000 0.00000 0.00000 0.00000 3.02264 D69 3.03001 0.00000 0.00000 0.00000 0.00000 3.03001 D70 -0.05150 -0.00000 0.00000 -0.00000 -0.00000 -0.05150 D71 0.09394 0.00000 0.00000 0.00000 0.00000 0.09394 D72 -3.10423 0.00000 0.00000 0.00000 0.00000 -3.10423 D73 -3.07043 0.00000 0.00000 0.00000 0.00000 -3.07043 D74 0.01459 0.00000 0.00000 0.00000 0.00000 0.01459 D75 0.00762 -0.00000 0.00000 0.00000 0.00000 0.00763 D76 3.13738 -0.00000 0.00000 -0.00000 -0.00000 3.13737 D77 -3.12421 0.00000 0.00000 0.00000 0.00000 -3.12421 D78 0.00554 0.00000 0.00000 0.00000 0.00000 0.00554 D79 -3.06107 0.00000 0.00000 0.00003 0.00003 -3.06104 D80 0.08037 0.00000 0.00000 0.00003 0.00003 0.08040 D81 0.09295 0.00000 0.00000 0.00003 0.00003 0.09298 D82 -3.04879 0.00000 0.00000 0.00003 0.00003 -3.04876 D83 -3.13844 -0.00000 0.00000 0.00000 0.00000 -3.13844 D84 0.01037 0.00000 0.00000 0.00000 0.00000 0.01038 D85 0.00330 -0.00000 0.00000 0.00000 0.00000 0.00331 D86 -3.13107 0.00000 0.00000 0.00000 0.00000 -3.13107 D87 3.13867 -0.00000 0.00000 -0.00000 -0.00000 3.13867 D88 -0.00176 0.00000 0.00000 -0.00000 -0.00000 -0.00176 D89 -0.00307 -0.00000 0.00000 -0.00000 -0.00000 -0.00307 D90 3.13969 0.00000 0.00000 -0.00000 -0.00000 3.13968 D91 -0.00119 0.00000 0.00000 -0.00000 -0.00000 -0.00119 D92 -3.14033 0.00000 0.00000 0.00000 0.00000 -3.14033 D93 3.13331 0.00000 0.00000 -0.00000 -0.00000 3.13330 D94 -0.00583 -0.00000 0.00000 -0.00000 -0.00000 -0.00583 D95 -0.00119 -0.00000 0.00000 -0.00000 -0.00000 -0.00119 D96 3.14154 -0.00000 0.00000 -0.00000 -0.00000 3.14154 D97 3.13796 -0.00000 0.00000 -0.00000 -0.00000 3.13796 D98 -0.00250 -0.00000 0.00000 -0.00000 -0.00000 -0.00250 D99 0.00142 -0.00000 0.00000 0.00000 0.00000 0.00142 D100 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14100 D101 -3.14131 -0.00000 0.00000 0.00000 0.00000 -3.14131 D102 -0.00054 -0.00000 0.00000 -0.00000 -0.00000 -0.00054 D103 0.00073 0.00000 0.00000 0.00000 0.00000 0.00073 D104 3.14114 -0.00000 0.00000 0.00000 0.00000 3.14114 D105 -3.14003 0.00000 0.00000 0.00000 0.00000 -3.14003 D106 0.00038 -0.00000 0.00000 0.00000 0.00000 0.00038 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=-2.381720D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230415 5.330083 7.763596 2 9 0 -0.203579 7.355444 1.467815 3 9 0 3.054943 10.102379 4.835543 4 8 0 2.795738 5.892481 5.092399 5 1 0 1.848577 5.713665 5.056487 6 7 0 4.825371 6.250005 1.486282 7 7 0 4.794782 8.246439 2.543003 8 7 0 4.713262 7.233235 3.433530 9 7 0 1.924307 7.702738 8.770838 10 7 0 -0.168176 9.200034 15.905342 11 6 0 4.864257 7.603932 1.395708 12 6 0 4.719664 6.055147 2.783237 13 6 0 4.478086 7.503262 4.826039 14 6 0 2.992691 7.285279 5.184377 15 6 0 2.086297 8.055943 4.170265 16 6 0 1.291248 7.347100 3.270549 17 6 0 0.557317 8.048043 2.330701 18 6 0 0.529608 9.442654 2.312421 19 6 0 1.357727 10.111262 3.179561 20 6 0 2.141007 9.441476 4.067299 21 6 0 2.641613 7.810410 6.510102 22 6 0 2.259316 7.094468 7.629692 23 6 0 1.765543 5.490817 9.380487 24 6 0 1.654979 6.829082 9.751420 25 6 0 1.266452 7.316553 11.080808 26 6 0 1.070487 6.442319 12.152850 27 6 0 0.701264 6.922708 13.394994 28 6 0 0.523251 8.296111 13.582259 29 6 0 0.719686 9.179044 12.516704 30 6 0 1.088480 8.688656 11.278689 31 6 0 0.141665 8.795877 14.864534 32 1 0 4.952242 8.129948 0.460009 33 1 0 4.647775 5.110988 3.294407 34 1 0 1.281007 6.268629 3.235135 35 1 0 -0.185311 9.941276 1.667082 36 1 0 2.660969 8.883475 6.635187 37 1 0 1.585617 4.618595 9.986064 38 1 0 1.211460 5.378271 12.027273 39 1 0 0.551855 6.243780 14.221577 40 1 0 0.581581 10.239927 12.665828 41 1 0 1.242804 9.360572 10.447615 42 1 0 4.763428 8.531813 5.012636 43 1 0 5.075297 6.832086 5.440655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.047217 0.000000 3 F 5.659342 5.431870 0.000000 4 O 2.787682 4.926842 4.225684 0.000000 5 H 2.760684 4.448073 4.556857 0.964561 0.000000 6 N 6.854540 5.149046 5.403031 4.153470 4.679244 7 N 6.506589 5.189751 3.424513 4.004586 4.627382 8 N 5.341908 5.296631 3.598284 2.868164 3.626224 9 N 2.595714 7.614634 4.745858 4.191340 4.214090 10 N 9.328333 14.554928 11.564739 11.689501 11.572369 11 C 7.256549 5.074437 4.620424 4.568737 5.105755 12 C 5.614807 5.259224 4.833565 3.010014 3.677964 13 C 4.289985 5.763463 2.963248 2.344325 3.189057 14 C 3.325090 4.902439 2.839298 1.409658 1.948159 15 C 4.512550 3.610743 2.359825 2.456462 2.515585 16 C 5.013767 2.341886 3.626484 2.774625 2.483606 17 C 6.301024 1.342844 4.090558 4.157397 3.813998 18 C 7.037136 2.367988 3.630247 5.046518 4.814035 19 C 6.680915 3.600317 2.371265 4.850251 4.806521 20 C 5.529390 4.075037 1.364651 3.751648 3.867891 21 C 2.809333 5.807475 2.868469 2.389997 2.671749 22 C 1.769695 6.640985 4.181844 2.858387 2.949019 23 C 1.690052 8.364487 6.601937 4.428355 4.330535 24 C 2.555302 8.505845 6.069614 4.887231 4.829496 25 C 3.984870 9.724821 7.068442 6.342534 6.261036 26 C 4.674190 10.799398 8.418853 7.288949 7.175983 27 C 6.048752 11.969277 9.429439 8.624457 8.503459 28 C 6.750450 12.172628 9.283163 9.111496 9.006348 29 C 6.299908 11.236364 8.081226 8.380441 8.302896 30 C 4.993987 9.984995 6.883293 7.000250 6.938597 31 C 8.173000 13.478357 10.524961 10.534155 10.421678 32 H 8.281906 5.310182 5.160962 5.578155 6.049692 33 H 5.085792 5.648864 5.461336 2.696952 3.362091 34 H 4.721144 2.551192 4.517277 2.425969 1.986818 35 H 8.016628 2.593563 4.534792 6.083765 5.787700 36 H 3.753036 6.102642 2.208996 3.368145 3.633177 37 H 2.421021 9.124260 7.665421 5.199532 5.056585 38 H 4.384009 10.835760 8.799808 7.132098 7.007872 39 H 6.734830 12.824388 10.452362 9.407460 9.271537 40 H 7.131416 11.590177 8.212783 9.008862 8.943959 41 H 4.942082 9.313934 5.943861 6.566399 6.536907 42 H 4.922907 6.214560 2.327437 3.293059 4.054656 43 H 3.968050 6.627511 3.891377 2.490086 3.436593 6 7 8 9 10 6 N 0.000000 7 N 2.259058 0.000000 8 N 2.184281 1.351394 0.000000 9 N 7.974419 6.879038 6.040327 0.000000 10 N 15.541797 14.286091 13.536721 7.584295 0.000000 11 C 1.357510 1.316787 2.076760 7.940126 15.440285 12 C 1.315764 2.205701 1.345666 6.810283 14.351688 13 C 3.584025 2.421747 1.437812 4.703511 12.133332 14 C 4.255163 3.338894 2.455308 3.765424 11.340038 15 C 4.238832 3.165464 2.849662 4.616954 12.004317 16 C 4.108193 3.689564 3.427784 5.548010 12.853065 17 C 4.707682 4.247416 4.376302 6.592667 13.642738 18 C 5.415633 4.435742 4.862239 6.832543 13.612981 19 C 5.459034 3.961832 4.427996 6.114277 12.849288 20 C 4.904379 3.285439 3.448838 5.019308 12.063577 21 C 5.695825 4.534769 3.753685 2.374247 9.904368 22 C 6.711128 5.799140 4.863012 1.335828 8.877641 23 C 8.500434 7.970001 6.862314 2.299885 7.750568 24 C 8.871257 7.989276 7.030801 1.340654 6.842227 25 C 10.288749 9.284822 8.388582 2.432668 5.374177 26 C 11.309810 10.463000 9.482715 3.708863 4.818763 27 C 12.620546 11.673682 10.743524 4.846349 3.499142 28 C 13.000286 11.836959 11.030983 5.046268 2.586864 29 C 12.128731 10.814382 10.111324 4.202630 3.503085 30 C 10.761161 9.499707 8.763778 2.821340 4.821474 31 C 14.401256 13.182317 12.410044 6.442507 1.158718 32 H 2.145581 2.092183 3.114969 8.855551 16.307117 33 H 2.144345 3.227579 2.127810 6.642721 14.104941 34 H 3.952384 4.091135 3.570742 5.754521 13.085390 35 H 6.226163 5.333014 5.869399 7.741117 14.257552 36 H 6.175032 4.658856 4.145577 2.549081 9.697424 37 H 9.241417 8.880267 7.717137 3.332180 7.687863 38 H 11.177332 10.536506 9.463399 4.063947 5.616822 39 H 13.433194 12.585792 11.605097 5.807129 3.477492 40 H 12.606009 11.144354 10.552076 4.838511 3.483958 41 H 10.139817 8.737318 8.109687 2.454473 5.639452 42 H 4.200672 2.486263 2.045090 4.782474 11.975738 43 H 4.004790 3.236583 2.078591 4.666572 11.941979 11 12 13 14 15 11 C 0.000000 12 C 2.084437 0.000000 13 C 3.453467 2.515639 0.000000 14 C 4.237725 3.203301 1.543477 0.000000 15 C 3.952156 3.586315 2.540896 1.563297 0.000000 16 C 4.043190 3.696032 3.549630 2.561537 1.394291 17 C 4.429580 4.636978 4.679309 3.828358 2.392036 18 C 4.796919 5.408645 5.066556 4.355362 2.792459 19 C 4.665253 5.283159 4.387390 3.831263 2.395129 20 C 4.234389 4.445842 3.129584 2.573405 1.390430 21 C 5.580305 4.613976 2.510585 1.468524 2.417333 22 C 6.775531 5.533682 3.598684 2.560042 3.594719 23 C 8.821789 7.250449 5.670169 4.725814 5.816284 24 C 8.984307 7.651591 5.716977 4.780739 5.730664 25 C 10.335761 9.075545 7.033605 6.144004 6.998175 26 C 11.465519 10.062607 8.149815 7.277710 8.207150 27 C 12.719175 11.380228 9.382346 8.532076 9.396710 28 C 12.955132 11.800453 9.640576 8.811602 9.543921 29 C 11.972259 10.977201 8.722393 7.906701 8.531824 30 C 10.635150 9.606955 7.384529 6.537287 7.205946 31 C 14.322460 13.207097 11.011211 10.203709 10.894791 32 H 1.077018 3.123504 4.436190 5.183914 4.688829 33 H 3.141129 1.076057 2.845640 3.322474 4.000132 34 H 4.243371 3.474787 3.778440 2.786214 2.171969 35 H 5.570902 6.356618 6.137605 5.433727 3.870479 36 H 5.826135 5.203383 2.912030 2.183831 2.662874 37 H 9.667260 7.985402 6.581302 5.669855 6.774183 38 H 11.459784 9.910493 8.188052 7.323570 8.346726 39 H 13.599623 12.175461 10.260493 9.418778 10.327987 40 H 12.341206 11.502249 9.172479 8.397351 8.899918 41 H 9.906448 9.041963 6.746759 5.922045 6.466735 42 H 3.735410 3.332568 1.083584 2.172291 2.846590 43 H 4.123334 2.791412 1.088527 2.146697 3.470712 16 17 18 19 20 16 C 0.000000 17 C 1.383217 0.000000 18 C 2.426819 1.395005 0.000000 19 C 2.766458 2.370251 1.372862 0.000000 20 C 2.396520 2.732306 2.382478 1.360228 0.000000 21 C 3.540176 4.676339 4.974466 4.246738 2.979643 22 C 4.472483 5.646717 6.064589 5.451383 4.267680 23 C 6.403286 7.595965 8.191587 7.743791 6.631640 24 C 6.511707 7.599854 7.964667 7.351897 6.274556 25 C 7.810358 8.809218 9.052506 8.381434 7.380343 26 C 8.930992 9.965756 10.301873 9.698637 8.690057 27 C 10.150496 11.122305 11.366750 10.721608 9.768467 28 C 10.383728 11.254344 11.328012 10.592792 9.719232 29 C 9.443203 10.249887 10.209457 9.405231 8.572134 30 C 8.122265 8.986601 9.015254 8.227526 7.326575 31 C 11.740569 12.563000 12.574751 11.821490 10.999748 32 H 4.681332 4.777193 4.971350 4.923627 4.757697 33 H 4.033242 5.127072 6.056973 5.986680 5.063039 34 H 1.079101 2.123215 3.389754 3.843800 3.391025 35 H 3.388375 2.139210 1.084526 2.167361 3.379733 36 H 3.944283 4.863321 4.851977 3.891947 2.678764 37 H 7.254621 8.451219 9.125322 8.749275 7.655091 38 H 8.975682 10.078645 10.552842 10.035168 8.985259 39 H 11.031275 12.026983 12.331313 11.727445 10.763830 40 H 9.856132 10.565026 10.384189 9.518835 8.775195 41 H 7.454307 8.250874 8.166809 7.307623 6.443738 42 H 4.061335 5.011804 5.103530 4.177753 2.932276 43 H 4.392451 5.618052 6.104441 5.448474 4.159938 21 22 23 24 25 21 C 0.000000 22 C 1.382826 0.000000 23 C 3.793036 2.425034 0.000000 24 C 3.527406 2.222022 1.393115 0.000000 25 C 4.798575 3.597958 2.544307 1.468283 0.000000 26 C 6.015041 4.722030 3.012384 2.501616 1.397126 27 C 7.207961 5.974590 4.393093 3.767488 2.414540 28 C 7.398565 6.315926 5.202678 4.255386 2.787317 29 C 6.453389 5.531618 4.953049 3.747518 2.414461 30 C 5.091460 4.150599 3.779915 2.472142 1.397675 31 C 8.775957 7.728012 6.605692 5.683514 4.215462 32 H 6.484191 7.728417 9.833361 9.944572 11.271559 33 H 4.653199 5.332319 6.744768 7.321317 8.770742 34 H 3.867008 4.577252 6.213302 6.551025 7.915362 35 H 5.998911 7.045086 9.116415 8.856011 9.880032 36 H 1.080505 2.085884 4.455175 3.865676 4.915635 37 H 4.835817 3.483720 1.076972 2.223988 2.929047 38 H 6.196758 4.835499 2.706502 2.735155 2.157721 39 H 8.141761 6.862364 5.047390 4.641311 3.394985 40 H 6.931035 6.170200 5.894852 4.613006 3.395210 41 H 4.456869 3.756223 4.048088 2.657633 2.139977 42 H 2.695353 3.896861 6.108444 5.917586 7.108335 43 H 2.832605 3.576378 5.317494 5.502843 6.823001 26 27 28 29 30 26 C 0.000000 27 C 1.382035 0.000000 28 C 2.404001 1.397495 0.000000 29 C 2.783004 2.421319 1.397700 0.000000 30 C 2.410499 2.783389 2.404165 1.381727 0.000000 31 C 3.708796 2.445703 1.428147 2.448107 3.710288 32 H 12.435379 13.669019 13.850524 12.821039 11.501506 33 H 9.645799 10.994504 11.532415 10.818028 9.445477 34 H 8.921891 10.197385 10.571086 9.743363 8.401926 35 H 11.125244 12.142557 12.049069 10.913950 9.776226 36 H 6.239670 7.306164 7.292232 6.200660 4.906403 37 H 2.878592 4.208541 5.252177 5.286934 4.299235 38 H 1.080668 2.125146 3.377189 3.863582 3.396197 39 H 2.141969 1.080049 2.149792 3.398608 3.863415 40 H 3.863159 3.398522 2.149807 1.080178 2.141855 41 H 3.384334 3.863093 3.387746 2.141900 1.079801 42 H 8.305809 9.452742 9.564157 8.548790 7.265898 43 H 7.825853 9.078099 9.441939 8.634236 7.309186 31 32 33 34 35 31 C 0.000000 32 H 15.201166 0.000000 33 H 12.951883 4.152184 0.000000 34 H 11.955250 4.964252 3.560726 0.000000 35 H 13.251097 5.579641 7.024144 4.254083 0.000000 36 H 8.606783 6.629522 5.416629 4.505782 5.822570 37 H 6.582868 10.696237 7.375468 6.956324 10.033573 38 H 4.568867 12.464621 9.388432 8.837379 11.406382 39 H 2.663615 14.570580 11.724454 11.010640 13.108404 40 H 2.667043 13.135323 11.430813 10.256626 11.029493 41 H 4.586999 10.725047 8.990060 7.847385 8.914847 42 H 10.885326 4.574227 3.829846 4.517606 6.137535 43 H 10.816963 5.148439 2.784121 4.424753 7.181986 36 37 38 39 40 36 H 0.000000 37 H 5.529373 0.000000 38 H 6.592581 2.209895 0.000000 39 H 8.304798 4.652899 2.449318 0.000000 40 H 6.521690 6.307821 4.943704 4.288407 0.000000 41 H 4.095537 4.776704 4.284276 4.943136 2.476075 42 H 2.678932 7.081437 8.471508 10.381572 8.886892 43 H 3.385866 6.143138 7.773438 9.895060 9.165696 41 42 43 41 H 0.000000 42 H 6.528448 0.000000 43 H 6.793445 1.780319 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3366378 0.0584630 0.0557306 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.4822154338 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.4469694537 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-47478.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= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3044. Iteration 1 A*A^-1 deviation from orthogonality is 2.88D-15 for 2046 1763. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3044. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3093 458. Error on total polarization charges = 0.00602 SCF Done: E(RPW6B95D3) = -1756.79213802 A.U. after 5 cycles NFock= 5 Conv=0.35D-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 -0.000000575 -0.000000090 -0.000000176 2 9 -0.000000969 0.000001133 0.000000399 3 9 0.000000499 -0.000000130 0.000000048 4 8 -0.000000832 -0.000000089 -0.000000188 5 1 -0.000000925 0.000000217 -0.000000055 6 7 -0.000001383 -0.000000463 -0.000000561 7 7 -0.000000536 -0.000000536 -0.000000426 8 7 -0.000000707 -0.000000559 -0.000000453 9 7 0.000000371 -0.000000037 0.000000035 10 7 0.000002023 0.000000133 0.000000509 11 6 -0.000000880 -0.000000480 -0.000000443 12 6 -0.000001138 -0.000000549 -0.000000545 13 6 -0.000000412 -0.000000609 -0.000000389 14 6 -0.000000377 -0.000000099 -0.000000189 15 6 -0.000000282 0.000000140 0.000000095 16 6 -0.000000700 0.000000530 0.000000097 17 6 -0.000000636 0.000000881 0.000000289 18 6 -0.000000166 0.000000835 0.000000440 19 6 0.000000113 0.000000448 0.000000231 20 6 0.000000071 0.000000227 0.000000110 21 6 -0.000000000 -0.000000147 -0.000000100 22 6 -0.000000071 -0.000000081 0.000000006 23 6 -0.000000238 -0.000000040 -0.000000089 24 6 0.000000221 -0.000000045 0.000000039 25 6 0.000000609 -0.000000004 0.000000136 26 6 0.000000521 -0.000000010 0.000000087 27 6 0.000000863 0.000000051 0.000000210 28 6 0.000001342 0.000000070 0.000000335 29 6 0.000001447 0.000000077 0.000000386 30 6 0.000001092 0.000000035 0.000000249 31 6 0.000001735 0.000000085 0.000000384 32 1 -0.000000916 -0.000000452 -0.000000429 33 1 -0.000001390 -0.000000550 -0.000000580 34 1 -0.000001040 0.000000524 0.000000060 35 1 -0.000000117 0.000001083 0.000000573 36 1 0.000000359 -0.000000114 0.000000008 37 1 -0.000000418 -0.000000025 -0.000000108 38 1 0.000000153 -0.000000047 0.000000009 39 1 0.000000799 0.000000014 0.000000177 40 1 0.000001816 0.000000110 0.000000446 41 1 0.000001167 0.000000058 0.000000270 42 1 -0.000000019 -0.000000670 -0.000000371 43 1 -0.000000475 -0.000000829 -0.000000530 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002023 RMS 0.000000593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000086 RMS 0.000000018 Search for a local minimum. Step number 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= -2.41D-11 DEPred=-2.38D-12 R= 1.01D+01 Trust test= 1.01D+01 RLast= 5.88D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 -1 0 0 0 0 0 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 0 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00118 0.00374 0.00562 0.00670 0.01092 Eigenvalues --- 0.01192 0.01448 0.01524 0.01620 0.01842 Eigenvalues --- 0.01854 0.01887 0.01987 0.02093 0.02122 Eigenvalues --- 0.02124 0.02156 0.02182 0.02189 0.02216 Eigenvalues --- 0.02229 0.02235 0.02254 0.02260 0.02309 Eigenvalues --- 0.02316 0.02379 0.02430 0.02508 0.02523 Eigenvalues --- 0.02589 0.03442 0.04340 0.05220 0.05444 Eigenvalues --- 0.05612 0.06220 0.06337 0.07063 0.07480 Eigenvalues --- 0.08066 0.08121 0.09301 0.12795 0.13340 Eigenvalues --- 0.15384 0.15740 0.15838 0.15917 0.15987 Eigenvalues --- 0.16002 0.16007 0.16011 0.16043 0.16127 Eigenvalues --- 0.16250 0.16658 0.19948 0.21680 0.22053 Eigenvalues --- 0.22840 0.23067 0.23343 0.23425 0.23656 Eigenvalues --- 0.23944 0.24360 0.24790 0.24909 0.24939 Eigenvalues --- 0.25208 0.25849 0.25875 0.26305 0.26692 Eigenvalues --- 0.27597 0.31336 0.33003 0.34352 0.34673 Eigenvalues --- 0.34937 0.35396 0.35500 0.35800 0.35862 Eigenvalues --- 0.35884 0.35951 0.35999 0.36098 0.36286 Eigenvalues --- 0.36454 0.36566 0.37041 0.38380 0.39857 Eigenvalues --- 0.40607 0.41202 0.41747 0.42306 0.43012 Eigenvalues --- 0.43751 0.44637 0.45067 0.46122 0.46270 Eigenvalues --- 0.46810 0.47257 0.47452 0.47828 0.49460 Eigenvalues --- 0.49959 0.51695 0.52344 0.52817 0.53536 Eigenvalues --- 0.53623 0.54434 0.54755 0.56347 0.57064 Eigenvalues --- 0.60987 0.67491 1.28703 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 224 223 222 221 220 219 218 217 216 215 RFO step: Lambda=-4.33962605D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.17850229D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001931 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34424 0.00000 0.00000 -0.00000 -0.00000 3.34424 R2 3.19374 -0.00000 0.00000 -0.00000 -0.00000 3.19374 R3 2.53761 -0.00000 0.00000 -0.00000 -0.00000 2.53761 R4 2.57882 0.00000 0.00000 0.00000 0.00000 2.57882 R5 1.82276 0.00000 0.00000 0.00000 0.00000 1.82276 R6 2.66387 0.00000 0.00000 0.00000 0.00000 2.66387 R7 2.56532 -0.00000 0.00000 0.00000 0.00000 2.56532 R8 2.48643 0.00000 0.00000 0.00000 0.00000 2.48643 R9 2.55376 0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48837 -0.00000 0.00000 -0.00000 -0.00000 2.48837 R11 2.54294 0.00000 0.00000 0.00000 0.00000 2.54294 R12 2.71707 0.00000 0.00000 0.00000 0.00000 2.71707 R13 2.52435 -0.00000 0.00000 -0.00000 -0.00000 2.52435 R14 2.53347 0.00000 0.00000 0.00000 0.00000 2.53347 R15 2.18966 0.00000 0.00000 0.00000 0.00000 2.18966 R16 2.03527 -0.00000 0.00000 -0.00000 -0.00000 2.03527 R17 2.03345 0.00000 0.00000 0.00000 0.00000 2.03345 R18 2.91675 0.00000 0.00000 -0.00000 -0.00000 2.91675 R19 2.04768 0.00000 0.00000 0.00000 0.00000 2.04768 R20 2.05702 0.00000 0.00000 0.00000 0.00000 2.05702 R21 2.95420 -0.00000 0.00000 -0.00000 -0.00000 2.95420 R22 2.77511 -0.00000 0.00000 -0.00000 -0.00000 2.77511 R23 2.63483 0.00000 0.00000 0.00000 0.00000 2.63483 R24 2.62753 0.00000 0.00000 0.00000 0.00000 2.62753 R25 2.61390 0.00000 0.00000 -0.00000 -0.00000 2.61390 R26 2.03921 0.00000 0.00000 0.00000 0.00000 2.03921 R27 2.63618 -0.00000 0.00000 -0.00000 -0.00000 2.63618 R28 2.59433 -0.00000 0.00000 -0.00000 -0.00000 2.59433 R29 2.04946 -0.00000 0.00000 -0.00000 -0.00000 2.04946 R30 2.57046 0.00000 0.00000 0.00000 0.00000 2.57046 R31 2.61316 0.00000 0.00000 0.00000 0.00000 2.61316 R32 2.04186 0.00000 0.00000 0.00000 0.00000 2.04186 R33 2.63261 0.00000 0.00000 0.00000 0.00000 2.63261 R34 2.03518 -0.00000 0.00000 -0.00000 -0.00000 2.03518 R35 2.77465 -0.00000 0.00000 0.00000 0.00000 2.77465 R36 2.64018 -0.00000 0.00000 -0.00000 -0.00000 2.64018 R37 2.64122 0.00000 0.00000 0.00000 0.00000 2.64122 R38 2.61167 0.00000 0.00000 0.00000 0.00000 2.61167 R39 2.04217 0.00000 0.00000 -0.00000 -0.00000 2.04217 R40 2.64088 -0.00000 0.00000 -0.00000 -0.00000 2.64088 R41 2.04100 -0.00000 0.00000 0.00000 0.00000 2.04100 R42 2.64127 -0.00000 0.00000 -0.00000 -0.00000 2.64127 R43 2.69881 -0.00000 0.00000 -0.00000 -0.00000 2.69881 R44 2.61109 0.00000 0.00000 0.00000 0.00000 2.61109 R45 2.04124 -0.00000 0.00000 -0.00000 -0.00000 2.04124 R46 2.04053 0.00000 0.00000 -0.00000 -0.00000 2.04053 A1 1.55286 -0.00000 0.00000 -0.00000 -0.00000 1.55286 A2 1.89948 0.00000 0.00000 0.00000 0.00000 1.89948 A3 1.78828 0.00000 0.00000 -0.00000 -0.00000 1.78828 A4 1.78391 0.00000 0.00000 0.00000 0.00000 1.78391 A5 1.91521 -0.00000 0.00000 -0.00000 -0.00000 1.91521 A6 2.10281 -0.00000 0.00000 -0.00000 -0.00000 2.10281 A7 2.25650 0.00000 0.00000 0.00000 0.00000 2.25650 A8 1.95894 -0.00000 0.00000 0.00000 0.00000 1.95894 A9 2.01197 0.00000 0.00000 0.00000 0.00000 2.01197 A10 2.15007 -0.00000 0.00000 -0.00000 -0.00000 2.15007 A11 2.12112 -0.00000 0.00000 0.00000 0.00000 2.12112 A12 1.92524 -0.00000 0.00000 0.00000 0.00000 1.92524 A13 2.21875 0.00000 0.00000 0.00000 0.00000 2.21875 A14 2.13919 -0.00000 0.00000 -0.00000 -0.00000 2.13919 A15 1.93450 0.00000 0.00000 0.00000 0.00000 1.93450 A16 1.87756 -0.00000 0.00000 -0.00000 -0.00000 1.87756 A17 1.91910 -0.00000 0.00000 0.00000 0.00000 1.91910 A18 1.92570 -0.00000 0.00000 -0.00000 -0.00000 1.92570 A19 1.88581 -0.00000 0.00000 0.00000 0.00000 1.88581 A20 1.92151 0.00000 0.00000 -0.00000 -0.00000 1.92151 A21 1.83263 0.00000 0.00000 0.00000 0.00000 1.83263 A22 1.94308 0.00000 0.00000 0.00000 0.00000 1.94308 A23 1.95931 -0.00000 0.00000 -0.00000 -0.00000 1.95931 A24 1.91532 -0.00000 0.00000 0.00000 0.00000 1.91532 A25 1.97051 0.00000 0.00000 0.00000 0.00000 1.97051 A26 1.84494 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.01020 A46 1.96628 0.00000 0.00000 0.00000 0.00000 1.96628 A47 2.19193 -0.00000 0.00000 -0.00000 -0.00000 2.19193 A48 2.12377 0.00000 0.00000 0.00000 0.00000 2.12377 A49 1.94758 0.00000 0.00000 0.00000 0.00000 1.94758 A50 2.10236 -0.00000 0.00000 -0.00000 -0.00000 2.10236 A51 2.23321 0.00000 0.00000 0.00000 0.00000 2.23321 A52 1.99908 0.00000 0.00000 -0.00000 -0.00000 1.99908 A53 2.09328 -0.00000 0.00000 -0.00000 -0.00000 2.09328 A54 2.19076 0.00000 0.00000 0.00000 0.00000 2.19076 A55 2.12246 -0.00000 0.00000 0.00000 0.00000 2.12246 A56 2.08037 0.00000 0.00000 -0.00000 -0.00000 2.08037 A57 2.08036 -0.00000 0.00000 -0.00000 -0.00000 2.08036 A58 2.10554 -0.00000 0.00000 0.00000 0.00000 2.10554 A59 2.10442 0.00000 0.00000 0.00000 0.00000 2.10442 A60 2.07321 0.00000 0.00000 -0.00000 -0.00000 2.07321 A61 2.08986 0.00000 0.00000 0.00000 0.00000 2.08986 A62 2.10170 -0.00000 0.00000 -0.00000 -0.00000 2.10170 A63 2.09162 -0.00000 0.00000 0.00000 0.00000 2.09162 A64 2.09527 0.00000 0.00000 -0.00000 -0.00000 2.09527 A65 2.09238 -0.00000 0.00000 0.00000 0.00000 2.09238 A66 2.09554 -0.00000 0.00000 0.00000 0.00000 2.09554 A67 2.09022 -0.00000 0.00000 0.00000 0.00000 2.09022 A68 2.09117 0.00000 0.00000 0.00000 0.00000 2.09117 A69 2.10179 -0.00000 0.00000 -0.00000 -0.00000 2.10179 A70 2.10512 -0.00000 0.00000 0.00000 0.00000 2.10512 A71 2.07568 0.00000 0.00000 -0.00000 -0.00000 2.07568 A72 2.10239 0.00000 0.00000 -0.00000 -0.00000 2.10239 A73 3.14039 0.00000 0.00000 0.00000 0.00000 3.14039 A74 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D1 -0.00331 0.00000 0.00000 0.00000 0.00000 -0.00331 D2 3.08612 0.00000 0.00000 0.00000 0.00000 3.08612 D3 -0.00231 -0.00000 0.00000 0.00000 0.00000 -0.00231 D4 3.13036 -0.00000 0.00000 0.00000 0.00000 3.13036 D5 -2.86311 -0.00000 0.00000 -0.00000 -0.00000 -2.86312 D6 -0.79163 -0.00000 0.00000 -0.00000 -0.00000 -0.79163 D7 1.27286 -0.00000 0.00000 -0.00000 -0.00000 1.27285 D8 0.00409 -0.00000 0.00000 -0.00000 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D27 -3.08352 -0.00000 0.00000 -0.00000 -0.00000 -3.08352 D28 -0.01022 0.00000 0.00000 0.00000 0.00000 -0.01022 D29 -3.14069 0.00000 0.00000 -0.00000 -0.00000 -3.14069 D30 1.21083 0.00000 0.00000 0.00000 0.00000 1.21083 D31 -0.87924 0.00000 0.00000 0.00000 0.00000 -0.87924 D32 -2.93236 -0.00000 0.00000 0.00000 0.00000 -2.93236 D33 -2.99446 0.00000 0.00000 0.00000 0.00000 -2.99446 D34 1.19865 -0.00000 0.00000 0.00000 0.00000 1.19865 D35 -0.85447 -0.00000 0.00000 0.00000 0.00000 -0.85447 D36 -0.89297 0.00000 0.00000 0.00000 0.00000 -0.89297 D37 -2.98304 -0.00000 0.00000 0.00000 0.00000 -2.98304 D38 1.24702 -0.00000 0.00000 0.00000 0.00000 1.24702 D39 -0.07081 -0.00000 0.00000 0.00000 0.00000 -0.07081 D40 -3.11477 -0.00000 0.00000 0.00000 0.00000 -3.11477 D41 1.95042 0.00000 0.00000 0.00000 0.00000 1.95042 D42 -1.09354 0.00000 0.00000 0.00000 0.00000 -1.09354 D43 -2.20289 0.00000 0.00000 0.00000 0.00000 -2.20289 D44 1.03634 0.00000 0.00000 0.00000 0.00000 1.03634 D45 0.08882 -0.00000 0.00000 -0.00000 -0.00000 0.08882 D46 -3.02962 -0.00000 0.00000 -0.00000 -0.00000 -3.02962 D47 -1.97871 -0.00000 0.00000 -0.00000 -0.00000 -1.97871 D48 1.18604 -0.00000 0.00000 -0.00000 -0.00000 1.18604 D49 2.21045 -0.00000 0.00000 -0.00000 -0.00000 2.21045 D50 -0.90800 -0.00000 0.00000 -0.00000 -0.00000 -0.90800 D51 -3.07612 -0.00000 0.00000 -0.00000 -0.00000 -3.07612 D52 -0.01163 0.00000 0.00000 0.00000 0.00000 -0.01163 D53 -0.02989 -0.00000 0.00000 -0.00000 -0.00000 -0.02989 D54 3.03459 -0.00000 0.00000 0.00000 0.00000 3.03459 D55 0.05172 0.00000 0.00000 0.00000 0.00000 0.05172 D56 3.13505 0.00000 0.00000 0.00000 0.00000 3.13505 D57 -2.99332 0.00000 0.00000 0.00000 0.00000 -2.99332 D58 0.09000 0.00000 0.00000 0.00000 0.00000 0.09000 D59 3.13999 0.00000 0.00000 -0.00000 -0.00000 3.13999 D60 -0.06866 0.00000 0.00000 -0.00000 -0.00000 -0.06866 D61 0.07263 -0.00000 0.00000 -0.00000 -0.00000 0.07263 D62 -3.13603 -0.00000 0.00000 -0.00000 -0.00000 -3.13603 D63 -3.10264 0.00000 0.00000 0.00000 0.00000 -3.10264 D64 0.10828 0.00000 0.00000 0.00000 0.00000 0.10828 D65 0.10687 0.00000 0.00000 0.00000 0.00000 0.10687 D66 -2.96539 0.00000 0.00000 0.00000 0.00000 -2.96539 D67 -0.04617 -0.00000 0.00000 -0.00000 -0.00000 -0.04617 D68 3.02264 -0.00000 0.00000 -0.00000 -0.00000 3.02264 D69 3.03001 -0.00000 0.00000 -0.00000 -0.00000 3.03001 D70 -0.05150 0.00000 0.00000 0.00000 0.00000 -0.05150 D71 0.09394 -0.00000 0.00000 -0.00000 -0.00000 0.09394 D72 -3.10423 -0.00000 0.00000 0.00000 0.00000 -3.10423 D73 -3.07043 -0.00000 0.00000 -0.00000 -0.00000 -3.07043 D74 0.01459 -0.00000 0.00000 -0.00000 -0.00000 0.01459 D75 0.00763 0.00000 0.00000 -0.00000 -0.00000 0.00762 D76 3.13737 0.00000 0.00000 0.00000 0.00000 3.13738 D77 -3.12421 -0.00000 0.00000 -0.00000 -0.00000 -3.12421 D78 0.00554 -0.00000 0.00000 -0.00000 -0.00000 0.00554 D79 -3.06104 -0.00000 0.00000 -0.00003 -0.00003 -3.06107 D80 0.08040 -0.00000 0.00000 -0.00003 -0.00003 0.08037 D81 0.09298 -0.00000 0.00000 -0.00003 -0.00003 0.09295 D82 -3.04876 -0.00000 0.00000 -0.00003 -0.00003 -3.04880 D83 -3.13844 0.00000 0.00000 -0.00000 -0.00000 -3.13844 D84 0.01038 -0.00000 0.00000 -0.00000 -0.00000 0.01037 D85 0.00331 0.00000 0.00000 -0.00000 -0.00000 0.00330 D86 -3.13107 -0.00000 0.00000 -0.00000 -0.00000 -3.13107 D87 3.13867 0.00000 0.00000 0.00000 0.00000 3.13867 D88 -0.00176 -0.00000 0.00000 0.00000 0.00000 -0.00176 D89 -0.00307 0.00000 0.00000 0.00000 0.00000 -0.00307 D90 3.13968 -0.00000 0.00000 0.00000 0.00000 3.13969 D91 -0.00119 -0.00000 0.00000 0.00000 0.00000 -0.00119 D92 -3.14033 -0.00000 0.00000 -0.00000 -0.00000 -3.14033 D93 3.13330 -0.00000 0.00000 0.00000 0.00000 3.13331 D94 -0.00583 0.00000 0.00000 0.00000 0.00000 -0.00583 D95 -0.00119 0.00000 0.00000 0.00000 0.00000 -0.00119 D96 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 D97 3.13796 0.00000 0.00000 0.00000 0.00000 3.13796 D98 -0.00250 0.00000 0.00000 0.00000 0.00000 -0.00250 D99 0.00142 0.00000 0.00000 -0.00000 -0.00000 0.00142 D100 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D101 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D102 -0.00054 0.00000 0.00000 0.00000 0.00000 -0.00054 D103 0.00073 -0.00000 0.00000 -0.00000 -0.00000 0.00073 D104 3.14114 0.00000 0.00000 -0.00000 -0.00000 3.14114 D105 -3.14003 -0.00000 0.00000 -0.00000 -0.00000 -3.14003 D106 0.00038 0.00000 0.00000 -0.00000 -0.00000 0.00038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000119 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-2.930894D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230424 5.330084 7.763597 2 9 0 -0.203581 7.355428 1.467818 3 9 0 3.054933 10.102380 4.835539 4 8 0 2.795746 5.892482 5.092401 5 1 0 1.848586 5.713661 5.056491 6 7 0 4.825376 6.250013 1.486282 7 7 0 4.794778 8.246447 2.543002 8 7 0 4.713263 7.233243 3.433530 9 7 0 1.924307 7.702738 8.770838 10 7 0 -0.168175 9.200036 15.905341 11 6 0 4.864256 7.603940 1.395707 12 6 0 4.719671 6.055154 2.783237 13 6 0 4.478086 7.503270 4.826039 14 6 0 2.992693 7.285280 5.184378 15 6 0 2.086294 8.055939 4.170265 16 6 0 1.291248 7.347092 3.270551 17 6 0 0.557313 8.048031 2.330703 18 6 0 0.529598 9.442641 2.312421 19 6 0 1.357715 10.111254 3.179559 20 6 0 2.140999 9.441472 4.067297 21 6 0 2.641612 7.810411 6.510102 22 6 0 2.259318 7.094469 7.629693 23 6 0 1.765550 5.490817 9.380487 24 6 0 1.654980 6.829082 9.751420 25 6 0 1.266452 7.316553 11.080808 26 6 0 1.070453 6.442317 12.152841 27 6 0 0.701230 6.922705 13.394985 28 6 0 0.523252 8.296112 13.582259 29 6 0 0.719720 9.179047 12.516712 30 6 0 1.088514 8.688659 11.278697 31 6 0 0.141665 8.795878 14.864533 32 1 0 4.952240 8.129956 0.460008 33 1 0 4.647786 5.110996 3.294408 34 1 0 1.281011 6.268621 3.235138 35 1 0 -0.185324 9.941260 1.667082 36 1 0 2.660963 8.883477 6.635186 37 1 0 1.585631 4.618594 9.986065 38 1 0 1.211397 5.378265 12.027258 39 1 0 0.551795 6.243775 14.221562 40 1 0 0.581641 10.239933 12.665842 41 1 0 1.242863 9.360577 10.447630 42 1 0 4.763424 8.531822 5.012634 43 1 0 5.075301 6.832096 5.440655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.047215 0.000000 3 F 5.659342 5.431870 0.000000 4 O 2.787681 4.926843 4.225684 0.000000 5 H 2.760680 4.448074 4.556858 0.964561 0.000000 6 N 6.854541 5.149048 5.403029 4.153471 4.679246 7 N 6.506589 5.189753 3.424511 4.004587 4.627384 8 N 5.341909 5.296631 3.598282 2.868165 3.626225 9 N 2.595714 7.614633 4.745858 4.191340 4.214088 10 N 9.328333 14.554927 11.564738 11.689500 11.572367 11 C 7.256550 5.074439 4.620422 4.568739 5.105758 12 C 5.614808 5.259225 4.833563 3.010015 3.677966 13 C 4.289986 5.763464 2.963246 2.344325 3.189057 14 C 3.325090 4.902439 2.839298 1.409658 1.948160 15 C 4.512549 3.610743 2.359825 2.456462 2.515585 16 C 5.013765 2.341886 3.626484 2.774625 2.483608 17 C 6.301022 1.342844 4.090558 4.157398 3.814000 18 C 7.037134 2.367988 3.630247 5.046519 4.814036 19 C 6.680914 3.600317 2.371265 4.850251 4.806522 20 C 5.529389 4.075037 1.364651 3.751648 3.867892 21 C 2.809333 5.807475 2.868469 2.389997 2.671748 22 C 1.769695 6.640984 4.181845 2.858387 2.949016 23 C 1.690052 8.364484 6.601937 4.428354 4.330531 24 C 2.555302 8.505842 6.069615 4.887230 4.829493 25 C 3.984870 9.724818 7.068443 6.342534 6.261034 26 C 4.674190 10.799382 8.418856 7.288948 7.175975 27 C 6.048752 11.969262 9.429441 8.624456 8.503452 28 C 6.750450 12.172627 9.283163 9.111495 9.006346 29 C 6.299909 11.236375 8.081224 8.380441 8.302899 30 C 4.993988 9.985007 6.883291 7.000250 6.938600 31 C 8.173000 13.478356 10.524961 10.534155 10.421676 32 H 8.281907 5.310185 5.160960 5.578156 6.049695 33 H 5.085794 5.648864 5.461335 2.696953 3.362092 34 H 4.721142 2.551192 4.517277 2.425970 1.986819 35 H 8.016625 2.593563 4.534792 6.083765 5.787701 36 H 3.753036 6.102642 2.208996 3.368145 3.633176 37 H 2.421021 9.124258 7.665421 5.199530 5.056582 38 H 4.384009 10.835733 8.799813 7.132097 7.007859 39 H 6.734830 12.824365 10.452366 9.407459 9.271527 40 H 7.131417 11.590198 8.212779 9.008862 8.943965 41 H 4.942083 9.313959 5.943856 6.566399 6.536916 42 H 4.922907 6.214561 2.327436 3.293059 4.054656 43 H 3.968051 6.627511 3.891376 2.490086 3.436593 6 7 8 9 10 6 N 0.000000 7 N 2.259058 0.000000 8 N 2.184281 1.351394 0.000000 9 N 7.974419 6.879038 6.040328 0.000000 10 N 15.541797 14.286089 13.536720 7.584294 0.000000 11 C 1.357510 1.316787 2.076760 7.940127 15.440284 12 C 1.315764 2.205701 1.345666 6.810284 14.351688 13 C 3.584025 2.421747 1.437812 4.703511 12.133331 14 C 4.255164 3.338895 2.455308 3.765424 11.340037 15 C 4.238833 3.165464 2.849662 4.616954 12.004316 16 C 4.108194 3.689565 3.427785 5.548009 12.853064 17 C 4.707683 4.247418 4.376303 6.592666 13.642737 18 C 5.415634 4.435742 4.862239 6.832541 13.612980 19 C 5.459033 3.961832 4.427996 6.114276 12.849287 20 C 4.904379 3.285438 3.448837 5.019308 12.063576 21 C 5.695826 4.534769 3.753685 2.374247 9.904367 22 C 6.711129 5.799141 4.863012 1.335828 8.877640 23 C 8.500435 7.970002 6.862315 2.299885 7.750569 24 C 8.871259 7.989276 7.030802 1.340654 6.842227 25 C 10.288750 9.284822 8.388582 2.432668 5.374177 26 C 11.309815 10.463006 9.482722 3.708864 4.818763 27 C 12.620550 11.673686 10.743530 4.846349 3.499141 28 C 13.000286 11.836959 11.030983 5.046268 2.586864 29 C 12.128728 10.814376 10.111318 4.202629 3.503085 30 C 10.761158 9.499701 8.763772 2.821338 4.821474 31 C 14.401256 13.182316 12.410043 6.442506 1.158718 32 H 2.145581 2.092183 3.114969 8.855551 16.307116 33 H 2.144345 3.227579 2.127810 6.642722 14.104942 34 H 3.952387 4.091138 3.570743 5.754520 13.085389 35 H 6.226163 5.333015 5.869399 7.741115 14.257550 36 H 6.175032 4.658856 4.145577 2.549082 9.697423 37 H 9.241417 8.880267 7.717137 3.332180 7.687866 38 H 11.177341 10.536517 9.463412 4.063950 5.616822 39 H 13.433201 12.585800 11.605107 5.807130 3.477492 40 H 12.606003 11.144344 10.552065 4.838509 3.483958 41 H 10.139810 8.737306 8.109675 2.454470 5.639452 42 H 4.200672 2.486263 2.045090 4.782475 11.975736 43 H 4.004790 3.236583 2.078591 4.666573 11.941978 11 12 13 14 15 11 C 0.000000 12 C 2.084437 0.000000 13 C 3.453467 2.515640 0.000000 14 C 4.237725 3.203302 1.543477 0.000000 15 C 3.952157 3.586316 2.540896 1.563297 0.000000 16 C 4.043192 3.696034 3.549630 2.561537 1.394291 17 C 4.429582 4.636979 4.679309 3.828358 2.392036 18 C 4.796921 5.408645 5.066556 4.355362 2.792459 19 C 4.665253 5.283158 4.387390 3.831263 2.395129 20 C 4.234388 4.445842 3.129584 2.573405 1.390431 21 C 5.580305 4.613976 2.510586 1.468524 2.417333 22 C 6.775532 5.533683 3.598684 2.560042 3.594719 23 C 8.821790 7.250450 5.670170 4.725814 5.816283 24 C 8.984308 7.651593 5.716978 4.780739 5.730663 25 C 10.335761 9.075546 7.033605 6.144004 6.998174 26 C 11.465524 10.062613 8.149823 7.277711 8.207145 27 C 12.719179 11.380233 9.382352 8.532077 9.396706 28 C 12.955132 11.800453 9.640576 8.811602 9.543920 29 C 11.972255 10.977197 8.722385 7.906699 8.531827 30 C 10.635146 9.606951 7.384521 6.537285 7.205950 31 C 14.322460 13.207098 11.011210 10.203709 10.894791 32 H 1.077018 3.123504 4.436190 5.183914 4.688830 33 H 3.141129 1.076057 2.845640 3.322474 4.000132 34 H 4.243374 3.474790 3.778441 2.786214 2.171969 35 H 5.570904 6.356618 6.137605 5.433727 3.870479 36 H 5.826135 5.203383 2.912030 2.183832 2.662874 37 H 9.667261 7.985403 6.581302 5.669854 6.774182 38 H 11.459794 9.910504 8.188068 7.323574 8.346719 39 H 13.599629 12.175469 10.260504 9.418780 10.327981 40 H 12.341199 11.502241 9.172466 8.397348 8.899924 41 H 9.906440 9.041954 6.746743 5.922042 6.466743 42 H 3.735410 3.332568 1.083584 2.172291 2.846590 43 H 4.123334 2.791412 1.088527 2.146697 3.470712 16 17 18 19 20 16 C 0.000000 17 C 1.383217 0.000000 18 C 2.426819 1.395005 0.000000 19 C 2.766458 2.370251 1.372861 0.000000 20 C 2.396520 2.732306 2.382478 1.360228 0.000000 21 C 3.540175 4.676339 4.974465 4.246738 2.979642 22 C 4.472482 5.646716 6.064587 5.451382 4.267679 23 C 6.403284 7.595963 8.191584 7.743790 6.631639 24 C 6.511705 7.599852 7.964664 7.351896 6.274556 25 C 7.810357 8.809216 9.052503 8.381433 7.380342 26 C 8.930983 9.965743 10.301861 9.698629 8.690054 27 C 10.150487 11.122293 11.366739 10.721601 9.768464 28 C 10.383727 11.254342 11.328010 10.592791 9.719231 29 C 9.443209 10.249895 10.209465 9.405236 8.572136 30 C 8.122273 8.986611 9.015264 8.227532 7.326578 31 C 11.740568 12.562999 12.574749 11.821489 10.999747 32 H 4.681334 4.777195 4.971352 4.923628 4.757697 33 H 4.033243 5.127073 6.056973 5.986680 5.063039 34 H 1.079101 2.123215 3.389754 3.843800 3.391025 35 H 3.388375 2.139210 1.084526 2.167361 3.379733 36 H 3.944283 4.863321 4.851977 3.891946 2.678764 37 H 7.254619 8.451216 9.125320 8.749273 7.655090 38 H 8.975666 10.078624 10.552822 10.035156 8.985254 39 H 11.031262 12.026965 12.331296 11.727434 10.763825 40 H 9.856144 10.565043 10.384205 9.518845 8.775199 41 H 7.454322 8.250894 8.166829 7.307637 6.443744 42 H 4.061336 5.011804 5.103530 4.177753 2.932276 43 H 4.392452 5.618053 6.104441 5.448474 4.159938 21 22 23 24 25 21 C 0.000000 22 C 1.382826 0.000000 23 C 3.793036 2.425034 0.000000 24 C 3.527406 2.222022 1.393115 0.000000 25 C 4.798575 3.597958 2.544308 1.468283 0.000000 26 C 6.015042 4.722031 3.012384 2.501616 1.397126 27 C 7.207962 5.974591 4.393093 3.767489 2.414540 28 C 7.398565 6.315926 5.202679 4.255386 2.787317 29 C 6.453387 5.531617 4.953050 3.747518 2.414461 30 C 5.091457 4.150597 3.779917 2.472142 1.397675 31 C 8.775956 7.728012 6.605693 5.683515 4.215462 32 H 6.484192 7.728417 9.833361 9.944573 11.271559 33 H 4.653199 5.332320 6.744770 7.321319 8.770743 34 H 3.867007 4.577251 6.213299 6.551023 7.915360 35 H 5.998910 7.045085 9.116412 8.856008 9.880029 36 H 1.080505 2.085884 4.455175 3.865677 4.915635 37 H 4.835817 3.483720 1.076972 2.223989 2.929048 38 H 6.196762 4.835501 2.706501 2.735155 2.157721 39 H 8.141763 6.862365 5.047390 4.641311 3.394985 40 H 6.931032 6.170198 5.894854 4.613006 3.395210 41 H 4.456864 3.756221 4.048090 2.657633 2.139977 42 H 2.695353 3.896861 6.108445 5.917587 7.108335 43 H 2.832606 3.576379 5.317496 5.502844 6.823002 26 27 28 29 30 26 C 0.000000 27 C 1.382035 0.000000 28 C 2.404001 1.397495 0.000000 29 C 2.783004 2.421319 1.397700 0.000000 30 C 2.410499 2.783389 2.404165 1.381727 0.000000 31 C 3.708796 2.445703 1.428146 2.448107 3.710288 32 H 12.435383 13.669022 13.850524 12.821035 11.501503 33 H 9.645806 10.994510 11.532416 10.818024 9.445474 34 H 8.921880 10.197376 10.571085 9.743370 8.401934 35 H 11.125229 12.142543 12.049067 10.913960 9.776237 36 H 6.239672 7.306166 7.292231 6.200656 4.906399 37 H 2.878592 4.208542 5.252180 5.286938 4.299238 38 H 1.080668 2.125146 3.377189 3.863581 3.396197 39 H 2.141969 1.080049 2.149792 3.398608 3.863415 40 H 3.863159 3.398522 2.149807 1.080178 2.141855 41 H 3.384334 3.863093 3.387746 2.141899 1.079801 42 H 8.305819 9.452750 9.564156 8.548780 7.265887 43 H 7.825866 9.078109 9.441939 8.634226 7.309175 31 32 33 34 35 31 C 0.000000 32 H 15.201165 0.000000 33 H 12.951883 4.152184 0.000000 34 H 11.955249 4.964255 3.560728 0.000000 35 H 13.251095 5.579643 7.024144 4.254083 0.000000 36 H 8.606782 6.629522 5.416629 4.505782 5.822569 37 H 6.582871 10.696237 7.375469 6.956322 10.033571 38 H 4.568866 12.464629 9.388443 8.837361 11.406358 39 H 2.663615 14.570585 11.724463 11.010626 13.108383 40 H 2.667043 13.135316 11.430806 10.256638 11.029513 41 H 4.586999 10.725040 8.990051 7.847400 8.914871 42 H 10.885325 4.574227 3.829846 4.517607 6.137535 43 H 10.816963 5.148439 2.784122 4.424754 7.181986 36 37 38 39 40 36 H 0.000000 37 H 5.529373 0.000000 38 H 6.592586 2.209891 0.000000 39 H 8.304801 4.652898 2.449317 0.000000 40 H 6.521685 6.307825 4.943704 4.288407 0.000000 41 H 4.095530 4.776707 4.284276 4.943136 2.476075 42 H 2.678932 7.081436 8.471526 10.381586 8.886875 43 H 3.385866 6.143138 7.773462 9.895077 9.165678 41 42 43 41 H 0.000000 42 H 6.528427 0.000000 43 H 6.793422 1.780319 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3366377 0.0584630 0.0557307 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.4822356147 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.4469896358 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-47478.chk" B after Tr= 0.000027 -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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2685. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2002 735. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2685. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2698 1704. Error on total polarization charges = 0.00602 SCF Done: E(RPW6B95D3) = -1756.79213802 A.U. after 3 cycles NFock= 3 Conv=0.57D-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 -0.000000597 -0.000000049 -0.000000057 2 9 -0.000001035 0.000001083 0.000000331 3 9 0.000000345 -0.000000186 -0.000000044 4 8 -0.000000876 -0.000000085 -0.000000254 5 1 -0.000000862 0.000000250 -0.000000096 6 7 -0.000001284 -0.000000493 -0.000000487 7 7 -0.000000513 -0.000000520 -0.000000340 8 7 -0.000000686 -0.000000621 -0.000000442 9 7 0.000000316 -0.000000106 0.000000144 10 7 0.000002011 0.000000143 0.000000544 11 6 -0.000000971 -0.000000515 -0.000000495 12 6 -0.000001237 -0.000000499 -0.000000534 13 6 -0.000000315 -0.000000563 -0.000000409 14 6 -0.000000423 -0.000000238 -0.000000140 15 6 -0.000000331 0.000000318 0.000000005 16 6 -0.000000653 0.000000505 0.000000194 17 6 -0.000000648 0.000000627 0.000000306 18 6 -0.000000273 0.000000749 0.000000267 19 6 0.000000320 0.000000877 0.000000476 20 6 0.000000255 0.000000082 0.000000241 21 6 -0.000000003 -0.000000084 0.000000005 22 6 0.000000006 -0.000000113 -0.000000141 23 6 -0.000000258 0.000000023 -0.000000095 24 6 0.000000255 -0.000000079 -0.000000003 25 6 0.000000631 -0.000000005 0.000000109 26 6 0.000000521 0.000000006 0.000000128 27 6 0.000000893 0.000000100 0.000000206 28 6 0.000001330 0.000000090 0.000000383 29 6 0.000001423 0.000000012 0.000000393 30 6 0.000001060 0.000000049 0.000000297 31 6 0.000001781 0.000000024 0.000000211 32 1 -0.000000909 -0.000000435 -0.000000441 33 1 -0.000001398 -0.000000521 -0.000000600 34 1 -0.000001037 0.000000536 0.000000053 35 1 -0.000000195 0.000001157 0.000000492 36 1 0.000000373 -0.000000165 -0.000000004 37 1 -0.000000417 0.000000044 -0.000000148 38 1 0.000000176 -0.000000016 0.000000018 39 1 0.000000829 0.000000031 0.000000152 40 1 0.000001796 0.000000082 0.000000427 41 1 0.000001133 0.000000041 0.000000282 42 1 -0.000000024 -0.000000723 -0.000000376 43 1 -0.000000507 -0.000000814 -0.000000558 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002011 RMS 0.000000596 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000345 RMS 0.000000049 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= 2.27D-11 DEPred=-2.93D-12 R=-7.76D+00 Trust test=-7.76D+00 RLast= 6.48D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 -1 -1 0 0 0 0 0 0 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00118 0.00374 0.00562 0.00670 0.01092 Eigenvalues --- 0.01192 0.01448 0.01524 0.01620 0.01842 Eigenvalues --- 0.01854 0.01887 0.01987 0.02093 0.02122 Eigenvalues --- 0.02124 0.02156 0.02182 0.02189 0.02216 Eigenvalues --- 0.02229 0.02235 0.02254 0.02260 0.02309 Eigenvalues --- 0.02316 0.02379 0.02430 0.02508 0.02523 Eigenvalues --- 0.02589 0.03442 0.04340 0.05220 0.05444 Eigenvalues --- 0.05612 0.06220 0.06337 0.07063 0.07480 Eigenvalues --- 0.08066 0.08121 0.09301 0.12795 0.13340 Eigenvalues --- 0.15384 0.15740 0.15838 0.15917 0.15987 Eigenvalues --- 0.16002 0.16007 0.16011 0.16043 0.16127 Eigenvalues --- 0.16250 0.16658 0.19948 0.21680 0.22053 Eigenvalues --- 0.22840 0.23067 0.23343 0.23425 0.23656 Eigenvalues --- 0.23944 0.24360 0.24790 0.24909 0.24939 Eigenvalues --- 0.25208 0.25849 0.25875 0.26305 0.26692 Eigenvalues --- 0.27597 0.31336 0.33003 0.34352 0.34673 Eigenvalues --- 0.34937 0.35396 0.35500 0.35800 0.35862 Eigenvalues --- 0.35884 0.35951 0.35999 0.36098 0.36286 Eigenvalues --- 0.36454 0.36566 0.37041 0.38380 0.39857 Eigenvalues --- 0.40607 0.41202 0.41747 0.42306 0.43012 Eigenvalues --- 0.43751 0.44637 0.45067 0.46122 0.46270 Eigenvalues --- 0.46810 0.47257 0.47452 0.47828 0.49460 Eigenvalues --- 0.49959 0.51695 0.52344 0.52817 0.53536 Eigenvalues --- 0.53623 0.54434 0.54755 0.56347 0.57064 Eigenvalues --- 0.60987 0.67491 1.28703 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 225 224 223 222 221 220 219 218 217 216 RFO step: Lambda=-3.01889635D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.17850229D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005272 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34424 -0.00000 0.00000 0.00000 0.00000 3.34424 R2 3.19374 -0.00000 0.00000 -0.00000 -0.00000 3.19374 R3 2.53761 0.00000 0.00000 0.00000 0.00000 2.53761 R4 2.57882 -0.00000 0.00000 -0.00000 -0.00000 2.57882 R5 1.82276 -0.00000 0.00000 -0.00000 -0.00000 1.82276 R6 2.66387 -0.00000 0.00000 -0.00000 -0.00000 2.66387 R7 2.56532 0.00000 0.00000 -0.00000 -0.00000 2.56532 R8 2.48643 -0.00000 0.00000 -0.00000 -0.00000 2.48643 R9 2.55376 -0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48837 0.00000 0.00000 0.00000 0.00000 2.48837 R11 2.54294 -0.00000 0.00000 0.00000 0.00000 2.54294 R12 2.71707 -0.00000 0.00000 -0.00000 -0.00000 2.71707 R13 2.52435 0.00000 0.00000 0.00000 0.00000 2.52435 R14 2.53347 -0.00000 0.00000 -0.00000 -0.00000 2.53347 R15 2.18966 0.00000 0.00000 0.00000 0.00000 2.18966 R16 2.03527 0.00000 0.00000 0.00000 0.00000 2.03527 R17 2.03345 -0.00000 0.00000 -0.00000 -0.00000 2.03345 R18 2.91675 0.00000 0.00000 0.00000 0.00000 2.91675 R19 2.04768 -0.00000 0.00000 -0.00000 -0.00000 2.04768 R20 2.05702 -0.00000 0.00000 -0.00000 -0.00000 2.05702 R21 2.95420 0.00000 0.00000 0.00000 0.00000 2.95420 R22 2.77511 0.00000 0.00000 0.00000 0.00000 2.77511 R23 2.63483 0.00000 0.00000 -0.00000 -0.00000 2.63483 R24 2.62753 -0.00000 0.00000 -0.00000 -0.00000 2.62753 R25 2.61390 0.00000 0.00000 0.00000 0.00000 2.61390 R26 2.03921 -0.00000 0.00000 -0.00000 -0.00000 2.03921 R27 2.63618 0.00000 0.00000 0.00000 0.00000 2.63618 R28 2.59433 0.00000 0.00000 0.00000 0.00000 2.59433 R29 2.04946 0.00000 0.00000 0.00000 0.00000 2.04946 R30 2.57046 0.00000 0.00000 0.00000 0.00000 2.57046 R31 2.61316 -0.00000 0.00000 -0.00000 -0.00000 2.61316 R32 2.04186 -0.00000 0.00000 -0.00000 -0.00000 2.04186 R33 2.63261 -0.00000 0.00000 -0.00000 -0.00000 2.63261 R34 2.03518 -0.00000 0.00000 -0.00000 -0.00000 2.03518 R35 2.77465 -0.00000 0.00000 -0.00000 -0.00000 2.77465 R36 2.64018 -0.00000 0.00000 -0.00000 -0.00000 2.64018 R37 2.64122 -0.00000 0.00000 -0.00000 -0.00000 2.64122 R38 2.61167 -0.00000 0.00000 -0.00000 -0.00000 2.61167 R39 2.04217 -0.00000 0.00000 0.00000 0.00000 2.04217 R40 2.64088 -0.00000 0.00000 -0.00000 -0.00000 2.64088 R41 2.04100 -0.00000 0.00000 -0.00000 -0.00000 2.04100 R42 2.64127 -0.00000 0.00000 -0.00000 -0.00000 2.64127 R43 2.69881 -0.00000 0.00000 -0.00000 -0.00000 2.69881 R44 2.61109 -0.00000 0.00000 -0.00000 -0.00000 2.61109 R45 2.04124 -0.00000 0.00000 -0.00000 -0.00000 2.04124 R46 2.04053 -0.00000 0.00000 0.00000 0.00000 2.04053 A1 1.55286 -0.00000 0.00000 0.00000 0.00000 1.55286 A2 1.89948 -0.00000 0.00000 -0.00000 -0.00000 1.89948 A3 1.78828 0.00000 0.00000 0.00000 0.00000 1.78828 A4 1.78391 -0.00000 0.00000 -0.00000 -0.00000 1.78391 A5 1.91521 0.00000 0.00000 0.00000 0.00000 1.91521 A6 2.10281 0.00000 0.00000 -0.00000 -0.00000 2.10281 A7 2.25650 -0.00000 0.00000 -0.00000 -0.00000 2.25650 A8 1.95894 0.00000 0.00000 -0.00000 -0.00000 1.95894 A9 2.01197 -0.00000 0.00000 -0.00000 -0.00000 2.01197 A10 2.15007 0.00000 0.00000 0.00000 0.00000 2.15007 A11 2.12112 0.00000 0.00000 -0.00000 -0.00000 2.12112 A12 1.92524 0.00000 0.00000 -0.00000 -0.00000 1.92524 A13 2.21875 -0.00000 0.00000 -0.00000 -0.00000 2.21875 A14 2.13919 -0.00000 0.00000 0.00000 0.00000 2.13919 A15 1.93450 -0.00000 0.00000 -0.00000 -0.00000 1.93450 A16 1.87756 0.00000 0.00000 0.00000 0.00000 1.87756 A17 1.91910 0.00000 0.00000 -0.00000 -0.00000 1.91910 A18 1.92570 0.00000 0.00000 -0.00000 -0.00000 1.92570 A19 1.88581 0.00000 0.00000 -0.00000 -0.00000 1.88581 A20 1.92151 -0.00000 0.00000 0.00000 0.00000 1.92151 A21 1.83263 -0.00000 0.00000 -0.00000 -0.00000 1.83263 A22 1.94308 0.00000 0.00000 -0.00000 -0.00000 1.94308 A23 1.95931 0.00000 0.00000 0.00000 0.00000 1.95931 A24 1.91532 0.00000 0.00000 -0.00000 -0.00000 1.91532 A25 1.97051 0.00000 0.00000 -0.00000 -0.00000 1.97051 A26 1.84494 -0.00000 0.00000 0.00000 0.00000 1.84495 A27 2.09276 -0.00000 0.00000 -0.00000 -0.00000 2.09276 A28 2.11351 -0.00000 0.00000 0.00000 0.00000 2.11351 A29 2.07288 0.00000 0.00000 0.00000 0.00000 2.07288 A30 2.07531 0.00000 0.00000 -0.00000 -0.00000 2.07531 A31 2.13493 -0.00000 0.00000 0.00000 0.00000 2.13493 A32 2.07045 -0.00000 0.00000 -0.00000 -0.00000 2.07045 A33 2.06678 0.00000 0.00000 0.00000 0.00000 2.06678 A34 2.08972 0.00000 0.00000 0.00000 0.00000 2.08972 A35 2.12474 -0.00000 0.00000 -0.00000 -0.00000 2.12474 A36 2.05626 0.00000 0.00000 0.00000 0.00000 2.05626 A37 2.07205 0.00000 0.00000 0.00000 0.00000 2.07205 A38 2.15264 -0.00000 0.00000 -0.00000 -0.00000 2.15264 A39 2.11738 -0.00000 0.00000 -0.00000 -0.00000 2.11738 A40 2.05698 -0.00000 0.00000 0.00000 0.00000 2.05698 A41 2.11133 -0.00000 0.00000 -0.00000 -0.00000 2.11133 A42 2.11337 0.00000 0.00000 0.00000 0.00000 2.11337 A43 2.22921 0.00000 0.00000 0.00000 0.00000 2.22921 A44 2.04357 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.09162 A64 2.09527 0.00000 0.00000 0.00000 0.00000 2.09527 A65 2.09238 -0.00000 0.00000 -0.00000 -0.00000 2.09238 A66 2.09554 -0.00000 0.00000 -0.00000 -0.00000 2.09554 A67 2.09022 0.00000 0.00000 -0.00000 -0.00000 2.09022 A68 2.09117 0.00000 0.00000 0.00000 0.00000 2.09117 A69 2.10179 -0.00000 0.00000 -0.00000 -0.00000 2.10179 A70 2.10512 -0.00000 0.00000 -0.00000 -0.00000 2.10512 A71 2.07568 0.00000 0.00000 0.00000 0.00000 2.07568 A72 2.10239 0.00000 0.00000 0.00000 0.00000 2.10239 A73 3.14039 -0.00000 0.00000 -0.00000 -0.00000 3.14039 A74 3.14133 -0.00000 0.00000 -0.00000 -0.00000 3.14133 D1 -0.00331 -0.00000 0.00000 -0.00000 -0.00000 -0.00331 D2 3.08612 -0.00000 0.00000 -0.00000 -0.00000 3.08611 D3 -0.00231 0.00000 0.00000 -0.00000 -0.00000 -0.00231 D4 3.13036 0.00000 0.00000 -0.00001 -0.00001 3.13035 D5 -2.86312 0.00000 0.00000 0.00000 0.00000 -2.86311 D6 -0.79163 0.00000 0.00000 0.00000 0.00000 -0.79163 D7 1.27285 0.00000 0.00000 0.00000 0.00000 1.27286 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0.00000 0.00000 0.00000 0.00822 D27 -3.08352 0.00000 0.00000 0.00000 0.00000 -3.08352 D28 -0.01022 -0.00000 0.00000 -0.00000 -0.00000 -0.01022 D29 -3.14069 -0.00000 0.00000 0.00000 0.00000 -3.14069 D30 1.21083 -0.00000 0.00000 -0.00000 -0.00000 1.21083 D31 -0.87924 -0.00000 0.00000 -0.00000 -0.00000 -0.87924 D32 -2.93236 0.00000 0.00000 -0.00000 -0.00000 -2.93236 D33 -2.99446 -0.00000 0.00000 -0.00000 -0.00000 -2.99446 D34 1.19865 -0.00000 0.00000 -0.00000 -0.00000 1.19865 D35 -0.85447 0.00000 0.00000 -0.00000 -0.00000 -0.85447 D36 -0.89297 -0.00000 0.00000 -0.00000 -0.00000 -0.89297 D37 -2.98304 0.00000 0.00000 -0.00000 -0.00000 -2.98305 D38 1.24702 0.00000 0.00000 -0.00000 -0.00000 1.24702 D39 -0.07081 0.00000 0.00000 -0.00000 -0.00000 -0.07081 D40 -3.11477 0.00000 0.00000 -0.00000 -0.00000 -3.11477 D41 1.95042 -0.00000 0.00000 -0.00000 -0.00000 1.95042 D42 -1.09354 -0.00000 0.00000 -0.00000 -0.00000 -1.09354 D43 -2.20289 -0.00000 0.00000 -0.00000 -0.00000 -2.20289 D44 1.03634 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0.00000 -3.13602 D63 -3.10264 -0.00000 0.00000 -0.00000 -0.00000 -3.10264 D64 0.10828 0.00000 0.00000 -0.00000 -0.00000 0.10828 D65 0.10687 -0.00000 0.00000 -0.00000 -0.00000 0.10687 D66 -2.96539 -0.00000 0.00000 -0.00000 -0.00000 -2.96539 D67 -0.04617 0.00000 0.00000 0.00000 0.00000 -0.04616 D68 3.02264 0.00000 0.00000 0.00000 0.00000 3.02264 D69 3.03001 0.00000 0.00000 0.00000 0.00000 3.03001 D70 -0.05150 -0.00000 0.00000 0.00000 0.00000 -0.05150 D71 0.09394 0.00000 0.00000 0.00000 0.00000 0.09394 D72 -3.10423 0.00000 0.00000 -0.00000 -0.00000 -3.10423 D73 -3.07043 0.00000 0.00000 0.00000 0.00000 -3.07043 D74 0.01459 0.00000 0.00000 -0.00000 -0.00000 0.01459 D75 0.00762 -0.00000 0.00000 0.00000 0.00000 0.00763 D76 3.13738 -0.00000 0.00000 -0.00000 -0.00000 3.13737 D77 -3.12421 0.00000 0.00000 0.00001 0.00001 -3.12420 D78 0.00554 0.00000 0.00000 0.00001 0.00001 0.00554 D79 -3.06107 0.00000 0.00000 0.00008 0.00008 -3.06099 D80 0.08037 0.00000 0.00000 0.00008 0.00008 0.08045 D81 0.09295 0.00000 0.00000 0.00009 0.00009 0.09304 D82 -3.04880 0.00000 0.00000 0.00009 0.00009 -3.04871 D83 -3.13844 -0.00000 0.00000 0.00000 0.00000 -3.13844 D84 0.01037 0.00000 0.00000 0.00001 0.00001 0.01038 D85 0.00330 -0.00000 0.00000 0.00000 0.00000 0.00331 D86 -3.13107 0.00000 0.00000 0.00001 0.00001 -3.13106 D87 3.13867 -0.00000 0.00000 -0.00000 -0.00000 3.13867 D88 -0.00176 0.00000 0.00000 -0.00000 -0.00000 -0.00176 D89 -0.00307 -0.00000 0.00000 -0.00000 -0.00000 -0.00307 D90 3.13969 0.00000 0.00000 -0.00000 -0.00000 3.13968 D91 -0.00119 0.00000 0.00000 -0.00000 -0.00000 -0.00119 D92 -3.14033 0.00000 0.00000 0.00000 0.00000 -3.14032 D93 3.13331 0.00000 0.00000 -0.00001 -0.00001 3.13330 D94 -0.00583 -0.00000 0.00000 -0.00001 -0.00001 -0.00583 D95 -0.00119 -0.00000 0.00000 -0.00000 -0.00000 -0.00119 D96 3.14154 -0.00000 0.00000 -0.00000 -0.00000 3.14154 D97 3.13796 -0.00000 0.00000 -0.00000 -0.00000 3.13796 D98 -0.00250 -0.00000 0.00000 -0.00000 -0.00000 -0.00250 D99 0.00142 -0.00000 0.00000 0.00000 0.00000 0.00142 D100 -3.14100 -0.00000 0.00000 0.00000 0.00000 -3.14100 D101 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D102 -0.00054 -0.00000 0.00000 -0.00000 -0.00000 -0.00055 D103 0.00073 0.00000 0.00000 0.00000 0.00000 0.00073 D104 3.14114 -0.00000 0.00000 0.00000 0.00000 3.14114 D105 -3.14003 0.00000 0.00000 0.00000 0.00000 -3.14003 D106 0.00038 -0.00000 0.00000 0.00000 0.00000 0.00038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000323 0.000006 NO RMS Displacement 0.000053 0.000004 NO Predicted change in Energy=-2.134527D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230398 5.330083 7.763593 2 9 0 -0.203574 7.355471 1.467806 3 9 0 3.054958 10.102378 4.835548 4 8 0 2.795722 5.892481 5.092396 5 1 0 1.848560 5.713672 5.056480 6 7 0 4.825365 6.249992 1.486285 7 7 0 4.794789 8.246425 2.543007 8 7 0 4.713260 7.233222 3.433533 9 7 0 1.924305 7.702739 8.770838 10 7 0 -0.168172 9.200029 15.905345 11 6 0 4.864261 7.603919 1.395712 12 6 0 4.719654 6.055133 2.783239 13 6 0 4.478083 7.503250 4.826042 14 6 0 2.992686 7.285277 5.184377 15 6 0 2.086299 8.055949 4.170263 16 6 0 1.291248 7.347114 3.270545 17 6 0 0.557325 8.048063 2.330696 18 6 0 0.529627 9.442674 2.312417 19 6 0 1.357748 10.111275 3.179560 20 6 0 2.141020 9.441482 4.067299 21 6 0 2.641610 7.810409 6.510102 22 6 0 2.259309 7.094468 7.629691 23 6 0 1.765530 5.490818 9.380485 24 6 0 1.654974 6.829083 9.751419 25 6 0 1.266451 7.316554 11.080809 26 6 0 1.070545 6.442324 12.152865 27 6 0 0.701324 6.922711 13.395009 28 6 0 0.523253 8.296108 13.582261 29 6 0 0.719629 9.179037 12.516692 30 6 0 1.088423 8.688651 11.278676 31 6 0 0.141667 8.795873 14.864536 32 1 0 4.952253 8.129935 0.460013 33 1 0 4.647757 5.110975 3.294409 34 1 0 1.281000 6.268642 3.235128 35 1 0 -0.185286 9.941303 1.667075 36 1 0 2.660972 8.883474 6.635188 37 1 0 1.585596 4.618597 9.986061 38 1 0 1.211568 5.378281 12.027299 39 1 0 0.551962 6.243787 14.221604 40 1 0 0.581479 10.239916 12.665805 41 1 0 1.242702 9.360563 10.447591 42 1 0 4.763432 8.531798 5.012640 43 1 0 5.075288 6.832068 5.440659 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.047223 0.000000 3 F 5.659342 5.431870 0.000000 4 O 2.787683 4.926842 4.225684 0.000000 5 H 2.760688 4.448072 4.556857 0.964561 0.000000 6 N 6.854538 5.149044 5.403034 4.153469 4.679241 7 N 6.506587 5.189749 3.424516 4.004586 4.627380 8 N 5.341906 5.296629 3.598286 2.868163 3.626223 9 N 2.595714 7.614640 4.745856 4.191341 4.214093 10 N 9.328331 14.554937 11.564740 11.689500 11.572371 11 C 7.256547 5.074434 4.620427 4.568736 5.105753 12 C 5.614804 5.259222 4.833567 3.010013 3.677962 13 C 4.289983 5.763463 2.963248 2.344325 3.189056 14 C 3.325090 4.902438 2.839298 1.409658 1.948159 15 C 4.512553 3.610743 2.359825 2.456462 2.515584 16 C 5.013771 2.341886 3.626484 2.774625 2.483605 17 C 6.301029 1.342844 4.090558 4.157397 3.813997 18 C 7.037141 2.367988 3.630247 5.046518 4.814035 19 C 6.680919 3.600318 2.371265 4.850251 4.806521 20 C 5.529392 4.075037 1.364651 3.751648 3.867891 21 C 2.809333 5.807477 2.868468 2.389997 2.671750 22 C 1.769695 6.640989 4.181844 2.858387 2.949021 23 C 1.690052 8.364495 6.601936 4.428356 4.330540 24 C 2.555302 8.505853 6.069613 4.887231 4.829500 25 C 3.984869 9.724829 7.068441 6.342534 6.261040 26 C 4.674189 10.799430 8.418849 7.288949 7.175996 27 C 6.048750 11.969306 9.429436 8.624457 8.503470 28 C 6.750448 12.172637 9.283164 9.111495 9.006351 29 C 6.299907 11.236350 8.081231 8.380440 8.302891 30 C 4.993986 9.984978 6.883298 7.000250 6.938590 31 C 8.172998 13.478365 10.524962 10.534155 10.421680 32 H 8.281905 5.310178 5.160965 5.578153 6.049689 33 H 5.085788 5.648863 5.461338 2.696951 3.362089 34 H 4.721149 2.551192 4.517277 2.425969 1.986817 35 H 8.016634 2.593563 4.534793 6.083765 5.787699 36 H 3.753036 6.102643 2.208995 3.368145 3.633177 37 H 2.421022 9.124268 7.665420 5.199533 5.056590 38 H 4.384007 10.835810 8.799799 7.132098 7.007892 39 H 6.734828 12.824431 10.452357 9.407461 9.271553 40 H 7.131415 11.590147 8.212791 9.008862 8.943948 41 H 4.942081 9.313896 5.943870 6.566398 6.536892 42 H 4.922905 6.214559 2.327438 3.293059 4.054656 43 H 3.968045 6.627510 3.891377 2.490087 3.436594 6 7 8 9 10 6 N 0.000000 7 N 2.259058 0.000000 8 N 2.184281 1.351394 0.000000 9 N 7.974418 6.879037 6.040326 0.000000 10 N 15.541796 14.286092 13.536721 7.584295 0.000000 11 C 1.357510 1.316787 2.076760 7.940126 15.440286 12 C 1.315764 2.205701 1.345666 6.810281 14.351686 13 C 3.584025 2.421747 1.437812 4.703509 12.133331 14 C 4.255163 3.338894 2.455308 3.765424 11.340038 15 C 4.238833 3.165463 2.849662 4.616957 12.004321 16 C 4.108192 3.689562 3.427783 5.548014 12.853069 17 C 4.707681 4.247414 4.376301 6.592672 13.642745 18 C 5.415633 4.435740 4.862239 6.832548 13.612990 19 C 5.459035 3.961833 4.427997 6.114280 12.849296 20 C 4.904381 3.285440 3.448839 5.019310 12.063582 21 C 5.695825 4.534769 3.753685 2.374247 9.904369 22 C 6.711127 5.799140 4.863010 1.335829 8.877641 23 C 8.500431 7.969999 6.862311 2.299885 7.750565 24 C 8.871255 7.989274 7.030798 1.340654 6.842226 25 C 10.288747 9.284821 8.388579 2.432668 5.374177 26 C 11.309800 10.462989 9.482702 3.708861 4.818762 27 C 12.620538 11.673672 10.743512 4.846348 3.499141 28 C 13.000284 11.836960 11.030982 5.046268 2.586863 29 C 12.128736 10.814392 10.111333 4.202633 3.503085 30 C 10.761167 9.499717 8.763788 2.821342 4.821473 31 C 14.401255 13.182318 12.410043 6.442507 1.158718 32 H 2.145581 2.092183 3.114969 8.855551 16.307119 33 H 2.144345 3.227579 2.127810 6.642719 14.104937 34 H 3.952382 4.091133 3.570740 5.754525 13.085394 35 H 6.226162 5.333012 5.869398 7.741123 14.257563 36 H 6.175032 4.658857 4.145577 2.549081 9.697426 37 H 9.241415 8.880265 7.717135 3.332180 7.687858 38 H 11.177315 10.536485 9.463374 4.063943 5.616823 39 H 13.433182 12.585777 11.605079 5.807126 3.477491 40 H 12.606020 11.144372 10.552093 4.838514 3.483958 41 H 10.139829 8.737338 8.109708 2.454479 5.639452 42 H 4.200672 2.486263 2.045090 4.782472 11.975738 43 H 4.004790 3.236583 2.078591 4.666568 11.941975 11 12 13 14 15 11 C 0.000000 12 C 2.084437 0.000000 13 C 3.453467 2.515639 0.000000 14 C 4.237724 3.203301 1.543477 0.000000 15 C 3.952156 3.586315 2.540896 1.563297 0.000000 16 C 4.043188 3.696031 3.549629 2.561536 1.394291 17 C 4.429578 4.636977 4.679308 3.828358 2.392036 18 C 4.796918 5.408644 5.066556 4.355362 2.792459 19 C 4.665253 5.283159 4.387390 3.831263 2.395130 20 C 4.234390 4.445843 3.129584 2.573405 1.390430 21 C 5.580305 4.613975 2.510585 1.468525 2.417334 22 C 6.775531 5.533680 3.598682 2.560042 3.594721 23 C 8.821787 7.250445 5.670166 4.725814 5.816287 24 C 8.984305 7.651588 5.716974 4.780739 5.730667 25 C 10.335760 9.075542 7.033602 6.144004 6.998178 26 C 11.465510 10.062594 8.149798 7.277707 8.207160 27 C 12.719168 11.380217 9.382331 8.532074 9.396719 28 C 12.955133 11.800450 9.640575 8.811603 9.543924 29 C 11.972267 10.977207 8.722404 7.906703 8.531822 30 C 10.635158 9.606962 7.384542 6.537290 7.205942 31 C 14.322461 13.207095 11.011210 10.203710 10.894795 32 H 1.077018 3.123504 4.436190 5.183914 4.688829 33 H 3.141129 1.076057 2.845640 3.322473 4.000132 34 H 4.243368 3.474785 3.778439 2.786214 2.171969 35 H 5.570900 6.356617 6.137604 5.433727 3.870479 36 H 5.826136 5.203383 2.912030 2.183831 2.662875 37 H 9.667259 7.985400 6.581300 5.669855 6.774186 38 H 11.459767 9.910471 8.188022 7.323564 8.346740 39 H 13.599610 12.175445 10.260471 9.418775 10.328000 40 H 12.341220 11.502261 9.172500 8.397356 8.899912 41 H 9.906463 9.041978 6.746786 5.922051 6.466724 42 H 3.735411 3.332568 1.083584 2.172291 2.846589 43 H 4.123334 2.791412 1.088527 2.146697 3.470712 16 17 18 19 20 16 C 0.000000 17 C 1.383218 0.000000 18 C 2.426819 1.395005 0.000000 19 C 2.766458 2.370251 1.372862 0.000000 20 C 2.396520 2.732307 2.382478 1.360228 0.000000 21 C 3.540177 4.676341 4.974467 4.246739 2.979643 22 C 4.472486 5.646720 6.064592 5.451386 4.267681 23 C 6.403292 7.595972 8.191594 7.743796 6.631642 24 C 6.511712 7.599861 7.964673 7.351902 6.274559 25 C 7.810364 8.809225 9.052514 8.381440 7.380346 26 C 8.931011 9.965781 10.301898 9.698653 8.690065 27 C 10.150513 11.122329 11.366774 10.721625 9.768475 28 C 10.383733 11.254351 11.328020 10.592799 9.719236 29 C 9.443195 10.249876 10.209448 9.405227 8.572133 30 C 8.122255 8.986589 9.015244 8.227519 7.326573 31 C 11.740574 12.563007 12.574759 11.821497 10.999752 32 H 4.681330 4.777191 4.971348 4.923628 4.757699 33 H 4.033241 5.127072 6.056973 5.986681 5.063040 34 H 1.079101 2.123215 3.389754 3.843801 3.391025 35 H 3.388375 2.139210 1.084526 2.167361 3.379733 36 H 3.944284 4.863322 4.851978 3.891947 2.678764 37 H 7.254627 8.451225 9.125328 8.749279 7.655094 38 H 8.975711 10.078685 10.552880 10.035192 8.985270 39 H 11.031300 12.027018 12.331347 11.727467 10.763841 40 H 9.856115 10.565003 10.384167 9.518822 8.775190 41 H 7.454283 8.250842 8.166779 7.307604 6.443730 42 H 4.061334 5.011803 5.103529 4.177752 2.932275 43 H 4.392451 5.618052 6.104441 5.448474 4.159938 21 22 23 24 25 21 C 0.000000 22 C 1.382825 0.000000 23 C 3.793035 2.425034 0.000000 24 C 3.527405 2.222021 1.393115 0.000000 25 C 4.798575 3.597958 2.544306 1.468283 0.000000 26 C 6.015037 4.722028 3.012384 2.501615 1.397126 27 C 7.207959 5.974589 4.393092 3.767488 2.414540 28 C 7.398566 6.315926 5.202675 4.255385 2.787316 29 C 6.453393 5.531620 4.953046 3.747518 2.414460 30 C 5.091464 4.150601 3.779913 2.472142 1.397675 31 C 8.775957 7.728012 6.605690 5.683513 4.215461 32 H 6.484192 7.728417 9.833359 9.944571 11.271559 33 H 4.653198 5.332317 6.744764 7.321313 8.770738 34 H 3.867009 4.577255 6.213307 6.551030 7.915367 35 H 5.998913 7.045091 9.116424 8.856020 9.880042 36 H 1.080504 2.085884 4.455175 3.865676 4.915635 37 H 4.835817 3.483720 1.076972 2.223987 2.929044 38 H 6.196751 4.835495 2.706503 2.735153 2.157720 39 H 8.141757 6.862362 5.047390 4.641310 3.394984 40 H 6.931041 6.170203 5.894849 4.613006 3.395209 41 H 4.456876 3.756227 4.048085 2.657634 2.139977 42 H 2.695353 3.896859 6.108441 5.917583 7.108332 43 H 2.832604 3.576375 5.317488 5.502837 6.822995 26 27 28 29 30 26 C 0.000000 27 C 1.382035 0.000000 28 C 2.404001 1.397495 0.000000 29 C 2.783004 2.421319 1.397700 0.000000 30 C 2.410499 2.783389 2.404165 1.381727 0.000000 31 C 3.708796 2.445702 1.428146 2.448107 3.710288 32 H 12.435371 13.669013 13.850525 12.821046 11.501514 33 H 9.645786 10.994492 11.532411 10.818032 9.445483 34 H 8.921910 10.197402 10.571091 9.743355 8.401916 35 H 11.125275 12.142587 12.049081 10.913941 9.776213 36 H 6.239665 7.306161 7.292233 6.200666 4.906409 37 H 2.878593 4.208540 5.252173 5.286928 4.299230 38 H 1.080668 2.125147 3.377189 3.863582 3.396196 39 H 2.141969 1.080049 2.149792 3.398608 3.863415 40 H 3.863159 3.398522 2.149807 1.080178 2.141855 41 H 3.384334 3.863093 3.387746 2.141900 1.079801 42 H 8.305789 9.452725 9.564156 8.548805 7.265915 43 H 7.825827 9.078076 9.441934 8.634250 7.309202 31 32 33 34 35 31 C 0.000000 32 H 15.201167 0.000000 33 H 12.951879 4.152184 0.000000 34 H 11.955254 4.964249 3.560725 0.000000 35 H 13.251109 5.579638 7.024143 4.254083 0.000000 36 H 8.606784 6.629523 5.416629 4.505782 5.822571 37 H 6.582863 10.696236 7.375465 6.956330 10.033581 38 H 4.568867 12.464606 9.388408 8.837411 11.406428 39 H 2.663615 14.570570 11.724436 11.010666 13.108446 40 H 2.667042 13.135336 11.430823 10.256608 11.029468 41 H 4.586998 10.725061 8.990073 7.847361 8.914812 42 H 10.885326 4.574227 3.829847 4.517605 6.137533 43 H 10.816959 5.148439 2.784122 4.424753 7.181985 36 37 38 39 40 36 H 0.000000 37 H 5.529372 0.000000 38 H 6.592572 2.209902 0.000000 39 H 8.304793 4.652899 2.449318 0.000000 40 H 6.521700 6.307814 4.943704 4.288407 0.000000 41 H 4.095549 4.776697 4.284276 4.943136 2.476075 42 H 2.678932 7.081434 8.471473 10.381547 8.886920 43 H 3.385866 6.143134 7.773394 9.895027 9.165723 41 42 43 41 H 0.000000 42 H 6.528483 0.000000 43 H 6.793480 1.780319 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3366381 0.0584630 0.0557306 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.4821430538 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.4468970732 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-47478.chk" B after Tr= -0.000075 0.000043 -0.000024 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= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2278. Iteration 1 A*A^-1 deviation from orthogonality is 2.71D-15 for 3308 2647. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2278. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3191 999. Error on total polarization charges = 0.00602 SCF Done: E(RPW6B95D3) = -1756.79213802 A.U. after 5 cycles NFock= 5 Conv=0.76D-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 -0.000000584 -0.000000101 -0.000000265 2 9 -0.000000926 0.000001168 0.000000451 3 9 0.000000592 -0.000000091 0.000000101 4 8 -0.000000798 -0.000000088 -0.000000141 5 1 -0.000000973 0.000000186 -0.000000017 6 7 -0.000001509 -0.000000449 -0.000000640 7 7 -0.000000540 -0.000000586 -0.000000480 8 7 -0.000000768 -0.000000520 -0.000000463 9 7 0.000000391 0.000000043 -0.000000125 10 7 0.000002033 0.000000122 0.000000469 11 6 -0.000000787 -0.000000417 -0.000000402 12 6 -0.000001009 -0.000000561 -0.000000499 13 6 -0.000000485 -0.000000646 -0.000000374 14 6 -0.000000333 0.000000025 -0.000000203 15 6 -0.000000277 -0.000000011 0.000000161 16 6 -0.000000729 0.000000582 0.000000021 17 6 -0.000000589 0.000001071 0.000000289 18 6 -0.000000099 0.000000835 0.000000571 19 6 -0.000000049 0.000000223 0.000000039 20 6 -0.000000042 0.000000278 0.000000024 21 6 -0.000000000 -0.000000179 -0.000000194 22 6 -0.000000077 -0.000000063 0.000000116 23 6 -0.000000197 -0.000000104 -0.000000139 24 6 0.000000215 -0.000000030 0.000000124 25 6 0.000000594 0.000000018 0.000000145 26 6 0.000000516 -0.000000045 0.000000103 27 6 0.000000842 0.000000040 0.000000219 28 6 0.000001347 0.000000049 0.000000322 29 6 0.000001463 0.000000114 0.000000388 30 6 0.000001105 0.000000064 0.000000212 31 6 0.000001701 0.000000129 0.000000519 32 1 -0.000000924 -0.000000463 -0.000000432 33 1 -0.000001384 -0.000000573 -0.000000566 34 1 -0.000001044 0.000000521 0.000000068 35 1 -0.000000062 0.000001035 0.000000637 36 1 0.000000343 -0.000000107 0.000000020 37 1 -0.000000429 -0.000000107 -0.000000057 38 1 0.000000138 -0.000000084 -0.000000003 39 1 0.000000783 -0.000000004 0.000000186 40 1 0.000001829 0.000000133 0.000000448 41 1 0.000001189 0.000000070 0.000000257 42 1 -0.000000012 -0.000000644 -0.000000371 43 1 -0.000000454 -0.000000834 -0.000000520 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002033 RMS 0.000000598 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000386 RMS 0.000000061 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= 1.64D-11 DEPred=-2.13D-11 R=-7.67D-01 Trust test=-7.67D-01 RLast= 1.74D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 -1 -1 -1 0 0 0 0 0 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 0 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 Eigenvalues --- 0.00118 0.00374 0.00562 0.00670 0.01092 Eigenvalues --- 0.01192 0.01448 0.01524 0.01620 0.01842 Eigenvalues --- 0.01854 0.01887 0.01987 0.02093 0.02122 Eigenvalues --- 0.02124 0.02156 0.02182 0.02189 0.02216 Eigenvalues --- 0.02229 0.02235 0.02254 0.02260 0.02309 Eigenvalues --- 0.02316 0.02379 0.02430 0.02508 0.02523 Eigenvalues --- 0.02589 0.03442 0.04340 0.05220 0.05444 Eigenvalues --- 0.05612 0.06220 0.06337 0.07063 0.07480 Eigenvalues --- 0.08066 0.08121 0.09301 0.12795 0.13340 Eigenvalues --- 0.15384 0.15740 0.15838 0.15917 0.15987 Eigenvalues --- 0.16002 0.16007 0.16011 0.16043 0.16127 Eigenvalues --- 0.16250 0.16658 0.19948 0.21680 0.22053 Eigenvalues --- 0.22840 0.23067 0.23343 0.23425 0.23656 Eigenvalues --- 0.23944 0.24360 0.24790 0.24909 0.24939 Eigenvalues --- 0.25208 0.25849 0.25875 0.26305 0.26692 Eigenvalues --- 0.27597 0.31336 0.33003 0.34352 0.34673 Eigenvalues --- 0.34937 0.35396 0.35500 0.35800 0.35862 Eigenvalues --- 0.35884 0.35951 0.35999 0.36098 0.36286 Eigenvalues --- 0.36454 0.36566 0.37041 0.38380 0.39857 Eigenvalues --- 0.40607 0.41202 0.41747 0.42306 0.43012 Eigenvalues --- 0.43751 0.44637 0.45067 0.46122 0.46270 Eigenvalues --- 0.46810 0.47257 0.47452 0.47828 0.49460 Eigenvalues --- 0.49959 0.51695 0.52344 0.52817 0.53536 Eigenvalues --- 0.53623 0.54434 0.54755 0.56347 0.57064 Eigenvalues --- 0.60987 0.67491 1.28703 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 226 225 224 223 222 221 220 219 218 217 RFO step: Lambda=-4.90702420D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.44119 0.55881 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002936 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34424 0.00000 -0.00000 -0.00000 -0.00000 3.34424 R2 3.19374 0.00000 0.00000 -0.00000 -0.00000 3.19374 R3 2.53761 -0.00000 -0.00000 0.00000 -0.00000 2.53761 R4 2.57882 0.00000 0.00000 0.00000 0.00000 2.57882 R5 1.82276 0.00000 0.00000 0.00000 0.00000 1.82276 R6 2.66387 0.00000 0.00000 0.00000 0.00000 2.66387 R7 2.56532 0.00000 0.00000 0.00000 0.00000 2.56532 R8 2.48643 0.00000 0.00000 0.00000 0.00000 2.48643 R9 2.55376 0.00000 0.00000 -0.00000 0.00000 2.55376 R10 2.48837 -0.00000 -0.00000 -0.00000 -0.00000 2.48837 R11 2.54294 0.00000 -0.00000 -0.00000 -0.00000 2.54294 R12 2.71707 0.00000 0.00000 0.00000 0.00000 2.71707 R13 2.52435 -0.00000 -0.00000 -0.00000 -0.00000 2.52435 R14 2.53347 0.00000 0.00000 0.00000 0.00000 2.53347 R15 2.18966 -0.00000 -0.00000 0.00000 -0.00000 2.18966 R16 2.03527 -0.00000 -0.00000 0.00000 0.00000 2.03527 R17 2.03345 0.00000 0.00000 0.00000 0.00000 2.03345 R18 2.91675 -0.00000 -0.00000 -0.00000 -0.00000 2.91675 R19 2.04768 0.00000 0.00000 0.00000 0.00000 2.04768 R20 2.05702 0.00000 0.00000 0.00000 0.00000 2.05702 R21 2.95420 -0.00000 -0.00000 -0.00000 -0.00000 2.95420 R22 2.77511 -0.00000 -0.00000 -0.00000 -0.00000 2.77511 R23 2.63483 -0.00000 0.00000 -0.00000 0.00000 2.63483 R24 2.62753 0.00000 0.00000 0.00000 0.00000 2.62753 R25 2.61390 -0.00000 -0.00000 -0.00000 -0.00000 2.61390 R26 2.03921 0.00000 0.00000 0.00000 0.00000 2.03921 R27 2.63618 -0.00000 -0.00000 -0.00000 -0.00000 2.63618 R28 2.59433 -0.00000 -0.00000 0.00000 -0.00000 2.59433 R29 2.04946 -0.00000 -0.00000 0.00000 -0.00000 2.04946 R30 2.57046 -0.00000 -0.00000 0.00000 -0.00000 2.57046 R31 2.61316 0.00000 0.00000 -0.00000 0.00000 2.61316 R32 2.04186 0.00000 0.00000 -0.00000 0.00000 2.04186 R33 2.63261 0.00000 0.00000 0.00000 0.00000 2.63261 R34 2.03518 0.00000 0.00000 -0.00000 0.00000 2.03518 R35 2.77465 0.00000 0.00000 -0.00000 0.00000 2.77465 R36 2.64018 0.00000 0.00000 0.00000 0.00000 2.64018 R37 2.64122 0.00000 0.00000 0.00000 0.00000 2.64122 R38 2.61167 0.00000 0.00000 -0.00000 0.00000 2.61167 R39 2.04217 0.00000 -0.00000 0.00000 -0.00000 2.04217 R40 2.64088 0.00000 0.00000 -0.00000 -0.00000 2.64088 R41 2.04100 0.00000 0.00000 -0.00000 0.00000 2.04100 R42 2.64127 0.00000 0.00000 -0.00000 -0.00000 2.64127 R43 2.69881 0.00000 0.00000 -0.00000 0.00000 2.69881 R44 2.61109 0.00000 0.00000 0.00000 0.00000 2.61109 R45 2.04124 0.00000 0.00000 -0.00000 0.00000 2.04124 R46 2.04053 0.00000 -0.00000 0.00000 -0.00000 2.04053 A1 1.55286 0.00000 -0.00000 -0.00000 -0.00000 1.55286 A2 1.89948 0.00000 0.00000 0.00000 0.00000 1.89948 A3 1.78828 0.00000 -0.00000 -0.00000 -0.00000 1.78828 A4 1.78391 0.00000 0.00000 0.00000 0.00000 1.78391 A5 1.91521 -0.00000 -0.00000 -0.00000 -0.00000 1.91521 A6 2.10281 -0.00000 0.00000 -0.00000 0.00000 2.10281 A7 2.25650 0.00000 0.00000 0.00000 0.00000 2.25650 A8 1.95894 -0.00000 0.00000 -0.00000 0.00000 1.95894 A9 2.01197 0.00000 0.00000 -0.00000 -0.00000 2.01197 A10 2.15007 -0.00000 -0.00000 -0.00000 -0.00000 2.15007 A11 2.12112 0.00000 0.00000 0.00000 0.00000 2.12112 A12 1.92524 -0.00000 0.00000 0.00000 0.00000 1.92524 A13 2.21875 0.00000 0.00000 0.00000 0.00000 2.21875 A14 2.13919 0.00000 -0.00000 -0.00000 -0.00000 2.13919 A15 1.93450 0.00000 0.00000 -0.00000 0.00000 1.93450 A16 1.87756 -0.00000 -0.00000 -0.00000 -0.00000 1.87756 A17 1.91910 -0.00000 0.00000 0.00000 0.00000 1.91910 A18 1.92570 -0.00000 0.00000 -0.00000 0.00000 1.92570 A19 1.88581 -0.00000 0.00000 0.00000 0.00000 1.88581 A20 1.92151 0.00000 -0.00000 -0.00000 -0.00000 1.92151 A21 1.83263 0.00000 0.00000 0.00000 0.00000 1.83263 A22 1.94308 0.00000 0.00000 0.00000 0.00000 1.94308 A23 1.95931 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0.00000 0.00000 3.13999 D60 -0.06866 -0.00000 -0.00000 -0.00000 -0.00000 -0.06866 D61 0.07263 -0.00000 -0.00000 -0.00000 -0.00000 0.07263 D62 -3.13602 -0.00000 -0.00000 -0.00000 -0.00000 -3.13603 D63 -3.10264 0.00000 0.00000 0.00000 0.00000 -3.10264 D64 0.10828 -0.00000 0.00000 0.00000 0.00000 0.10828 D65 0.10687 0.00000 0.00000 0.00000 0.00000 0.10687 D66 -2.96539 0.00000 0.00000 0.00000 0.00000 -2.96539 D67 -0.04616 -0.00000 -0.00000 -0.00000 -0.00000 -0.04617 D68 3.02264 -0.00000 -0.00000 -0.00000 -0.00000 3.02264 D69 3.03001 -0.00000 -0.00000 -0.00000 -0.00000 3.03001 D70 -0.05150 0.00000 -0.00000 -0.00000 -0.00000 -0.05150 D71 0.09394 -0.00000 -0.00000 -0.00000 -0.00000 0.09394 D72 -3.10423 -0.00000 0.00000 0.00000 0.00000 -3.10423 D73 -3.07043 -0.00000 -0.00000 -0.00000 -0.00000 -3.07043 D74 0.01459 -0.00000 0.00000 -0.00000 0.00000 0.01459 D75 0.00763 0.00000 -0.00000 -0.00000 -0.00000 0.00763 D76 3.13737 0.00000 0.00000 -0.00000 0.00000 3.13737 D77 -3.12420 -0.00000 -0.00001 0.00000 -0.00001 -3.12421 D78 0.00554 -0.00000 -0.00000 -0.00000 -0.00000 0.00554 D79 -3.06099 -0.00000 -0.00005 -0.00000 -0.00005 -3.06104 D80 0.08045 -0.00000 -0.00005 -0.00000 -0.00005 0.08040 D81 0.09304 -0.00000 -0.00005 0.00000 -0.00005 0.09299 D82 -3.04871 -0.00000 -0.00005 0.00000 -0.00005 -3.04876 D83 -3.13844 0.00000 -0.00000 -0.00000 -0.00000 -3.13844 D84 0.01038 -0.00000 -0.00000 -0.00000 -0.00000 0.01038 D85 0.00331 0.00000 -0.00000 -0.00000 -0.00000 0.00331 D86 -3.13106 -0.00000 -0.00001 -0.00000 -0.00001 -3.13106 D87 3.13867 0.00000 0.00000 0.00000 0.00000 3.13867 D88 -0.00176 -0.00000 0.00000 0.00000 0.00000 -0.00176 D89 -0.00307 0.00000 0.00000 0.00000 0.00000 -0.00307 D90 3.13968 -0.00000 0.00000 0.00000 0.00000 3.13968 D91 -0.00119 -0.00000 0.00000 -0.00000 0.00000 -0.00119 D92 -3.14032 -0.00000 -0.00000 0.00000 -0.00000 -3.14033 D93 3.13330 -0.00000 0.00000 0.00000 0.00000 3.13330 D94 -0.00583 0.00000 0.00000 0.00000 0.00000 -0.00583 D95 -0.00119 0.00000 0.00000 0.00000 0.00000 -0.00119 D96 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 D97 3.13796 0.00000 0.00000 -0.00000 0.00000 3.13796 D98 -0.00250 0.00000 0.00000 -0.00000 0.00000 -0.00250 D99 0.00142 0.00000 -0.00000 -0.00000 -0.00000 0.00142 D100 -3.14100 0.00000 -0.00000 -0.00000 -0.00000 -3.14100 D101 -3.14131 0.00000 0.00000 -0.00000 0.00000 -3.14131 D102 -0.00055 0.00000 0.00000 -0.00000 0.00000 -0.00054 D103 0.00073 -0.00000 -0.00000 -0.00000 -0.00000 0.00073 D104 3.14114 0.00000 -0.00000 0.00000 -0.00000 3.14114 D105 -3.14003 -0.00000 -0.00000 0.00000 -0.00000 -3.14003 D106 0.00038 0.00000 -0.00000 0.00000 -0.00000 0.00038 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=-2.359175D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230412 5.330083 7.763595 2 9 0 -0.203578 7.355447 1.467813 3 9 0 3.054944 10.102379 4.835543 4 8 0 2.795735 5.892481 5.092399 5 1 0 1.848574 5.713665 5.056487 6 7 0 4.825371 6.250004 1.486283 7 7 0 4.794783 8.246437 2.543004 8 7 0 4.713261 7.233234 3.433531 9 7 0 1.924306 7.702738 8.770838 10 7 0 -0.168174 9.200033 15.905343 11 6 0 4.864259 7.603930 1.395709 12 6 0 4.719663 6.055145 2.783238 13 6 0 4.478085 7.503261 4.826040 14 6 0 2.992690 7.285279 5.184377 15 6 0 2.086296 8.055943 4.170264 16 6 0 1.291248 7.347102 3.270548 17 6 0 0.557318 8.048046 2.330700 18 6 0 0.529611 9.442656 2.312420 19 6 0 1.357730 10.111264 3.179560 20 6 0 2.141008 9.441476 4.067298 21 6 0 2.641611 7.810410 6.510102 22 6 0 2.259314 7.094468 7.629692 23 6 0 1.765541 5.490817 9.380486 24 6 0 1.654978 6.829082 9.751419 25 6 0 1.266451 7.316553 11.080809 26 6 0 1.070494 6.442320 12.152852 27 6 0 0.701272 6.922708 13.394996 28 6 0 0.523252 8.296110 13.582260 29 6 0 0.719679 9.179043 12.516703 30 6 0 1.088473 8.688655 11.278688 31 6 0 0.141666 8.795876 14.864534 32 1 0 4.952246 8.129946 0.460010 33 1 0 4.647773 5.110987 3.294408 34 1 0 1.281006 6.268630 3.235134 35 1 0 -0.185307 9.941279 1.667080 36 1 0 2.660967 8.883476 6.635187 37 1 0 1.585616 4.618595 9.986063 38 1 0 1.211473 5.378272 12.027276 39 1 0 0.551869 6.243780 14.221581 40 1 0 0.581569 10.239926 12.665826 41 1 0 1.242792 9.360571 10.447613 42 1 0 4.763428 8.531811 5.012636 43 1 0 5.075295 6.832084 5.440657 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.047218 0.000000 3 F 5.659342 5.431870 0.000000 4 O 2.787682 4.926842 4.225683 0.000000 5 H 2.760683 4.448074 4.556857 0.964561 0.000000 6 N 6.854539 5.149047 5.403031 4.153470 4.679245 7 N 6.506588 5.189752 3.424513 4.004587 4.627383 8 N 5.341908 5.296631 3.598284 2.868164 3.626224 9 N 2.595714 7.614635 4.745858 4.191340 4.214089 10 N 9.328332 14.554931 11.564739 11.689500 11.572368 11 C 7.256549 5.074438 4.620424 4.568738 5.105756 12 C 5.614806 5.259224 4.833565 3.010015 3.677965 13 C 4.289984 5.763463 2.963247 2.344325 3.189057 14 C 3.325090 4.902439 2.839298 1.409658 1.948159 15 C 4.512550 3.610743 2.359825 2.456462 2.515585 16 C 5.013768 2.341886 3.626484 2.774625 2.483607 17 C 6.301025 1.342844 4.090558 4.157398 3.813999 18 C 7.037137 2.367988 3.630247 5.046518 4.814036 19 C 6.680916 3.600317 2.371265 4.850251 4.806522 20 C 5.529391 4.075037 1.364651 3.751648 3.867892 21 C 2.809333 5.807475 2.868468 2.389997 2.671749 22 C 1.769695 6.640986 4.181844 2.858387 2.949018 23 C 1.690052 8.364489 6.601937 4.428354 4.330534 24 C 2.555302 8.505846 6.069614 4.887230 4.829495 25 C 3.984870 9.724823 7.068442 6.342534 6.261036 26 C 4.674190 10.799403 8.418853 7.288948 7.175983 27 C 6.048751 11.969281 9.429439 8.624456 8.503459 28 C 6.750449 12.172631 9.283164 9.111495 9.006348 29 C 6.299908 11.236364 8.081227 8.380440 8.302895 30 C 4.993987 9.984994 6.883294 7.000250 6.938595 31 C 8.172999 13.478359 10.524961 10.534154 10.421677 32 H 8.281906 5.310183 5.160962 5.578155 6.049693 33 H 5.085791 5.648864 5.461336 2.696952 3.362091 34 H 4.721145 2.551192 4.517277 2.425970 1.986819 35 H 8.016629 2.593563 4.534792 6.083765 5.787700 36 H 3.753036 6.102642 2.208996 3.368145 3.633176 37 H 2.421021 9.124262 7.665421 5.199531 5.056585 38 H 4.384008 10.835767 8.799807 7.132097 7.007873 39 H 6.734829 12.824394 10.452362 9.407460 9.271537 40 H 7.131416 11.590175 8.212785 9.008862 8.943957 41 H 4.942082 9.313931 5.943863 6.566398 6.536905 42 H 4.922906 6.214560 2.327436 3.293059 4.054656 43 H 3.968048 6.627511 3.891376 2.490086 3.436593 6 7 8 9 10 6 N 0.000000 7 N 2.259058 0.000000 8 N 2.184281 1.351394 0.000000 9 N 7.974419 6.879038 6.040327 0.000000 10 N 15.541797 14.286090 13.536720 7.584295 0.000000 11 C 1.357510 1.316787 2.076760 7.940126 15.440285 12 C 1.315764 2.205701 1.345666 6.810283 14.351687 13 C 3.584025 2.421747 1.437812 4.703510 12.133331 14 C 4.255163 3.338895 2.455308 3.765424 11.340037 15 C 4.238833 3.165464 2.849662 4.616955 12.004318 16 C 4.108193 3.689565 3.427784 5.548011 12.853066 17 C 4.707682 4.247417 4.376302 6.592668 13.642740 18 C 5.415634 4.435742 4.862239 6.832544 13.612984 19 C 5.459034 3.961833 4.427996 6.114278 12.849291 20 C 4.904379 3.285439 3.448838 5.019309 12.063579 21 C 5.695825 4.534769 3.753685 2.374247 9.904368 22 C 6.711128 5.799140 4.863011 1.335828 8.877640 23 C 8.500433 7.970000 6.862313 2.299885 7.750567 24 C 8.871257 7.989275 7.030800 1.340654 6.842226 25 C 10.288749 9.284821 8.388581 2.432668 5.374177 26 C 11.309808 10.462998 9.482713 3.708863 4.818762 27 C 12.620545 11.673680 10.743522 4.846349 3.499141 28 C 13.000285 11.836959 11.030982 5.046268 2.586863 29 C 12.128732 10.814383 10.111324 4.202631 3.503085 30 C 10.761162 9.499708 8.763779 2.821340 4.821473 31 C 14.401255 13.182317 12.410043 6.442506 1.158718 32 H 2.145581 2.092183 3.114969 8.855551 16.307118 33 H 2.144345 3.227579 2.127810 6.642721 14.104940 34 H 3.952385 4.091136 3.570742 5.754522 13.085391 35 H 6.226163 5.333014 5.869398 7.741118 14.257555 36 H 6.175032 4.658857 4.145577 2.549081 9.697425 37 H 9.241416 8.880266 7.717136 3.332180 7.687862 38 H 11.177330 10.536503 9.463395 4.063947 5.616822 39 H 13.433192 12.585790 11.605094 5.807128 3.477491 40 H 12.606010 11.144356 10.552077 4.838511 3.483958 41 H 10.139819 8.737321 8.109689 2.454474 5.639452 42 H 4.200672 2.486263 2.045090 4.782474 11.975737 43 H 4.004790 3.236583 2.078591 4.666571 11.941977 11 12 13 14 15 11 C 0.000000 12 C 2.084437 0.000000 13 C 3.453467 2.515639 0.000000 14 C 4.237725 3.203301 1.543477 0.000000 15 C 3.952157 3.586315 2.540896 1.563297 0.000000 16 C 4.043191 3.696033 3.549630 2.561537 1.394291 17 C 4.429581 4.636978 4.679309 3.828358 2.392036 18 C 4.796920 5.408645 5.066556 4.355362 2.792459 19 C 4.665253 5.283159 4.387390 3.831263 2.395130 20 C 4.234389 4.445842 3.129584 2.573405 1.390431 21 C 5.580305 4.613976 2.510586 1.468524 2.417333 22 C 6.775532 5.533682 3.598683 2.560042 3.594719 23 C 8.821789 7.250448 5.670168 4.725814 5.816285 24 C 8.984307 7.651591 5.716976 4.780739 5.730665 25 C 10.335761 9.075545 7.033604 6.144003 6.998176 26 C 11.465518 10.062605 8.149812 7.277709 8.207151 27 C 12.719174 11.380226 9.382343 8.532075 9.396711 28 C 12.955133 11.800452 9.640575 8.811602 9.543922 29 C 11.972260 10.977202 8.722394 7.906701 8.531825 30 C 10.635152 9.606956 7.384531 6.537287 7.205946 31 C 14.322460 13.207096 11.011210 10.203709 10.894792 32 H 1.077018 3.123504 4.436190 5.183914 4.688830 33 H 3.141129 1.076057 2.845640 3.322474 4.000132 34 H 4.243372 3.474788 3.778440 2.786214 2.171969 35 H 5.570903 6.356618 6.137605 5.433727 3.870479 36 H 5.826135 5.203383 2.912030 2.183832 2.662874 37 H 9.667260 7.985401 6.581301 5.669855 6.774184 38 H 11.459782 9.910489 8.188048 7.323569 8.346728 39 H 13.599621 12.175458 10.260490 9.418777 10.327989 40 H 12.341208 11.502250 9.172481 8.397351 8.899918 41 H 9.906451 9.041965 6.746762 5.922046 6.466735 42 H 3.735410 3.332568 1.083584 2.172291 2.846590 43 H 4.123334 2.791413 1.088527 2.146697 3.470712 16 17 18 19 20 16 C 0.000000 17 C 1.383217 0.000000 18 C 2.426819 1.395005 0.000000 19 C 2.766458 2.370251 1.372862 0.000000 20 C 2.396520 2.732306 2.382478 1.360228 0.000000 21 C 3.540176 4.676339 4.974466 4.246738 2.979643 22 C 4.472484 5.646717 6.064589 5.451383 4.267680 23 C 6.403287 7.595967 8.191588 7.743792 6.631640 24 C 6.511708 7.599856 7.964668 7.351898 6.274557 25 C 7.810359 8.809220 9.052507 8.381436 7.380344 26 C 8.930995 9.965760 10.301877 9.698640 8.690059 27 C 10.150498 11.122309 11.366754 10.721611 9.768469 28 C 10.383729 11.254346 11.328014 10.592795 9.719233 29 C 9.443203 10.249887 10.209457 9.405232 8.572135 30 C 8.122265 8.986601 9.015254 8.227526 7.326576 31 C 11.740571 12.563002 12.574753 11.821492 10.999749 32 H 4.681333 4.777194 4.971351 4.923628 4.757698 33 H 4.033242 5.127072 6.056973 5.986680 5.063039 34 H 1.079101 2.123215 3.389754 3.843801 3.391025 35 H 3.388375 2.139210 1.084526 2.167361 3.379733 36 H 3.944283 4.863321 4.851977 3.891947 2.678764 37 H 7.254622 8.451220 9.125323 8.749276 7.655092 38 H 8.975686 10.078650 10.552847 10.035172 8.985261 39 H 11.031279 12.026988 12.331319 11.727449 10.763832 40 H 9.856131 10.565025 10.384188 9.518835 8.775195 41 H 7.454305 8.250871 8.166807 7.307622 6.443738 42 H 4.061335 5.011803 5.103530 4.177753 2.932275 43 H 4.392451 5.618052 6.104441 5.448474 4.159938 21 22 23 24 25 21 C 0.000000 22 C 1.382826 0.000000 23 C 3.793035 2.425034 0.000000 24 C 3.527406 2.222022 1.393115 0.000000 25 C 4.798575 3.597958 2.544307 1.468283 0.000000 26 C 6.015040 4.722030 3.012384 2.501616 1.397126 27 C 7.207961 5.974590 4.393093 3.767488 2.414540 28 C 7.398565 6.315926 5.202677 4.255386 2.787317 29 C 6.453390 5.531618 4.953049 3.747518 2.414461 30 C 5.091460 4.150599 3.779915 2.472142 1.397675 31 C 8.775957 7.728012 6.605692 5.683514 4.215462 32 H 6.484192 7.728417 9.833361 9.944572 11.271559 33 H 4.653199 5.332319 6.744767 7.321316 8.770741 34 H 3.867008 4.577252 6.213302 6.551026 7.915363 35 H 5.998911 7.045087 9.116417 8.856013 9.880034 36 H 1.080505 2.085884 4.455175 3.865676 4.915635 37 H 4.835817 3.483720 1.076972 2.223988 2.929046 38 H 6.196757 4.835498 2.706502 2.735154 2.157721 39 H 8.141760 6.862364 5.047390 4.641311 3.394984 40 H 6.931036 6.170200 5.894852 4.613006 3.395210 41 H 4.456870 3.756224 4.048088 2.657634 2.139977 42 H 2.695353 3.896860 6.108443 5.917585 7.108334 43 H 2.832605 3.576377 5.317492 5.502841 6.822999 26 27 28 29 30 26 C 0.000000 27 C 1.382035 0.000000 28 C 2.404001 1.397495 0.000000 29 C 2.783004 2.421319 1.397700 0.000000 30 C 2.410499 2.783389 2.404165 1.381727 0.000000 31 C 3.708796 2.445702 1.428146 2.448107 3.710288 32 H 12.435378 13.669018 13.850524 12.821040 11.501508 33 H 9.645797 10.994502 11.532414 10.818028 9.445478 34 H 8.921893 10.197387 10.571087 9.743363 8.401926 35 H 11.125249 12.142562 12.049073 10.913951 9.776226 36 H 6.239669 7.306164 7.292232 6.200661 4.906403 37 H 2.878592 4.208541 5.252177 5.286934 4.299235 38 H 1.080668 2.125146 3.377189 3.863582 3.396197 39 H 2.141969 1.080049 2.149792 3.398608 3.863415 40 H 3.863159 3.398522 2.149807 1.080178 2.141855 41 H 3.384334 3.863093 3.387746 2.141900 1.079801 42 H 8.305806 9.452739 9.564156 8.548791 7.265899 43 H 7.825849 9.078095 9.441937 8.634237 7.309187 31 32 33 34 35 31 C 0.000000 32 H 15.201166 0.000000 33 H 12.951881 4.152184 0.000000 34 H 11.955251 4.964253 3.560726 0.000000 35 H 13.251101 5.579642 7.024143 4.254083 0.000000 36 H 8.606783 6.629523 5.416629 4.505782 5.822569 37 H 6.582867 10.696237 7.375467 6.956325 10.033575 38 H 4.568866 12.464619 9.388428 8.837383 11.406388 39 H 2.663615 14.570579 11.724451 11.010644 13.108410 40 H 2.667043 13.135325 11.430814 10.256625 11.029492 41 H 4.586999 10.725050 8.990061 7.847382 8.914844 42 H 10.885325 4.574227 3.829846 4.517606 6.137534 43 H 10.816961 5.148439 2.784122 4.424753 7.181986 36 37 38 39 40 36 H 0.000000 37 H 5.529373 0.000000 38 H 6.592580 2.209896 0.000000 39 H 8.304797 4.652899 2.449318 0.000000 40 H 6.521691 6.307820 4.943704 4.288407 0.000000 41 H 4.095538 4.776703 4.284276 4.943136 2.476075 42 H 2.678932 7.081435 8.471503 10.381569 8.886895 43 H 3.385866 6.143136 7.773432 9.895055 9.165698 41 42 43 41 H 0.000000 42 H 6.528452 0.000000 43 H 6.793448 1.780319 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3366379 0.0584630 0.0557306 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.4822098023 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.4469638228 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-47478.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= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1741. Iteration 1 A*A^-1 deviation from orthogonality is 3.29D-15 for 1691 217. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 379. Iteration 1 A^-1*A deviation from orthogonality is 2.51D-15 for 2482 2406. Error on total polarization charges = 0.00602 SCF Done: E(RPW6B95D3) = -1756.79213802 A.U. after 6 cycles NFock= 6 Conv=0.18D-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 -0.000000554 -0.000000096 -0.000000220 2 9 -0.000000967 0.000001141 0.000000410 3 9 0.000000459 -0.000000136 0.000000027 4 8 -0.000000824 -0.000000075 -0.000000225 5 1 -0.000000924 0.000000222 -0.000000072 6 7 -0.000001336 -0.000000471 -0.000000544 7 7 -0.000000527 -0.000000531 -0.000000422 8 7 -0.000000687 -0.000000558 -0.000000448 9 7 0.000000358 -0.000000030 0.000000021 10 7 0.000002031 0.000000120 0.000000479 11 6 -0.000000926 -0.000000475 -0.000000438 12 6 -0.000001185 -0.000000549 -0.000000544 13 6 -0.000000390 -0.000000606 -0.000000397 14 6 -0.000000371 -0.000000137 -0.000000165 15 6 -0.000000315 0.000000203 0.000000041 16 6 -0.000000721 0.000000525 0.000000096 17 6 -0.000000618 0.000000878 0.000000301 18 6 -0.000000142 0.000000871 0.000000451 19 6 0.000000129 0.000000321 0.000000266 20 6 0.000000068 0.000000286 0.000000088 21 6 0.000000008 -0.000000123 -0.000000083 22 6 -0.000000045 -0.000000068 -0.000000025 23 6 -0.000000258 -0.000000057 -0.000000045 24 6 0.000000231 -0.000000010 0.000000051 25 6 0.000000615 0.000000005 0.000000136 26 6 0.000000522 -0.000000012 0.000000098 27 6 0.000000891 -0.000000046 0.000000186 28 6 0.000001358 0.000000056 0.000000288 29 6 0.000001459 0.000000117 0.000000291 30 6 0.000001088 0.000000043 0.000000234 31 6 0.000001677 0.000000160 0.000000570 32 1 -0.000000914 -0.000000451 -0.000000427 33 1 -0.000001392 -0.000000550 -0.000000582 34 1 -0.000001033 0.000000524 0.000000063 35 1 -0.000000115 0.000001081 0.000000577 36 1 0.000000362 -0.000000127 0.000000008 37 1 -0.000000430 -0.000000060 -0.000000080 38 1 0.000000159 -0.000000059 0.000000008 39 1 0.000000797 0.000000005 0.000000201 40 1 0.000001808 0.000000130 0.000000456 41 1 0.000001160 0.000000053 0.000000275 42 1 -0.000000018 -0.000000685 -0.000000371 43 1 -0.000000484 -0.000000827 -0.000000536 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002031 RMS 0.000000593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000144 RMS 0.000000021 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= -3.91D-11 DEPred=-2.36D-11 R= 1.66D+00 Trust test= 1.66D+00 RLast= 9.74D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 0 0 0 0 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00118 0.00374 0.00562 0.00670 0.01092 Eigenvalues --- 0.01192 0.01448 0.01524 0.01620 0.01842 Eigenvalues --- 0.01854 0.01887 0.01987 0.02093 0.02122 Eigenvalues --- 0.02124 0.02156 0.02182 0.02189 0.02216 Eigenvalues --- 0.02229 0.02235 0.02254 0.02260 0.02309 Eigenvalues --- 0.02316 0.02379 0.02430 0.02508 0.02523 Eigenvalues --- 0.02589 0.03442 0.04340 0.05220 0.05444 Eigenvalues --- 0.05612 0.06220 0.06337 0.07063 0.07480 Eigenvalues --- 0.08066 0.08121 0.09301 0.12795 0.13340 Eigenvalues --- 0.15384 0.15740 0.15838 0.15917 0.15987 Eigenvalues --- 0.16002 0.16007 0.16011 0.16043 0.16127 Eigenvalues --- 0.16250 0.16658 0.19948 0.21680 0.22053 Eigenvalues --- 0.22840 0.23067 0.23343 0.23425 0.23656 Eigenvalues --- 0.23944 0.24360 0.24790 0.24909 0.24939 Eigenvalues --- 0.25208 0.25849 0.25875 0.26305 0.26692 Eigenvalues --- 0.27597 0.31336 0.33003 0.34352 0.34673 Eigenvalues --- 0.34937 0.35396 0.35500 0.35800 0.35862 Eigenvalues --- 0.35884 0.35951 0.35999 0.36098 0.36286 Eigenvalues --- 0.36454 0.36566 0.37041 0.38380 0.39857 Eigenvalues --- 0.40607 0.41202 0.41747 0.42306 0.43012 Eigenvalues --- 0.43751 0.44637 0.45067 0.46122 0.46270 Eigenvalues --- 0.46810 0.47257 0.47452 0.47828 0.49460 Eigenvalues --- 0.49959 0.51695 0.52344 0.52817 0.53536 Eigenvalues --- 0.53623 0.54434 0.54755 0.56347 0.57064 Eigenvalues --- 0.60987 0.67491 1.28703 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 227 226 225 224 223 222 221 220 219 218 RFO step: Lambda=-2.56612057D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.17850229D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000536 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34424 0.00000 0.00000 0.00000 0.00000 3.34424 R2 3.19374 0.00000 0.00000 0.00000 0.00000 3.19374 R3 2.53761 -0.00000 0.00000 -0.00000 -0.00000 2.53761 R4 2.57882 0.00000 0.00000 -0.00000 -0.00000 2.57882 R5 1.82276 0.00000 0.00000 0.00000 0.00000 1.82276 R6 2.66387 0.00000 0.00000 0.00000 0.00000 2.66387 R7 2.56532 0.00000 0.00000 0.00000 0.00000 2.56532 R8 2.48643 0.00000 0.00000 0.00000 0.00000 2.48643 R9 2.55376 0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48837 -0.00000 0.00000 -0.00000 -0.00000 2.48837 R11 2.54294 0.00000 0.00000 0.00000 0.00000 2.54294 R12 2.71707 0.00000 0.00000 0.00000 0.00000 2.71707 R13 2.52435 0.00000 0.00000 -0.00000 -0.00000 2.52435 R14 2.53347 0.00000 0.00000 0.00000 0.00000 2.53347 R15 2.18966 -0.00000 0.00000 -0.00000 -0.00000 2.18966 R16 2.03527 -0.00000 0.00000 -0.00000 -0.00000 2.03527 R17 2.03345 0.00000 0.00000 0.00000 0.00000 2.03345 R18 2.91675 -0.00000 0.00000 -0.00000 -0.00000 2.91675 R19 2.04768 0.00000 0.00000 0.00000 0.00000 2.04768 R20 2.05702 0.00000 0.00000 0.00000 0.00000 2.05702 R21 2.95420 0.00000 0.00000 0.00000 0.00000 2.95420 R22 2.77511 0.00000 0.00000 -0.00000 -0.00000 2.77511 R23 2.63483 0.00000 0.00000 0.00000 0.00000 2.63483 R24 2.62753 0.00000 0.00000 0.00000 0.00000 2.62753 R25 2.61390 -0.00000 0.00000 -0.00000 -0.00000 2.61390 R26 2.03921 0.00000 0.00000 0.00000 0.00000 2.03921 R27 2.63618 -0.00000 0.00000 -0.00000 -0.00000 2.63618 R28 2.59433 -0.00000 0.00000 -0.00000 -0.00000 2.59433 R29 2.04946 -0.00000 0.00000 -0.00000 -0.00000 2.04946 R30 2.57046 -0.00000 0.00000 -0.00000 -0.00000 2.57046 R31 2.61316 0.00000 0.00000 0.00000 0.00000 2.61316 R32 2.04186 0.00000 0.00000 0.00000 0.00000 2.04186 R33 2.63261 0.00000 0.00000 0.00000 0.00000 2.63261 R34 2.03518 0.00000 0.00000 0.00000 0.00000 2.03518 R35 2.77465 0.00000 0.00000 0.00000 0.00000 2.77465 R36 2.64018 0.00000 0.00000 0.00000 0.00000 2.64018 R37 2.64122 0.00000 0.00000 0.00000 0.00000 2.64122 R38 2.61167 0.00000 0.00000 0.00000 0.00000 2.61167 R39 2.04217 0.00000 0.00000 0.00000 0.00000 2.04217 R40 2.64088 0.00000 0.00000 0.00000 0.00000 2.64088 R41 2.04100 0.00000 0.00000 0.00000 0.00000 2.04100 R42 2.64127 0.00000 0.00000 0.00000 0.00000 2.64127 R43 2.69881 0.00000 0.00000 0.00000 0.00000 2.69881 R44 2.61109 0.00000 0.00000 0.00000 0.00000 2.61109 R45 2.04124 0.00000 0.00000 0.00000 0.00000 2.04124 R46 2.04053 0.00000 0.00000 -0.00000 -0.00000 2.04053 A1 1.55286 0.00000 0.00000 0.00000 0.00000 1.55286 A2 1.89948 0.00000 0.00000 -0.00000 -0.00000 1.89948 A3 1.78828 0.00000 0.00000 0.00000 0.00000 1.78828 A4 1.78391 -0.00000 0.00000 0.00000 0.00000 1.78391 A5 1.91521 -0.00000 0.00000 -0.00000 -0.00000 1.91521 A6 2.10281 0.00000 0.00000 0.00000 0.00000 2.10281 A7 2.25650 -0.00000 0.00000 -0.00000 -0.00000 2.25650 A8 1.95894 0.00000 0.00000 0.00000 0.00000 1.95894 A9 2.01197 0.00000 0.00000 0.00000 0.00000 2.01197 A10 2.15007 -0.00000 0.00000 -0.00000 -0.00000 2.15007 A11 2.12112 -0.00000 0.00000 0.00000 0.00000 2.12112 A12 1.92524 -0.00000 0.00000 -0.00000 -0.00000 1.92524 A13 2.21875 0.00000 0.00000 0.00000 0.00000 2.21875 A14 2.13919 0.00000 0.00000 -0.00000 -0.00000 2.13919 A15 1.93450 0.00000 0.00000 0.00000 0.00000 1.93450 A16 1.87756 -0.00000 0.00000 -0.00000 -0.00000 1.87756 A17 1.91910 0.00000 0.00000 0.00000 0.00000 1.91910 A18 1.92570 -0.00000 0.00000 0.00000 0.00000 1.92570 A19 1.88581 0.00000 0.00000 -0.00000 -0.00000 1.88581 A20 1.92151 0.00000 0.00000 -0.00000 -0.00000 1.92151 A21 1.83263 -0.00000 0.00000 -0.00000 -0.00000 1.83263 A22 1.94308 -0.00000 0.00000 -0.00000 -0.00000 1.94308 A23 1.95931 0.00000 0.00000 0.00000 0.00000 1.95931 A24 1.91532 0.00000 0.00000 0.00000 0.00000 1.91532 A25 1.97051 0.00000 0.00000 0.00000 0.00000 1.97051 A26 1.84494 0.00000 0.00000 -0.00000 -0.00000 1.84494 A27 2.09276 0.00000 0.00000 0.00000 0.00000 2.09276 A28 2.11351 0.00000 0.00000 -0.00000 -0.00000 2.11351 A29 2.07288 -0.00000 0.00000 0.00000 0.00000 2.07288 A30 2.07531 -0.00000 0.00000 0.00000 0.00000 2.07531 A31 2.13493 0.00000 0.00000 -0.00000 -0.00000 2.13493 A32 2.07045 0.00000 0.00000 0.00000 0.00000 2.07045 A33 2.06678 -0.00000 0.00000 -0.00000 -0.00000 2.06678 A34 2.08972 -0.00000 0.00000 -0.00000 -0.00000 2.08972 A35 2.12474 0.00000 0.00000 -0.00000 -0.00000 2.12474 A36 2.05626 -0.00000 0.00000 -0.00000 -0.00000 2.05626 A37 2.07205 0.00000 0.00000 0.00000 0.00000 2.07205 A38 2.15264 0.00000 0.00000 0.00000 0.00000 2.15264 A39 2.11738 0.00000 0.00000 0.00000 0.00000 2.11738 A40 2.05698 0.00000 0.00000 0.00000 0.00000 2.05698 A41 2.11133 0.00000 0.00000 0.00000 0.00000 2.11133 A42 2.11337 -0.00000 0.00000 -0.00000 -0.00000 2.11337 A43 2.22921 0.00000 0.00000 0.00000 0.00000 2.22921 A44 2.04357 -0.00000 0.00000 0.00000 0.00000 2.04357 A45 2.01020 -0.00000 0.00000 -0.00000 -0.00000 2.01020 A46 1.96628 0.00000 0.00000 0.00000 0.00000 1.96628 A47 2.19193 -0.00000 0.00000 -0.00000 -0.00000 2.19193 A48 2.12377 -0.00000 0.00000 0.00000 0.00000 2.12377 A49 1.94758 -0.00000 0.00000 -0.00000 -0.00000 1.94758 A50 2.10236 0.00000 0.00000 -0.00000 -0.00000 2.10236 A51 2.23321 0.00000 0.00000 0.00000 0.00000 2.23321 A52 1.99908 -0.00000 0.00000 -0.00000 -0.00000 1.99908 A53 2.09328 0.00000 0.00000 -0.00000 -0.00000 2.09328 A54 2.19076 0.00000 0.00000 0.00000 0.00000 2.19076 A55 2.12246 -0.00000 0.00000 0.00000 0.00000 2.12246 A56 2.08037 -0.00000 0.00000 -0.00000 -0.00000 2.08037 A57 2.08036 0.00000 0.00000 -0.00000 -0.00000 2.08036 A58 2.10554 0.00000 0.00000 0.00000 0.00000 2.10554 A59 2.10442 -0.00000 0.00000 0.00000 0.00000 2.10442 A60 2.07321 -0.00000 0.00000 -0.00000 -0.00000 2.07321 A61 2.08986 -0.00000 0.00000 0.00000 0.00000 2.08986 A62 2.10170 0.00000 0.00000 0.00000 0.00000 2.10170 A63 2.09162 -0.00000 0.00000 -0.00000 -0.00000 2.09162 A64 2.09527 -0.00000 0.00000 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0.00000 -0.00000 -0.00000 -3.08352 D28 -0.01022 0.00000 0.00000 0.00000 0.00000 -0.01022 D29 -3.14069 0.00000 0.00000 -0.00000 -0.00000 -3.14069 D30 1.21083 0.00000 0.00000 0.00000 0.00000 1.21083 D31 -0.87924 0.00000 0.00000 0.00000 0.00000 -0.87924 D32 -2.93236 0.00000 0.00000 0.00000 0.00000 -2.93236 D33 -2.99446 -0.00000 0.00000 0.00000 0.00000 -2.99446 D34 1.19865 0.00000 0.00000 0.00000 0.00000 1.19865 D35 -0.85447 -0.00000 0.00000 0.00000 0.00000 -0.85447 D36 -0.89297 -0.00000 0.00000 0.00000 0.00000 -0.89297 D37 -2.98304 0.00000 0.00000 0.00000 0.00000 -2.98304 D38 1.24702 -0.00000 0.00000 0.00000 0.00000 1.24702 D39 -0.07081 0.00000 0.00000 0.00000 0.00000 -0.07081 D40 -3.11477 0.00000 0.00000 0.00000 0.00000 -3.11477 D41 1.95042 -0.00000 0.00000 0.00000 0.00000 1.95042 D42 -1.09354 -0.00000 0.00000 0.00000 0.00000 -1.09354 D43 -2.20289 0.00000 0.00000 0.00000 0.00000 -2.20289 D44 1.03634 0.00000 0.00000 0.00000 0.00000 1.03634 D45 0.08882 -0.00000 0.00000 -0.00000 -0.00000 0.08882 D46 -3.02962 -0.00000 0.00000 -0.00000 -0.00000 -3.02962 D47 -1.97870 -0.00000 0.00000 -0.00000 -0.00000 -1.97870 D48 1.18604 -0.00000 0.00000 -0.00000 -0.00000 1.18604 D49 2.21045 -0.00000 0.00000 -0.00000 -0.00000 2.21045 D50 -0.90800 -0.00000 0.00000 -0.00000 -0.00000 -0.90800 D51 -3.07612 -0.00000 0.00000 -0.00000 -0.00000 -3.07612 D52 -0.01163 -0.00000 0.00000 -0.00000 -0.00000 -0.01163 D53 -0.02989 -0.00000 0.00000 -0.00000 -0.00000 -0.02989 D54 3.03459 0.00000 0.00000 -0.00000 -0.00000 3.03459 D55 0.05172 0.00000 0.00000 0.00000 0.00000 0.05172 D56 3.13505 0.00000 0.00000 0.00000 0.00000 3.13505 D57 -2.99332 0.00000 0.00000 0.00000 0.00000 -2.99332 D58 0.09000 -0.00000 0.00000 0.00000 0.00000 0.09000 D59 3.13999 0.00000 0.00000 -0.00000 -0.00000 3.13999 D60 -0.06866 -0.00000 0.00000 -0.00000 -0.00000 -0.06866 D61 0.07263 0.00000 0.00000 -0.00000 -0.00000 0.07263 D62 -3.13603 -0.00000 0.00000 -0.00000 -0.00000 -3.13603 D63 -3.10264 -0.00000 0.00000 0.00000 0.00000 -3.10264 D64 0.10828 -0.00000 0.00000 0.00000 0.00000 0.10828 D65 0.10687 0.00000 0.00000 0.00000 0.00000 0.10687 D66 -2.96539 0.00000 0.00000 0.00000 0.00000 -2.96539 D67 -0.04617 -0.00000 0.00000 -0.00000 -0.00000 -0.04617 D68 3.02264 -0.00000 0.00000 -0.00000 -0.00000 3.02264 D69 3.03001 -0.00000 0.00000 -0.00000 -0.00000 3.03001 D70 -0.05150 0.00000 0.00000 -0.00000 -0.00000 -0.05150 D71 0.09394 -0.00000 0.00000 0.00000 0.00000 0.09394 D72 -3.10423 -0.00000 0.00000 0.00000 0.00000 -3.10423 D73 -3.07043 -0.00000 0.00000 -0.00000 -0.00000 -3.07043 D74 0.01459 -0.00000 0.00000 0.00000 0.00000 0.01459 D75 0.00763 0.00000 0.00000 -0.00000 -0.00000 0.00763 D76 3.13737 0.00000 0.00000 0.00000 0.00000 3.13737 D77 -3.12421 -0.00000 0.00000 -0.00000 -0.00000 -3.12421 D78 0.00554 -0.00000 0.00000 -0.00000 -0.00000 0.00554 D79 -3.06104 -0.00000 0.00000 -0.00001 -0.00001 -3.06105 D80 0.08040 -0.00000 0.00000 -0.00001 -0.00001 0.08039 D81 0.09299 -0.00000 0.00000 -0.00001 -0.00001 0.09298 D82 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0.00000 0.00000 0.00000 -3.14100 D101 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D102 -0.00054 0.00000 0.00000 0.00000 0.00000 -0.00054 D103 0.00073 -0.00000 0.00000 -0.00000 -0.00000 0.00073 D104 3.14114 0.00000 0.00000 0.00000 0.00000 3.14114 D105 -3.14003 -0.00000 0.00000 -0.00000 -0.00000 -3.14003 D106 0.00038 0.00000 0.00000 -0.00000 -0.00000 0.00038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000033 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-3.558548D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230415 5.330083 7.763596 2 9 0 -0.203579 7.355443 1.467815 3 9 0 3.054942 10.102379 4.835542 4 8 0 2.795738 5.892481 5.092400 5 1 0 1.848577 5.713664 5.056488 6 7 0 4.825372 6.250006 1.486283 7 7 0 4.794782 8.246440 2.543004 8 7 0 4.713262 7.233236 3.433531 9 7 0 1.924306 7.702738 8.770838 10 7 0 -0.168175 9.200034 15.905343 11 6 0 4.864258 7.603933 1.395709 12 6 0 4.719665 6.055147 2.783237 13 6 0 4.478086 7.503263 4.826040 14 6 0 2.992691 7.285279 5.184377 15 6 0 2.086296 8.055942 4.170265 16 6 0 1.291248 7.347099 3.270549 17 6 0 0.557317 8.048042 2.330701 18 6 0 0.529608 9.442653 2.312420 19 6 0 1.357726 10.111261 3.179560 20 6 0 2.141007 9.441475 4.067298 21 6 0 2.641612 7.810410 6.510102 22 6 0 2.259315 7.094468 7.629692 23 6 0 1.765543 5.490817 9.380487 24 6 0 1.654978 6.829082 9.751420 25 6 0 1.266451 7.316553 11.080808 26 6 0 1.070484 6.442319 12.152849 27 6 0 0.701262 6.922707 13.394993 28 6 0 0.523252 8.296111 13.582259 29 6 0 0.719688 9.179044 12.516705 30 6 0 1.088482 8.688656 11.278690 31 6 0 0.141666 8.795876 14.864534 32 1 0 4.952244 8.129949 0.460010 33 1 0 4.647776 5.110989 3.294407 34 1 0 1.281007 6.268628 3.235135 35 1 0 -0.185311 9.941275 1.667081 36 1 0 2.660967 8.883476 6.635187 37 1 0 1.585619 4.618595 9.986064 38 1 0 1.211456 5.378270 12.027272 39 1 0 0.551852 6.243779 14.221576 40 1 0 0.581585 10.239928 12.665829 41 1 0 1.242808 9.360572 10.447616 42 1 0 4.763427 8.531813 5.012636 43 1 0 5.075297 6.832087 5.440656 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.047217 0.000000 3 F 5.659342 5.431870 0.000000 4 O 2.787682 4.926843 4.225684 0.000000 5 H 2.760682 4.448074 4.556858 0.964561 0.000000 6 N 6.854540 5.149046 5.403030 4.153471 4.679245 7 N 6.506588 5.189752 3.424512 4.004587 4.627384 8 N 5.341908 5.296631 3.598283 2.868164 3.626225 9 N 2.595714 7.614634 4.745858 4.191340 4.214089 10 N 9.328333 14.554930 11.564739 11.689500 11.572368 11 C 7.256549 5.074438 4.620423 4.568738 5.105757 12 C 5.614807 5.259224 4.833564 3.010015 3.677965 13 C 4.289985 5.763463 2.963247 2.344325 3.189057 14 C 3.325090 4.902439 2.839298 1.409658 1.948159 15 C 4.512550 3.610743 2.359825 2.456462 2.515585 16 C 5.013767 2.341886 3.626484 2.774625 2.483607 17 C 6.301024 1.342844 4.090558 4.157398 3.814000 18 C 7.037136 2.367988 3.630247 5.046519 4.814036 19 C 6.680915 3.600317 2.371265 4.850251 4.806522 20 C 5.529390 4.075037 1.364651 3.751648 3.867892 21 C 2.809333 5.807475 2.868469 2.389997 2.671748 22 C 1.769695 6.640985 4.181845 2.858387 2.949017 23 C 1.690052 8.364487 6.601937 4.428354 4.330533 24 C 2.555302 8.505845 6.069615 4.887230 4.829494 25 C 3.984870 9.724821 7.068443 6.342534 6.261035 26 C 4.674190 10.799398 8.418854 7.288948 7.175981 27 C 6.048752 11.969277 9.429440 8.624457 8.503457 28 C 6.750450 12.172630 9.283164 9.111495 9.006347 29 C 6.299908 11.236366 8.081227 8.380441 8.302896 30 C 4.993987 9.984996 6.883294 7.000250 6.938596 31 C 8.173000 13.478358 10.524962 10.534155 10.421677 32 H 8.281906 5.310183 5.160961 5.578155 6.049694 33 H 5.085792 5.648864 5.461336 2.696952 3.362092 34 H 4.721144 2.551192 4.517277 2.425970 1.986819 35 H 8.016628 2.593563 4.534792 6.083765 5.787701 36 H 3.753036 6.102642 2.208996 3.368145 3.633176 37 H 2.421021 9.124261 7.665421 5.199531 5.056584 38 H 4.384009 10.835759 8.799808 7.132097 7.007869 39 H 6.734829 12.824387 10.452363 9.407460 9.271535 40 H 7.131417 11.590180 8.212784 9.008862 8.943959 41 H 4.942082 9.313937 5.943862 6.566399 6.536907 42 H 4.922906 6.214560 2.327436 3.293059 4.054656 43 H 3.968049 6.627511 3.891376 2.490086 3.436593 6 7 8 9 10 6 N 0.000000 7 N 2.259058 0.000000 8 N 2.184281 1.351394 0.000000 9 N 7.974419 6.879038 6.040327 0.000000 10 N 15.541797 14.286090 13.536721 7.584295 0.000000 11 C 1.357510 1.316787 2.076760 7.940126 15.440285 12 C 1.315764 2.205701 1.345666 6.810283 14.351688 13 C 3.584025 2.421747 1.437812 4.703511 12.133331 14 C 4.255163 3.338894 2.455308 3.765424 11.340038 15 C 4.238832 3.165464 2.849661 4.616955 12.004318 16 C 4.108193 3.689565 3.427785 5.548010 12.853065 17 C 4.707682 4.247417 4.376302 6.592667 13.642739 18 C 5.415633 4.435742 4.862239 6.832543 13.612983 19 C 5.459033 3.961832 4.427996 6.114277 12.849290 20 C 4.904379 3.285439 3.448837 5.019308 12.063578 21 C 5.695825 4.534769 3.753685 2.374247 9.904368 22 C 6.711128 5.799140 4.863012 1.335828 8.877641 23 C 8.500434 7.970001 6.862314 2.299885 7.750568 24 C 8.871258 7.989276 7.030801 1.340654 6.842227 25 C 10.288749 9.284822 8.388582 2.432668 5.374177 26 C 11.309810 10.463000 9.482715 3.708864 4.818763 27 C 12.620546 11.673682 10.743524 4.846349 3.499141 28 C 13.000286 11.836959 11.030983 5.046268 2.586864 29 C 12.128731 10.814382 10.111323 4.202630 3.503085 30 C 10.761161 9.499707 8.763778 2.821339 4.821474 31 C 14.401256 13.182317 12.410043 6.442507 1.158718 32 H 2.145581 2.092183 3.114969 8.855551 16.307117 33 H 2.144345 3.227579 2.127810 6.642721 14.104941 34 H 3.952385 4.091136 3.570742 5.754521 13.085390 35 H 6.226162 5.333014 5.869398 7.741117 14.257553 36 H 6.175032 4.658856 4.145577 2.549081 9.697424 37 H 9.241417 8.880266 7.717136 3.332180 7.687863 38 H 11.177333 10.536506 9.463400 4.063948 5.616822 39 H 13.433195 12.585792 11.605098 5.807129 3.477492 40 H 12.606009 11.144353 10.552075 4.838511 3.483958 41 H 10.139817 8.737317 8.109686 2.454473 5.639452 42 H 4.200672 2.486263 2.045090 4.782474 11.975737 43 H 4.004791 3.236583 2.078591 4.666571 11.941978 11 12 13 14 15 11 C 0.000000 12 C 2.084437 0.000000 13 C 3.453467 2.515639 0.000000 14 C 4.237725 3.203301 1.543477 0.000000 15 C 3.952157 3.586315 2.540896 1.563297 0.000000 16 C 4.043191 3.696033 3.549630 2.561537 1.394291 17 C 4.429581 4.636978 4.679309 3.828358 2.392036 18 C 4.796920 5.408645 5.066556 4.355362 2.792459 19 C 4.665253 5.283158 4.387390 3.831263 2.395129 20 C 4.234389 4.445842 3.129584 2.573405 1.390431 21 C 5.580305 4.613976 2.510586 1.468524 2.417333 22 C 6.775532 5.533682 3.598684 2.560042 3.594719 23 C 8.821789 7.250449 5.670168 4.725814 5.816284 24 C 8.984307 7.651591 5.716977 4.780739 5.730664 25 C 10.335761 9.075545 7.033604 6.144004 6.998175 26 C 11.465519 10.062607 8.149815 7.277710 8.207150 27 C 12.719176 11.380228 9.382345 8.532076 9.396710 28 C 12.955133 11.800453 9.640576 8.811602 9.543921 29 C 11.972259 10.977201 8.722392 7.906700 8.531825 30 C 10.635150 9.606955 7.384529 6.537287 7.205947 31 C 14.322460 13.207097 11.011211 10.203709 10.894792 32 H 1.077018 3.123504 4.436190 5.183914 4.688830 33 H 3.141129 1.076057 2.845640 3.322474 4.000132 34 H 4.243373 3.474788 3.778440 2.786214 2.171969 35 H 5.570903 6.356617 6.137605 5.433727 3.870479 36 H 5.826135 5.203383 2.912031 2.183832 2.662874 37 H 9.667260 7.985402 6.581301 5.669855 6.774183 38 H 11.459785 9.910493 8.188053 7.323571 8.346726 39 H 13.599623 12.175461 10.260493 9.418778 10.327987 40 H 12.341206 11.502248 9.172478 8.397351 8.899919 41 H 9.906448 9.041962 6.746758 5.922045 6.466736 42 H 3.735410 3.332568 1.083584 2.172291 2.846590 43 H 4.123334 2.791413 1.088527 2.146697 3.470712 16 17 18 19 20 16 C 0.000000 17 C 1.383217 0.000000 18 C 2.426819 1.395005 0.000000 19 C 2.766458 2.370251 1.372861 0.000000 20 C 2.396520 2.732306 2.382478 1.360228 0.000000 21 C 3.540175 4.676339 4.974465 4.246738 2.979643 22 C 4.472483 5.646717 6.064589 5.451383 4.267680 23 C 6.403286 7.595965 8.191587 7.743792 6.631640 24 C 6.511707 7.599855 7.964667 7.351897 6.274557 25 C 7.810359 8.809219 9.052506 8.381435 7.380344 26 C 8.930992 9.965756 10.301873 9.698637 8.690058 27 C 10.150496 11.122305 11.366750 10.721609 9.768468 28 C 10.383728 11.254345 11.328013 10.592794 9.719233 29 C 9.443204 10.249888 10.209459 9.405232 8.572135 30 C 8.122266 8.986603 9.015256 8.227527 7.326576 31 C 11.740570 12.563001 12.574752 11.821492 10.999749 32 H 4.681333 4.777194 4.971350 4.923628 4.757697 33 H 4.033242 5.127072 6.056972 5.986680 5.063039 34 H 1.079101 2.123215 3.389754 3.843801 3.391025 35 H 3.388375 2.139210 1.084526 2.167361 3.379733 36 H 3.944283 4.863321 4.851977 3.891947 2.678764 37 H 7.254622 8.451219 9.125322 8.749275 7.655092 38 H 8.975681 10.078644 10.552841 10.035168 8.985259 39 H 11.031275 12.026983 12.331313 11.727445 10.763831 40 H 9.856133 10.565029 10.384191 9.518837 8.775196 41 H 7.454309 8.250876 8.166812 7.307625 6.443739 42 H 4.061335 5.011804 5.103530 4.177753 2.932275 43 H 4.392451 5.618052 6.104441 5.448474 4.159938 21 22 23 24 25 21 C 0.000000 22 C 1.382826 0.000000 23 C 3.793036 2.425034 0.000000 24 C 3.527406 2.222022 1.393115 0.000000 25 C 4.798575 3.597958 2.544307 1.468283 0.000000 26 C 6.015041 4.722030 3.012384 2.501616 1.397126 27 C 7.207961 5.974590 4.393093 3.767488 2.414540 28 C 7.398565 6.315926 5.202678 4.255386 2.787317 29 C 6.453389 5.531618 4.953049 3.747518 2.414461 30 C 5.091460 4.150599 3.779915 2.472142 1.397675 31 C 8.775957 7.728012 6.605692 5.683514 4.215462 32 H 6.484191 7.728417 9.833361 9.944572 11.271559 33 H 4.653199 5.332319 6.744768 7.321317 8.770742 34 H 3.867007 4.577252 6.213301 6.551025 7.915362 35 H 5.998911 7.045086 9.116416 8.856012 9.880033 36 H 1.080505 2.085884 4.455175 3.865676 4.915635 37 H 4.835817 3.483720 1.076972 2.223988 2.929047 38 H 6.196759 4.835499 2.706502 2.735155 2.157721 39 H 8.141761 6.862364 5.047390 4.641311 3.394984 40 H 6.931035 6.170200 5.894852 4.613006 3.395210 41 H 4.456868 3.756223 4.048089 2.657633 2.139977 42 H 2.695353 3.896861 6.108444 5.917586 7.108334 43 H 2.832605 3.576378 5.317494 5.502842 6.823000 26 27 28 29 30 26 C 0.000000 27 C 1.382035 0.000000 28 C 2.404001 1.397495 0.000000 29 C 2.783004 2.421319 1.397700 0.000000 30 C 2.410499 2.783389 2.404165 1.381727 0.000000 31 C 3.708796 2.445703 1.428146 2.448107 3.710288 32 H 12.435379 13.669019 13.850524 12.821039 11.501506 33 H 9.645799 10.994505 11.532415 10.818027 9.445477 34 H 8.921890 10.197384 10.571087 9.743364 8.401927 35 H 11.125244 12.142557 12.049071 10.913953 9.776228 36 H 6.239670 7.306165 7.292232 6.200660 4.906402 37 H 2.878592 4.208542 5.252178 5.286935 4.299235 38 H 1.080668 2.125146 3.377189 3.863582 3.396197 39 H 2.141969 1.080049 2.149792 3.398608 3.863415 40 H 3.863159 3.398522 2.149807 1.080178 2.141855 41 H 3.384334 3.863093 3.387746 2.141900 1.079801 42 H 8.305809 9.452742 9.564157 8.548788 7.265897 43 H 7.825853 9.078099 9.441938 8.634234 7.309185 31 32 33 34 35 31 C 0.000000 32 H 15.201166 0.000000 33 H 12.951882 4.152184 0.000000 34 H 11.955251 4.964254 3.560726 0.000000 35 H 13.251099 5.579641 7.024143 4.254083 0.000000 36 H 8.606783 6.629522 5.416629 4.505782 5.822569 37 H 6.582868 10.696237 7.375468 6.956324 10.033574 38 H 4.568867 12.464621 9.388432 8.837378 11.406381 39 H 2.663615 14.570580 11.724454 11.010640 13.108403 40 H 2.667043 13.135322 11.430812 10.256628 11.029496 41 H 4.586999 10.725047 8.990059 7.847386 8.914850 42 H 10.885325 4.574227 3.829847 4.517606 6.137535 43 H 10.816962 5.148439 2.784122 4.424753 7.181986 36 37 38 39 40 36 H 0.000000 37 H 5.529373 0.000000 38 H 6.592581 2.209895 0.000000 39 H 8.304798 4.652899 2.449318 0.000000 40 H 6.521690 6.307821 4.943704 4.288407 0.000000 41 H 4.095536 4.776704 4.284276 4.943136 2.476075 42 H 2.678932 7.081436 8.471508 10.381573 8.886890 43 H 3.385866 6.143137 7.773439 9.895061 9.165694 41 42 43 41 H 0.000000 42 H 6.528447 0.000000 43 H 6.793443 1.780319 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3366378 0.0584630 0.0557306 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.4822053392 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.4469593595 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-47478.chk" B after Tr= 0.000008 -0.000004 0.000002 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3187. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3180 1049. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 217. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3191 999. Error on total polarization charges = 0.00602 SCF Done: E(RPW6B95D3) = -1756.79213802 A.U. after 2 cycles NFock= 2 Conv=0.56D-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 -0.000000582 -0.000000061 -0.000000122 2 9 -0.000000977 0.000001114 0.000000393 3 9 0.000000540 -0.000000067 0.000000111 4 8 -0.000000857 -0.000000069 -0.000000229 5 1 -0.000000901 0.000000223 -0.000000089 6 7 -0.000001315 -0.000000482 -0.000000561 7 7 -0.000000517 -0.000000540 -0.000000402 8 7 -0.000000687 -0.000000540 -0.000000449 9 7 0.000000362 -0.000000137 0.000000021 10 7 0.000002034 0.000000117 0.000000471 11 6 -0.000000940 -0.000000484 -0.000000436 12 6 -0.000001204 -0.000000546 -0.000000535 13 6 -0.000000378 -0.000000593 -0.000000388 14 6 -0.000000397 -0.000000130 -0.000000071 15 6 -0.000000230 0.000000055 0.000000129 16 6 -0.000000731 0.000000502 0.000000073 17 6 -0.000000646 0.000000869 0.000000289 18 6 -0.000000238 0.000000677 0.000000350 19 6 0.000000106 0.000000794 0.000000234 20 6 0.000000096 0.000000101 0.000000122 21 6 -0.000000028 -0.000000158 0.000000003 22 6 -0.000000030 -0.000000023 -0.000000047 23 6 -0.000000243 -0.000000057 -0.000000104 24 6 0.000000256 0.000000050 -0.000000045 25 6 0.000000611 -0.000000013 0.000000154 26 6 0.000000528 -0.000000004 0.000000089 27 6 0.000000897 -0.000000045 0.000000185 28 6 0.000001358 0.000000045 0.000000286 29 6 0.000001452 0.000000116 0.000000294 30 6 0.000001088 0.000000029 0.000000233 31 6 0.000001685 0.000000151 0.000000540 32 1 -0.000000912 -0.000000445 -0.000000436 33 1 -0.000001395 -0.000000551 -0.000000582 34 1 -0.000001031 0.000000526 0.000000069 35 1 -0.000000127 0.000001109 0.000000557 36 1 0.000000367 -0.000000171 -0.000000010 37 1 -0.000000420 -0.000000001 -0.000000118 38 1 0.000000166 -0.000000025 0.000000018 39 1 0.000000810 0.000000024 0.000000191 40 1 0.000001796 0.000000117 0.000000456 41 1 0.000001144 0.000000043 0.000000287 42 1 -0.000000019 -0.000000701 -0.000000379 43 1 -0.000000493 -0.000000818 -0.000000551 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002034 RMS 0.000000594 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000219 RMS 0.000000031 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 Trust test= 0.00D+00 RLast= 1.75D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 0 0 0 0 0 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00118 0.00374 0.00562 0.00670 0.01092 Eigenvalues --- 0.01192 0.01448 0.01524 0.01620 0.01842 Eigenvalues --- 0.01854 0.01887 0.01987 0.02093 0.02122 Eigenvalues --- 0.02124 0.02156 0.02182 0.02189 0.02216 Eigenvalues --- 0.02229 0.02235 0.02254 0.02260 0.02309 Eigenvalues --- 0.02316 0.02379 0.02430 0.02508 0.02523 Eigenvalues --- 0.02589 0.03442 0.04340 0.05220 0.05444 Eigenvalues --- 0.05612 0.06220 0.06337 0.07063 0.07480 Eigenvalues --- 0.08066 0.08121 0.09301 0.12795 0.13340 Eigenvalues --- 0.15384 0.15740 0.15838 0.15917 0.15987 Eigenvalues --- 0.16002 0.16007 0.16011 0.16043 0.16127 Eigenvalues --- 0.16250 0.16658 0.19948 0.21680 0.22053 Eigenvalues --- 0.22840 0.23067 0.23343 0.23425 0.23656 Eigenvalues --- 0.23944 0.24360 0.24790 0.24909 0.24939 Eigenvalues --- 0.25208 0.25849 0.25875 0.26305 0.26692 Eigenvalues --- 0.27597 0.31336 0.33003 0.34352 0.34673 Eigenvalues --- 0.34937 0.35396 0.35500 0.35800 0.35862 Eigenvalues --- 0.35884 0.35951 0.35999 0.36098 0.36286 Eigenvalues --- 0.36454 0.36566 0.37041 0.38380 0.39857 Eigenvalues --- 0.40607 0.41202 0.41747 0.42306 0.43012 Eigenvalues --- 0.43751 0.44637 0.45067 0.46122 0.46270 Eigenvalues --- 0.46810 0.47257 0.47452 0.47828 0.49460 Eigenvalues --- 0.49959 0.51695 0.52344 0.52817 0.53536 Eigenvalues --- 0.53623 0.54434 0.54755 0.56347 0.57064 Eigenvalues --- 0.60987 0.67491 1.28703 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 228 227 226 225 224 223 222 221 220 219 RFO step: Lambda=-8.46405338D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.17850229D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002048 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34424 -0.00000 0.00000 0.00000 0.00000 3.34424 R2 3.19374 -0.00000 0.00000 -0.00000 -0.00000 3.19374 R3 2.53761 -0.00000 0.00000 0.00000 0.00000 2.53761 R4 2.57882 0.00000 0.00000 0.00000 0.00000 2.57882 R5 1.82276 -0.00000 0.00000 -0.00000 -0.00000 1.82276 R6 2.66387 -0.00000 0.00000 0.00000 0.00000 2.66387 R7 2.56532 0.00000 0.00000 -0.00000 -0.00000 2.56532 R8 2.48643 0.00000 0.00000 0.00000 0.00000 2.48643 R9 2.55376 -0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48837 -0.00000 0.00000 0.00000 0.00000 2.48837 R11 2.54294 0.00000 0.00000 0.00000 0.00000 2.54294 R12 2.71707 0.00000 0.00000 -0.00000 -0.00000 2.71707 R13 2.52435 -0.00000 0.00000 0.00000 0.00000 2.52435 R14 2.53347 -0.00000 0.00000 -0.00000 -0.00000 2.53347 R15 2.18966 -0.00000 0.00000 -0.00000 -0.00000 2.18966 R16 2.03527 0.00000 0.00000 -0.00000 -0.00000 2.03527 R17 2.03345 0.00000 0.00000 0.00000 0.00000 2.03345 R18 2.91675 -0.00000 0.00000 0.00000 0.00000 2.91675 R19 2.04768 -0.00000 0.00000 -0.00000 -0.00000 2.04768 R20 2.05702 -0.00000 0.00000 -0.00000 -0.00000 2.05702 R21 2.95420 -0.00000 0.00000 -0.00000 -0.00000 2.95420 R22 2.77511 -0.00000 0.00000 0.00000 0.00000 2.77511 R23 2.63483 0.00000 0.00000 0.00000 0.00000 2.63483 R24 2.62753 0.00000 0.00000 0.00000 0.00000 2.62753 R25 2.61390 0.00000 0.00000 0.00000 0.00000 2.61390 R26 2.03921 0.00000 0.00000 0.00000 0.00000 2.03921 R27 2.63618 -0.00000 0.00000 -0.00000 -0.00000 2.63618 R28 2.59433 0.00000 0.00000 0.00000 0.00000 2.59433 R29 2.04946 -0.00000 0.00000 -0.00000 -0.00000 2.04946 R30 2.57046 0.00000 0.00000 0.00000 0.00000 2.57046 R31 2.61316 -0.00000 0.00000 -0.00000 -0.00000 2.61316 R32 2.04186 -0.00000 0.00000 -0.00000 -0.00000 2.04186 R33 2.63261 -0.00000 0.00000 0.00000 0.00000 2.63261 R34 2.03518 -0.00000 0.00000 -0.00000 -0.00000 2.03518 R35 2.77465 -0.00000 0.00000 -0.00000 -0.00000 2.77465 R36 2.64018 -0.00000 0.00000 -0.00000 -0.00000 2.64018 R37 2.64122 -0.00000 0.00000 -0.00000 -0.00000 2.64122 R38 2.61167 -0.00000 0.00000 0.00000 0.00000 2.61167 R39 2.04217 -0.00000 0.00000 0.00000 0.00000 2.04217 R40 2.64088 0.00000 0.00000 0.00000 0.00000 2.64088 R41 2.04100 0.00000 0.00000 -0.00000 -0.00000 2.04100 R42 2.64127 0.00000 0.00000 0.00000 0.00000 2.64127 R43 2.69881 0.00000 0.00000 0.00000 0.00000 2.69881 R44 2.61109 0.00000 0.00000 0.00000 0.00000 2.61109 R45 2.04124 0.00000 0.00000 0.00000 0.00000 2.04124 R46 2.04053 -0.00000 0.00000 -0.00000 -0.00000 2.04053 A1 1.55286 -0.00000 0.00000 -0.00000 -0.00000 1.55286 A2 1.89948 0.00000 0.00000 -0.00000 -0.00000 1.89948 A3 1.78828 -0.00000 0.00000 -0.00000 -0.00000 1.78828 A4 1.78391 0.00000 0.00000 -0.00000 -0.00000 1.78391 A5 1.91521 -0.00000 0.00000 0.00000 0.00000 1.91521 A6 2.10281 0.00000 0.00000 0.00000 0.00000 2.10281 A7 2.25650 -0.00000 0.00000 -0.00000 -0.00000 2.25650 A8 1.95894 -0.00000 0.00000 -0.00000 -0.00000 1.95894 A9 2.01197 0.00000 0.00000 0.00000 0.00000 2.01197 A10 2.15007 -0.00000 0.00000 0.00000 0.00000 2.15007 A11 2.12112 -0.00000 0.00000 -0.00000 -0.00000 2.12112 A12 1.92524 -0.00000 0.00000 -0.00000 -0.00000 1.92524 A13 2.21875 -0.00000 0.00000 -0.00000 -0.00000 2.21875 A14 2.13919 0.00000 0.00000 0.00000 0.00000 2.13919 A15 1.93450 -0.00000 0.00000 -0.00000 -0.00000 1.93450 A16 1.87756 0.00000 0.00000 0.00000 0.00000 1.87756 A17 1.91910 -0.00000 0.00000 0.00000 0.00000 1.91910 A18 1.92570 0.00000 0.00000 -0.00000 -0.00000 1.92570 A19 1.88581 -0.00000 0.00000 -0.00000 -0.00000 1.88581 A20 1.92151 -0.00000 0.00000 0.00000 0.00000 1.92151 A21 1.83263 -0.00000 0.00000 -0.00000 -0.00000 1.83263 A22 1.94308 0.00000 0.00000 -0.00000 -0.00000 1.94308 A23 1.95931 0.00000 0.00000 -0.00000 -0.00000 1.95931 A24 1.91532 -0.00000 0.00000 -0.00000 -0.00000 1.91532 A25 1.97051 0.00000 0.00000 -0.00000 -0.00000 1.97051 A26 1.84494 -0.00000 0.00000 0.00000 0.00000 1.84495 A27 2.09276 0.00000 0.00000 0.00000 0.00000 2.09276 A28 2.11351 0.00000 0.00000 0.00000 0.00000 2.11351 A29 2.07288 -0.00000 0.00000 -0.00000 -0.00000 2.07288 A30 2.07531 0.00000 0.00000 -0.00000 -0.00000 2.07531 A31 2.13493 -0.00000 0.00000 -0.00000 -0.00000 2.13493 A32 2.07045 0.00000 0.00000 0.00000 0.00000 2.07045 A33 2.06678 -0.00000 0.00000 -0.00000 -0.00000 2.06678 A34 2.08972 -0.00000 0.00000 -0.00000 -0.00000 2.08972 A35 2.12474 0.00000 0.00000 0.00000 0.00000 2.12474 A36 2.05626 0.00000 0.00000 0.00000 0.00000 2.05626 A37 2.07205 -0.00000 0.00000 -0.00000 -0.00000 2.07205 A38 2.15264 -0.00000 0.00000 -0.00000 -0.00000 2.15264 A39 2.11738 -0.00000 0.00000 -0.00000 -0.00000 2.11738 A40 2.05698 -0.00000 0.00000 -0.00000 -0.00000 2.05698 A41 2.11133 -0.00000 0.00000 -0.00000 -0.00000 2.11133 A42 2.11337 0.00000 0.00000 0.00000 0.00000 2.11337 A43 2.22921 0.00000 0.00000 0.00000 0.00000 2.22921 A44 2.04357 -0.00000 0.00000 -0.00000 -0.00000 2.04357 A45 2.01020 0.00000 0.00000 0.00000 0.00000 2.01020 A46 1.96628 0.00000 0.00000 0.00000 0.00000 1.96628 A47 2.19193 0.00000 0.00000 0.00000 0.00000 2.19193 A48 2.12377 -0.00000 0.00000 -0.00000 -0.00000 2.12377 A49 1.94758 -0.00000 0.00000 -0.00000 -0.00000 1.94758 A50 2.10236 0.00000 0.00000 0.00000 0.00000 2.10236 A51 2.23321 -0.00000 0.00000 -0.00000 -0.00000 2.23321 A52 1.99908 0.00000 0.00000 0.00000 0.00000 1.99908 A53 2.09328 0.00000 0.00000 0.00000 0.00000 2.09328 A54 2.19076 -0.00000 0.00000 -0.00000 -0.00000 2.19076 A55 2.12246 -0.00000 0.00000 -0.00000 -0.00000 2.12246 A56 2.08037 -0.00000 0.00000 0.00000 0.00000 2.08037 A57 2.08036 0.00000 0.00000 0.00000 0.00000 2.08036 A58 2.10554 0.00000 0.00000 -0.00000 -0.00000 2.10554 A59 2.10442 -0.00000 0.00000 -0.00000 -0.00000 2.10441 A60 2.07321 -0.00000 0.00000 0.00000 0.00000 2.07321 A61 2.08986 -0.00000 0.00000 -0.00000 -0.00000 2.08986 A62 2.10170 0.00000 0.00000 0.00000 0.00000 2.10170 A63 2.09162 -0.00000 0.00000 -0.00000 -0.00000 2.09162 A64 2.09527 -0.00000 0.00000 0.00000 0.00000 2.09527 A65 2.09238 0.00000 0.00000 -0.00000 -0.00000 2.09238 A66 2.09554 0.00000 0.00000 -0.00000 -0.00000 2.09554 A67 2.09022 -0.00000 0.00000 -0.00000 -0.00000 2.09022 A68 2.09117 -0.00000 0.00000 -0.00000 -0.00000 2.09117 A69 2.10179 0.00000 0.00000 0.00000 0.00000 2.10179 A70 2.10512 0.00000 0.00000 -0.00000 -0.00000 2.10512 A71 2.07568 0.00000 0.00000 0.00000 0.00000 2.07568 A72 2.10239 -0.00000 0.00000 0.00000 0.00000 2.10239 A73 3.14039 -0.00000 0.00000 -0.00000 -0.00000 3.14039 A74 3.14133 0.00000 0.00000 -0.00000 -0.00000 3.14133 D1 -0.00331 -0.00000 0.00000 -0.00000 -0.00000 -0.00331 D2 3.08612 -0.00000 0.00000 -0.00000 -0.00000 3.08612 D3 -0.00231 0.00000 0.00000 -0.00000 -0.00000 -0.00231 D4 3.13036 0.00000 0.00000 -0.00000 -0.00000 3.13036 D5 -2.86312 0.00000 0.00000 0.00000 0.00000 -2.86311 D6 -0.79163 0.00000 0.00000 0.00000 0.00000 -0.79163 D7 1.27285 0.00000 0.00000 0.00000 0.00000 1.27286 D8 0.00408 0.00000 0.00000 0.00000 0.00000 0.00409 D9 3.13865 0.00000 0.00000 0.00000 0.00000 3.13865 D10 -0.01312 -0.00000 0.00000 -0.00000 -0.00000 -0.01312 D11 3.13016 -0.00000 0.00000 -0.00000 -0.00000 3.13016 D12 -0.01427 -0.00000 0.00000 -0.00000 -0.00000 -0.01427 D13 -3.02741 0.00000 0.00000 -0.00000 -0.00000 -3.02741 D14 0.00631 -0.00000 0.00000 -0.00000 -0.00000 0.00631 D15 -3.12838 0.00000 0.00000 0.00000 0.00000 -3.12838 D16 0.01816 0.00000 0.00000 0.00000 0.00000 0.01816 D17 -3.12503 0.00000 0.00000 -0.00000 -0.00000 -3.12503 D18 3.01664 0.00000 0.00000 0.00000 0.00000 3.01664 D19 -0.12655 0.00000 0.00000 -0.00000 -0.00000 -0.12655 D20 1.74106 0.00000 0.00000 0.00000 0.00000 1.74106 D21 -0.36561 0.00000 0.00000 0.00000 0.00000 -0.36561 D22 -2.45820 0.00000 0.00000 0.00000 0.00000 -2.45820 D23 -1.24411 0.00000 0.00000 0.00000 0.00000 -1.24411 D24 2.93240 0.00000 0.00000 0.00000 0.00000 2.93240 D25 0.83981 0.00000 0.00000 0.00000 0.00000 0.83981 D26 0.00822 0.00000 0.00000 0.00000 0.00000 0.00822 D27 -3.08352 0.00000 0.00000 0.00000 0.00000 -3.08352 D28 -0.01022 -0.00000 0.00000 -0.00000 -0.00000 -0.01022 D29 -3.14069 -0.00000 0.00000 0.00000 0.00000 -3.14069 D30 1.21083 -0.00000 0.00000 -0.00000 -0.00000 1.21083 D31 -0.87924 -0.00000 0.00000 -0.00000 -0.00000 -0.87924 D32 -2.93236 0.00000 0.00000 -0.00000 -0.00000 -2.93236 D33 -2.99446 -0.00000 0.00000 -0.00000 -0.00000 -2.99446 D34 1.19865 0.00000 0.00000 -0.00000 -0.00000 1.19865 D35 -0.85447 0.00000 0.00000 -0.00000 -0.00000 -0.85447 D36 -0.89297 -0.00000 0.00000 -0.00000 -0.00000 -0.89297 D37 -2.98304 0.00000 0.00000 -0.00000 -0.00000 -2.98305 D38 1.24702 0.00000 0.00000 -0.00000 -0.00000 1.24702 D39 -0.07081 0.00000 0.00000 -0.00000 -0.00000 -0.07082 D40 -3.11477 0.00000 0.00000 -0.00000 -0.00000 -3.11477 D41 1.95042 -0.00000 0.00000 -0.00000 -0.00000 1.95042 D42 -1.09354 -0.00000 0.00000 -0.00000 -0.00000 -1.09354 D43 -2.20289 -0.00000 0.00000 -0.00000 -0.00000 -2.20289 D44 1.03634 -0.00000 0.00000 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D63 -3.10264 0.00000 0.00000 -0.00000 -0.00000 -3.10264 D64 0.10828 -0.00000 0.00000 -0.00000 -0.00000 0.10828 D65 0.10687 -0.00000 0.00000 -0.00000 -0.00000 0.10687 D66 -2.96539 -0.00000 0.00000 -0.00000 -0.00000 -2.96539 D67 -0.04617 0.00000 0.00000 0.00000 0.00000 -0.04617 D68 3.02264 0.00000 0.00000 0.00000 0.00000 3.02264 D69 3.03001 0.00000 0.00000 0.00000 0.00000 3.03001 D70 -0.05150 -0.00000 0.00000 -0.00000 -0.00000 -0.05150 D71 0.09394 0.00000 0.00000 -0.00000 -0.00000 0.09394 D72 -3.10423 0.00000 0.00000 -0.00000 -0.00000 -3.10423 D73 -3.07043 0.00000 0.00000 0.00000 0.00000 -3.07043 D74 0.01459 0.00000 0.00000 -0.00000 -0.00000 0.01459 D75 0.00763 -0.00000 0.00000 0.00000 0.00000 0.00763 D76 3.13737 0.00000 0.00000 -0.00000 -0.00000 3.13737 D77 -3.12421 0.00000 0.00000 0.00000 0.00000 -3.12420 D78 0.00554 0.00000 0.00000 0.00000 0.00000 0.00554 D79 -3.06105 0.00000 0.00000 0.00003 0.00003 -3.06101 D80 0.08039 0.00000 0.00000 0.00003 0.00003 0.08043 D81 0.09298 0.00000 0.00000 0.00003 0.00003 0.09301 D82 -3.04877 0.00000 0.00000 0.00003 0.00003 -3.04873 D83 -3.13844 -0.00000 0.00000 0.00000 0.00000 -3.13844 D84 0.01037 0.00000 0.00000 0.00000 0.00000 0.01038 D85 0.00331 -0.00000 0.00000 0.00000 0.00000 0.00331 D86 -3.13107 0.00000 0.00000 0.00000 0.00000 -3.13106 D87 3.13867 -0.00000 0.00000 -0.00000 -0.00000 3.13867 D88 -0.00176 0.00000 0.00000 -0.00000 -0.00000 -0.00176 D89 -0.00307 -0.00000 0.00000 -0.00000 -0.00000 -0.00307 D90 3.13968 0.00000 0.00000 -0.00000 -0.00000 3.13968 D91 -0.00119 0.00000 0.00000 -0.00000 -0.00000 -0.00119 D92 -3.14033 0.00000 0.00000 0.00000 0.00000 -3.14032 D93 3.13330 -0.00000 0.00000 -0.00000 -0.00000 3.13330 D94 -0.00583 -0.00000 0.00000 -0.00000 -0.00000 -0.00583 D95 -0.00119 -0.00000 0.00000 -0.00000 -0.00000 -0.00119 D96 3.14154 -0.00000 0.00000 0.00000 0.00000 3.14154 D97 3.13796 -0.00000 0.00000 -0.00000 -0.00000 3.13796 D98 -0.00250 -0.00000 0.00000 -0.00000 -0.00000 -0.00250 D99 0.00142 -0.00000 0.00000 0.00000 0.00000 0.00142 D100 -3.14100 -0.00000 0.00000 0.00000 0.00000 -3.14100 D101 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D102 -0.00054 -0.00000 0.00000 -0.00000 -0.00000 -0.00054 D103 0.00073 0.00000 0.00000 0.00000 0.00000 0.00073 D104 3.14114 -0.00000 0.00000 0.00000 0.00000 3.14114 D105 -3.14003 0.00000 0.00000 0.00000 0.00000 -3.14003 D106 0.00038 -0.00000 0.00000 0.00000 0.00000 0.00038 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 0.000020 0.000004 NO Predicted change in Energy=-3.458316D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230404 5.330083 7.763594 2 9 0 -0.203573 7.355459 1.467806 3 9 0 3.054949 10.102379 4.835546 4 8 0 2.795728 5.892481 5.092398 5 1 0 1.848566 5.713669 5.056483 6 7 0 4.825370 6.249998 1.486285 7 7 0 4.794787 8.246431 2.543007 8 7 0 4.713260 7.233228 3.433533 9 7 0 1.924304 7.702739 8.770838 10 7 0 -0.168170 9.200031 15.905346 11 6 0 4.864262 7.603924 1.395712 12 6 0 4.719659 6.055139 2.783239 13 6 0 4.478083 7.503256 4.826042 14 6 0 2.992687 7.285278 5.184377 15 6 0 2.086297 8.055946 4.170263 16 6 0 1.291249 7.347108 3.270544 17 6 0 0.557323 8.048055 2.330695 18 6 0 0.529619 9.442665 2.312416 19 6 0 1.357738 10.111270 3.179559 20 6 0 2.141013 9.441479 4.067298 21 6 0 2.641609 7.810410 6.510102 22 6 0 2.259309 7.094468 7.629691 23 6 0 1.765535 5.490818 9.380485 24 6 0 1.654975 6.829083 9.751419 25 6 0 1.266451 7.316554 11.080809 26 6 0 1.070520 6.442322 12.152858 27 6 0 0.701299 6.922709 13.395003 28 6 0 0.523254 8.296109 13.582261 29 6 0 0.719654 9.179040 12.516698 30 6 0 1.088448 8.688653 11.278682 31 6 0 0.141669 8.795874 14.864537 32 1 0 4.952252 8.129940 0.460013 33 1 0 4.647765 5.110981 3.294410 34 1 0 1.281005 6.268636 3.235128 35 1 0 -0.185296 9.941291 1.667075 36 1 0 2.660967 8.883475 6.635187 37 1 0 1.585605 4.618596 9.986062 38 1 0 1.211521 5.378276 12.027287 39 1 0 0.551918 6.243784 14.221593 40 1 0 0.581524 10.239921 12.665816 41 1 0 1.242746 9.360567 10.447602 42 1 0 4.763429 8.531805 5.012639 43 1 0 5.075290 6.832077 5.440659 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.047222 0.000000 3 F 5.659341 5.431870 0.000000 4 O 2.787682 4.926842 4.225684 0.000000 5 H 2.760686 4.448073 4.556857 0.964561 0.000000 6 N 6.854538 5.149044 5.403034 4.153470 4.679243 7 N 6.506587 5.189749 3.424517 4.004587 4.627382 8 N 5.341906 5.296629 3.598286 2.868164 3.626223 9 N 2.595714 7.614639 4.745856 4.191340 4.214092 10 N 9.328332 14.554939 11.564739 11.689500 11.572371 11 C 7.256548 5.074434 4.620427 4.568737 5.105755 12 C 5.614804 5.259222 4.833567 3.010014 3.677963 13 C 4.289983 5.763462 2.963248 2.344325 3.189057 14 C 3.325090 4.902438 2.839298 1.409658 1.948159 15 C 4.512552 3.610743 2.359825 2.456462 2.515584 16 C 5.013770 2.341886 3.626484 2.774625 2.483606 17 C 6.301028 1.342844 4.090558 4.157398 3.813998 18 C 7.037140 2.367988 3.630247 5.046518 4.814035 19 C 6.680918 3.600317 2.371265 4.850252 4.806521 20 C 5.529391 4.075037 1.364651 3.751649 3.867891 21 C 2.809333 5.807476 2.868468 2.389997 2.671750 22 C 1.769695 6.640989 4.181843 2.858387 2.949020 23 C 1.690052 8.364494 6.601936 4.428355 4.330538 24 C 2.555302 8.505852 6.069613 4.887230 4.829498 25 C 3.984870 9.724829 7.068441 6.342534 6.261039 26 C 4.674190 10.799420 8.418850 7.288948 7.175990 27 C 6.048751 11.969298 9.429436 8.624457 8.503465 28 C 6.750449 12.172638 9.283163 9.111495 9.006351 29 C 6.299907 11.236361 8.081228 8.380440 8.302894 30 C 4.993986 9.984989 6.883295 7.000250 6.938593 31 C 8.172999 13.478367 10.524961 10.534155 10.421680 32 H 8.281905 5.310179 5.160966 5.578155 6.049692 33 H 5.085789 5.648862 5.461338 2.696951 3.362090 34 H 4.721148 2.551192 4.517278 2.425970 1.986818 35 H 8.016632 2.593563 4.534793 6.083765 5.787700 36 H 3.753036 6.102643 2.208994 3.368145 3.633177 37 H 2.421021 9.124268 7.665420 5.199532 5.056589 38 H 4.384008 10.835792 8.799802 7.132097 7.007883 39 H 6.734829 12.824417 10.452359 9.407460 9.271546 40 H 7.131416 11.590165 8.212787 9.008862 8.943954 41 H 4.942081 9.313916 5.943866 6.566398 6.536899 42 H 4.922905 6.214558 2.327438 3.293059 4.054656 43 H 3.968046 6.627510 3.891377 2.490086 3.436593 6 7 8 9 10 6 N 0.000000 7 N 2.259058 0.000000 8 N 2.184281 1.351394 0.000000 9 N 7.974418 6.879037 6.040326 0.000000 10 N 15.541796 14.286091 13.536720 7.584295 0.000000 11 C 1.357510 1.316787 2.076760 7.940126 15.440285 12 C 1.315764 2.205701 1.345666 6.810281 14.351686 13 C 3.584025 2.421747 1.437812 4.703509 12.133330 14 C 4.255163 3.338895 2.455308 3.765424 11.340038 15 C 4.238833 3.165464 2.849661 4.616956 12.004321 16 C 4.108192 3.689563 3.427783 5.548014 12.853071 17 C 4.707681 4.247415 4.376301 6.592671 13.642746 18 C 5.415633 4.435741 4.862239 6.832547 13.612991 19 C 5.459035 3.961834 4.427997 6.114280 12.849295 20 C 4.904381 3.285441 3.448839 5.019309 12.063581 21 C 5.695825 4.534769 3.753685 2.374247 9.904369 22 C 6.711127 5.799140 4.863010 1.335828 8.877641 23 C 8.500431 7.969999 6.862311 2.299885 7.750567 24 C 8.871256 7.989274 7.030798 1.340654 6.842227 25 C 10.288748 9.284821 8.388579 2.432669 5.374177 26 C 11.309804 10.462993 9.482706 3.708862 4.818763 27 C 12.620541 11.673676 10.743516 4.846348 3.499142 28 C 13.000285 11.836959 11.030981 5.046268 2.586864 29 C 12.128734 10.814388 10.111328 4.202632 3.503085 30 C 10.761165 9.499713 8.763783 2.821341 4.821474 31 C 14.401255 13.182317 12.410042 6.442507 1.158718 32 H 2.145581 2.092183 3.114969 8.855551 16.307119 33 H 2.144345 3.227579 2.127810 6.642719 14.104938 34 H 3.952382 4.091133 3.570739 5.754525 13.085396 35 H 6.226162 5.333013 5.869398 7.741122 14.257563 36 H 6.175033 4.658858 4.145577 2.549081 9.697426 37 H 9.241415 8.880265 7.717134 3.332180 7.687860 38 H 11.177321 10.536493 9.463384 4.063945 5.616823 39 H 13.433186 12.585783 11.605086 5.807127 3.477492 40 H 12.606015 11.144364 10.552085 4.838513 3.483958 41 H 10.139824 8.737329 8.109698 2.454476 5.639452 42 H 4.200672 2.486263 2.045090 4.782472 11.975736 43 H 4.004790 3.236583 2.078591 4.666568 11.941974 11 12 13 14 15 11 C 0.000000 12 C 2.084437 0.000000 13 C 3.453467 2.515639 0.000000 14 C 4.237725 3.203301 1.543477 0.000000 15 C 3.952157 3.586315 2.540896 1.563297 0.000000 16 C 4.043188 3.696031 3.549629 2.561537 1.394291 17 C 4.429579 4.636977 4.679308 3.828358 2.392036 18 C 4.796920 5.408645 5.066556 4.355362 2.792460 19 C 4.665255 5.283160 4.387391 3.831263 2.395130 20 C 4.234391 4.445843 3.129584 2.573405 1.390431 21 C 5.580305 4.613976 2.510585 1.468524 2.417334 22 C 6.775531 5.533681 3.598682 2.560041 3.594721 23 C 8.821788 7.250446 5.670166 4.725814 5.816286 24 C 8.984306 7.651589 5.716974 4.780739 5.730666 25 C 10.335760 9.075543 7.033602 6.144003 6.998178 26 C 11.465513 10.062598 8.149804 7.277708 8.207156 27 C 12.719171 11.380221 9.382336 8.532074 9.396716 28 C 12.955132 11.800451 9.640574 8.811602 9.543924 29 C 11.972263 10.977204 8.722398 7.906702 8.531824 30 C 10.635155 9.606958 7.384535 6.537289 7.205945 31 C 14.322460 13.207095 11.011209 10.203710 10.894795 32 H 1.077018 3.123504 4.436190 5.183914 4.688830 33 H 3.141129 1.076057 2.845640 3.322473 4.000132 34 H 4.243369 3.474785 3.778439 2.786214 2.171969 35 H 5.570902 6.356617 6.137604 5.433727 3.870479 36 H 5.826136 5.203383 2.912031 2.183831 2.662874 37 H 9.667259 7.985400 6.581299 5.669855 6.774186 38 H 11.459774 9.910479 8.188034 7.323567 8.346735 39 H 13.599615 12.175451 10.260479 9.418776 10.327996 40 H 12.341214 11.502255 9.172490 8.397353 8.899916 41 H 9.906457 9.041971 6.746774 5.922048 6.466730 42 H 3.735410 3.332568 1.083584 2.172291 2.846589 43 H 4.123334 2.791413 1.088527 2.146697 3.470712 16 17 18 19 20 16 C 0.000000 17 C 1.383217 0.000000 18 C 2.426819 1.395005 0.000000 19 C 2.766458 2.370251 1.372862 0.000000 20 C 2.396520 2.732306 2.382478 1.360228 0.000000 21 C 3.540177 4.676340 4.974467 4.246739 2.979643 22 C 4.472486 5.646720 6.064591 5.451385 4.267681 23 C 6.403291 7.595971 8.191592 7.743795 6.631641 24 C 6.511711 7.599860 7.964672 7.351901 6.274558 25 C 7.810364 8.809225 9.052512 8.381439 7.380345 26 C 8.931006 9.965773 10.301890 9.698648 8.690062 27 C 10.150508 11.122322 11.366767 10.721619 9.768473 28 C 10.383734 11.254352 11.328020 10.592798 9.719235 29 C 9.443201 10.249884 10.209455 9.405230 8.572134 30 C 8.122262 8.986597 9.015251 8.227524 7.326575 31 C 11.740576 12.563009 12.574759 11.821497 10.999752 32 H 4.681331 4.777192 4.971350 4.923630 4.757700 33 H 4.033241 5.127071 6.056973 5.986681 5.063040 34 H 1.079101 2.123215 3.389754 3.843801 3.391025 35 H 3.388375 2.139210 1.084526 2.167361 3.379733 36 H 3.944284 4.863322 4.851977 3.891947 2.678764 37 H 7.254626 8.451225 9.125327 8.749278 7.655093 38 H 8.975701 10.078670 10.552865 10.035183 8.985266 39 H 11.031292 12.027006 12.331336 11.727460 10.763837 40 H 9.856125 10.565017 10.384180 9.518830 8.775194 41 H 7.454296 8.250859 8.166795 7.307614 6.443734 42 H 4.061334 5.011802 5.103529 4.177753 2.932276 43 H 4.392451 5.618052 6.104441 5.448475 4.159938 21 22 23 24 25 21 C 0.000000 22 C 1.382825 0.000000 23 C 3.793035 2.425034 0.000000 24 C 3.527405 2.222021 1.393115 0.000000 25 C 4.798575 3.597958 2.544307 1.468283 0.000000 26 C 6.015038 4.722029 3.012384 2.501616 1.397126 27 C 7.207960 5.974589 4.393093 3.767488 2.414540 28 C 7.398566 6.315926 5.202677 4.255386 2.787317 29 C 6.453391 5.531619 4.953048 3.747518 2.414460 30 C 5.091462 4.150600 3.779914 2.472142 1.397675 31 C 8.775957 7.728012 6.605691 5.683514 4.215462 32 H 6.484192 7.728417 9.833360 9.944571 11.271559 33 H 4.653198 5.332317 6.744764 7.321314 8.770738 34 H 3.867009 4.577255 6.213307 6.551031 7.915368 35 H 5.998912 7.045089 9.116422 8.856018 9.880040 36 H 1.080504 2.085884 4.455175 3.865676 4.915635 37 H 4.835817 3.483720 1.076972 2.223988 2.929045 38 H 6.196754 4.835496 2.706503 2.735154 2.157721 39 H 8.141758 6.862363 5.047390 4.641311 3.394984 40 H 6.931038 6.170202 5.894850 4.613006 3.395210 41 H 4.456873 3.756225 4.048087 2.657634 2.139977 42 H 2.695353 3.896860 6.108441 5.917583 7.108332 43 H 2.832605 3.576375 5.317489 5.502837 6.822995 26 27 28 29 30 26 C 0.000000 27 C 1.382035 0.000000 28 C 2.404001 1.397495 0.000000 29 C 2.783004 2.421319 1.397700 0.000000 30 C 2.410499 2.783389 2.404165 1.381727 0.000000 31 C 3.708797 2.445703 1.428147 2.448108 3.710288 32 H 12.435374 13.669015 13.850525 12.821043 11.501511 33 H 9.645790 10.994496 11.532412 10.818029 9.445480 34 H 8.921905 10.197398 10.571092 9.743362 8.401924 35 H 11.125264 12.142577 12.049080 10.913949 9.776222 36 H 6.239667 7.306162 7.292232 6.200663 4.906406 37 H 2.878593 4.208541 5.252175 5.286931 4.299232 38 H 1.080668 2.125146 3.377189 3.863582 3.396197 39 H 2.141969 1.080049 2.149792 3.398608 3.863415 40 H 3.863160 3.398522 2.149807 1.080178 2.141855 41 H 3.384334 3.863093 3.387747 2.141900 1.079801 42 H 8.305796 9.452731 9.564155 8.548797 7.265906 43 H 7.825836 9.078083 9.441934 8.634241 7.309193 31 32 33 34 35 31 C 0.000000 32 H 15.201167 0.000000 33 H 12.951879 4.152184 0.000000 34 H 11.955257 4.964250 3.560724 0.000000 35 H 13.251109 5.579641 7.024143 4.254083 0.000000 36 H 8.606784 6.629523 5.416629 4.505783 5.822570 37 H 6.582866 10.696236 7.375465 6.956330 10.033580 38 H 4.568867 12.464612 9.388417 8.837399 11.406410 39 H 2.663615 14.570574 11.724442 11.010658 13.108431 40 H 2.667043 13.135331 11.430818 10.256620 11.029483 41 H 4.586999 10.725056 8.990067 7.847374 8.914830 42 H 10.885324 4.574227 3.829847 4.517605 6.137534 43 H 10.816958 5.148439 2.784122 4.424752 7.181985 36 37 38 39 40 36 H 0.000000 37 H 5.529372 0.000000 38 H 6.592576 2.209899 0.000000 39 H 8.304795 4.652899 2.449318 0.000000 40 H 6.521695 6.307817 4.943704 4.288407 0.000000 41 H 4.095543 4.776700 4.284276 4.943136 2.476076 42 H 2.678933 7.081434 8.471487 10.381556 8.886907 43 H 3.385866 6.143133 7.773411 9.895039 9.165709 41 42 43 41 H 0.000000 42 H 6.528467 0.000000 43 H 6.793463 1.780319 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3366380 0.0584630 0.0557306 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.4821093713 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.4468633920 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-47478.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= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2461. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2301 1633. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2461. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2813 1300. Error on total polarization charges = 0.00602 SCF Done: E(RPW6B95D3) = -1756.79213802 A.U. after 5 cycles NFock= 5 Conv=0.25D-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 -0.000000571 -0.000000103 -0.000000218 2 9 -0.000001025 0.000001097 0.000000336 3 9 0.000000334 -0.000000250 -0.000000096 4 8 -0.000000845 -0.000000101 -0.000000188 5 1 -0.000000902 0.000000229 -0.000000041 6 7 -0.000001411 -0.000000461 -0.000000499 7 7 -0.000000541 -0.000000529 -0.000000398 8 7 -0.000000718 -0.000000627 -0.000000439 9 7 0.000000329 -0.000000009 0.000000085 10 7 0.000002017 0.000000141 0.000000521 11 6 -0.000000866 -0.000000492 -0.000000481 12 6 -0.000001116 -0.000000515 -0.000000552 13 6 -0.000000397 -0.000000587 -0.000000404 14 6 -0.000000385 -0.000000149 -0.000000255 15 6 -0.000000394 0.000000416 -0.000000023 16 6 -0.000000608 0.000000554 0.000000220 17 6 -0.000000622 0.000000698 0.000000309 18 6 -0.000000145 0.000000987 0.000000430 19 6 0.000000315 0.000000305 0.000000462 20 6 0.000000121 0.000000249 0.000000133 21 6 0.000000027 -0.000000097 -0.000000169 22 6 -0.000000047 -0.000000124 -0.000000002 23 6 -0.000000241 0.000000007 -0.000000052 24 6 0.000000221 -0.000000097 0.000000119 25 6 0.000000618 0.000000016 0.000000103 26 6 0.000000520 0.000000007 0.000000081 27 6 0.000000854 0.000000096 0.000000221 28 6 0.000001349 0.000000082 0.000000313 29 6 0.000001450 0.000000042 0.000000409 30 6 0.000001085 0.000000018 0.000000280 31 6 0.000001749 0.000000060 0.000000339 32 1 -0.000000918 -0.000000444 -0.000000434 33 1 -0.000001385 -0.000000520 -0.000000591 34 1 -0.000001045 0.000000528 0.000000050 35 1 -0.000000181 0.000001109 0.000000526 36 1 0.000000358 -0.000000107 0.000000015 37 1 -0.000000422 -0.000000037 -0.000000105 38 1 0.000000147 -0.000000065 0.000000007 39 1 0.000000793 0.000000009 0.000000176 40 1 0.000001822 0.000000105 0.000000445 41 1 0.000001172 0.000000065 0.000000269 42 1 -0.000000023 -0.000000676 -0.000000368 43 1 -0.000000471 -0.000000827 -0.000000535 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002017 RMS 0.000000595 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000234 RMS 0.000000038 Search for a local minimum. Step number 229 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 229 DE= 0.00D+00 DEPred=-3.46D-12 R=-0.00D+00 Trust test=-0.00D+00 RLast= 6.66D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 0 0 0 0 0 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00118 0.00374 0.00562 0.00670 0.01092 Eigenvalues --- 0.01192 0.01448 0.01524 0.01620 0.01842 Eigenvalues --- 0.01854 0.01887 0.01987 0.02093 0.02122 Eigenvalues --- 0.02124 0.02156 0.02182 0.02189 0.02216 Eigenvalues --- 0.02229 0.02235 0.02254 0.02260 0.02309 Eigenvalues --- 0.02316 0.02379 0.02430 0.02508 0.02523 Eigenvalues --- 0.02589 0.03442 0.04340 0.05220 0.05444 Eigenvalues --- 0.05612 0.06220 0.06337 0.07063 0.07480 Eigenvalues --- 0.08066 0.08121 0.09301 0.12795 0.13340 Eigenvalues --- 0.15384 0.15740 0.15838 0.15917 0.15987 Eigenvalues --- 0.16002 0.16007 0.16011 0.16043 0.16127 Eigenvalues --- 0.16250 0.16658 0.19948 0.21680 0.22053 Eigenvalues --- 0.22840 0.23067 0.23343 0.23425 0.23656 Eigenvalues --- 0.23944 0.24360 0.24790 0.24909 0.24939 Eigenvalues --- 0.25208 0.25849 0.25875 0.26305 0.26692 Eigenvalues --- 0.27597 0.31336 0.33003 0.34352 0.34673 Eigenvalues --- 0.34937 0.35396 0.35500 0.35800 0.35862 Eigenvalues --- 0.35884 0.35951 0.35999 0.36098 0.36286 Eigenvalues --- 0.36454 0.36566 0.37041 0.38380 0.39857 Eigenvalues --- 0.40607 0.41202 0.41747 0.42306 0.43012 Eigenvalues --- 0.43751 0.44637 0.45067 0.46122 0.46270 Eigenvalues --- 0.46810 0.47257 0.47452 0.47828 0.49460 Eigenvalues --- 0.49959 0.51695 0.52344 0.52817 0.53536 Eigenvalues --- 0.53623 0.54434 0.54755 0.56347 0.57064 Eigenvalues --- 0.60987 0.67491 1.28703 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 229 228 227 226 225 224 223 222 221 220 RFO step: Lambda=-1.52518619D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.17850229D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003382 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34424 0.00000 0.00000 -0.00000 -0.00000 3.34424 R2 3.19374 0.00000 0.00000 0.00000 0.00000 3.19374 R3 2.53761 0.00000 0.00000 0.00000 0.00000 2.53761 R4 2.57882 -0.00000 0.00000 -0.00000 -0.00000 2.57882 R5 1.82276 -0.00000 0.00000 -0.00000 -0.00000 1.82276 R6 2.66387 0.00000 0.00000 0.00000 0.00000 2.66387 R7 2.56532 -0.00000 0.00000 0.00000 0.00000 2.56532 R8 2.48643 -0.00000 0.00000 -0.00000 -0.00000 2.48643 R9 2.55376 0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48837 0.00000 0.00000 0.00000 0.00000 2.48837 R11 2.54294 -0.00000 0.00000 -0.00000 -0.00000 2.54294 R12 2.71707 -0.00000 0.00000 0.00000 0.00000 2.71707 R13 2.52435 0.00000 0.00000 -0.00000 -0.00000 2.52435 R14 2.53347 0.00000 0.00000 0.00000 0.00000 2.53347 R15 2.18966 0.00000 0.00000 0.00000 0.00000 2.18966 R16 2.03527 0.00000 0.00000 0.00000 0.00000 2.03527 R17 2.03345 -0.00000 0.00000 -0.00000 -0.00000 2.03345 R18 2.91675 0.00000 0.00000 -0.00000 -0.00000 2.91675 R19 2.04768 0.00000 0.00000 0.00000 0.00000 2.04768 R20 2.05702 0.00000 0.00000 0.00000 0.00000 2.05702 R21 2.95420 -0.00000 0.00000 0.00000 0.00000 2.95420 R22 2.77511 0.00000 0.00000 -0.00000 -0.00000 2.77511 R23 2.63483 -0.00000 0.00000 -0.00000 -0.00000 2.63483 R24 2.62753 -0.00000 0.00000 -0.00000 -0.00000 2.62753 R25 2.61390 0.00000 0.00000 -0.00000 -0.00000 2.61390 R26 2.03921 0.00000 0.00000 0.00000 0.00000 2.03921 R27 2.63618 0.00000 0.00000 0.00000 0.00000 2.63618 R28 2.59433 -0.00000 0.00000 -0.00000 -0.00000 2.59433 R29 2.04946 0.00000 0.00000 0.00000 0.00000 2.04946 R30 2.57046 -0.00000 0.00000 -0.00000 -0.00000 2.57046 R31 2.61316 0.00000 0.00000 0.00000 0.00000 2.61316 R32 2.04186 0.00000 0.00000 0.00000 0.00000 2.04186 R33 2.63261 -0.00000 0.00000 -0.00000 -0.00000 2.63261 R34 2.03518 0.00000 0.00000 0.00000 0.00000 2.03518 R35 2.77465 -0.00000 0.00000 0.00000 0.00000 2.77465 R36 2.64018 -0.00000 0.00000 -0.00000 -0.00000 2.64018 R37 2.64122 -0.00000 0.00000 0.00000 0.00000 2.64122 R38 2.61167 0.00000 0.00000 -0.00000 -0.00000 2.61167 R39 2.04217 0.00000 0.00000 -0.00000 -0.00000 2.04217 R40 2.64088 -0.00000 0.00000 -0.00000 -0.00000 2.64088 R41 2.04100 0.00000 0.00000 0.00000 0.00000 2.04100 R42 2.64127 -0.00000 0.00000 -0.00000 -0.00000 2.64127 R43 2.69881 -0.00000 0.00000 -0.00000 -0.00000 2.69881 R44 2.61109 -0.00000 0.00000 -0.00000 -0.00000 2.61109 R45 2.04124 -0.00000 0.00000 -0.00000 -0.00000 2.04124 R46 2.04053 0.00000 0.00000 -0.00000 -0.00000 2.04053 A1 1.55286 0.00000 0.00000 -0.00000 -0.00000 1.55286 A2 1.89948 -0.00000 0.00000 -0.00000 -0.00000 1.89948 A3 1.78828 0.00000 0.00000 0.00000 0.00000 1.78828 A4 1.78391 0.00000 0.00000 0.00000 0.00000 1.78391 A5 1.91521 -0.00000 0.00000 -0.00000 -0.00000 1.91521 A6 2.10281 -0.00000 0.00000 -0.00000 -0.00000 2.10281 A7 2.25650 0.00000 0.00000 0.00000 0.00000 2.25650 A8 1.95894 -0.00000 0.00000 0.00000 0.00000 1.95894 A9 2.01197 -0.00000 0.00000 -0.00000 -0.00000 2.01197 A10 2.15007 0.00000 0.00000 -0.00000 -0.00000 2.15007 A11 2.12112 0.00000 0.00000 0.00000 0.00000 2.12112 A12 1.92524 0.00000 0.00000 0.00000 0.00000 1.92524 A13 2.21875 0.00000 0.00000 0.00000 0.00000 2.21875 A14 2.13919 -0.00000 0.00000 -0.00000 -0.00000 2.13919 A15 1.93450 0.00000 0.00000 0.00000 0.00000 1.93450 A16 1.87756 -0.00000 0.00000 -0.00000 -0.00000 1.87756 A17 1.91910 -0.00000 0.00000 -0.00000 -0.00000 1.91910 A18 1.92570 -0.00000 0.00000 0.00000 0.00000 1.92570 A19 1.88581 0.00000 0.00000 0.00000 0.00000 1.88581 A20 1.92151 0.00000 0.00000 -0.00000 -0.00000 1.92151 A21 1.83263 0.00000 0.00000 0.00000 0.00000 1.83263 A22 1.94308 0.00000 0.00000 0.00000 0.00000 1.94308 A23 1.95931 -0.00000 0.00000 -0.00000 -0.00000 1.95931 A24 1.91532 -0.00000 0.00000 0.00000 0.00000 1.91532 A25 1.97051 -0.00000 0.00000 0.00000 0.00000 1.97051 A26 1.84495 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 2.01020 A46 1.96628 -0.00000 0.00000 -0.00000 -0.00000 1.96628 A47 2.19193 -0.00000 0.00000 -0.00000 -0.00000 2.19193 A48 2.12377 0.00000 0.00000 0.00000 0.00000 2.12377 A49 1.94758 0.00000 0.00000 0.00000 0.00000 1.94758 A50 2.10236 -0.00000 0.00000 -0.00000 -0.00000 2.10236 A51 2.23321 -0.00000 0.00000 0.00000 0.00000 2.23321 A52 1.99908 -0.00000 0.00000 -0.00000 -0.00000 1.99908 A53 2.09328 -0.00000 0.00000 -0.00000 -0.00000 2.09328 A54 2.19076 0.00000 0.00000 0.00000 0.00000 2.19076 A55 2.12246 0.00000 0.00000 0.00000 0.00000 2.12246 A56 2.08037 0.00000 0.00000 -0.00000 -0.00000 2.08037 A57 2.08036 -0.00000 0.00000 -0.00000 -0.00000 2.08036 A58 2.10554 -0.00000 0.00000 0.00000 0.00000 2.10554 A59 2.10441 0.00000 0.00000 0.00000 0.00000 2.10442 A60 2.07321 0.00000 0.00000 -0.00000 -0.00000 2.07321 A61 2.08986 0.00000 0.00000 0.00000 0.00000 2.08986 A62 2.10170 -0.00000 0.00000 -0.00000 -0.00000 2.10170 A63 2.09162 0.00000 0.00000 0.00000 0.00000 2.09162 A64 2.09527 0.00000 0.00000 -0.00000 -0.00000 2.09527 A65 2.09238 -0.00000 0.00000 0.00000 0.00000 2.09238 A66 2.09554 -0.00000 0.00000 0.00000 0.00000 2.09554 A67 2.09022 0.00000 0.00000 0.00000 0.00000 2.09022 A68 2.09117 0.00000 0.00000 0.00000 0.00000 2.09117 A69 2.10179 -0.00000 0.00000 -0.00000 -0.00000 2.10179 A70 2.10512 0.00000 0.00000 0.00000 0.00000 2.10512 A71 2.07568 0.00000 0.00000 -0.00000 -0.00000 2.07568 A72 2.10239 -0.00000 0.00000 -0.00000 -0.00000 2.10239 A73 3.14039 0.00000 0.00000 0.00000 0.00000 3.14039 A74 3.14133 -0.00000 0.00000 0.00000 0.00000 3.14133 D1 -0.00331 0.00000 0.00000 0.00000 0.00000 -0.00331 D2 3.08612 0.00000 0.00000 0.00000 0.00000 3.08612 D3 -0.00231 -0.00000 0.00000 0.00000 0.00000 -0.00231 D4 3.13036 -0.00000 0.00000 0.00001 0.00001 3.13036 D5 -2.86311 -0.00000 0.00000 -0.00000 -0.00000 -2.86312 D6 -0.79163 -0.00000 0.00000 -0.00000 -0.00000 -0.79163 D7 1.27286 -0.00000 0.00000 -0.00000 -0.00000 1.27285 D8 0.00409 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 -3.10264 D64 0.10828 0.00000 0.00000 0.00000 0.00000 0.10828 D65 0.10687 -0.00000 0.00000 0.00000 0.00000 0.10687 D66 -2.96539 0.00000 0.00000 0.00000 0.00000 -2.96539 D67 -0.04617 -0.00000 0.00000 -0.00000 -0.00000 -0.04617 D68 3.02264 -0.00000 0.00000 -0.00000 -0.00000 3.02264 D69 3.03001 -0.00000 0.00000 -0.00000 -0.00000 3.03001 D70 -0.05150 0.00000 0.00000 0.00000 0.00000 -0.05150 D71 0.09394 -0.00000 0.00000 0.00000 0.00000 0.09394 D72 -3.10423 -0.00000 0.00000 0.00000 0.00000 -3.10423 D73 -3.07043 -0.00000 0.00000 -0.00000 -0.00000 -3.07043 D74 0.01459 -0.00000 0.00000 0.00000 0.00000 0.01459 D75 0.00763 0.00000 0.00000 -0.00000 -0.00000 0.00762 D76 3.13737 -0.00000 0.00000 0.00000 0.00000 3.13737 D77 -3.12420 0.00000 0.00000 -0.00001 -0.00001 -3.12421 D78 0.00554 -0.00000 0.00000 -0.00000 -0.00000 0.00554 D79 -3.06101 -0.00000 0.00000 -0.00005 -0.00005 -3.06107 D80 0.08043 -0.00000 0.00000 -0.00005 -0.00005 0.08037 D81 0.09301 -0.00000 0.00000 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0.00142 D100 -3.14100 0.00000 0.00000 -0.00000 -0.00000 -3.14100 D101 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D102 -0.00054 0.00000 0.00000 0.00000 0.00000 -0.00054 D103 0.00073 -0.00000 0.00000 -0.00000 -0.00000 0.00073 D104 3.14114 0.00000 0.00000 -0.00000 -0.00000 3.14114 D105 -3.14003 -0.00000 0.00000 -0.00000 -0.00000 -3.14003 D106 0.00038 0.00000 0.00000 -0.00000 -0.00000 0.00038 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=-8.994004D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230422 5.330084 7.763597 2 9 0 -0.203582 7.355432 1.467818 3 9 0 3.054936 10.102379 4.835539 4 8 0 2.795744 5.892481 5.092402 5 1 0 1.848583 5.713662 5.056492 6 7 0 4.825374 6.250011 1.486282 7 7 0 4.794780 8.246445 2.543003 8 7 0 4.713262 7.233241 3.433530 9 7 0 1.924306 7.702738 8.770838 10 7 0 -0.168176 9.200035 15.905341 11 6 0 4.864257 7.603938 1.395708 12 6 0 4.719669 6.055152 2.783236 13 6 0 4.478086 7.503268 4.826039 14 6 0 2.992692 7.285280 5.184378 15 6 0 2.086295 8.055940 4.170265 16 6 0 1.291247 7.347094 3.270551 17 6 0 0.557313 8.048034 2.330703 18 6 0 0.529601 9.442644 2.312421 19 6 0 1.357719 10.111256 3.179559 20 6 0 2.141002 9.441473 4.067297 21 6 0 2.641612 7.810411 6.510102 22 6 0 2.259317 7.094469 7.629692 23 6 0 1.765549 5.490817 9.380487 24 6 0 1.654980 6.829082 9.751420 25 6 0 1.266452 7.316553 11.080808 26 6 0 1.070461 6.442317 12.152843 27 6 0 0.701238 6.922706 13.394987 28 6 0 0.523252 8.296111 13.582259 29 6 0 0.719711 9.179046 12.516710 30 6 0 1.088506 8.688658 11.278695 31 6 0 0.141665 8.795877 14.864533 32 1 0 4.952241 8.129954 0.460008 33 1 0 4.647783 5.110994 3.294407 34 1 0 1.281009 6.268622 3.235138 35 1 0 -0.185320 9.941264 1.667082 36 1 0 2.660964 8.883477 6.635186 37 1 0 1.585629 4.618594 9.986065 38 1 0 1.211412 5.378266 12.027261 39 1 0 0.551809 6.243776 14.221565 40 1 0 0.581626 10.239932 12.665839 41 1 0 1.242849 9.360576 10.447626 42 1 0 4.763425 8.531819 5.012634 43 1 0 5.075300 6.832094 5.440655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.047215 0.000000 3 F 5.659342 5.431870 0.000000 4 O 2.787681 4.926843 4.225683 0.000000 5 H 2.760679 4.448075 4.556858 0.964561 0.000000 6 N 6.854540 5.149048 5.403028 4.153472 4.679247 7 N 6.506588 5.189754 3.424510 4.004588 4.627385 8 N 5.341908 5.296632 3.598281 2.868165 3.626226 9 N 2.595714 7.614633 4.745859 4.191339 4.214087 10 N 9.328333 14.554927 11.564740 11.689499 11.572366 11 C 7.256549 5.074440 4.620421 4.568739 5.105759 12 C 5.614807 5.259225 4.833562 3.010016 3.677967 13 C 4.289985 5.763464 2.963246 2.344325 3.189057 14 C 3.325089 4.902439 2.839297 1.409658 1.948159 15 C 4.512549 3.610743 2.359824 2.456462 2.515586 16 C 5.013765 2.341886 3.626484 2.774625 2.483608 17 C 6.301022 1.342844 4.090558 4.157398 3.814001 18 C 7.037135 2.367988 3.630247 5.046519 4.814037 19 C 6.680914 3.600317 2.371265 4.850251 4.806523 20 C 5.529390 4.075037 1.364651 3.751648 3.867892 21 C 2.809333 5.807474 2.868469 2.389997 2.671748 22 C 1.769695 6.640984 4.181845 2.858386 2.949015 23 C 1.690052 8.364484 6.601937 4.428353 4.330530 24 C 2.555302 8.505842 6.069616 4.887230 4.829492 25 C 3.984870 9.724818 7.068443 6.342533 6.261032 26 C 4.674190 10.799385 8.418856 7.288947 7.175975 27 C 6.048752 11.969265 9.429441 8.624456 8.503451 28 C 6.750450 12.172627 9.283164 9.111494 9.006345 29 C 6.299908 11.236372 8.081226 8.380440 8.302897 30 C 4.993987 9.985004 6.883293 7.000250 6.938598 31 C 8.173000 13.478355 10.524962 10.534154 10.421674 32 H 8.281906 5.310186 5.160959 5.578157 6.049696 33 H 5.085793 5.648864 5.461334 2.696953 3.362093 34 H 4.721142 2.551193 4.517277 2.425970 1.986820 35 H 8.016626 2.593563 4.534792 6.083765 5.787702 36 H 3.753036 6.102641 2.208996 3.368145 3.633176 37 H 2.421021 9.124258 7.665421 5.199530 5.056581 38 H 4.384009 10.835739 8.799812 7.132096 7.007860 39 H 6.734830 12.824370 10.452366 9.407459 9.271527 40 H 7.131417 11.590192 8.212781 9.008862 8.943962 41 H 4.942082 9.313953 5.943859 6.566399 6.536913 42 H 4.922906 6.214561 2.327435 3.293059 4.054656 43 H 3.968050 6.627511 3.891375 2.490086 3.436593 6 7 8 9 10 6 N 0.000000 7 N 2.259058 0.000000 8 N 2.184281 1.351394 0.000000 9 N 7.974419 6.879038 6.040328 0.000000 10 N 15.541797 14.286090 13.536721 7.584294 0.000000 11 C 1.357510 1.316787 2.076760 7.940127 15.440284 12 C 1.315764 2.205701 1.345666 6.810283 14.351688 13 C 3.584025 2.421747 1.437812 4.703511 12.133331 14 C 4.255163 3.338895 2.455308 3.765424 11.340037 15 C 4.238832 3.165465 2.849661 4.616954 12.004316 16 C 4.108194 3.689566 3.427785 5.548009 12.853063 17 C 4.707683 4.247418 4.376303 6.592666 13.642736 18 C 5.415633 4.435742 4.862239 6.832542 13.612981 19 C 5.459032 3.961832 4.427995 6.114276 12.849289 20 C 4.904377 3.285438 3.448836 5.019308 12.063577 21 C 5.695825 4.534769 3.753685 2.374247 9.904368 22 C 6.711129 5.799140 4.863012 1.335828 8.877640 23 C 8.500434 7.970001 6.862314 2.299885 7.750568 24 C 8.871258 7.989276 7.030801 1.340654 6.842227 25 C 10.288750 9.284822 8.388582 2.432668 5.374177 26 C 11.309813 10.463004 9.482720 3.708864 4.818763 27 C 12.620549 11.673685 10.743528 4.846349 3.499141 28 C 13.000286 11.836959 11.030983 5.046268 2.586864 29 C 12.128729 10.814378 10.111319 4.202629 3.503085 30 C 10.761159 9.499702 8.763773 2.821338 4.821474 31 C 14.401256 13.182317 12.410043 6.442506 1.158718 32 H 2.145581 2.092183 3.114969 8.855551 16.307117 33 H 2.144345 3.227579 2.127810 6.642722 14.104942 34 H 3.952388 4.091139 3.570744 5.754519 13.085388 35 H 6.226162 5.333015 5.869398 7.741116 14.257550 36 H 6.175032 4.658856 4.145577 2.549082 9.697424 37 H 9.241417 8.880266 7.717136 3.332180 7.687865 38 H 11.177338 10.536514 9.463409 4.063949 5.616822 39 H 13.433199 12.585798 11.605104 5.807129 3.477492 40 H 12.606004 11.144347 10.552068 4.838509 3.483958 41 H 10.139812 8.737309 8.109678 2.454471 5.639452 42 H 4.200672 2.486263 2.045090 4.782474 11.975737 43 H 4.004791 3.236583 2.078591 4.666573 11.941978 11 12 13 14 15 11 C 0.000000 12 C 2.084437 0.000000 13 C 3.453467 2.515640 0.000000 14 C 4.237725 3.203302 1.543477 0.000000 15 C 3.952157 3.586315 2.540896 1.563297 0.000000 16 C 4.043192 3.696034 3.549630 2.561537 1.394291 17 C 4.429582 4.636978 4.679309 3.828358 2.392036 18 C 4.796920 5.408645 5.066556 4.355362 2.792459 19 C 4.665252 5.283158 4.387390 3.831263 2.395129 20 C 4.234388 4.445841 3.129583 2.573405 1.390431 21 C 5.580305 4.613976 2.510586 1.468524 2.417333 22 C 6.775532 5.533683 3.598684 2.560041 3.594719 23 C 8.821790 7.250449 5.670169 4.725813 5.816283 24 C 8.984307 7.651592 5.716977 4.780739 5.730663 25 C 10.335761 9.075546 7.033605 6.144003 6.998174 26 C 11.465523 10.062611 8.149821 7.277710 8.207146 27 C 12.719178 11.380232 9.382351 8.532076 9.396707 28 C 12.955132 11.800453 9.640576 8.811602 9.543920 29 C 11.972256 10.977198 8.722387 7.906699 8.531827 30 C 10.635147 9.606952 7.384523 6.537286 7.205949 31 C 14.322460 13.207098 11.011211 10.203709 10.894791 32 H 1.077018 3.123504 4.436190 5.183914 4.688830 33 H 3.141129 1.076057 2.845640 3.322474 4.000132 34 H 4.243375 3.474790 3.778441 2.786214 2.171969 35 H 5.570904 6.356618 6.137605 5.433727 3.870479 36 H 5.826135 5.203383 2.912031 2.183832 2.662874 37 H 9.667260 7.985402 6.581301 5.669854 6.774182 38 H 11.459791 9.910501 8.188064 7.323572 8.346720 39 H 13.599627 12.175467 10.260501 9.418779 10.327982 40 H 12.341201 11.502243 9.172469 8.397349 8.899923 41 H 9.906442 9.041956 6.746747 5.922043 6.466741 42 H 3.735410 3.332568 1.083584 2.172291 2.846590 43 H 4.123334 2.791413 1.088527 2.146697 3.470712 16 17 18 19 20 16 C 0.000000 17 C 1.383217 0.000000 18 C 2.426819 1.395005 0.000000 19 C 2.766458 2.370251 1.372862 0.000000 20 C 2.396520 2.732306 2.382478 1.360228 0.000000 21 C 3.540175 4.676338 4.974465 4.246738 2.979642 22 C 4.472482 5.646716 6.064588 5.451382 4.267680 23 C 6.403284 7.595963 8.191585 7.743790 6.631639 24 C 6.511705 7.599852 7.964665 7.351896 6.274556 25 C 7.810356 8.809216 9.052504 8.381434 7.380343 26 C 8.930984 9.965746 10.301864 9.698632 8.690055 27 C 10.150489 11.122296 11.366742 10.721604 9.768465 28 C 10.383726 11.254342 11.328011 10.592792 9.719232 29 C 9.443207 10.249893 10.209463 9.405236 8.572136 30 C 8.122270 8.986609 9.015262 8.227531 7.326578 31 C 11.740568 12.562999 12.574750 11.821490 10.999748 32 H 4.681335 4.777196 4.971351 4.923627 4.757696 33 H 4.033242 5.127072 6.056972 5.986679 5.063038 34 H 1.079101 2.123215 3.389754 3.843801 3.391025 35 H 3.388375 2.139210 1.084526 2.167361 3.379733 36 H 3.944282 4.863320 4.851976 3.891946 2.678764 37 H 7.254619 8.451217 9.125320 8.749274 7.655091 38 H 8.975669 10.078628 10.552827 10.035160 8.985256 39 H 11.031264 12.026969 12.331300 11.727438 10.763827 40 H 9.856141 10.565039 10.384201 9.518843 8.775199 41 H 7.454318 8.250889 8.166825 7.307634 6.443744 42 H 4.061336 5.011804 5.103530 4.177753 2.932275 43 H 4.392452 5.618053 6.104441 5.448474 4.159937 21 22 23 24 25 21 C 0.000000 22 C 1.382826 0.000000 23 C 3.793035 2.425034 0.000000 24 C 3.527406 2.222022 1.393115 0.000000 25 C 4.798575 3.597958 2.544308 1.468283 0.000000 26 C 6.015042 4.722031 3.012384 2.501616 1.397126 27 C 7.207962 5.974591 4.393093 3.767489 2.414540 28 C 7.398565 6.315925 5.202678 4.255386 2.787317 29 C 6.453388 5.531617 4.953050 3.747518 2.414461 30 C 5.091458 4.150598 3.779916 2.472142 1.397675 31 C 8.775956 7.728012 6.605693 5.683514 4.215462 32 H 6.484191 7.728417 9.833361 9.944572 11.271559 33 H 4.653199 5.332320 6.744769 7.321318 8.770743 34 H 3.867007 4.577250 6.213298 6.551023 7.915359 35 H 5.998910 7.045085 9.116413 8.856009 9.880030 36 H 1.080505 2.085884 4.455175 3.865677 4.915636 37 H 4.835816 3.483720 1.076972 2.223988 2.929048 38 H 6.196761 4.835501 2.706501 2.735155 2.157721 39 H 8.141762 6.862365 5.047390 4.641311 3.394985 40 H 6.931033 6.170199 5.894853 4.613006 3.395210 41 H 4.456865 3.756221 4.048090 2.657633 2.139977 42 H 2.695353 3.896861 6.108444 5.917587 7.108335 43 H 2.832606 3.576378 5.317495 5.502844 6.823002 26 27 28 29 30 26 C 0.000000 27 C 1.382035 0.000000 28 C 2.404001 1.397495 0.000000 29 C 2.783004 2.421319 1.397700 0.000000 30 C 2.410499 2.783389 2.404165 1.381727 0.000000 31 C 3.708796 2.445703 1.428146 2.448107 3.710288 32 H 12.435382 13.669021 13.850524 12.821036 11.501504 33 H 9.645804 10.994509 11.532416 10.818025 9.445475 34 H 8.921881 10.197376 10.571084 9.743367 8.401931 35 H 11.125233 12.142546 12.049068 10.913958 9.776235 36 H 6.239672 7.306166 7.292231 6.200658 4.906400 37 H 2.878592 4.208542 5.252179 5.286937 4.299237 38 H 1.080668 2.125146 3.377189 3.863581 3.396197 39 H 2.141969 1.080049 2.149792 3.398608 3.863415 40 H 3.863159 3.398522 2.149807 1.080178 2.141855 41 H 3.384334 3.863093 3.387746 2.141899 1.079801 42 H 8.305816 9.452748 9.564157 8.548782 7.265890 43 H 7.825863 9.078107 9.441939 8.634228 7.309177 31 32 33 34 35 31 C 0.000000 32 H 15.201166 0.000000 33 H 12.951883 4.152184 0.000000 34 H 11.955248 4.964256 3.560728 0.000000 35 H 13.251096 5.579642 7.024143 4.254083 0.000000 36 H 8.606782 6.629522 5.416630 4.505781 5.822568 37 H 6.582870 10.696237 7.375468 6.956321 10.033572 38 H 4.568866 12.464627 9.388440 8.837364 11.406363 39 H 2.663615 14.570584 11.724461 11.010628 13.108388 40 H 2.667043 13.135318 11.430807 10.256634 11.029509 41 H 4.586999 10.725042 8.990053 7.847396 8.914866 42 H 10.885325 4.574227 3.829846 4.517607 6.137535 43 H 10.816963 5.148439 2.784122 4.424754 7.181986 36 37 38 39 40 36 H 0.000000 37 H 5.529373 0.000000 38 H 6.592585 2.209891 0.000000 39 H 8.304800 4.652898 2.449317 0.000000 40 H 6.521686 6.307824 4.943704 4.288407 0.000000 41 H 4.095531 4.776706 4.284276 4.943136 2.476075 42 H 2.678932 7.081436 8.471522 10.381583 8.886879 43 H 3.385867 6.143137 7.773456 9.895073 9.165683 41 42 43 41 H 0.000000 42 H 6.528432 0.000000 43 H 6.793428 1.780319 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3366378 0.0584630 0.0557307 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.4822849242 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.4470389440 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-47478.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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 214. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2905 545. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 214. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 1927 1812. Error on total polarization charges = 0.00602 SCF Done: E(RPW6B95D3) = -1756.79213802 A.U. after 5 cycles NFock= 5 Conv=0.36D-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 -0.000000552 -0.000000085 -0.000000138 2 9 -0.000000973 0.000001145 0.000000421 3 9 0.000000450 -0.000000100 0.000000039 4 8 -0.000000819 -0.000000044 -0.000000280 5 1 -0.000000915 0.000000228 -0.000000111 6 7 -0.000001224 -0.000000489 -0.000000533 7 7 -0.000000517 -0.000000534 -0.000000392 8 7 -0.000000650 -0.000000551 -0.000000452 9 7 0.000000349 -0.000000019 0.000000066 10 7 0.000002024 0.000000129 0.000000512 11 6 -0.000001013 -0.000000482 -0.000000450 12 6 -0.000001284 -0.000000531 -0.000000537 13 6 -0.000000345 -0.000000588 -0.000000397 14 6 -0.000000372 -0.000000192 -0.000000161 15 6 -0.000000336 0.000000194 -0.000000006 16 6 -0.000000733 0.000000502 0.000000116 17 6 -0.000000596 0.000000886 0.000000307 18 6 -0.000000172 0.000000844 0.000000417 19 6 0.000000105 0.000000381 0.000000243 20 6 0.000000106 0.000000268 0.000000129 21 6 0.000000017 -0.000000101 -0.000000013 22 6 -0.000000027 -0.000000076 -0.000000128 23 6 -0.000000285 -0.000000075 -0.000000024 24 6 0.000000239 -0.000000046 0.000000005 25 6 0.000000621 -0.000000006 0.000000149 26 6 0.000000508 -0.000000016 0.000000146 27 6 0.000000903 -0.000000029 0.000000186 28 6 0.000001342 0.000000069 0.000000346 29 6 0.000001443 0.000000098 0.000000312 30 6 0.000001079 0.000000075 0.000000256 31 6 0.000001712 0.000000115 0.000000431 32 1 -0.000000908 -0.000000450 -0.000000424 33 1 -0.000001402 -0.000000555 -0.000000584 34 1 -0.000001030 0.000000532 0.000000057 35 1 -0.000000100 0.000001080 0.000000581 36 1 0.000000372 -0.000000141 0.000000006 37 1 -0.000000428 -0.000000028 -0.000000095 38 1 0.000000170 -0.000000037 0.000000011 39 1 0.000000808 0.000000019 0.000000181 40 1 0.000001805 0.000000114 0.000000446 41 1 0.000001150 0.000000049 0.000000273 42 1 -0.000000020 -0.000000728 -0.000000374 43 1 -0.000000503 -0.000000826 -0.000000539 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002024 RMS 0.000000593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000155 RMS 0.000000030 Search for a local minimum. Step number 230 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 230 DE= 4.32D-11 DEPred=-8.99D-12 R=-4.80D+00 Trust test=-4.80D+00 RLast= 1.12D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 0 0 0 0 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00118 0.00374 0.00562 0.00670 0.01092 Eigenvalues --- 0.01192 0.01448 0.01524 0.01620 0.01842 Eigenvalues --- 0.01854 0.01887 0.01987 0.02093 0.02122 Eigenvalues --- 0.02124 0.02156 0.02182 0.02189 0.02216 Eigenvalues --- 0.02229 0.02235 0.02254 0.02260 0.02309 Eigenvalues --- 0.02316 0.02379 0.02430 0.02508 0.02523 Eigenvalues --- 0.02589 0.03442 0.04340 0.05220 0.05444 Eigenvalues --- 0.05612 0.06220 0.06337 0.07063 0.07480 Eigenvalues --- 0.08066 0.08121 0.09301 0.12795 0.13340 Eigenvalues --- 0.15384 0.15740 0.15838 0.15917 0.15987 Eigenvalues --- 0.16002 0.16007 0.16011 0.16043 0.16127 Eigenvalues --- 0.16250 0.16658 0.19948 0.21680 0.22053 Eigenvalues --- 0.22840 0.23067 0.23343 0.23425 0.23656 Eigenvalues --- 0.23944 0.24360 0.24790 0.24909 0.24939 Eigenvalues --- 0.25208 0.25849 0.25875 0.26305 0.26692 Eigenvalues --- 0.27597 0.31336 0.33003 0.34352 0.34673 Eigenvalues --- 0.34937 0.35396 0.35500 0.35800 0.35862 Eigenvalues --- 0.35884 0.35951 0.35999 0.36098 0.36286 Eigenvalues --- 0.36454 0.36566 0.37041 0.38380 0.39857 Eigenvalues --- 0.40607 0.41202 0.41747 0.42306 0.43012 Eigenvalues --- 0.43751 0.44637 0.45067 0.46122 0.46270 Eigenvalues --- 0.46810 0.47257 0.47452 0.47828 0.49460 Eigenvalues --- 0.49959 0.51695 0.52344 0.52817 0.53536 Eigenvalues --- 0.53623 0.54434 0.54755 0.56347 0.57064 Eigenvalues --- 0.60987 0.67491 1.28703 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 230 229 228 227 226 225 224 223 222 221 RFO step: Lambda=-8.20517697D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.17850229D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001970 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34424 0.00000 0.00000 0.00000 0.00000 3.34424 R2 3.19374 0.00000 0.00000 0.00000 0.00000 3.19374 R3 2.53761 -0.00000 0.00000 -0.00000 -0.00000 2.53761 R4 2.57882 0.00000 0.00000 -0.00000 -0.00000 2.57882 R5 1.82276 0.00000 0.00000 0.00000 0.00000 1.82276 R6 2.66387 -0.00000 0.00000 -0.00000 -0.00000 2.66387 R7 2.56532 0.00000 0.00000 -0.00000 -0.00000 2.56532 R8 2.48643 -0.00000 0.00000 -0.00000 -0.00000 2.48643 R9 2.55376 -0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48837 -0.00000 0.00000 0.00000 0.00000 2.48837 R11 2.54294 0.00000 0.00000 0.00000 0.00000 2.54294 R12 2.71707 -0.00000 0.00000 -0.00000 -0.00000 2.71707 R13 2.52435 0.00000 0.00000 0.00000 0.00000 2.52435 R14 2.53347 0.00000 0.00000 -0.00000 -0.00000 2.53347 R15 2.18966 0.00000 0.00000 0.00000 0.00000 2.18966 R16 2.03527 -0.00000 0.00000 -0.00000 -0.00000 2.03527 R17 2.03345 0.00000 0.00000 0.00000 0.00000 2.03345 R18 2.91675 -0.00000 0.00000 0.00000 0.00000 2.91675 R19 2.04768 -0.00000 0.00000 -0.00000 -0.00000 2.04768 R20 2.05702 -0.00000 0.00000 -0.00000 -0.00000 2.05702 R21 2.95420 0.00000 0.00000 0.00000 0.00000 2.95420 R22 2.77511 0.00000 0.00000 0.00000 0.00000 2.77511 R23 2.63483 0.00000 0.00000 -0.00000 -0.00000 2.63483 R24 2.62753 0.00000 0.00000 0.00000 0.00000 2.62753 R25 2.61390 -0.00000 0.00000 -0.00000 -0.00000 2.61390 R26 2.03921 -0.00000 0.00000 -0.00000 -0.00000 2.03921 R27 2.63618 -0.00000 0.00000 -0.00000 -0.00000 2.63618 R28 2.59433 -0.00000 0.00000 -0.00000 -0.00000 2.59433 R29 2.04946 -0.00000 0.00000 -0.00000 -0.00000 2.04946 R30 2.57046 -0.00000 0.00000 -0.00000 -0.00000 2.57046 R31 2.61316 0.00000 0.00000 -0.00000 -0.00000 2.61316 R32 2.04186 -0.00000 0.00000 -0.00000 -0.00000 2.04186 R33 2.63261 0.00000 0.00000 -0.00000 -0.00000 2.63261 R34 2.03518 0.00000 0.00000 0.00000 0.00000 2.03518 R35 2.77465 0.00000 0.00000 0.00000 0.00000 2.77465 R36 2.64018 0.00000 0.00000 0.00000 0.00000 2.64018 R37 2.64122 0.00000 0.00000 0.00000 0.00000 2.64122 R38 2.61167 -0.00000 0.00000 -0.00000 -0.00000 2.61167 R39 2.04217 -0.00000 0.00000 0.00000 0.00000 2.04217 R40 2.64088 0.00000 0.00000 0.00000 0.00000 2.64088 R41 2.04100 -0.00000 0.00000 -0.00000 -0.00000 2.04100 R42 2.64127 0.00000 0.00000 0.00000 0.00000 2.64127 R43 2.69881 0.00000 0.00000 0.00000 0.00000 2.69881 R44 2.61109 -0.00000 0.00000 -0.00000 -0.00000 2.61109 R45 2.04124 0.00000 0.00000 0.00000 0.00000 2.04124 R46 2.04053 -0.00000 0.00000 0.00000 0.00000 2.04053 A1 1.55286 0.00000 0.00000 0.00000 0.00000 1.55286 A2 1.89948 -0.00000 0.00000 -0.00000 -0.00000 1.89948 A3 1.78828 -0.00000 0.00000 0.00000 0.00000 1.78828 A4 1.78391 -0.00000 0.00000 -0.00000 -0.00000 1.78391 A5 1.91521 0.00000 0.00000 -0.00000 -0.00000 1.91521 A6 2.10281 0.00000 0.00000 0.00000 0.00000 2.10281 A7 2.25650 -0.00000 0.00000 -0.00000 -0.00000 2.25650 A8 1.95894 0.00000 0.00000 -0.00000 -0.00000 1.95894 A9 2.01197 0.00000 0.00000 0.00000 0.00000 2.01197 A10 2.15007 -0.00000 0.00000 0.00000 0.00000 2.15007 A11 2.12112 -0.00000 0.00000 -0.00000 -0.00000 2.12112 A12 1.92524 -0.00000 0.00000 -0.00000 -0.00000 1.92524 A13 2.21875 -0.00000 0.00000 -0.00000 -0.00000 2.21875 A14 2.13919 0.00000 0.00000 0.00000 0.00000 2.13919 A15 1.93450 -0.00000 0.00000 -0.00000 -0.00000 1.93450 A16 1.87756 0.00000 0.00000 0.00000 0.00000 1.87756 A17 1.91910 0.00000 0.00000 -0.00000 -0.00000 1.91910 A18 1.92570 0.00000 0.00000 0.00000 0.00000 1.92570 A19 1.88581 -0.00000 0.00000 -0.00000 -0.00000 1.88581 A20 1.92151 -0.00000 0.00000 0.00000 0.00000 1.92151 A21 1.83263 -0.00000 0.00000 -0.00000 -0.00000 1.83263 A22 1.94308 -0.00000 0.00000 -0.00000 -0.00000 1.94308 A23 1.95931 0.00000 0.00000 0.00000 0.00000 1.95931 A24 1.91532 0.00000 0.00000 -0.00000 -0.00000 1.91532 A25 1.97051 -0.00000 0.00000 -0.00000 -0.00000 1.97051 A26 1.84494 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2.04357 A45 2.01020 -0.00000 0.00000 -0.00000 -0.00000 2.01020 A46 1.96628 -0.00000 0.00000 -0.00000 -0.00000 1.96628 A47 2.19193 0.00000 0.00000 0.00000 0.00000 2.19193 A48 2.12377 -0.00000 0.00000 -0.00000 -0.00000 2.12377 A49 1.94758 -0.00000 0.00000 -0.00000 -0.00000 1.94758 A50 2.10236 0.00000 0.00000 0.00000 0.00000 2.10236 A51 2.23321 0.00000 0.00000 -0.00000 -0.00000 2.23321 A52 1.99908 0.00000 0.00000 0.00000 0.00000 1.99908 A53 2.09328 -0.00000 0.00000 0.00000 0.00000 2.09328 A54 2.19076 -0.00000 0.00000 -0.00000 -0.00000 2.19076 A55 2.12246 0.00000 0.00000 -0.00000 -0.00000 2.12246 A56 2.08037 -0.00000 0.00000 0.00000 0.00000 2.08037 A57 2.08036 -0.00000 0.00000 0.00000 0.00000 2.08036 A58 2.10554 0.00000 0.00000 -0.00000 -0.00000 2.10554 A59 2.10442 -0.00000 0.00000 -0.00000 -0.00000 2.10442 A60 2.07321 -0.00000 0.00000 0.00000 0.00000 2.07321 A61 2.08986 -0.00000 0.00000 -0.00000 -0.00000 2.08986 A62 2.10170 0.00000 0.00000 0.00000 0.00000 2.10170 A63 2.09162 -0.00000 0.00000 -0.00000 -0.00000 2.09162 A64 2.09527 -0.00000 0.00000 0.00000 0.00000 2.09527 A65 2.09238 0.00000 0.00000 -0.00000 -0.00000 2.09238 A66 2.09554 0.00000 0.00000 -0.00000 -0.00000 2.09554 A67 2.09022 0.00000 0.00000 -0.00000 -0.00000 2.09022 A68 2.09117 -0.00000 0.00000 -0.00000 -0.00000 2.09117 A69 2.10179 0.00000 0.00000 0.00000 0.00000 2.10179 A70 2.10512 -0.00000 0.00000 -0.00000 -0.00000 2.10512 A71 2.07568 -0.00000 0.00000 0.00000 0.00000 2.07568 A72 2.10239 0.00000 0.00000 0.00000 0.00000 2.10239 A73 3.14039 -0.00000 0.00000 -0.00000 -0.00000 3.14039 A74 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D1 -0.00331 -0.00000 0.00000 -0.00000 -0.00000 -0.00331 D2 3.08612 -0.00000 0.00000 -0.00000 -0.00000 3.08612 D3 -0.00231 0.00000 0.00000 -0.00000 -0.00000 -0.00231 D4 3.13036 0.00000 0.00000 -0.00000 -0.00000 3.13036 D5 -2.86312 0.00000 0.00000 0.00000 0.00000 -2.86311 D6 -0.79163 0.00000 0.00000 0.00000 0.00000 -0.79163 D7 1.27285 0.00000 0.00000 0.00000 0.00000 1.27285 D8 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0.00000 0.00000 0.00000 0.00822 D27 -3.08352 0.00000 0.00000 0.00000 0.00000 -3.08352 D28 -0.01022 -0.00000 0.00000 -0.00000 -0.00000 -0.01022 D29 -3.14069 -0.00000 0.00000 0.00000 0.00000 -3.14069 D30 1.21083 -0.00000 0.00000 -0.00000 -0.00000 1.21083 D31 -0.87924 0.00000 0.00000 -0.00000 -0.00000 -0.87924 D32 -2.93236 0.00000 0.00000 -0.00000 -0.00000 -2.93236 D33 -2.99446 -0.00000 0.00000 -0.00000 -0.00000 -2.99446 D34 1.19865 0.00000 0.00000 -0.00000 -0.00000 1.19865 D35 -0.85447 0.00000 0.00000 -0.00000 -0.00000 -0.85447 D36 -0.89297 -0.00000 0.00000 -0.00000 -0.00000 -0.89297 D37 -2.98304 0.00000 0.00000 -0.00000 -0.00000 -2.98304 D38 1.24702 0.00000 0.00000 -0.00000 -0.00000 1.24702 D39 -0.07081 0.00000 0.00000 -0.00000 -0.00000 -0.07081 D40 -3.11477 0.00000 0.00000 -0.00000 -0.00000 -3.11477 D41 1.95042 -0.00000 0.00000 -0.00000 -0.00000 1.95042 D42 -1.09354 -0.00000 0.00000 -0.00000 -0.00000 -1.09354 D43 -2.20288 -0.00000 0.00000 -0.00000 -0.00000 -2.20289 D44 1.03634 -0.00000 0.00000 -0.00000 -0.00000 1.03634 D45 0.08882 0.00000 0.00000 0.00000 0.00000 0.08882 D46 -3.02962 0.00000 0.00000 0.00000 0.00000 -3.02962 D47 -1.97871 0.00000 0.00000 0.00000 0.00000 -1.97870 D48 1.18604 0.00000 0.00000 0.00000 0.00000 1.18604 D49 2.21045 0.00000 0.00000 0.00000 0.00000 2.21045 D50 -0.90800 0.00000 0.00000 0.00000 0.00000 -0.90800 D51 -3.07612 -0.00000 0.00000 0.00000 0.00000 -3.07612 D52 -0.01163 -0.00000 0.00000 -0.00000 -0.00000 -0.01163 D53 -0.02989 0.00000 0.00000 0.00000 0.00000 -0.02989 D54 3.03459 0.00000 0.00000 -0.00000 -0.00000 3.03459 D55 0.05172 -0.00000 0.00000 -0.00000 -0.00000 0.05172 D56 3.13505 -0.00000 0.00000 -0.00000 -0.00000 3.13505 D57 -2.99332 -0.00000 0.00000 -0.00000 -0.00000 -2.99332 D58 0.09000 -0.00000 0.00000 -0.00000 -0.00000 0.09000 D59 3.13999 0.00000 0.00000 0.00000 0.00000 3.13999 D60 -0.06866 -0.00000 0.00000 0.00000 0.00000 -0.06866 D61 0.07263 0.00000 0.00000 0.00000 0.00000 0.07263 D62 -3.13603 0.00000 0.00000 0.00000 0.00000 -3.13603 D63 -3.10264 -0.00000 0.00000 -0.00000 -0.00000 -3.10264 D64 0.10828 -0.00000 0.00000 -0.00000 -0.00000 0.10828 D65 0.10687 -0.00000 0.00000 -0.00000 -0.00000 0.10687 D66 -2.96539 0.00000 0.00000 -0.00000 -0.00000 -2.96539 D67 -0.04617 0.00000 0.00000 0.00000 0.00000 -0.04617 D68 3.02264 0.00000 0.00000 0.00000 0.00000 3.02264 D69 3.03001 0.00000 0.00000 0.00000 0.00000 3.03001 D70 -0.05150 0.00000 0.00000 0.00000 0.00000 -0.05150 D71 0.09394 0.00000 0.00000 0.00000 0.00000 0.09394 D72 -3.10423 0.00000 0.00000 -0.00000 -0.00000 -3.10423 D73 -3.07043 0.00000 0.00000 0.00000 0.00000 -3.07043 D74 0.01459 0.00000 0.00000 -0.00000 -0.00000 0.01459 D75 0.00762 -0.00000 0.00000 0.00000 0.00000 0.00763 D76 3.13737 0.00000 0.00000 -0.00000 -0.00000 3.13737 D77 -3.12421 -0.00000 0.00000 0.00000 0.00000 -3.12421 D78 0.00554 0.00000 0.00000 0.00000 0.00000 0.00554 D79 -3.06107 0.00000 0.00000 0.00003 0.00003 -3.06104 D80 0.08037 0.00000 0.00000 0.00003 0.00003 0.08040 D81 0.09296 0.00000 0.00000 0.00003 0.00003 0.09299 D82 -3.04879 0.00000 0.00000 0.00003 0.00003 -3.04876 D83 -3.13844 -0.00000 0.00000 0.00000 0.00000 -3.13844 D84 0.01037 0.00000 0.00000 0.00000 0.00000 0.01038 D85 0.00330 -0.00000 0.00000 0.00000 0.00000 0.00331 D86 -3.13107 0.00000 0.00000 0.00000 0.00000 -3.13106 D87 3.13867 -0.00000 0.00000 -0.00000 -0.00000 3.13867 D88 -0.00176 0.00000 0.00000 -0.00000 -0.00000 -0.00176 D89 -0.00307 -0.00000 0.00000 -0.00000 -0.00000 -0.00307 D90 3.13969 0.00000 0.00000 -0.00000 -0.00000 3.13968 D91 -0.00119 0.00000 0.00000 -0.00000 -0.00000 -0.00119 D92 -3.14033 0.00000 0.00000 0.00000 0.00000 -3.14033 D93 3.13331 -0.00000 0.00000 -0.00000 -0.00000 3.13330 D94 -0.00583 -0.00000 0.00000 -0.00000 -0.00000 -0.00583 D95 -0.00119 -0.00000 0.00000 -0.00000 -0.00000 -0.00119 D96 3.14154 -0.00000 0.00000 -0.00000 -0.00000 3.14154 D97 3.13796 -0.00000 0.00000 -0.00000 -0.00000 3.13796 D98 -0.00250 -0.00000 0.00000 -0.00000 -0.00000 -0.00250 D99 0.00142 -0.00000 0.00000 0.00000 0.00000 0.00142 D100 -3.14100 -0.00000 0.00000 0.00000 0.00000 -3.14100 D101 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D102 -0.00054 -0.00000 0.00000 -0.00000 -0.00000 -0.00054 D103 0.00073 0.00000 0.00000 0.00000 0.00000 0.00073 D104 3.14114 -0.00000 0.00000 0.00000 0.00000 3.14114 D105 -3.14003 0.00000 0.00000 0.00000 0.00000 -3.14003 D106 0.00038 -0.00000 0.00000 0.00000 0.00000 0.00038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000120 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-3.305463D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230412 5.330083 7.763596 2 9 0 -0.203577 7.355448 1.467812 3 9 0 3.054944 10.102379 4.835543 4 8 0 2.795735 5.892481 5.092399 5 1 0 1.848574 5.713666 5.056486 6 7 0 4.825371 6.250004 1.486283 7 7 0 4.794783 8.246437 2.543004 8 7 0 4.713262 7.233233 3.433531 9 7 0 1.924306 7.702738 8.770838 10 7 0 -0.168174 9.200034 15.905343 11 6 0 4.864258 7.603930 1.395709 12 6 0 4.719663 6.055145 2.783237 13 6 0 4.478085 7.503260 4.826040 14 6 0 2.992690 7.285279 5.184377 15 6 0 2.086297 8.055944 4.170264 16 6 0 1.291248 7.347102 3.270548 17 6 0 0.557319 8.048046 2.330699 18 6 0 0.529611 9.442657 2.312419 19 6 0 1.357730 10.111264 3.179560 20 6 0 2.141009 9.441477 4.067298 21 6 0 2.641612 7.810410 6.510102 22 6 0 2.259314 7.094468 7.629692 23 6 0 1.765540 5.490817 9.380486 24 6 0 1.654977 6.829082 9.751420 25 6 0 1.266451 7.316553 11.080809 26 6 0 1.070495 6.442320 12.152852 27 6 0 0.701273 6.922708 13.394996 28 6 0 0.523252 8.296110 13.582260 29 6 0 0.719678 9.179043 12.516702 30 6 0 1.088471 8.688655 11.278687 31 6 0 0.141666 8.795876 14.864535 32 1 0 4.952245 8.129946 0.460010 33 1 0 4.647773 5.110987 3.294408 34 1 0 1.281007 6.268631 3.235133 35 1 0 -0.185307 9.941280 1.667080 36 1 0 2.660968 8.883475 6.635187 37 1 0 1.585614 4.618595 9.986064 38 1 0 1.211476 5.378272 12.027277 39 1 0 0.551872 6.243781 14.221582 40 1 0 0.581566 10.239926 12.665825 41 1 0 1.242789 9.360570 10.447612 42 1 0 4.763428 8.531811 5.012637 43 1 0 5.075295 6.832083 5.440657 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.047219 0.000000 3 F 5.659342 5.431870 0.000000 4 O 2.787683 4.926842 4.225684 0.000000 5 H 2.760684 4.448073 4.556858 0.964561 0.000000 6 N 6.854540 5.149045 5.403032 4.153469 4.679243 7 N 6.506589 5.189750 3.424514 4.004586 4.627382 8 N 5.341908 5.296630 3.598285 2.868164 3.626224 9 N 2.595714 7.614636 4.745858 4.191341 4.214090 10 N 9.328333 14.554932 11.564739 11.689501 11.572370 11 C 7.256549 5.074436 4.620424 4.568737 5.105755 12 C 5.614807 5.259223 4.833565 3.010014 3.677964 13 C 4.289985 5.763463 2.963248 2.344325 3.189057 14 C 3.325091 4.902439 2.839298 1.409658 1.948159 15 C 4.512551 3.610743 2.359825 2.456462 2.515585 16 C 5.013768 2.341886 3.626484 2.774625 2.483607 17 C 6.301026 1.342844 4.090558 4.157397 3.813999 18 C 7.037138 2.367988 3.630247 5.046518 4.814035 19 C 6.680916 3.600317 2.371265 4.850251 4.806521 20 C 5.529391 4.075037 1.364650 3.751648 3.867892 21 C 2.809333 5.807476 2.868469 2.389997 2.671749 22 C 1.769695 6.640987 4.181845 2.858387 2.949019 23 C 1.690052 8.364489 6.601937 4.428356 4.330535 24 C 2.555302 8.505847 6.069615 4.887231 4.829496 25 C 3.984870 9.724823 7.068442 6.342535 6.261037 26 C 4.674190 10.799405 8.418853 7.288949 7.175985 27 C 6.048752 11.969283 9.429438 8.624458 8.503461 28 C 6.750449 12.172632 9.283163 9.111496 9.006349 29 C 6.299908 11.236364 8.081227 8.380441 8.302896 30 C 4.993987 9.984994 6.883294 7.000250 6.938596 31 C 8.172999 13.478360 10.524961 10.534155 10.421678 32 H 8.281906 5.310180 5.160962 5.578154 6.049692 33 H 5.085792 5.648863 5.461337 2.696952 3.362091 34 H 4.721146 2.551192 4.517277 2.425969 1.986818 35 H 8.016629 2.593563 4.534792 6.083765 5.787700 36 H 3.753036 6.102643 2.208996 3.368145 3.633177 37 H 2.421021 9.124263 7.665421 5.199532 5.056586 38 H 4.384009 10.835769 8.799807 7.132098 7.007875 39 H 6.734829 12.824396 10.452362 9.407461 9.271539 40 H 7.131416 11.590174 8.212784 9.008862 8.943958 41 H 4.942082 9.313930 5.943862 6.566399 6.536905 42 H 4.922907 6.214560 2.327438 3.293059 4.054656 43 H 3.968049 6.627511 3.891377 2.490086 3.436593 6 7 8 9 10 6 N 0.000000 7 N 2.259058 0.000000 8 N 2.184281 1.351394 0.000000 9 N 7.974419 6.879038 6.040327 0.000000 10 N 15.541797 14.286091 13.536721 7.584295 0.000000 11 C 1.357510 1.316787 2.076760 7.940126 15.440285 12 C 1.315764 2.205701 1.345666 6.810282 14.351688 13 C 3.584025 2.421747 1.437812 4.703511 12.133331 14 C 4.255163 3.338894 2.455308 3.765424 11.340038 15 C 4.238832 3.165464 2.849662 4.616955 12.004318 16 C 4.108192 3.689563 3.427784 5.548011 12.853067 17 C 4.707681 4.247416 4.376302 6.592668 13.642741 18 C 5.415633 4.435741 4.862239 6.832544 13.612984 19 C 5.459034 3.961833 4.427996 6.114278 12.849291 20 C 4.904379 3.285439 3.448838 5.019308 12.063578 21 C 5.695825 4.534769 3.753685 2.374247 9.904368 22 C 6.711128 5.799140 4.863011 1.335828 8.877641 23 C 8.500433 7.970001 6.862314 2.299885 7.750567 24 C 8.871257 7.989276 7.030800 1.340654 6.842227 25 C 10.288749 9.284822 8.388581 2.432668 5.374177 26 C 11.309808 10.462998 9.482713 3.708863 4.818763 27 C 12.620545 11.673680 10.743522 4.846349 3.499142 28 C 13.000285 11.836959 11.030983 5.046268 2.586864 29 C 12.128732 10.814384 10.111325 4.202631 3.503085 30 C 10.761162 9.499708 8.763779 2.821340 4.821474 31 C 14.401256 13.182317 12.410043 6.442507 1.158718 32 H 2.145581 2.092183 3.114969 8.855551 16.307118 33 H 2.144345 3.227579 2.127810 6.642721 14.104940 34 H 3.952383 4.091135 3.570741 5.754523 13.085392 35 H 6.226162 5.333013 5.869399 7.741118 14.257555 36 H 6.175032 4.658857 4.145577 2.549081 9.697425 37 H 9.241417 8.880267 7.717137 3.332180 7.687862 38 H 11.177330 10.536502 9.463395 4.063947 5.616823 39 H 13.433192 12.585789 11.605094 5.807128 3.477492 40 H 12.606010 11.144357 10.552078 4.838511 3.483958 41 H 10.139819 8.737321 8.109690 2.454474 5.639452 42 H 4.200672 2.486263 2.045090 4.782474 11.975737 43 H 4.004790 3.236583 2.078591 4.666571 11.941977 11 12 13 14 15 11 C 0.000000 12 C 2.084437 0.000000 13 C 3.453467 2.515639 0.000000 14 C 4.237725 3.203301 1.543477 0.000000 15 C 3.952156 3.586315 2.540896 1.563297 0.000000 16 C 4.043189 3.696032 3.549630 2.561537 1.394291 17 C 4.429579 4.636977 4.679309 3.828358 2.392036 18 C 4.796919 5.408645 5.066556 4.355362 2.792459 19 C 4.665253 5.283159 4.387390 3.831263 2.395129 20 C 4.234389 4.445842 3.129584 2.573405 1.390431 21 C 5.580305 4.613976 2.510586 1.468524 2.417333 22 C 6.775531 5.533682 3.598683 2.560042 3.594720 23 C 8.821789 7.250448 5.670168 4.725814 5.816285 24 C 8.984307 7.651591 5.716976 4.780739 5.730665 25 C 10.335761 9.075545 7.033604 6.144004 6.998176 26 C 11.465518 10.062605 8.149812 7.277710 8.207152 27 C 12.719174 11.380226 9.382343 8.532076 9.396712 28 C 12.955132 11.800452 9.640576 8.811602 9.543922 29 C 11.972260 10.977202 8.722394 7.906701 8.531825 30 C 10.635151 9.606956 7.384531 6.537288 7.205946 31 C 14.322460 13.207097 11.011211 10.203710 10.894793 32 H 1.077018 3.123504 4.436190 5.183914 4.688829 33 H 3.141129 1.076057 2.845640 3.322474 4.000132 34 H 4.243370 3.474787 3.778440 2.786214 2.171969 35 H 5.570902 6.356618 6.137605 5.433727 3.870479 36 H 5.826135 5.203383 2.912030 2.183832 2.662874 37 H 9.667260 7.985402 6.581302 5.669855 6.774184 38 H 11.459782 9.910489 8.188048 7.323570 8.346729 39 H 13.599621 12.175458 10.260489 9.418778 10.327990 40 H 12.341208 11.502251 9.172482 8.397351 8.899918 41 H 9.906450 9.041965 6.746763 5.922046 6.466734 42 H 3.735411 3.332568 1.083584 2.172291 2.846590 43 H 4.123334 2.791412 1.088527 2.146697 3.470712 16 17 18 19 20 16 C 0.000000 17 C 1.383217 0.000000 18 C 2.426819 1.395005 0.000000 19 C 2.766457 2.370251 1.372861 0.000000 20 C 2.396520 2.732306 2.382478 1.360228 0.000000 21 C 3.540176 4.676340 4.974466 4.246738 2.979643 22 C 4.472484 5.646718 6.064590 5.451383 4.267680 23 C 6.403288 7.595967 8.191589 7.743792 6.631641 24 C 6.511708 7.599856 7.964668 7.351898 6.274557 25 C 7.810360 8.809220 9.052508 8.381436 7.380344 26 C 8.930996 9.965761 10.301878 9.698640 8.690059 27 C 10.150500 11.122310 11.366755 10.721612 9.768469 28 C 10.383730 11.254346 11.328014 10.592794 9.719233 29 C 9.443203 10.249886 10.209457 9.405231 8.572134 30 C 8.122265 8.986601 9.015254 8.227525 7.326575 31 C 11.740572 12.563003 12.574753 11.821492 10.999749 32 H 4.681331 4.777192 4.971349 4.923628 4.757698 33 H 4.033242 5.127072 6.056973 5.986681 5.063040 34 H 1.079101 2.123215 3.389754 3.843800 3.391025 35 H 3.388375 2.139210 1.084526 2.167361 3.379733 36 H 3.944283 4.863322 4.851977 3.891947 2.678764 37 H 7.254623 8.451221 9.125324 8.749276 7.655092 38 H 8.975687 10.078652 10.552849 10.035173 8.985261 39 H 11.031280 12.026990 12.331320 11.727449 10.763832 40 H 9.856130 10.565024 10.384187 9.518834 8.775194 41 H 7.454304 8.250870 8.166806 7.307621 6.443737 42 H 4.061335 5.011804 5.103530 4.177753 2.932276 43 H 4.392451 5.618052 6.104441 5.448474 4.159938 21 22 23 24 25 21 C 0.000000 22 C 1.382826 0.000000 23 C 3.793036 2.425034 0.000000 24 C 3.527406 2.222022 1.393115 0.000000 25 C 4.798575 3.597958 2.544307 1.468283 0.000000 26 C 6.015040 4.722030 3.012384 2.501616 1.397126 27 C 7.207961 5.974590 4.393093 3.767488 2.414540 28 C 7.398565 6.315926 5.202677 4.255386 2.787317 29 C 6.453390 5.531619 4.953049 3.747518 2.414461 30 C 5.091460 4.150599 3.779915 2.472142 1.397675 31 C 8.775957 7.728012 6.605692 5.683514 4.215462 32 H 6.484191 7.728417 9.833361 9.944572 11.271559 33 H 4.653199 5.332319 6.744768 7.321317 8.770741 34 H 3.867008 4.577253 6.213303 6.551027 7.915364 35 H 5.998911 7.045087 9.116418 8.856013 9.880035 36 H 1.080505 2.085884 4.455175 3.865676 4.915635 37 H 4.835817 3.483720 1.076972 2.223988 2.929046 38 H 6.196758 4.835498 2.706502 2.735154 2.157721 39 H 8.141760 6.862364 5.047390 4.641311 3.394985 40 H 6.931036 6.170200 5.894852 4.613006 3.395210 41 H 4.456870 3.756224 4.048088 2.657633 2.139977 42 H 2.695353 3.896861 6.108444 5.917585 7.108334 43 H 2.832605 3.576377 5.317493 5.502841 6.822999 26 27 28 29 30 26 C 0.000000 27 C 1.382035 0.000000 28 C 2.404001 1.397495 0.000000 29 C 2.783004 2.421319 1.397700 0.000000 30 C 2.410499 2.783389 2.404165 1.381727 0.000000 31 C 3.708796 2.445703 1.428147 2.448107 3.710288 32 H 12.435378 13.669018 13.850524 12.821040 11.501508 33 H 9.645797 10.994502 11.532414 10.818028 9.445478 34 H 8.921895 10.197389 10.571088 9.743363 8.401926 35 H 11.125250 12.142563 12.049073 10.913950 9.776225 36 H 6.239669 7.306164 7.292232 6.200660 4.906403 37 H 2.878592 4.208541 5.252177 5.286934 4.299234 38 H 1.080668 2.125146 3.377189 3.863582 3.396197 39 H 2.141969 1.080049 2.149792 3.398608 3.863415 40 H 3.863159 3.398522 2.149807 1.080178 2.141855 41 H 3.384334 3.863093 3.387746 2.141900 1.079801 42 H 8.305805 9.452739 9.564156 8.548791 7.265900 43 H 7.825849 9.078095 9.441937 8.634237 7.309188 31 32 33 34 35 31 C 0.000000 32 H 15.201166 0.000000 33 H 12.951882 4.152184 0.000000 34 H 11.955252 4.964251 3.560726 0.000000 35 H 13.251101 5.579640 7.024144 4.254083 0.000000 36 H 8.606783 6.629522 5.416629 4.505782 5.822570 37 H 6.582868 10.696237 7.375468 6.956326 10.033575 38 H 4.568867 12.464619 9.388428 8.837385 11.406390 39 H 2.663615 14.570578 11.724451 11.010646 13.108411 40 H 2.667043 13.135324 11.430814 10.256625 11.029491 41 H 4.586999 10.725049 8.990062 7.847382 8.914843 42 H 10.885325 4.574227 3.829846 4.517606 6.137535 43 H 10.816961 5.148439 2.784121 4.424753 7.181986 36 37 38 39 40 36 H 0.000000 37 H 5.529373 0.000000 38 H 6.592580 2.209896 0.000000 39 H 8.304797 4.652899 2.449318 0.000000 40 H 6.521691 6.307820 4.943704 4.288407 0.000000 41 H 4.095538 4.776703 4.284276 4.943136 2.476075 42 H 2.678932 7.081436 8.471502 10.381568 8.886896 43 H 3.385866 6.143137 7.773431 9.895055 9.165699 41 42 43 41 H 0.000000 42 H 6.528453 0.000000 43 H 6.793449 1.780319 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3366379 0.0584630 0.0557306 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.4821507590 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.4469047795 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-47478.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= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 234. Iteration 1 A*A^-1 deviation from orthogonality is 2.56D-15 for 2282 2105. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1741. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1988 717. Error on total polarization charges = 0.00602 SCF Done: E(RPW6B95D3) = -1756.79213802 A.U. after 5 cycles NFock= 5 Conv=0.44D-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 -0.000000577 -0.000000071 -0.000000187 2 9 -0.000000989 0.000001111 0.000000369 3 9 0.000000489 -0.000000147 0.000000046 4 8 -0.000000873 -0.000000087 -0.000000183 5 1 -0.000000900 0.000000218 -0.000000054 6 7 -0.000001396 -0.000000471 -0.000000557 7 7 -0.000000538 -0.000000543 -0.000000399 8 7 -0.000000728 -0.000000572 -0.000000476 9 7 0.000000355 -0.000000044 0.000000024 10 7 0.000002025 0.000000129 0.000000495 11 6 -0.000000870 -0.000000484 -0.000000440 12 6 -0.000001121 -0.000000527 -0.000000527 13 6 -0.000000402 -0.000000593 -0.000000385 14 6 -0.000000394 -0.000000109 -0.000000173 15 6 -0.000000276 0.000000169 0.000000097 16 6 -0.000000669 0.000000524 0.000000128 17 6 -0.000000644 0.000000815 0.000000298 18 6 -0.000000188 0.000000846 0.000000404 19 6 0.000000173 0.000000531 0.000000298 20 6 0.000000081 0.000000178 0.000000109 21 6 -0.000000008 -0.000000150 -0.000000081 22 6 -0.000000046 -0.000000087 -0.000000006 23 6 -0.000000226 -0.000000046 -0.000000119 24 6 0.000000241 -0.000000011 0.000000038 25 6 0.000000607 0.000000009 0.000000131 26 6 0.000000520 -0.000000016 0.000000088 27 6 0.000000856 0.000000072 0.000000219 28 6 0.000001346 0.000000069 0.000000325 29 6 0.000001451 0.000000063 0.000000395 30 6 0.000001093 0.000000038 0.000000251 31 6 0.000001733 0.000000087 0.000000396 32 1 -0.000000918 -0.000000448 -0.000000435 33 1 -0.000001391 -0.000000540 -0.000000586 34 1 -0.000001041 0.000000530 0.000000063 35 1 -0.000000145 0.000001097 0.000000551 36 1 0.000000358 -0.000000132 0.000000003 37 1 -0.000000423 -0.000000032 -0.000000104 38 1 0.000000152 -0.000000053 0.000000006 39 1 0.000000798 0.000000012 0.000000175 40 1 0.000001817 0.000000108 0.000000444 41 1 0.000001166 0.000000054 0.000000273 42 1 -0.000000020 -0.000000675 -0.000000375 43 1 -0.000000479 -0.000000823 -0.000000538 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002025 RMS 0.000000593 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 0.000000021 Search for a local minimum. Step number 231 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 231 DE= -2.14D-11 DEPred=-3.31D-12 R= 6.47D+00 Trust test= 6.47D+00 RLast= 6.63D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 0 0 0 0 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00118 0.00374 0.00562 0.00670 0.01092 Eigenvalues --- 0.01192 0.01448 0.01524 0.01620 0.01842 Eigenvalues --- 0.01854 0.01887 0.01987 0.02093 0.02122 Eigenvalues --- 0.02124 0.02156 0.02182 0.02189 0.02216 Eigenvalues --- 0.02229 0.02235 0.02254 0.02260 0.02309 Eigenvalues --- 0.02316 0.02379 0.02430 0.02508 0.02523 Eigenvalues --- 0.02589 0.03442 0.04340 0.05220 0.05444 Eigenvalues --- 0.05612 0.06220 0.06337 0.07063 0.07480 Eigenvalues --- 0.08066 0.08121 0.09301 0.12795 0.13340 Eigenvalues --- 0.15384 0.15740 0.15838 0.15917 0.15987 Eigenvalues --- 0.16002 0.16007 0.16011 0.16043 0.16127 Eigenvalues --- 0.16250 0.16658 0.19948 0.21680 0.22053 Eigenvalues --- 0.22840 0.23067 0.23343 0.23425 0.23656 Eigenvalues --- 0.23944 0.24360 0.24790 0.24909 0.24939 Eigenvalues --- 0.25208 0.25849 0.25875 0.26305 0.26692 Eigenvalues --- 0.27597 0.31336 0.33003 0.34352 0.34673 Eigenvalues --- 0.34937 0.35396 0.35500 0.35800 0.35862 Eigenvalues --- 0.35884 0.35951 0.35999 0.36098 0.36286 Eigenvalues --- 0.36454 0.36566 0.37041 0.38380 0.39857 Eigenvalues --- 0.40607 0.41202 0.41747 0.42306 0.43012 Eigenvalues --- 0.43751 0.44637 0.45067 0.46122 0.46270 Eigenvalues --- 0.46810 0.47257 0.47452 0.47828 0.49460 Eigenvalues --- 0.49959 0.51695 0.52344 0.52817 0.53536 Eigenvalues --- 0.53623 0.54434 0.54755 0.56347 0.57064 Eigenvalues --- 0.60987 0.67491 1.28703 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 231 230 229 228 227 226 225 224 223 222 RFO step: Lambda=-6.36659985D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.17850229D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002392 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34424 -0.00000 0.00000 -0.00000 -0.00000 3.34424 R2 3.19374 -0.00000 0.00000 -0.00000 -0.00000 3.19374 R3 2.53761 0.00000 0.00000 0.00000 0.00000 2.53761 R4 2.57882 0.00000 0.00000 0.00000 0.00000 2.57882 R5 1.82276 -0.00000 0.00000 -0.00000 -0.00000 1.82276 R6 2.66387 0.00000 0.00000 0.00000 0.00000 2.66387 R7 2.56532 -0.00000 0.00000 0.00000 0.00000 2.56532 R8 2.48643 0.00000 0.00000 0.00000 0.00000 2.48643 R9 2.55376 -0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48837 -0.00000 0.00000 -0.00000 -0.00000 2.48837 R11 2.54294 -0.00000 0.00000 -0.00000 -0.00000 2.54294 R12 2.71707 0.00000 0.00000 0.00000 0.00000 2.71707 R13 2.52435 -0.00000 0.00000 -0.00000 -0.00000 2.52435 R14 2.53347 -0.00000 0.00000 0.00000 0.00000 2.53347 R15 2.18966 -0.00000 0.00000 -0.00000 -0.00000 2.18966 R16 2.03527 0.00000 0.00000 0.00000 0.00000 2.03527 R17 2.03345 -0.00000 0.00000 0.00000 0.00000 2.03345 R18 2.91675 0.00000 0.00000 -0.00000 -0.00000 2.91675 R19 2.04768 0.00000 0.00000 0.00000 0.00000 2.04768 R20 2.05702 0.00000 0.00000 0.00000 0.00000 2.05702 R21 2.95420 -0.00000 0.00000 -0.00000 -0.00000 2.95420 R22 2.77511 -0.00000 0.00000 -0.00000 -0.00000 2.77511 R23 2.63483 0.00000 0.00000 0.00000 0.00000 2.63483 R24 2.62753 -0.00000 0.00000 0.00000 0.00000 2.62753 R25 2.61390 0.00000 0.00000 -0.00000 -0.00000 2.61390 R26 2.03921 -0.00000 0.00000 0.00000 0.00000 2.03921 R27 2.63618 0.00000 0.00000 0.00000 0.00000 2.63618 R28 2.59433 0.00000 0.00000 0.00000 0.00000 2.59433 R29 2.04946 0.00000 0.00000 0.00000 0.00000 2.04946 R30 2.57046 0.00000 0.00000 0.00000 0.00000 2.57046 R31 2.61316 -0.00000 0.00000 -0.00000 -0.00000 2.61316 R32 2.04186 0.00000 0.00000 0.00000 0.00000 2.04186 R33 2.63261 0.00000 0.00000 0.00000 0.00000 2.63261 R34 2.03518 0.00000 0.00000 0.00000 0.00000 2.03518 R35 2.77465 -0.00000 0.00000 0.00000 0.00000 2.77465 R36 2.64018 -0.00000 0.00000 0.00000 0.00000 2.64018 R37 2.64122 -0.00000 0.00000 0.00000 0.00000 2.64122 R38 2.61167 0.00000 0.00000 0.00000 0.00000 2.61167 R39 2.04217 0.00000 0.00000 -0.00000 -0.00000 2.04217 R40 2.64088 -0.00000 0.00000 -0.00000 -0.00000 2.64088 R41 2.04100 -0.00000 0.00000 -0.00000 -0.00000 2.04100 R42 2.64127 -0.00000 0.00000 -0.00000 -0.00000 2.64127 R43 2.69881 -0.00000 0.00000 -0.00000 -0.00000 2.69881 R44 2.61109 0.00000 0.00000 0.00000 0.00000 2.61109 R45 2.04124 -0.00000 0.00000 -0.00000 -0.00000 2.04124 R46 2.04053 0.00000 0.00000 -0.00000 -0.00000 2.04053 A1 1.55286 -0.00000 0.00000 -0.00000 -0.00000 1.55286 A2 1.89948 0.00000 0.00000 0.00000 0.00000 1.89948 A3 1.78828 -0.00000 0.00000 -0.00000 -0.00000 1.78828 A4 1.78391 0.00000 0.00000 -0.00000 -0.00000 1.78391 A5 1.91521 -0.00000 0.00000 0.00000 0.00000 1.91521 A6 2.10281 -0.00000 0.00000 -0.00000 -0.00000 2.10281 A7 2.25650 0.00000 0.00000 0.00000 0.00000 2.25650 A8 1.95894 -0.00000 0.00000 0.00000 0.00000 1.95894 A9 2.01197 0.00000 0.00000 0.00000 0.00000 2.01197 A10 2.15007 -0.00000 0.00000 -0.00000 -0.00000 2.15007 A11 2.12112 0.00000 0.00000 0.00000 0.00000 2.12112 A12 1.92524 0.00000 0.00000 0.00000 0.00000 1.92524 A13 2.21875 -0.00000 0.00000 0.00000 0.00000 2.21875 A14 2.13919 -0.00000 0.00000 -0.00000 -0.00000 2.13919 A15 1.93450 0.00000 0.00000 0.00000 0.00000 1.93450 A16 1.87756 -0.00000 0.00000 -0.00000 -0.00000 1.87756 A17 1.91910 -0.00000 0.00000 0.00000 0.00000 1.91910 A18 1.92570 -0.00000 0.00000 -0.00000 -0.00000 1.92570 A19 1.88581 0.00000 0.00000 0.00000 0.00000 1.88581 A20 1.92151 0.00000 0.00000 -0.00000 -0.00000 1.92151 A21 1.83263 0.00000 0.00000 0.00000 0.00000 1.83263 A22 1.94308 0.00000 0.00000 0.00000 0.00000 1.94308 A23 1.95931 -0.00000 0.00000 -0.00000 -0.00000 1.95931 A24 1.91532 -0.00000 0.00000 0.00000 0.00000 1.91532 A25 1.97051 0.00000 0.00000 0.00000 0.00000 1.97051 A26 1.84494 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 2.01020 A46 1.96628 0.00000 0.00000 0.00000 0.00000 1.96628 A47 2.19193 -0.00000 0.00000 -0.00000 -0.00000 2.19193 A48 2.12377 0.00000 0.00000 0.00000 0.00000 2.12377 A49 1.94758 0.00000 0.00000 0.00000 0.00000 1.94758 A50 2.10236 -0.00000 0.00000 -0.00000 -0.00000 2.10236 A51 2.23321 -0.00000 0.00000 0.00000 0.00000 2.23321 A52 1.99908 -0.00000 0.00000 -0.00000 -0.00000 1.99908 A53 2.09328 -0.00000 0.00000 -0.00000 -0.00000 2.09328 A54 2.19076 0.00000 0.00000 0.00000 0.00000 2.19076 A55 2.12246 -0.00000 0.00000 0.00000 0.00000 2.12246 A56 2.08037 0.00000 0.00000 -0.00000 -0.00000 2.08037 A57 2.08036 -0.00000 0.00000 -0.00000 -0.00000 2.08036 A58 2.10554 -0.00000 0.00000 0.00000 0.00000 2.10554 A59 2.10442 0.00000 0.00000 0.00000 0.00000 2.10442 A60 2.07321 0.00000 0.00000 -0.00000 -0.00000 2.07321 A61 2.08986 0.00000 0.00000 0.00000 0.00000 2.08986 A62 2.10170 -0.00000 0.00000 -0.00000 -0.00000 2.10170 A63 2.09162 0.00000 0.00000 0.00000 0.00000 2.09162 A64 2.09527 0.00000 0.00000 -0.00000 -0.00000 2.09527 A65 2.09238 -0.00000 0.00000 0.00000 0.00000 2.09238 A66 2.09554 -0.00000 0.00000 0.00000 0.00000 2.09554 A67 2.09022 0.00000 0.00000 0.00000 0.00000 2.09022 A68 2.09117 0.00000 0.00000 0.00000 0.00000 2.09117 A69 2.10179 -0.00000 0.00000 -0.00000 -0.00000 2.10179 A70 2.10512 -0.00000 0.00000 0.00000 0.00000 2.10512 A71 2.07568 -0.00000 0.00000 -0.00000 -0.00000 2.07568 A72 2.10239 0.00000 0.00000 -0.00000 -0.00000 2.10239 A73 3.14039 0.00000 0.00000 0.00000 0.00000 3.14039 A74 3.14133 -0.00000 0.00000 -0.00000 -0.00000 3.14133 D1 -0.00331 0.00000 0.00000 0.00000 0.00000 -0.00331 D2 3.08612 0.00000 0.00000 0.00000 0.00000 3.08612 D3 -0.00231 -0.00000 0.00000 0.00000 0.00000 -0.00231 D4 3.13036 -0.00000 0.00000 0.00000 0.00000 3.13036 D5 -2.86311 -0.00000 0.00000 -0.00000 -0.00000 -2.86312 D6 -0.79163 -0.00000 0.00000 -0.00000 -0.00000 -0.79163 D7 1.27285 -0.00000 0.00000 -0.00000 -0.00000 1.27285 D8 0.00409 -0.00000 0.00000 -0.00000 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0.00000 -3.10264 D64 0.10828 0.00000 0.00000 0.00000 0.00000 0.10828 D65 0.10687 0.00000 0.00000 0.00000 0.00000 0.10687 D66 -2.96539 -0.00000 0.00000 0.00000 0.00000 -2.96539 D67 -0.04617 -0.00000 0.00000 -0.00000 -0.00000 -0.04617 D68 3.02264 -0.00000 0.00000 -0.00000 -0.00000 3.02264 D69 3.03001 -0.00000 0.00000 -0.00000 -0.00000 3.03001 D70 -0.05150 0.00000 0.00000 -0.00000 -0.00000 -0.05150 D71 0.09394 -0.00000 0.00000 -0.00000 -0.00000 0.09394 D72 -3.10423 -0.00000 0.00000 0.00000 0.00000 -3.10423 D73 -3.07043 -0.00000 0.00000 -0.00000 -0.00000 -3.07043 D74 0.01459 -0.00000 0.00000 0.00000 0.00000 0.01459 D75 0.00763 0.00000 0.00000 -0.00000 -0.00000 0.00762 D76 3.13737 0.00000 0.00000 0.00000 0.00000 3.13738 D77 -3.12421 -0.00000 0.00000 -0.00000 -0.00000 -3.12421 D78 0.00554 -0.00000 0.00000 -0.00000 -0.00000 0.00554 D79 -3.06104 -0.00000 0.00000 -0.00004 -0.00004 -3.06107 D80 0.08040 -0.00000 0.00000 -0.00004 -0.00004 0.08037 D81 0.09299 -0.00000 0.00000 -0.00004 -0.00004 0.09295 D82 -3.04876 -0.00000 0.00000 -0.00004 -0.00004 -3.04880 D83 -3.13844 0.00000 0.00000 -0.00000 -0.00000 -3.13844 D84 0.01038 -0.00000 0.00000 -0.00000 -0.00000 0.01037 D85 0.00331 0.00000 0.00000 -0.00000 -0.00000 0.00330 D86 -3.13106 -0.00000 0.00000 -0.00000 -0.00000 -3.13107 D87 3.13867 0.00000 0.00000 0.00000 0.00000 3.13867 D88 -0.00176 -0.00000 0.00000 0.00000 0.00000 -0.00176 D89 -0.00307 0.00000 0.00000 0.00000 0.00000 -0.00307 D90 3.13968 -0.00000 0.00000 0.00000 0.00000 3.13969 D91 -0.00119 -0.00000 0.00000 0.00000 0.00000 -0.00119 D92 -3.14033 -0.00000 0.00000 -0.00000 -0.00000 -3.14033 D93 3.13330 -0.00000 0.00000 0.00000 0.00000 3.13331 D94 -0.00583 0.00000 0.00000 0.00000 0.00000 -0.00583 D95 -0.00119 0.00000 0.00000 0.00000 0.00000 -0.00119 D96 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 D97 3.13796 0.00000 0.00000 0.00000 0.00000 3.13796 D98 -0.00250 0.00000 0.00000 0.00000 0.00000 -0.00250 D99 0.00142 0.00000 0.00000 -0.00000 -0.00000 0.00142 D100 -3.14100 0.00000 0.00000 -0.00000 -0.00000 -3.14100 D101 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D102 -0.00054 0.00000 0.00000 0.00000 0.00000 -0.00054 D103 0.00073 -0.00000 0.00000 -0.00000 -0.00000 0.00073 D104 3.14114 0.00000 0.00000 -0.00000 -0.00000 3.14114 D105 -3.14003 -0.00000 0.00000 -0.00000 -0.00000 -3.14003 D106 0.00038 0.00000 0.00000 -0.00000 -0.00000 0.00038 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=-4.437092D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230424 5.330084 7.763597 2 9 0 -0.203582 7.355428 1.467819 3 9 0 3.054934 10.102380 4.835539 4 8 0 2.795745 5.892482 5.092402 5 1 0 1.848585 5.713661 5.056492 6 7 0 4.825375 6.250013 1.486282 7 7 0 4.794778 8.246447 2.543002 8 7 0 4.713263 7.233243 3.433529 9 7 0 1.924307 7.702738 8.770838 10 7 0 -0.168176 9.200036 15.905341 11 6 0 4.864256 7.603940 1.395707 12 6 0 4.719670 6.055154 2.783236 13 6 0 4.478086 7.503270 4.826039 14 6 0 2.992693 7.285280 5.184378 15 6 0 2.086294 8.055939 4.170265 16 6 0 1.291247 7.347092 3.270551 17 6 0 0.557312 8.048031 2.330703 18 6 0 0.529599 9.442642 2.312421 19 6 0 1.357716 10.111254 3.179559 20 6 0 2.141000 9.441472 4.067297 21 6 0 2.641613 7.810411 6.510102 22 6 0 2.259318 7.094469 7.629693 23 6 0 1.765550 5.490817 9.380487 24 6 0 1.654981 6.829082 9.751420 25 6 0 1.266452 7.316553 11.080808 26 6 0 1.070454 6.442317 12.152841 27 6 0 0.701231 6.922705 13.394985 28 6 0 0.523251 8.296111 13.582259 29 6 0 0.719719 9.179047 12.516712 30 6 0 1.088513 8.688659 11.278697 31 6 0 0.141665 8.795878 14.864533 32 1 0 4.952239 8.129956 0.460008 33 1 0 4.647785 5.110996 3.294407 34 1 0 1.281011 6.268621 3.235138 35 1 0 -0.185324 9.941261 1.667083 36 1 0 2.660964 8.883477 6.635186 37 1 0 1.585631 4.618594 9.986065 38 1 0 1.211399 5.378265 12.027258 39 1 0 0.551796 6.243775 14.221562 40 1 0 0.581639 10.239933 12.665842 41 1 0 1.242862 9.360577 10.447629 42 1 0 4.763424 8.531821 5.012634 43 1 0 5.075301 6.832096 5.440655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.047214 0.000000 3 F 5.659342 5.431870 0.000000 4 O 2.787681 4.926843 4.225683 0.000000 5 H 2.760680 4.448074 4.556858 0.964561 0.000000 6 N 6.854541 5.149048 5.403028 4.153471 4.679247 7 N 6.506589 5.189753 3.424510 4.004588 4.627384 8 N 5.341909 5.296632 3.598282 2.868165 3.626225 9 N 2.595714 7.614632 4.745859 4.191340 4.214087 10 N 9.328333 14.554926 11.564739 11.689500 11.572367 11 C 7.256550 5.074440 4.620421 4.568739 5.105758 12 C 5.614808 5.259225 4.833563 3.010016 3.677966 13 C 4.289985 5.763464 2.963246 2.344325 3.189057 14 C 3.325090 4.902439 2.839298 1.409658 1.948160 15 C 4.512549 3.610743 2.359825 2.456462 2.515585 16 C 5.013765 2.341886 3.626484 2.774625 2.483608 17 C 6.301022 1.342844 4.090558 4.157398 3.814000 18 C 7.037134 2.367988 3.630247 5.046519 4.814036 19 C 6.680914 3.600317 2.371265 4.850251 4.806522 20 C 5.529389 4.075037 1.364651 3.751648 3.867892 21 C 2.809333 5.807474 2.868469 2.389997 2.671748 22 C 1.769695 6.640984 4.181845 2.858386 2.949016 23 C 1.690052 8.364483 6.601937 4.428354 4.330530 24 C 2.555302 8.505841 6.069615 4.887230 4.829492 25 C 3.984870 9.724818 7.068443 6.342533 6.261033 26 C 4.674190 10.799382 8.418856 7.288948 7.175974 27 C 6.048752 11.969262 9.429441 8.624456 8.503451 28 C 6.750450 12.172626 9.283164 9.111495 9.006346 29 C 6.299909 11.236374 8.081224 8.380440 8.302899 30 C 4.993988 9.985006 6.883292 7.000250 6.938599 31 C 8.173000 13.478355 10.524961 10.534154 10.421675 32 H 8.281907 5.310185 5.160959 5.578156 6.049695 33 H 5.085793 5.648864 5.461335 2.696953 3.362093 34 H 4.721142 2.551192 4.517277 2.425970 1.986819 35 H 8.016625 2.593563 4.534792 6.083765 5.787701 36 H 3.753036 6.102642 2.208996 3.368145 3.633176 37 H 2.421021 9.124257 7.665421 5.199530 5.056581 38 H 4.384009 10.835732 8.799813 7.132097 7.007858 39 H 6.734830 12.824365 10.452366 9.407459 9.271526 40 H 7.131417 11.590197 8.212780 9.008862 8.943965 41 H 4.942083 9.313958 5.943857 6.566399 6.536915 42 H 4.922907 6.214561 2.327435 3.293059 4.054656 43 H 3.968051 6.627511 3.891376 2.490086 3.436593 6 7 8 9 10 6 N 0.000000 7 N 2.259058 0.000000 8 N 2.184281 1.351394 0.000000 9 N 7.974419 6.879038 6.040328 0.000000 10 N 15.541797 14.286089 13.536721 7.584294 0.000000 11 C 1.357510 1.316787 2.076760 7.940127 15.440284 12 C 1.315764 2.205701 1.345666 6.810284 14.351688 13 C 3.584025 2.421747 1.437812 4.703511 12.133331 14 C 4.255163 3.338894 2.455308 3.765424 11.340037 15 C 4.238832 3.165464 2.849661 4.616953 12.004316 16 C 4.108194 3.689566 3.427785 5.548009 12.853063 17 C 4.707683 4.247418 4.376303 6.592665 13.642736 18 C 5.415633 4.435742 4.862239 6.832541 13.612980 19 C 5.459032 3.961832 4.427995 6.114276 12.849287 20 C 4.904378 3.285438 3.448837 5.019308 12.063576 21 C 5.695825 4.534769 3.753685 2.374247 9.904367 22 C 6.711129 5.799140 4.863012 1.335828 8.877640 23 C 8.500434 7.970001 6.862315 2.299885 7.750569 24 C 8.871258 7.989276 7.030802 1.340654 6.842227 25 C 10.288750 9.284822 8.388582 2.432668 5.374177 26 C 11.309814 10.463006 9.482722 3.708864 4.818763 27 C 12.620550 11.673686 10.743529 4.846349 3.499141 28 C 13.000286 11.836959 11.030983 5.046268 2.586864 29 C 12.128728 10.814376 10.111318 4.202629 3.503085 30 C 10.761158 9.499701 8.763772 2.821338 4.821474 31 C 14.401256 13.182316 12.410043 6.442506 1.158718 32 H 2.145581 2.092183 3.114969 8.855551 16.307116 33 H 2.144345 3.227579 2.127810 6.642722 14.104942 34 H 3.952387 4.091138 3.570743 5.754519 13.085388 35 H 6.226163 5.333015 5.869399 7.741115 14.257549 36 H 6.175032 4.658856 4.145577 2.549082 9.697424 37 H 9.241417 8.880266 7.717136 3.332180 7.687865 38 H 11.177341 10.536517 9.463412 4.063950 5.616822 39 H 13.433200 12.585800 11.605106 5.807129 3.477492 40 H 12.606003 11.144344 10.552065 4.838509 3.483958 41 H 10.139811 8.737307 8.109675 2.454470 5.639452 42 H 4.200672 2.486263 2.045090 4.782475 11.975736 43 H 4.004791 3.236583 2.078591 4.666573 11.941979 11 12 13 14 15 11 C 0.000000 12 C 2.084437 0.000000 13 C 3.453467 2.515640 0.000000 14 C 4.237725 3.203302 1.543477 0.000000 15 C 3.952157 3.586315 2.540896 1.563297 0.000000 16 C 4.043192 3.696034 3.549630 2.561537 1.394291 17 C 4.429582 4.636979 4.679309 3.828358 2.392036 18 C 4.796920 5.408645 5.066556 4.355362 2.792459 19 C 4.665252 5.283158 4.387390 3.831263 2.395129 20 C 4.234388 4.445841 3.129584 2.573405 1.390431 21 C 5.580305 4.613976 2.510586 1.468524 2.417333 22 C 6.775532 5.533683 3.598684 2.560041 3.594718 23 C 8.821790 7.250450 5.670169 4.725814 5.816283 24 C 8.984308 7.651593 5.716978 4.780739 5.730663 25 C 10.335761 9.075546 7.033605 6.144003 6.998174 26 C 11.465524 10.062613 8.149823 7.277711 8.207145 27 C 12.719179 11.380233 9.382352 8.532077 9.396705 28 C 12.955132 11.800454 9.640576 8.811602 9.543920 29 C 11.972255 10.977198 8.722386 7.906699 8.531827 30 C 10.635146 9.606951 7.384521 6.537285 7.205949 31 C 14.322460 13.207098 11.011211 10.203709 10.894790 32 H 1.077018 3.123504 4.436190 5.183914 4.688830 33 H 3.141129 1.076057 2.845640 3.322474 4.000132 34 H 4.243375 3.474790 3.778441 2.786214 2.171969 35 H 5.570904 6.356618 6.137605 5.433727 3.870479 36 H 5.826135 5.203383 2.912030 2.183832 2.662874 37 H 9.667260 7.985402 6.581301 5.669854 6.774182 38 H 11.459793 9.910504 8.188068 7.323573 8.346719 39 H 13.599629 12.175469 10.260504 9.418780 10.327981 40 H 12.341199 11.502242 9.172466 8.397348 8.899923 41 H 9.906440 9.041954 6.746744 5.922042 6.466743 42 H 3.735410 3.332568 1.083584 2.172291 2.846590 43 H 4.123334 2.791413 1.088527 2.146697 3.470712 16 17 18 19 20 16 C 0.000000 17 C 1.383217 0.000000 18 C 2.426819 1.395005 0.000000 19 C 2.766458 2.370251 1.372861 0.000000 20 C 2.396520 2.732306 2.382478 1.360228 0.000000 21 C 3.540175 4.676338 4.974465 4.246738 2.979642 22 C 4.472482 5.646715 6.064587 5.451382 4.267679 23 C 6.403284 7.595962 8.191584 7.743789 6.631639 24 C 6.511704 7.599852 7.964664 7.351896 6.274556 25 C 7.810356 8.809215 9.052503 8.381433 7.380343 26 C 8.930982 9.965743 10.301861 9.698629 8.690054 27 C 10.150487 11.122293 11.366739 10.721601 9.768464 28 C 10.383726 11.254341 11.328010 10.592791 9.719231 29 C 9.443209 10.249895 10.209465 9.405236 8.572136 30 C 8.122272 8.986611 9.015263 8.227532 7.326578 31 C 11.740568 12.562998 12.574749 11.821489 10.999747 32 H 4.681334 4.777195 4.971351 4.923627 4.757697 33 H 4.033242 5.127073 6.056972 5.986679 5.063038 34 H 1.079101 2.123215 3.389754 3.843801 3.391025 35 H 3.388375 2.139210 1.084526 2.167361 3.379733 36 H 3.944283 4.863321 4.851976 3.891946 2.678764 37 H 7.254619 8.451216 9.125319 8.749273 7.655090 38 H 8.975665 10.078624 10.552822 10.035156 8.985254 39 H 11.031262 12.026965 12.331296 11.727434 10.763825 40 H 9.856143 10.565042 10.384204 9.518845 8.775199 41 H 7.454322 8.250893 8.166829 7.307636 6.443744 42 H 4.061336 5.011804 5.103530 4.177753 2.932275 43 H 4.392452 5.618053 6.104441 5.448474 4.159937 21 22 23 24 25 21 C 0.000000 22 C 1.382826 0.000000 23 C 3.793035 2.425034 0.000000 24 C 3.527406 2.222022 1.393115 0.000000 25 C 4.798575 3.597958 2.544308 1.468283 0.000000 26 C 6.015042 4.722031 3.012384 2.501616 1.397126 27 C 7.207962 5.974591 4.393093 3.767489 2.414540 28 C 7.398565 6.315926 5.202679 4.255386 2.787317 29 C 6.453387 5.531617 4.953050 3.747518 2.414461 30 C 5.091457 4.150597 3.779917 2.472142 1.397675 31 C 8.775956 7.728012 6.605693 5.683515 4.215462 32 H 6.484191 7.728417 9.833361 9.944572 11.271559 33 H 4.653199 5.332320 6.744769 7.321319 8.770743 34 H 3.867007 4.577250 6.213298 6.551022 7.915359 35 H 5.998910 7.045084 9.116412 8.856008 9.880029 36 H 1.080505 2.085884 4.455175 3.865677 4.915636 37 H 4.835816 3.483720 1.076972 2.223989 2.929048 38 H 6.196762 4.835501 2.706501 2.735155 2.157721 39 H 8.141763 6.862365 5.047390 4.641311 3.394985 40 H 6.931032 6.170198 5.894854 4.613006 3.395210 41 H 4.456864 3.756221 4.048090 2.657633 2.139977 42 H 2.695353 3.896861 6.108445 5.917587 7.108335 43 H 2.832606 3.576379 5.317495 5.502844 6.823002 26 27 28 29 30 26 C 0.000000 27 C 1.382035 0.000000 28 C 2.404001 1.397495 0.000000 29 C 2.783004 2.421319 1.397700 0.000000 30 C 2.410499 2.783389 2.404165 1.381727 0.000000 31 C 3.708796 2.445702 1.428146 2.448107 3.710288 32 H 12.435382 13.669022 13.850524 12.821035 11.501503 33 H 9.645806 10.994510 11.532416 10.818024 9.445474 34 H 8.921879 10.197375 10.571084 9.743369 8.401933 35 H 11.125229 12.142543 12.049067 10.913960 9.776236 36 H 6.239672 7.306166 7.292231 6.200657 4.906399 37 H 2.878592 4.208542 5.252180 5.286938 4.299238 38 H 1.080668 2.125146 3.377189 3.863581 3.396197 39 H 2.141969 1.080049 2.149792 3.398608 3.863415 40 H 3.863159 3.398522 2.149807 1.080178 2.141855 41 H 3.384334 3.863093 3.387746 2.141899 1.079801 42 H 8.305819 9.452750 9.564157 8.548780 7.265887 43 H 7.825866 9.078109 9.441939 8.634226 7.309175 31 32 33 34 35 31 C 0.000000 32 H 15.201165 0.000000 33 H 12.951884 4.152184 0.000000 34 H 11.955248 4.964256 3.560728 0.000000 35 H 13.251095 5.579642 7.024143 4.254083 0.000000 36 H 8.606782 6.629522 5.416630 4.505781 5.822568 37 H 6.582871 10.696237 7.375468 6.956321 10.033570 38 H 4.568866 12.464628 9.388443 8.837361 11.406358 39 H 2.663615 14.570585 11.724463 11.010626 13.108382 40 H 2.667043 13.135316 11.430806 10.256637 11.029512 41 H 4.586999 10.725040 8.990052 7.847399 8.914870 42 H 10.885325 4.574227 3.829846 4.517607 6.137535 43 H 10.816963 5.148439 2.784122 4.424754 7.181986 36 37 38 39 40 36 H 0.000000 37 H 5.529373 0.000000 38 H 6.592586 2.209891 0.000000 39 H 8.304801 4.652898 2.449317 0.000000 40 H 6.521685 6.307825 4.943704 4.288407 0.000000 41 H 4.095530 4.776707 4.284276 4.943136 2.476075 42 H 2.678932 7.081436 8.471526 10.381586 8.886876 43 H 3.385867 6.143138 7.773462 9.895077 9.165679 41 42 43 41 H 0.000000 42 H 6.528428 0.000000 43 H 6.793423 1.780319 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3366377 0.0584630 0.0557307 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.4822827936 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.4470368136 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-47478.chk" B after Tr= 0.000034 -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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 2483. Iteration 1 A*A^-1 deviation from orthogonality is 2.93D-15 for 3306 2645. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2483. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2831 1364. Error on total polarization charges = 0.00602 SCF Done: E(RPW6B95D3) = -1756.79213802 A.U. after 5 cycles NFock= 5 Conv=0.48D-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 -0.000000559 -0.000000081 -0.000000159 2 9 -0.000000992 0.000001124 0.000000392 3 9 0.000000417 -0.000000130 0.000000005 4 8 -0.000000819 -0.000000060 -0.000000264 5 1 -0.000000908 0.000000234 -0.000000099 6 7 -0.000001263 -0.000000476 -0.000000517 7 7 -0.000000515 -0.000000532 -0.000000393 8 7 -0.000000665 -0.000000574 -0.000000436 9 7 0.000000344 -0.000000064 0.000000069 10 7 0.000002025 0.000000129 0.000000505 11 6 -0.000000985 -0.000000489 -0.000000469 12 6 -0.000001250 -0.000000535 -0.000000542 13 6 -0.000000348 -0.000000588 -0.000000401 14 6 -0.000000386 -0.000000192 -0.000000137 15 6 -0.000000342 0.000000259 -0.000000010 16 6 -0.000000711 0.000000513 0.000000133 17 6 -0.000000607 0.000000828 0.000000307 18 6 -0.000000177 0.000000841 0.000000400 19 6 0.000000180 0.000000446 0.000000326 20 6 0.000000114 0.000000237 0.000000125 21 6 0.000000013 -0.000000103 -0.000000031 22 6 -0.000000025 -0.000000066 -0.000000101 23 6 -0.000000277 -0.000000052 -0.000000021 24 6 0.000000239 -0.000000020 0.000000015 25 6 0.000000622 -0.000000002 0.000000138 26 6 0.000000511 -0.000000008 0.000000135 27 6 0.000000899 -0.000000010 0.000000187 28 6 0.000001348 0.000000072 0.000000324 29 6 0.000001446 0.000000080 0.000000315 30 6 0.000001076 0.000000063 0.000000263 31 6 0.000001711 0.000000113 0.000000440 32 1 -0.000000909 -0.000000446 -0.000000428 33 1 -0.000001399 -0.000000545 -0.000000586 34 1 -0.000001031 0.000000530 0.000000055 35 1 -0.000000130 0.000001102 0.000000557 36 1 0.000000373 -0.000000152 0.000000001 37 1 -0.000000430 -0.000000028 -0.000000095 38 1 0.000000167 -0.000000043 0.000000010 39 1 0.000000806 0.000000016 0.000000183 40 1 0.000001805 0.000000113 0.000000447 41 1 0.000001150 0.000000046 0.000000277 42 1 -0.000000021 -0.000000719 -0.000000373 43 1 -0.000000496 -0.000000825 -0.000000547 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002025 RMS 0.000000593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000119 RMS 0.000000022 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= 2.32D-11 DEPred=-4.44D-12 R=-5.23D+00 Trust test=-5.23D+00 RLast= 7.97D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 0 0 0 ITU= 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00118 0.00374 0.00562 0.00670 0.01092 Eigenvalues --- 0.01192 0.01448 0.01524 0.01620 0.01842 Eigenvalues --- 0.01854 0.01887 0.01987 0.02093 0.02122 Eigenvalues --- 0.02124 0.02156 0.02182 0.02189 0.02216 Eigenvalues --- 0.02229 0.02235 0.02254 0.02260 0.02309 Eigenvalues --- 0.02316 0.02379 0.02430 0.02508 0.02523 Eigenvalues --- 0.02589 0.03442 0.04340 0.05220 0.05444 Eigenvalues --- 0.05612 0.06220 0.06337 0.07063 0.07480 Eigenvalues --- 0.08066 0.08121 0.09301 0.12795 0.13340 Eigenvalues --- 0.15384 0.15740 0.15838 0.15917 0.15987 Eigenvalues --- 0.16002 0.16007 0.16011 0.16043 0.16127 Eigenvalues --- 0.16250 0.16658 0.19948 0.21680 0.22053 Eigenvalues --- 0.22840 0.23067 0.23343 0.23425 0.23656 Eigenvalues --- 0.23944 0.24360 0.24790 0.24909 0.24939 Eigenvalues --- 0.25208 0.25849 0.25875 0.26305 0.26692 Eigenvalues --- 0.27597 0.31336 0.33003 0.34352 0.34673 Eigenvalues --- 0.34937 0.35396 0.35500 0.35800 0.35862 Eigenvalues --- 0.35884 0.35951 0.35999 0.36098 0.36286 Eigenvalues --- 0.36454 0.36566 0.37041 0.38380 0.39857 Eigenvalues --- 0.40607 0.41202 0.41747 0.42306 0.43012 Eigenvalues --- 0.43751 0.44637 0.45067 0.46122 0.46270 Eigenvalues --- 0.46810 0.47257 0.47452 0.47828 0.49460 Eigenvalues --- 0.49959 0.51695 0.52344 0.52817 0.53536 Eigenvalues --- 0.53623 0.54434 0.54755 0.56347 0.57064 Eigenvalues --- 0.60987 0.67491 1.28703 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 232 231 230 229 228 227 226 225 224 223 RFO step: Lambda=-4.94653534D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.17850229D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001751 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34424 0.00000 0.00000 0.00000 0.00000 3.34424 R2 3.19374 0.00000 0.00000 0.00000 0.00000 3.19374 R3 2.53761 -0.00000 0.00000 -0.00000 -0.00000 2.53761 R4 2.57882 -0.00000 0.00000 -0.00000 -0.00000 2.57882 R5 1.82276 0.00000 0.00000 0.00000 0.00000 1.82276 R6 2.66387 -0.00000 0.00000 -0.00000 -0.00000 2.66387 R7 2.56532 0.00000 0.00000 -0.00000 -0.00000 2.56532 R8 2.48643 -0.00000 0.00000 -0.00000 -0.00000 2.48643 R9 2.55376 -0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48837 0.00000 0.00000 0.00000 0.00000 2.48837 R11 2.54294 0.00000 0.00000 0.00000 0.00000 2.54294 R12 2.71707 -0.00000 0.00000 -0.00000 -0.00000 2.71707 R13 2.52435 0.00000 0.00000 0.00000 0.00000 2.52435 R14 2.53347 0.00000 0.00000 -0.00000 -0.00000 2.53347 R15 2.18966 0.00000 0.00000 0.00000 0.00000 2.18966 R16 2.03527 -0.00000 0.00000 -0.00000 -0.00000 2.03527 R17 2.03345 0.00000 0.00000 -0.00000 -0.00000 2.03345 R18 2.91675 -0.00000 0.00000 0.00000 0.00000 2.91675 R19 2.04768 -0.00000 0.00000 -0.00000 -0.00000 2.04768 R20 2.05702 -0.00000 0.00000 -0.00000 -0.00000 2.05702 R21 2.95420 0.00000 0.00000 0.00000 0.00000 2.95420 R22 2.77511 0.00000 0.00000 0.00000 0.00000 2.77511 R23 2.63483 0.00000 0.00000 -0.00000 -0.00000 2.63483 R24 2.62753 0.00000 0.00000 -0.00000 -0.00000 2.62753 R25 2.61390 -0.00000 0.00000 0.00000 0.00000 2.61390 R26 2.03921 -0.00000 0.00000 -0.00000 -0.00000 2.03921 R27 2.63618 -0.00000 0.00000 -0.00000 -0.00000 2.63618 R28 2.59433 -0.00000 0.00000 -0.00000 -0.00000 2.59433 R29 2.04946 -0.00000 0.00000 -0.00000 -0.00000 2.04946 R30 2.57046 -0.00000 0.00000 -0.00000 -0.00000 2.57046 R31 2.61316 0.00000 0.00000 0.00000 0.00000 2.61316 R32 2.04186 -0.00000 0.00000 -0.00000 -0.00000 2.04186 R33 2.63261 -0.00000 0.00000 -0.00000 -0.00000 2.63261 R34 2.03518 0.00000 0.00000 0.00000 0.00000 2.03518 R35 2.77465 0.00000 0.00000 -0.00000 -0.00000 2.77465 R36 2.64018 0.00000 0.00000 0.00000 0.00000 2.64018 R37 2.64122 0.00000 0.00000 -0.00000 -0.00000 2.64122 R38 2.61167 -0.00000 0.00000 -0.00000 -0.00000 2.61167 R39 2.04217 -0.00000 0.00000 0.00000 0.00000 2.04217 R40 2.64088 0.00000 0.00000 0.00000 0.00000 2.64088 R41 2.04100 0.00000 0.00000 0.00000 0.00000 2.04100 R42 2.64127 0.00000 0.00000 0.00000 0.00000 2.64127 R43 2.69881 0.00000 0.00000 0.00000 0.00000 2.69881 R44 2.61109 -0.00000 0.00000 -0.00000 -0.00000 2.61109 R45 2.04124 0.00000 0.00000 0.00000 0.00000 2.04124 R46 2.04053 -0.00000 0.00000 0.00000 0.00000 2.04053 A1 1.55286 0.00000 0.00000 0.00000 0.00000 1.55286 A2 1.89948 -0.00000 0.00000 -0.00000 -0.00000 1.89948 A3 1.78828 0.00000 0.00000 0.00000 0.00000 1.78828 A4 1.78391 -0.00000 0.00000 0.00000 0.00000 1.78391 A5 1.91521 0.00000 0.00000 -0.00000 -0.00000 1.91521 A6 2.10281 0.00000 0.00000 0.00000 0.00000 2.10281 A7 2.25650 -0.00000 0.00000 -0.00000 -0.00000 2.25650 A8 1.95894 0.00000 0.00000 -0.00000 -0.00000 1.95894 A9 2.01197 -0.00000 0.00000 -0.00000 -0.00000 2.01197 A10 2.15007 0.00000 0.00000 0.00000 0.00000 2.15007 A11 2.12112 -0.00000 0.00000 -0.00000 -0.00000 2.12112 A12 1.92524 -0.00000 0.00000 -0.00000 -0.00000 1.92524 A13 2.21875 0.00000 0.00000 -0.00000 -0.00000 2.21875 A14 2.13919 0.00000 0.00000 0.00000 0.00000 2.13919 A15 1.93450 -0.00000 0.00000 -0.00000 -0.00000 1.93450 A16 1.87756 0.00000 0.00000 0.00000 0.00000 1.87756 A17 1.91910 0.00000 0.00000 -0.00000 -0.00000 1.91910 A18 1.92570 0.00000 0.00000 0.00000 0.00000 1.92570 A19 1.88581 0.00000 0.00000 -0.00000 -0.00000 1.88581 A20 1.92151 -0.00000 0.00000 0.00000 0.00000 1.92151 A21 1.83263 -0.00000 0.00000 -0.00000 -0.00000 1.83263 A22 1.94308 -0.00000 0.00000 -0.00000 -0.00000 1.94308 A23 1.95931 0.00000 0.00000 0.00000 0.00000 1.95931 A24 1.91532 0.00000 0.00000 -0.00000 -0.00000 1.91532 A25 1.97051 -0.00000 0.00000 -0.00000 -0.00000 1.97051 A26 1.84494 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A45 2.01020 -0.00000 0.00000 -0.00000 -0.00000 2.01020 A46 1.96628 -0.00000 0.00000 -0.00000 -0.00000 1.96628 A47 2.19193 0.00000 0.00000 0.00000 0.00000 2.19193 A48 2.12377 -0.00000 0.00000 -0.00000 -0.00000 2.12377 A49 1.94758 -0.00000 0.00000 -0.00000 -0.00000 1.94758 A50 2.10236 0.00000 0.00000 0.00000 0.00000 2.10236 A51 2.23321 0.00000 0.00000 -0.00000 -0.00000 2.23321 A52 1.99908 0.00000 0.00000 0.00000 0.00000 1.99908 A53 2.09328 0.00000 0.00000 0.00000 0.00000 2.09328 A54 2.19076 -0.00000 0.00000 -0.00000 -0.00000 2.19076 A55 2.12246 0.00000 0.00000 -0.00000 -0.00000 2.12246 A56 2.08037 -0.00000 0.00000 0.00000 0.00000 2.08037 A57 2.08036 0.00000 0.00000 0.00000 0.00000 2.08036 A58 2.10554 0.00000 0.00000 -0.00000 -0.00000 2.10554 A59 2.10442 -0.00000 0.00000 -0.00000 -0.00000 2.10442 A60 2.07321 0.00000 0.00000 0.00000 0.00000 2.07321 A61 2.08986 -0.00000 0.00000 -0.00000 -0.00000 2.08986 A62 2.10170 0.00000 0.00000 0.00000 0.00000 2.10170 A63 2.09162 0.00000 0.00000 -0.00000 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0.00000 0.00822 D27 -3.08352 0.00000 0.00000 0.00000 0.00000 -3.08352 D28 -0.01022 -0.00000 0.00000 -0.00000 -0.00000 -0.01022 D29 -3.14069 -0.00000 0.00000 0.00000 0.00000 -3.14069 D30 1.21083 -0.00000 0.00000 -0.00000 -0.00000 1.21083 D31 -0.87924 -0.00000 0.00000 -0.00000 -0.00000 -0.87924 D32 -2.93236 0.00000 0.00000 -0.00000 -0.00000 -2.93236 D33 -2.99446 -0.00000 0.00000 -0.00000 -0.00000 -2.99446 D34 1.19865 0.00000 0.00000 -0.00000 -0.00000 1.19865 D35 -0.85447 0.00000 0.00000 -0.00000 -0.00000 -0.85447 D36 -0.89297 -0.00000 0.00000 -0.00000 -0.00000 -0.89297 D37 -2.98304 0.00000 0.00000 -0.00000 -0.00000 -2.98304 D38 1.24702 0.00000 0.00000 -0.00000 -0.00000 1.24702 D39 -0.07081 0.00000 0.00000 -0.00000 -0.00000 -0.07081 D40 -3.11477 0.00000 0.00000 -0.00000 -0.00000 -3.11477 D41 1.95042 -0.00000 0.00000 -0.00000 -0.00000 1.95042 D42 -1.09354 -0.00000 0.00000 -0.00000 -0.00000 -1.09354 D43 -2.20288 -0.00000 0.00000 -0.00000 -0.00000 -2.20289 D44 1.03634 -0.00000 0.00000 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D63 -3.10264 -0.00000 0.00000 -0.00000 -0.00000 -3.10264 D64 0.10828 -0.00000 0.00000 -0.00000 -0.00000 0.10828 D65 0.10687 -0.00000 0.00000 -0.00000 -0.00000 0.10687 D66 -2.96539 0.00000 0.00000 -0.00000 -0.00000 -2.96539 D67 -0.04617 0.00000 0.00000 0.00000 0.00000 -0.04617 D68 3.02264 0.00000 0.00000 0.00000 0.00000 3.02264 D69 3.03001 0.00000 0.00000 -0.00000 -0.00000 3.03001 D70 -0.05150 -0.00000 0.00000 -0.00000 -0.00000 -0.05150 D71 0.09394 0.00000 0.00000 0.00000 0.00000 0.09394 D72 -3.10423 0.00000 0.00000 -0.00000 -0.00000 -3.10423 D73 -3.07043 0.00000 0.00000 0.00000 0.00000 -3.07043 D74 0.01459 0.00000 0.00000 -0.00000 -0.00000 0.01459 D75 0.00762 -0.00000 0.00000 0.00000 0.00000 0.00763 D76 3.13738 0.00000 0.00000 -0.00000 -0.00000 3.13737 D77 -3.12421 0.00000 0.00000 0.00000 0.00000 -3.12421 D78 0.00554 0.00000 0.00000 0.00000 0.00000 0.00554 D79 -3.06107 0.00000 0.00000 0.00003 0.00003 -3.06105 D80 0.08037 0.00000 0.00000 0.00003 0.00003 0.08039 D81 0.09295 0.00000 0.00000 0.00003 0.00003 0.09298 D82 -3.04880 0.00000 0.00000 0.00003 0.00003 -3.04877 D83 -3.13844 -0.00000 0.00000 0.00000 0.00000 -3.13844 D84 0.01037 0.00000 0.00000 0.00000 0.00000 0.01037 D85 0.00330 -0.00000 0.00000 0.00000 0.00000 0.00331 D86 -3.13107 0.00000 0.00000 0.00000 0.00000 -3.13107 D87 3.13867 -0.00000 0.00000 -0.00000 -0.00000 3.13867 D88 -0.00176 0.00000 0.00000 -0.00000 -0.00000 -0.00176 D89 -0.00307 -0.00000 0.00000 -0.00000 -0.00000 -0.00307 D90 3.13969 0.00000 0.00000 -0.00000 -0.00000 3.13968 D91 -0.00119 0.00000 0.00000 -0.00000 -0.00000 -0.00119 D92 -3.14033 0.00000 0.00000 0.00000 0.00000 -3.14033 D93 3.13331 0.00000 0.00000 -0.00000 -0.00000 3.13330 D94 -0.00583 -0.00000 0.00000 -0.00000 -0.00000 -0.00583 D95 -0.00119 -0.00000 0.00000 -0.00000 -0.00000 -0.00119 D96 3.14154 -0.00000 0.00000 -0.00000 -0.00000 3.14154 D97 3.13796 -0.00000 0.00000 -0.00000 -0.00000 3.13796 D98 -0.00250 -0.00000 0.00000 -0.00000 -0.00000 -0.00250 D99 0.00142 -0.00000 0.00000 0.00000 0.00000 0.00142 D100 -3.14100 -0.00000 0.00000 0.00000 0.00000 -3.14100 D101 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D102 -0.00054 -0.00000 0.00000 -0.00000 -0.00000 -0.00054 D103 0.00073 0.00000 0.00000 0.00000 0.00000 0.00073 D104 3.14114 -0.00000 0.00000 0.00000 0.00000 3.14114 D105 -3.14003 0.00000 0.00000 0.00000 0.00000 -3.14003 D106 0.00038 -0.00000 0.00000 0.00000 0.00000 0.00038 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=-2.503887D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230415 5.330083 7.763596 2 9 0 -0.203579 7.355443 1.467814 3 9 0 3.054941 10.102379 4.835543 4 8 0 2.795738 5.892481 5.092399 5 1 0 1.848578 5.713664 5.056487 6 7 0 4.825372 6.250006 1.486283 7 7 0 4.794782 8.246440 2.543004 8 7 0 4.713262 7.233236 3.433531 9 7 0 1.924306 7.702738 8.770838 10 7 0 -0.168175 9.200035 15.905342 11 6 0 4.864257 7.603933 1.395709 12 6 0 4.719665 6.055147 2.783237 13 6 0 4.478086 7.503263 4.826040 14 6 0 2.992691 7.285279 5.184377 15 6 0 2.086296 8.055942 4.170265 16 6 0 1.291248 7.347100 3.270549 17 6 0 0.557317 8.048042 2.330701 18 6 0 0.529608 9.442653 2.312420 19 6 0 1.357726 10.111261 3.179560 20 6 0 2.141006 9.441475 4.067298 21 6 0 2.641612 7.810410 6.510102 22 6 0 2.259315 7.094468 7.629692 23 6 0 1.765543 5.490817 9.380487 24 6 0 1.654978 6.829082 9.751420 25 6 0 1.266451 7.316553 11.080809 26 6 0 1.070484 6.442319 12.152849 27 6 0 0.701262 6.922708 13.394993 28 6 0 0.523252 8.296111 13.582259 29 6 0 0.719688 9.179044 12.516705 30 6 0 1.088483 8.688656 11.278690 31 6 0 0.141666 8.795877 14.864534 32 1 0 4.952243 8.129949 0.460009 33 1 0 4.647776 5.110989 3.294408 34 1 0 1.281008 6.268628 3.235134 35 1 0 -0.185312 9.941275 1.667081 36 1 0 2.660967 8.883475 6.635187 37 1 0 1.585618 4.618594 9.986064 38 1 0 1.211455 5.378270 12.027272 39 1 0 0.551851 6.243780 14.221577 40 1 0 0.581586 10.239928 12.665829 41 1 0 1.242808 9.360572 10.447616 42 1 0 4.763428 8.531813 5.012636 43 1 0 5.075297 6.832087 5.440656 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.047217 0.000000 3 F 5.659342 5.431870 0.000000 4 O 2.787683 4.926842 4.225684 0.000000 5 H 2.760684 4.448073 4.556858 0.964561 0.000000 6 N 6.854540 5.149046 5.403031 4.153470 4.679244 7 N 6.506589 5.189751 3.424513 4.004586 4.627382 8 N 5.341909 5.296631 3.598284 2.868164 3.626224 9 N 2.595714 7.614635 4.745858 4.191340 4.214090 10 N 9.328333 14.554930 11.564738 11.689501 11.572370 11 C 7.256549 5.074436 4.620424 4.568737 5.105755 12 C 5.614807 5.259224 4.833565 3.010014 3.677964 13 C 4.289985 5.763463 2.963248 2.344325 3.189057 14 C 3.325090 4.902439 2.839298 1.409658 1.948159 15 C 4.512550 3.610743 2.359825 2.456462 2.515585 16 C 5.013767 2.341886 3.626484 2.774625 2.483607 17 C 6.301025 1.342844 4.090558 4.157397 3.813999 18 C 7.037137 2.367988 3.630247 5.046518 4.814035 19 C 6.680916 3.600317 2.371265 4.850251 4.806521 20 C 5.529391 4.075037 1.364650 3.751648 3.867892 21 C 2.809333 5.807475 2.868469 2.389997 2.671749 22 C 1.769695 6.640986 4.181845 2.858387 2.949018 23 C 1.690052 8.364488 6.601937 4.428355 4.330535 24 C 2.555302 8.505845 6.069615 4.887231 4.829496 25 C 3.984870 9.724822 7.068442 6.342535 6.261036 26 C 4.674190 10.799398 8.418853 7.288949 7.175983 27 C 6.048752 11.969277 9.429439 8.624457 8.503459 28 C 6.750450 12.172630 9.283163 9.111496 9.006349 29 C 6.299908 11.236366 8.081226 8.380441 8.302897 30 C 4.993987 9.984997 6.883293 7.000251 6.938597 31 C 8.173000 13.478358 10.524961 10.534155 10.421678 32 H 8.281906 5.310181 5.160962 5.578154 6.049692 33 H 5.085792 5.648864 5.461337 2.696952 3.362091 34 H 4.721145 2.551192 4.517277 2.425969 1.986818 35 H 8.016628 2.593563 4.534792 6.083765 5.787700 36 H 3.753036 6.102643 2.208996 3.368145 3.633177 37 H 2.421021 9.124261 7.665421 5.199532 5.056586 38 H 4.384009 10.835759 8.799808 7.132098 7.007871 39 H 6.734830 12.824388 10.452363 9.407461 9.271537 40 H 7.131417 11.590180 8.212782 9.008862 8.943960 41 H 4.942082 9.313937 5.943860 6.566399 6.536908 42 H 4.922907 6.214560 2.327437 3.293059 4.054656 43 H 3.968050 6.627511 3.891377 2.490086 3.436593 6 7 8 9 10 6 N 0.000000 7 N 2.259058 0.000000 8 N 2.184281 1.351394 0.000000 9 N 7.974419 6.879038 6.040327 0.000000 10 N 15.541797 14.286090 13.536721 7.584295 0.000000 11 C 1.357510 1.316787 2.076760 7.940126 15.440284 12 C 1.315764 2.205701 1.345666 6.810283 14.351688 13 C 3.584025 2.421747 1.437812 4.703511 12.133331 14 C 4.255163 3.338894 2.455308 3.765424 11.340038 15 C 4.238832 3.165464 2.849662 4.616955 12.004318 16 C 4.108193 3.689564 3.427784 5.548011 12.853066 17 C 4.707682 4.247416 4.376302 6.592668 13.642739 18 C 5.415633 4.435741 4.862239 6.832543 13.612983 19 C 5.459033 3.961832 4.427996 6.114277 12.849289 20 C 4.904379 3.285439 3.448838 5.019308 12.063577 21 C 5.695825 4.534769 3.753685 2.374247 9.904368 22 C 6.711128 5.799140 4.863012 1.335828 8.877641 23 C 8.500434 7.970001 6.862314 2.299885 7.750568 24 C 8.871258 7.989276 7.030801 1.340654 6.842227 25 C 10.288749 9.284822 8.388582 2.432668 5.374177 26 C 11.309810 10.463000 9.482716 3.708864 4.818763 27 C 12.620546 11.673682 10.743524 4.846349 3.499141 28 C 13.000286 11.836959 11.030983 5.046268 2.586864 29 C 12.128731 10.814382 10.111323 4.202630 3.503085 30 C 10.761161 9.499706 8.763778 2.821340 4.821474 31 C 14.401256 13.182317 12.410044 6.442507 1.158718 32 H 2.145581 2.092183 3.114969 8.855551 16.307117 33 H 2.144345 3.227579 2.127810 6.642721 14.104941 34 H 3.952384 4.091135 3.570741 5.754522 13.085391 35 H 6.226163 5.333014 5.869399 7.741117 14.257553 36 H 6.175032 4.658856 4.145577 2.549081 9.697424 37 H 9.241417 8.880267 7.717137 3.332180 7.687863 38 H 11.177333 10.536506 9.463400 4.063948 5.616822 39 H 13.433195 12.585792 11.605098 5.807129 3.477492 40 H 12.606008 11.144353 10.552075 4.838511 3.483958 41 H 10.139817 8.737317 8.109686 2.454473 5.639452 42 H 4.200672 2.486263 2.045090 4.782474 11.975737 43 H 4.004790 3.236583 2.078591 4.666571 11.941978 11 12 13 14 15 11 C 0.000000 12 C 2.084437 0.000000 13 C 3.453467 2.515639 0.000000 14 C 4.237725 3.203301 1.543477 0.000000 15 C 3.952156 3.586315 2.540896 1.563297 0.000000 16 C 4.043189 3.696032 3.549630 2.561537 1.394291 17 C 4.429580 4.636978 4.679309 3.828358 2.392036 18 C 4.796919 5.408645 5.066556 4.355362 2.792459 19 C 4.665253 5.283159 4.387390 3.831263 2.395129 20 C 4.234389 4.445842 3.129584 2.573405 1.390431 21 C 5.580305 4.613976 2.510586 1.468524 2.417333 22 C 6.775531 5.533682 3.598684 2.560042 3.594719 23 C 8.821790 7.250449 5.670169 4.725814 5.816285 24 C 8.984307 7.651591 5.716977 4.780739 5.730664 25 C 10.335761 9.075545 7.033604 6.144004 6.998175 26 C 11.465519 10.062607 8.149815 7.277710 8.207150 27 C 12.719176 11.380228 9.382346 8.532076 9.396710 28 C 12.955132 11.800453 9.640576 8.811602 9.543921 29 C 11.972259 10.977201 8.722392 7.906700 8.531825 30 C 10.635150 9.606954 7.384529 6.537287 7.205947 31 C 14.322460 13.207097 11.011211 10.203709 10.894792 32 H 1.077018 3.123504 4.436190 5.183914 4.688829 33 H 3.141129 1.076057 2.845640 3.322474 4.000132 34 H 4.243371 3.474787 3.778440 2.786214 2.171969 35 H 5.570902 6.356618 6.137605 5.433727 3.870479 36 H 5.826135 5.203383 2.912030 2.183831 2.662874 37 H 9.667261 7.985403 6.581302 5.669855 6.774184 38 H 11.459785 9.910493 8.188053 7.323571 8.346726 39 H 13.599623 12.175462 10.260494 9.418779 10.327988 40 H 12.341206 11.502248 9.172478 8.397351 8.899919 41 H 9.906448 9.041962 6.746758 5.922045 6.466736 42 H 3.735411 3.332568 1.083584 2.172291 2.846590 43 H 4.123334 2.791412 1.088527 2.146697 3.470712 16 17 18 19 20 16 C 0.000000 17 C 1.383217 0.000000 18 C 2.426819 1.395005 0.000000 19 C 2.766457 2.370251 1.372861 0.000000 20 C 2.396520 2.732306 2.382478 1.360228 0.000000 21 C 3.540176 4.676340 4.974466 4.246738 2.979643 22 C 4.472483 5.646717 6.064589 5.451383 4.267680 23 C 6.403287 7.595966 8.191587 7.743791 6.631640 24 C 6.511707 7.599855 7.964667 7.351897 6.274557 25 C 7.810359 8.809219 9.052506 8.381434 7.380343 26 C 8.930993 9.965756 10.301873 9.698637 8.690057 27 C 10.150496 11.122305 11.366750 10.721608 9.768467 28 C 10.383729 11.254345 11.328013 10.592793 9.719232 29 C 9.443204 10.249888 10.209458 9.405232 8.572134 30 C 8.122266 8.986603 9.015256 8.227527 7.326576 31 C 11.740570 12.563001 12.574752 11.821491 10.999748 32 H 4.681331 4.777192 4.971349 4.923627 4.757697 33 H 4.033242 5.127072 6.056973 5.986680 5.063040 34 H 1.079101 2.123215 3.389754 3.843800 3.391025 35 H 3.388375 2.139210 1.084526 2.167361 3.379733 36 H 3.944283 4.863322 4.851977 3.891947 2.678764 37 H 7.254622 8.451219 9.125322 8.749275 7.655092 38 H 8.975681 10.078645 10.552842 10.035168 8.985259 39 H 11.031275 12.026983 12.331313 11.727445 10.763830 40 H 9.856134 10.565029 10.384191 9.518836 8.775195 41 H 7.454309 8.250876 8.166811 7.307625 6.443738 42 H 4.061335 5.011804 5.103530 4.177754 2.932276 43 H 4.392451 5.618052 6.104441 5.448474 4.159938 21 22 23 24 25 21 C 0.000000 22 C 1.382826 0.000000 23 C 3.793036 2.425034 0.000000 24 C 3.527406 2.222022 1.393115 0.000000 25 C 4.798575 3.597958 2.544307 1.468283 0.000000 26 C 6.015041 4.722030 3.012384 2.501616 1.397126 27 C 7.207961 5.974590 4.393093 3.767488 2.414540 28 C 7.398565 6.315926 5.202678 4.255386 2.787317 29 C 6.453389 5.531618 4.953049 3.747518 2.414461 30 C 5.091460 4.150599 3.779915 2.472142 1.397675 31 C 8.775957 7.728012 6.605692 5.683514 4.215462 32 H 6.484191 7.728417 9.833361 9.944572 11.271559 33 H 4.653199 5.332319 6.744768 7.321318 8.770742 34 H 3.867008 4.577252 6.213302 6.551026 7.915363 35 H 5.998911 7.045086 9.116416 8.856012 9.880033 36 H 1.080505 2.085884 4.455175 3.865676 4.915635 37 H 4.835817 3.483720 1.076972 2.223988 2.929047 38 H 6.196759 4.835499 2.706502 2.735155 2.157721 39 H 8.141761 6.862364 5.047390 4.641311 3.394985 40 H 6.931035 6.170200 5.894852 4.613006 3.395210 41 H 4.456868 3.756223 4.048089 2.657633 2.139977 42 H 2.695353 3.896861 6.108444 5.917586 7.108334 43 H 2.832605 3.576378 5.317494 5.502842 6.823000 26 27 28 29 30 26 C 0.000000 27 C 1.382035 0.000000 28 C 2.404001 1.397495 0.000000 29 C 2.783004 2.421319 1.397700 0.000000 30 C 2.410499 2.783389 2.404165 1.381727 0.000000 31 C 3.708796 2.445703 1.428146 2.448107 3.710288 32 H 12.435379 13.669019 13.850524 12.821038 11.501506 33 H 9.645800 10.994505 11.532415 10.818027 9.445477 34 H 8.921891 10.197385 10.571087 9.743365 8.401928 35 H 11.125244 12.142557 12.049071 10.913952 9.776228 36 H 6.239670 7.306164 7.292232 6.200659 4.906402 37 H 2.878592 4.208541 5.252178 5.286935 4.299235 38 H 1.080668 2.125146 3.377189 3.863582 3.396197 39 H 2.141969 1.080049 2.149792 3.398608 3.863415 40 H 3.863159 3.398522 2.149807 1.080178 2.141855 41 H 3.384334 3.863093 3.387746 2.141900 1.079801 42 H 8.305809 9.452742 9.564157 8.548788 7.265897 43 H 7.825854 9.078099 9.441938 8.634234 7.309185 31 32 33 34 35 31 C 0.000000 32 H 15.201166 0.000000 33 H 12.951883 4.152184 0.000000 34 H 11.955251 4.964251 3.560726 0.000000 35 H 13.251099 5.579640 7.024144 4.254083 0.000000 36 H 8.606783 6.629522 5.416629 4.505782 5.822570 37 H 6.582868 10.696237 7.375468 6.956325 10.033574 38 H 4.568867 12.464621 9.388432 8.837379 11.406381 39 H 2.663615 14.570580 11.724455 11.010641 13.108403 40 H 2.667043 13.135322 11.430812 10.256628 11.029496 41 H 4.586999 10.725047 8.990059 7.847387 8.914850 42 H 10.885325 4.574227 3.829846 4.517606 6.137535 43 H 10.816962 5.148439 2.784121 4.424753 7.181986 36 37 38 39 40 36 H 0.000000 37 H 5.529373 0.000000 38 H 6.592581 2.209895 0.000000 39 H 8.304798 4.652899 2.449318 0.000000 40 H 6.521690 6.307821 4.943704 4.288407 0.000000 41 H 4.095536 4.776704 4.284276 4.943136 2.476075 42 H 2.678932 7.081437 8.471509 10.381573 8.886890 43 H 3.385866 6.143138 7.773440 9.895061 9.165694 41 42 43 41 H 0.000000 42 H 6.528446 0.000000 43 H 6.793443 1.780319 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3366378 0.0584630 0.0557306 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.4821729249 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.4469269453 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-47478.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= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3033. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 2004 735. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 366. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2127 384. Error on total polarization charges = 0.00602 SCF Done: E(RPW6B95D3) = -1756.79213802 A.U. after 5 cycles NFock= 5 Conv=0.35D-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 -0.000000581 -0.000000076 -0.000000168 2 9 -0.000000988 0.000001115 0.000000374 3 9 0.000000485 -0.000000145 0.000000042 4 8 -0.000000869 -0.000000086 -0.000000187 5 1 -0.000000904 0.000000217 -0.000000056 6 7 -0.000001388 -0.000000478 -0.000000558 7 7 -0.000000537 -0.000000547 -0.000000399 8 7 -0.000000724 -0.000000568 -0.000000474 9 7 0.000000353 -0.000000035 0.000000040 10 7 0.000002023 0.000000131 0.000000502 11 6 -0.000000876 -0.000000477 -0.000000439 12 6 -0.000001130 -0.000000527 -0.000000524 13 6 -0.000000401 -0.000000593 -0.000000388 14 6 -0.000000389 -0.000000108 -0.000000177 15 6 -0.000000289 0.000000170 0.000000081 16 6 -0.000000665 0.000000535 0.000000136 17 6 -0.000000637 0.000000824 0.000000301 18 6 -0.000000192 0.000000831 0.000000402 19 6 0.000000162 0.000000542 0.000000285 20 6 0.000000092 0.000000163 0.000000125 21 6 -0.000000001 -0.000000148 -0.000000096 22 6 -0.000000045 -0.000000089 -0.000000020 23 6 -0.000000231 -0.000000041 -0.000000114 24 6 0.000000235 -0.000000040 0.000000047 25 6 0.000000609 0.000000001 0.000000133 26 6 0.000000523 -0.000000011 0.000000082 27 6 0.000000864 0.000000048 0.000000209 28 6 0.000001344 0.000000066 0.000000330 29 6 0.000001450 0.000000078 0.000000380 30 6 0.000001092 0.000000031 0.000000248 31 6 0.000001730 0.000000091 0.000000402 32 1 -0.000000916 -0.000000448 -0.000000435 33 1 -0.000001391 -0.000000541 -0.000000586 34 1 -0.000001041 0.000000530 0.000000062 35 1 -0.000000137 0.000001097 0.000000555 36 1 0.000000358 -0.000000128 0.000000006 37 1 -0.000000420 -0.000000019 -0.000000114 38 1 0.000000153 -0.000000043 0.000000010 39 1 0.000000799 0.000000014 0.000000177 40 1 0.000001814 0.000000111 0.000000446 41 1 0.000001164 0.000000057 0.000000272 42 1 -0.000000020 -0.000000680 -0.000000375 43 1 -0.000000479 -0.000000823 -0.000000536 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002023 RMS 0.000000593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000090 RMS 0.000000018 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= -2.77D-11 DEPred=-2.50D-12 R= 1.11D+01 Trust test= 1.11D+01 RLast= 5.89D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 0 0 ITU= 0 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 ITU= -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00118 0.00374 0.00562 0.00670 0.01092 Eigenvalues --- 0.01192 0.01448 0.01524 0.01620 0.01842 Eigenvalues --- 0.01854 0.01887 0.01987 0.02093 0.02122 Eigenvalues --- 0.02124 0.02156 0.02182 0.02189 0.02216 Eigenvalues --- 0.02229 0.02235 0.02254 0.02260 0.02309 Eigenvalues --- 0.02316 0.02379 0.02430 0.02508 0.02523 Eigenvalues --- 0.02589 0.03442 0.04340 0.05220 0.05444 Eigenvalues --- 0.05612 0.06220 0.06337 0.07063 0.07480 Eigenvalues --- 0.08066 0.08121 0.09301 0.12795 0.13340 Eigenvalues --- 0.15384 0.15740 0.15838 0.15917 0.15987 Eigenvalues --- 0.16002 0.16007 0.16011 0.16043 0.16127 Eigenvalues --- 0.16250 0.16658 0.19948 0.21680 0.22053 Eigenvalues --- 0.22840 0.23067 0.23343 0.23425 0.23656 Eigenvalues --- 0.23944 0.24360 0.24790 0.24909 0.24939 Eigenvalues --- 0.25208 0.25849 0.25875 0.26305 0.26692 Eigenvalues --- 0.27597 0.31336 0.33003 0.34352 0.34673 Eigenvalues --- 0.34937 0.35396 0.35500 0.35800 0.35862 Eigenvalues --- 0.35884 0.35951 0.35999 0.36098 0.36286 Eigenvalues --- 0.36454 0.36566 0.37041 0.38380 0.39857 Eigenvalues --- 0.40607 0.41202 0.41747 0.42306 0.43012 Eigenvalues --- 0.43751 0.44637 0.45067 0.46122 0.46270 Eigenvalues --- 0.46810 0.47257 0.47452 0.47828 0.49460 Eigenvalues --- 0.49959 0.51695 0.52344 0.52817 0.53536 Eigenvalues --- 0.53623 0.54434 0.54755 0.56347 0.57064 Eigenvalues --- 0.60987 0.67491 1.28703 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 233 232 231 230 229 228 227 226 225 224 RFO step: Lambda=-4.01770704D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.17850229D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001789 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34424 -0.00000 0.00000 -0.00000 -0.00000 3.34424 R2 3.19374 -0.00000 0.00000 -0.00000 -0.00000 3.19374 R3 2.53761 0.00000 0.00000 0.00000 0.00000 2.53761 R4 2.57882 0.00000 0.00000 0.00000 0.00000 2.57882 R5 1.82276 -0.00000 0.00000 -0.00000 -0.00000 1.82276 R6 2.66387 0.00000 0.00000 0.00000 0.00000 2.66387 R7 2.56532 0.00000 0.00000 0.00000 0.00000 2.56532 R8 2.48643 0.00000 0.00000 0.00000 0.00000 2.48643 R9 2.55376 -0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48837 -0.00000 0.00000 -0.00000 -0.00000 2.48837 R11 2.54294 -0.00000 0.00000 -0.00000 -0.00000 2.54294 R12 2.71707 0.00000 0.00000 0.00000 0.00000 2.71707 R13 2.52435 -0.00000 0.00000 -0.00000 -0.00000 2.52435 R14 2.53347 -0.00000 0.00000 0.00000 0.00000 2.53347 R15 2.18966 0.00000 0.00000 0.00000 0.00000 2.18966 R16 2.03527 0.00000 0.00000 0.00000 0.00000 2.03527 R17 2.03345 -0.00000 0.00000 0.00000 0.00000 2.03345 R18 2.91675 0.00000 0.00000 -0.00000 -0.00000 2.91675 R19 2.04768 0.00000 0.00000 0.00000 0.00000 2.04768 R20 2.05702 0.00000 0.00000 0.00000 0.00000 2.05702 R21 2.95420 -0.00000 0.00000 -0.00000 -0.00000 2.95420 R22 2.77511 -0.00000 0.00000 -0.00000 -0.00000 2.77511 R23 2.63483 -0.00000 0.00000 0.00000 0.00000 2.63483 R24 2.62753 -0.00000 0.00000 0.00000 0.00000 2.62753 R25 2.61390 0.00000 0.00000 -0.00000 -0.00000 2.61390 R26 2.03921 -0.00000 0.00000 0.00000 0.00000 2.03921 R27 2.63618 0.00000 0.00000 0.00000 0.00000 2.63618 R28 2.59433 0.00000 0.00000 0.00000 0.00000 2.59433 R29 2.04946 -0.00000 0.00000 0.00000 0.00000 2.04946 R30 2.57046 0.00000 0.00000 0.00000 0.00000 2.57046 R31 2.61316 -0.00000 0.00000 0.00000 0.00000 2.61316 R32 2.04186 0.00000 0.00000 0.00000 0.00000 2.04186 R33 2.63261 0.00000 0.00000 0.00000 0.00000 2.63261 R34 2.03518 -0.00000 0.00000 -0.00000 -0.00000 2.03518 R35 2.77465 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2.25650 A8 1.95894 -0.00000 0.00000 0.00000 0.00000 1.95894 A9 2.01197 0.00000 0.00000 0.00000 0.00000 2.01197 A10 2.15007 -0.00000 0.00000 -0.00000 -0.00000 2.15007 A11 2.12112 0.00000 0.00000 0.00000 0.00000 2.12112 A12 1.92524 0.00000 0.00000 0.00000 0.00000 1.92524 A13 2.21875 -0.00000 0.00000 0.00000 0.00000 2.21875 A14 2.13919 -0.00000 0.00000 -0.00000 -0.00000 2.13919 A15 1.93450 0.00000 0.00000 0.00000 0.00000 1.93450 A16 1.87756 -0.00000 0.00000 -0.00000 -0.00000 1.87756 A17 1.91910 -0.00000 0.00000 0.00000 0.00000 1.91910 A18 1.92570 -0.00000 0.00000 -0.00000 -0.00000 1.92570 A19 1.88581 -0.00000 0.00000 0.00000 0.00000 1.88581 A20 1.92151 0.00000 0.00000 -0.00000 -0.00000 1.92151 A21 1.83263 0.00000 0.00000 0.00000 0.00000 1.83263 A22 1.94308 0.00000 0.00000 0.00000 0.00000 1.94308 A23 1.95931 -0.00000 0.00000 -0.00000 -0.00000 1.95931 A24 1.91532 -0.00000 0.00000 0.00000 0.00000 1.91532 A25 1.97051 0.00000 0.00000 0.00000 0.00000 1.97051 A26 1.84494 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.01020 A46 1.96628 0.00000 0.00000 0.00000 0.00000 1.96628 A47 2.19193 -0.00000 0.00000 -0.00000 -0.00000 2.19193 A48 2.12377 0.00000 0.00000 0.00000 0.00000 2.12377 A49 1.94758 0.00000 0.00000 0.00000 0.00000 1.94758 A50 2.10236 -0.00000 0.00000 -0.00000 -0.00000 2.10236 A51 2.23321 -0.00000 0.00000 0.00000 0.00000 2.23321 A52 1.99908 -0.00000 0.00000 -0.00000 -0.00000 1.99908 A53 2.09328 -0.00000 0.00000 -0.00000 -0.00000 2.09328 A54 2.19076 0.00000 0.00000 0.00000 0.00000 2.19076 A55 2.12246 -0.00000 0.00000 0.00000 0.00000 2.12246 A56 2.08037 0.00000 0.00000 -0.00000 -0.00000 2.08037 A57 2.08036 0.00000 0.00000 -0.00000 -0.00000 2.08036 A58 2.10554 -0.00000 0.00000 0.00000 0.00000 2.10554 A59 2.10442 0.00000 0.00000 0.00000 0.00000 2.10442 A60 2.07321 0.00000 0.00000 -0.00000 -0.00000 2.07321 A61 2.08986 0.00000 0.00000 0.00000 0.00000 2.08986 A62 2.10170 -0.00000 0.00000 -0.00000 -0.00000 2.10170 A63 2.09162 -0.00000 0.00000 0.00000 0.00000 2.09162 A64 2.09527 0.00000 0.00000 -0.00000 -0.00000 2.09527 A65 2.09238 -0.00000 0.00000 0.00000 0.00000 2.09238 A66 2.09554 -0.00000 0.00000 0.00000 0.00000 2.09554 A67 2.09022 -0.00000 0.00000 0.00000 0.00000 2.09022 A68 2.09117 0.00000 0.00000 0.00000 0.00000 2.09117 A69 2.10179 -0.00000 0.00000 -0.00000 -0.00000 2.10179 A70 2.10512 -0.00000 0.00000 0.00000 0.00000 2.10512 A71 2.07568 0.00000 0.00000 -0.00000 -0.00000 2.07568 A72 2.10239 -0.00000 0.00000 -0.00000 -0.00000 2.10239 A73 3.14039 0.00000 0.00000 0.00000 0.00000 3.14039 A74 3.14133 -0.00000 0.00000 0.00000 0.00000 3.14133 D1 -0.00331 0.00000 0.00000 0.00000 0.00000 -0.00331 D2 3.08612 0.00000 0.00000 0.00000 0.00000 3.08612 D3 -0.00231 -0.00000 0.00000 0.00000 0.00000 -0.00231 D4 3.13036 -0.00000 0.00000 0.00000 0.00000 3.13036 D5 -2.86311 -0.00000 0.00000 -0.00000 -0.00000 -2.86312 D6 -0.79163 -0.00000 0.00000 -0.00000 -0.00000 -0.79163 D7 1.27285 -0.00000 0.00000 -0.00000 -0.00000 1.27285 D8 0.00409 -0.00000 0.00000 -0.00000 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D27 -3.08352 -0.00000 0.00000 -0.00000 -0.00000 -3.08352 D28 -0.01022 0.00000 0.00000 0.00000 0.00000 -0.01022 D29 -3.14069 0.00000 0.00000 -0.00000 -0.00000 -3.14069 D30 1.21083 0.00000 0.00000 0.00000 0.00000 1.21083 D31 -0.87924 0.00000 0.00000 0.00000 0.00000 -0.87924 D32 -2.93236 -0.00000 0.00000 0.00000 0.00000 -2.93236 D33 -2.99446 0.00000 0.00000 0.00000 0.00000 -2.99446 D34 1.19865 -0.00000 0.00000 0.00000 0.00000 1.19865 D35 -0.85447 -0.00000 0.00000 0.00000 0.00000 -0.85447 D36 -0.89297 0.00000 0.00000 0.00000 0.00000 -0.89297 D37 -2.98304 -0.00000 0.00000 0.00000 0.00000 -2.98304 D38 1.24702 -0.00000 0.00000 0.00000 0.00000 1.24702 D39 -0.07081 -0.00000 0.00000 0.00000 0.00000 -0.07081 D40 -3.11477 -0.00000 0.00000 0.00000 0.00000 -3.11477 D41 1.95042 0.00000 0.00000 0.00000 0.00000 1.95042 D42 -1.09354 0.00000 0.00000 0.00000 0.00000 -1.09354 D43 -2.20289 0.00000 0.00000 0.00000 0.00000 -2.20289 D44 1.03634 0.00000 0.00000 0.00000 0.00000 1.03634 D45 0.08882 -0.00000 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0.00000 0.00000 -3.10264 D64 0.10828 0.00000 0.00000 0.00000 0.00000 0.10828 D65 0.10687 0.00000 0.00000 0.00000 0.00000 0.10687 D66 -2.96539 -0.00000 0.00000 0.00000 0.00000 -2.96539 D67 -0.04617 -0.00000 0.00000 -0.00000 -0.00000 -0.04617 D68 3.02264 -0.00000 0.00000 -0.00000 -0.00000 3.02264 D69 3.03001 -0.00000 0.00000 -0.00000 -0.00000 3.03001 D70 -0.05150 0.00000 0.00000 0.00000 0.00000 -0.05150 D71 0.09394 -0.00000 0.00000 -0.00000 -0.00000 0.09394 D72 -3.10423 -0.00000 0.00000 0.00000 0.00000 -3.10423 D73 -3.07043 -0.00000 0.00000 -0.00000 -0.00000 -3.07043 D74 0.01459 -0.00000 0.00000 0.00000 0.00000 0.01459 D75 0.00763 0.00000 0.00000 -0.00000 -0.00000 0.00762 D76 3.13737 0.00000 0.00000 0.00000 0.00000 3.13738 D77 -3.12421 -0.00000 0.00000 -0.00000 -0.00000 -3.12421 D78 0.00554 -0.00000 0.00000 -0.00000 -0.00000 0.00554 D79 -3.06105 -0.00000 0.00000 -0.00003 -0.00003 -3.06107 D80 0.08039 -0.00000 0.00000 -0.00003 -0.00003 0.08037 D81 0.09298 -0.00000 0.00000 -0.00003 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-3.14100 0.00000 0.00000 -0.00000 -0.00000 -3.14100 D101 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D102 -0.00054 0.00000 0.00000 0.00000 0.00000 -0.00054 D103 0.00073 -0.00000 0.00000 -0.00000 -0.00000 0.00073 D104 3.14114 0.00000 0.00000 -0.00000 -0.00000 3.14114 D105 -3.14003 -0.00000 0.00000 -0.00000 -0.00000 -3.14003 D106 0.00038 0.00000 0.00000 -0.00000 -0.00000 0.00038 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=-2.518360D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230424 5.330084 7.763597 2 9 0 -0.203582 7.355428 1.467819 3 9 0 3.054933 10.102380 4.835539 4 8 0 2.795746 5.892482 5.092402 5 1 0 1.848586 5.713661 5.056491 6 7 0 4.825375 6.250013 1.486282 7 7 0 4.794778 8.246447 2.543002 8 7 0 4.713263 7.233243 3.433529 9 7 0 1.924307 7.702738 8.770838 10 7 0 -0.168176 9.200036 15.905341 11 6 0 4.864256 7.603940 1.395707 12 6 0 4.719671 6.055154 2.783236 13 6 0 4.478087 7.503270 4.826039 14 6 0 2.992693 7.285280 5.184378 15 6 0 2.086294 8.055939 4.170265 16 6 0 1.291247 7.347092 3.270551 17 6 0 0.557312 8.048031 2.330703 18 6 0 0.529598 9.442641 2.312422 19 6 0 1.357715 10.111254 3.179560 20 6 0 2.140999 9.441472 4.067297 21 6 0 2.641613 7.810411 6.510102 22 6 0 2.259318 7.094469 7.629693 23 6 0 1.765550 5.490817 9.380487 24 6 0 1.654980 6.829082 9.751420 25 6 0 1.266452 7.316553 11.080808 26 6 0 1.070453 6.442317 12.152841 27 6 0 0.701230 6.922705 13.394985 28 6 0 0.523252 8.296112 13.582259 29 6 0 0.719719 9.179047 12.516712 30 6 0 1.088514 8.688659 11.278697 31 6 0 0.141665 8.795878 14.864533 32 1 0 4.952239 8.129956 0.460008 33 1 0 4.647786 5.110996 3.294407 34 1 0 1.281011 6.268621 3.235138 35 1 0 -0.185324 9.941261 1.667083 36 1 0 2.660964 8.883477 6.635186 37 1 0 1.585631 4.618594 9.986065 38 1 0 1.211398 5.378265 12.027258 39 1 0 0.551795 6.243775 14.221562 40 1 0 0.581641 10.239933 12.665842 41 1 0 1.242863 9.360577 10.447630 42 1 0 4.763424 8.531822 5.012634 43 1 0 5.075301 6.832096 5.440655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.047214 0.000000 3 F 5.659342 5.431870 0.000000 4 O 2.787681 4.926843 4.225683 0.000000 5 H 2.760680 4.448074 4.556858 0.964561 0.000000 6 N 6.854541 5.149048 5.403029 4.153471 4.679246 7 N 6.506589 5.189753 3.424511 4.004587 4.627384 8 N 5.341909 5.296632 3.598282 2.868165 3.626225 9 N 2.595714 7.614632 4.745858 4.191340 4.214088 10 N 9.328333 14.554926 11.564738 11.689500 11.572367 11 C 7.256550 5.074439 4.620421 4.568738 5.105758 12 C 5.614808 5.259225 4.833563 3.010015 3.677966 13 C 4.289985 5.763464 2.963246 2.344325 3.189057 14 C 3.325090 4.902439 2.839298 1.409658 1.948160 15 C 4.512549 3.610743 2.359825 2.456462 2.515585 16 C 5.013765 2.341886 3.626484 2.774625 2.483607 17 C 6.301022 1.342844 4.090558 4.157398 3.814000 18 C 7.037134 2.367988 3.630247 5.046519 4.814036 19 C 6.680914 3.600317 2.371265 4.850251 4.806522 20 C 5.529389 4.075037 1.364651 3.751648 3.867892 21 C 2.809333 5.807474 2.868469 2.389997 2.671748 22 C 1.769695 6.640984 4.181845 2.858387 2.949016 23 C 1.690052 8.364483 6.601937 4.428354 4.330531 24 C 2.555302 8.505841 6.069615 4.887230 4.829493 25 C 3.984870 9.724818 7.068443 6.342534 6.261033 26 C 4.674190 10.799382 8.418856 7.288948 7.175975 27 C 6.048752 11.969262 9.429441 8.624456 8.503452 28 C 6.750450 12.172626 9.283163 9.111495 9.006346 29 C 6.299909 11.236374 8.081224 8.380441 8.302899 30 C 4.993988 9.985006 6.883291 7.000250 6.938600 31 C 8.173000 13.478355 10.524961 10.534154 10.421676 32 H 8.281907 5.310185 5.160959 5.578156 6.049695 33 H 5.085793 5.648864 5.461335 2.696953 3.362092 34 H 4.721142 2.551192 4.517277 2.425970 1.986819 35 H 8.016625 2.593563 4.534792 6.083765 5.787701 36 H 3.753036 6.102642 2.208996 3.368145 3.633176 37 H 2.421021 9.124257 7.665421 5.199530 5.056582 38 H 4.384009 10.835732 8.799813 7.132097 7.007859 39 H 6.734830 12.824364 10.452366 9.407459 9.271527 40 H 7.131417 11.590197 8.212779 9.008862 8.943965 41 H 4.942083 9.313959 5.943857 6.566399 6.536916 42 H 4.922907 6.214561 2.327436 3.293059 4.054656 43 H 3.968051 6.627511 3.891376 2.490086 3.436593 6 7 8 9 10 6 N 0.000000 7 N 2.259058 0.000000 8 N 2.184281 1.351394 0.000000 9 N 7.974419 6.879038 6.040328 0.000000 10 N 15.541797 14.286089 13.536721 7.584294 0.000000 11 C 1.357510 1.316787 2.076760 7.940127 15.440284 12 C 1.315764 2.205701 1.345666 6.810284 14.351688 13 C 3.584025 2.421747 1.437812 4.703511 12.133331 14 C 4.255163 3.338894 2.455308 3.765424 11.340037 15 C 4.238832 3.165464 2.849662 4.616954 12.004316 16 C 4.108194 3.689566 3.427785 5.548009 12.853063 17 C 4.707683 4.247418 4.376303 6.592665 13.642736 18 C 5.415634 4.435742 4.862239 6.832541 13.612979 19 C 5.459033 3.961832 4.427996 6.114276 12.849287 20 C 4.904378 3.285438 3.448837 5.019308 12.063576 21 C 5.695825 4.534769 3.753685 2.374247 9.904367 22 C 6.711129 5.799140 4.863012 1.335828 8.877640 23 C 8.500435 7.970001 6.862315 2.299885 7.750569 24 C 8.871259 7.989276 7.030802 1.340654 6.842227 25 C 10.288750 9.284822 8.388582 2.432668 5.374177 26 C 11.309815 10.463006 9.482722 3.708864 4.818763 27 C 12.620550 11.673686 10.743530 4.846349 3.499141 28 C 13.000286 11.836959 11.030983 5.046268 2.586864 29 C 12.128728 10.814376 10.111318 4.202629 3.503085 30 C 10.761158 9.499701 8.763772 2.821338 4.821474 31 C 14.401256 13.182316 12.410043 6.442506 1.158718 32 H 2.145581 2.092183 3.114969 8.855551 16.307116 33 H 2.144345 3.227579 2.127810 6.642722 14.104942 34 H 3.952387 4.091138 3.570743 5.754520 13.085388 35 H 6.226163 5.333015 5.869399 7.741115 14.257549 36 H 6.175032 4.658856 4.145577 2.549082 9.697423 37 H 9.241417 8.880267 7.717137 3.332180 7.687865 38 H 11.177341 10.536517 9.463412 4.063950 5.616822 39 H 13.433201 12.585800 11.605107 5.807130 3.477492 40 H 12.606003 11.144344 10.552065 4.838509 3.483958 41 H 10.139810 8.737306 8.109675 2.454470 5.639452 42 H 4.200672 2.486263 2.045090 4.782475 11.975736 43 H 4.004790 3.236583 2.078591 4.666573 11.941979 11 12 13 14 15 11 C 0.000000 12 C 2.084437 0.000000 13 C 3.453467 2.515639 0.000000 14 C 4.237725 3.203302 1.543477 0.000000 15 C 3.952157 3.586316 2.540896 1.563297 0.000000 16 C 4.043192 3.696034 3.549630 2.561537 1.394291 17 C 4.429582 4.636979 4.679309 3.828358 2.392036 18 C 4.796920 5.408645 5.066556 4.355362 2.792459 19 C 4.665252 5.283158 4.387390 3.831263 2.395129 20 C 4.234388 4.445841 3.129584 2.573405 1.390431 21 C 5.580305 4.613976 2.510586 1.468524 2.417333 22 C 6.775532 5.533683 3.598684 2.560042 3.594718 23 C 8.821790 7.250450 5.670170 4.725814 5.816283 24 C 8.984308 7.651593 5.716978 4.780739 5.730663 25 C 10.335761 9.075546 7.033605 6.144003 6.998174 26 C 11.465524 10.062613 8.149824 7.277711 8.207145 27 C 12.719179 11.380233 9.382352 8.532077 9.396705 28 C 12.955132 11.800454 9.640576 8.811602 9.543920 29 C 11.972255 10.977197 8.722386 7.906699 8.531827 30 C 10.635146 9.606951 7.384521 6.537285 7.205949 31 C 14.322460 13.207098 11.011211 10.203709 10.894790 32 H 1.077018 3.123504 4.436190 5.183914 4.688830 33 H 3.141129 1.076057 2.845640 3.322474 4.000132 34 H 4.243374 3.474790 3.778441 2.786214 2.171969 35 H 5.570904 6.356618 6.137605 5.433727 3.870479 36 H 5.826135 5.203383 2.912030 2.183832 2.662874 37 H 9.667260 7.985403 6.581302 5.669854 6.774182 38 H 11.459793 9.910504 8.188068 7.323574 8.346719 39 H 13.599629 12.175469 10.260504 9.418780 10.327981 40 H 12.341199 11.502242 9.172466 8.397348 8.899923 41 H 9.906440 9.041954 6.746743 5.922042 6.466743 42 H 3.735410 3.332568 1.083584 2.172291 2.846590 43 H 4.123334 2.791412 1.088527 2.146697 3.470712 16 17 18 19 20 16 C 0.000000 17 C 1.383217 0.000000 18 C 2.426819 1.395005 0.000000 19 C 2.766458 2.370251 1.372861 0.000000 20 C 2.396520 2.732306 2.382478 1.360228 0.000000 21 C 3.540175 4.676339 4.974465 4.246738 2.979642 22 C 4.472482 5.646715 6.064587 5.451382 4.267679 23 C 6.403284 7.595962 8.191584 7.743789 6.631639 24 C 6.511704 7.599852 7.964664 7.351895 6.274556 25 C 7.810356 8.809215 9.052503 8.381433 7.380342 26 C 8.930982 9.965743 10.301861 9.698629 8.690053 27 C 10.150487 11.122293 11.366738 10.721601 9.768464 28 C 10.383726 11.254341 11.328009 10.592791 9.719231 29 C 9.443209 10.249895 10.209465 9.405236 8.572136 30 C 8.122272 8.986611 9.015263 8.227532 7.326578 31 C 11.740568 12.562998 12.574748 11.821489 10.999747 32 H 4.681334 4.777195 4.971351 4.923627 4.757697 33 H 4.033242 5.127073 6.056973 5.986680 5.063039 34 H 1.079101 2.123215 3.389754 3.843801 3.391025 35 H 3.388375 2.139210 1.084526 2.167361 3.379733 36 H 3.944283 4.863321 4.851976 3.891946 2.678764 37 H 7.254619 8.451216 9.125319 8.749273 7.655090 38 H 8.975665 10.078623 10.552822 10.035156 8.985254 39 H 11.031261 12.026965 12.331296 11.727434 10.763825 40 H 9.856143 10.565042 10.384204 9.518845 8.775199 41 H 7.454322 8.250894 8.166829 7.307636 6.443744 42 H 4.061336 5.011804 5.103530 4.177753 2.932275 43 H 4.392452 5.618053 6.104441 5.448474 4.159938 21 22 23 24 25 21 C 0.000000 22 C 1.382826 0.000000 23 C 3.793035 2.425034 0.000000 24 C 3.527406 2.222022 1.393115 0.000000 25 C 4.798575 3.597958 2.544308 1.468283 0.000000 26 C 6.015042 4.722031 3.012384 2.501616 1.397126 27 C 7.207962 5.974591 4.393093 3.767489 2.414540 28 C 7.398565 6.315926 5.202679 4.255386 2.787317 29 C 6.453387 5.531617 4.953050 3.747518 2.414461 30 C 5.091457 4.150597 3.779917 2.472142 1.397675 31 C 8.775956 7.728012 6.605693 5.683515 4.215462 32 H 6.484191 7.728417 9.833361 9.944573 11.271559 33 H 4.653199 5.332320 6.744770 7.321319 8.770743 34 H 3.867007 4.577250 6.213298 6.551023 7.915359 35 H 5.998910 7.045084 9.116412 8.856008 9.880029 36 H 1.080505 2.085884 4.455175 3.865677 4.915635 37 H 4.835816 3.483720 1.076972 2.223989 2.929048 38 H 6.196762 4.835501 2.706501 2.735155 2.157721 39 H 8.141763 6.862365 5.047390 4.641311 3.394985 40 H 6.931032 6.170198 5.894854 4.613006 3.395210 41 H 4.456864 3.756221 4.048090 2.657633 2.139977 42 H 2.695353 3.896861 6.108445 5.917587 7.108335 43 H 2.832606 3.576379 5.317496 5.502844 6.823002 26 27 28 29 30 26 C 0.000000 27 C 1.382035 0.000000 28 C 2.404001 1.397495 0.000000 29 C 2.783004 2.421319 1.397700 0.000000 30 C 2.410499 2.783389 2.404165 1.381727 0.000000 31 C 3.708796 2.445703 1.428146 2.448107 3.710288 32 H 12.435383 13.669022 13.850524 12.821035 11.501503 33 H 9.645806 10.994510 11.532416 10.818024 9.445474 34 H 8.921880 10.197375 10.571084 9.743369 8.401933 35 H 11.125229 12.142542 12.049067 10.913960 9.776237 36 H 6.239672 7.306166 7.292231 6.200657 4.906399 37 H 2.878592 4.208542 5.252180 5.286938 4.299238 38 H 1.080668 2.125146 3.377189 3.863581 3.396197 39 H 2.141969 1.080049 2.149792 3.398608 3.863415 40 H 3.863159 3.398522 2.149807 1.080178 2.141855 41 H 3.384334 3.863093 3.387746 2.141899 1.079801 42 H 8.305819 9.452750 9.564157 8.548780 7.265887 43 H 7.825866 9.078110 9.441939 8.634226 7.309175 31 32 33 34 35 31 C 0.000000 32 H 15.201165 0.000000 33 H 12.951884 4.152184 0.000000 34 H 11.955248 4.964255 3.560728 0.000000 35 H 13.251095 5.579642 7.024144 4.254083 0.000000 36 H 8.606782 6.629522 5.416629 4.505782 5.822569 37 H 6.582871 10.696237 7.375469 6.956321 10.033570 38 H 4.568866 12.464629 9.388443 8.837361 11.406357 39 H 2.663615 14.570585 11.724463 11.010626 13.108382 40 H 2.667043 13.135316 11.430806 10.256638 11.029512 41 H 4.586999 10.725040 8.990051 7.847400 8.914870 42 H 10.885325 4.574227 3.829846 4.517607 6.137535 43 H 10.816963 5.148439 2.784122 4.424754 7.181986 36 37 38 39 40 36 H 0.000000 37 H 5.529373 0.000000 38 H 6.592586 2.209891 0.000000 39 H 8.304801 4.652898 2.449317 0.000000 40 H 6.521685 6.307825 4.943704 4.288407 0.000000 41 H 4.095530 4.776707 4.284276 4.943136 2.476075 42 H 2.678932 7.081436 8.471527 10.381586 8.886875 43 H 3.385866 6.143138 7.773462 9.895078 9.165679 41 42 43 41 H 0.000000 42 H 6.528427 0.000000 43 H 6.793423 1.780319 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3366377 0.0584630 0.0557307 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.4822699170 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.4470239373 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-47478.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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3035. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 2465 2413. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2683. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2475 1690. Error on total polarization charges = 0.00602 SCF Done: E(RPW6B95D3) = -1756.79213802 A.U. after 3 cycles NFock= 3 Conv=0.75D-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 -0.000000531 -0.000000107 -0.000000281 2 9 -0.000000974 0.000001161 0.000000424 3 9 0.000000310 -0.000000242 -0.000000105 4 8 -0.000000773 -0.000000076 -0.000000266 5 1 -0.000000945 0.000000245 -0.000000079 6 7 -0.000001288 -0.000000456 -0.000000503 7 7 -0.000000525 -0.000000513 -0.000000410 8 7 -0.000000674 -0.000000586 -0.000000433 9 7 0.000000322 0.000000153 0.000000131 10 7 0.000001999 0.000000162 0.000000588 11 6 -0.000000966 -0.000000497 -0.000000474 12 6 -0.000001230 -0.000000537 -0.000000564 13 6 -0.000000352 -0.000000584 -0.000000430 14 6 -0.000000331 -0.000000277 -0.000000286 15 6 -0.000000405 0.000000510 -0.000000068 16 6 -0.000000754 0.000000454 0.000000102 17 6 -0.000000585 0.000000906 0.000000292 18 6 -0.000000001 0.000001207 0.000000588 19 6 0.000000207 -0.000000436 0.000000374 20 6 0.000000031 0.000000669 0.000000013 21 6 0.000000065 -0.000000026 -0.000000144 22 6 -0.000000042 -0.000000231 -0.000000088 23 6 -0.000000293 -0.000000054 0.000000050 24 6 0.000000210 -0.000000161 0.000000162 25 6 0.000000626 0.000000031 0.000000104 26 6 0.000000504 -0.000000014 0.000000192 27 6 0.000000882 0.000000118 0.000000232 28 6 0.000001327 0.000000105 0.000000391 29 6 0.000001417 0.000000014 0.000000418 30 6 0.000001054 0.000000097 0.000000310 31 6 0.000001791 0.000000009 0.000000178 32 1 -0.000000911 -0.000000455 -0.000000411 33 1 -0.000001400 -0.000000548 -0.000000580 34 1 -0.000001029 0.000000512 0.000000058 35 1 -0.000000104 0.000001043 0.000000589 36 1 0.000000367 -0.000000051 0.000000021 37 1 -0.000000445 -0.000000091 -0.000000057 38 1 0.000000187 -0.000000085 -0.000000000 39 1 0.000000825 0.000000013 0.000000167 40 1 0.000001798 0.000000096 0.000000427 41 1 0.000001145 0.000000066 0.000000240 42 1 -0.000000026 -0.000000692 -0.000000359 43 1 -0.000000483 -0.000000849 -0.000000513 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001999 RMS 0.000000605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000607 RMS 0.000000081 Search for a local minimum. Step number 234 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 234 DE= 2.73D-11 DEPred=-2.52D-12 R=-1.08D+01 Trust test=-1.08D+01 RLast= 5.97D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 0 ITU= 0 0 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 ITU= -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00118 0.00374 0.00562 0.00670 0.01092 Eigenvalues --- 0.01192 0.01448 0.01524 0.01620 0.01842 Eigenvalues --- 0.01854 0.01887 0.01987 0.02093 0.02122 Eigenvalues --- 0.02124 0.02156 0.02182 0.02189 0.02216 Eigenvalues --- 0.02229 0.02235 0.02254 0.02260 0.02309 Eigenvalues --- 0.02316 0.02379 0.02430 0.02508 0.02523 Eigenvalues --- 0.02589 0.03442 0.04340 0.05220 0.05444 Eigenvalues --- 0.05612 0.06220 0.06337 0.07063 0.07480 Eigenvalues --- 0.08066 0.08121 0.09301 0.12795 0.13340 Eigenvalues --- 0.15384 0.15740 0.15838 0.15917 0.15987 Eigenvalues --- 0.16002 0.16007 0.16011 0.16043 0.16127 Eigenvalues --- 0.16250 0.16658 0.19948 0.21680 0.22053 Eigenvalues --- 0.22840 0.23067 0.23343 0.23425 0.23656 Eigenvalues --- 0.23944 0.24360 0.24790 0.24909 0.24939 Eigenvalues --- 0.25208 0.25849 0.25875 0.26305 0.26692 Eigenvalues --- 0.27597 0.31336 0.33003 0.34352 0.34673 Eigenvalues --- 0.34937 0.35396 0.35500 0.35800 0.35862 Eigenvalues --- 0.35884 0.35951 0.35999 0.36098 0.36286 Eigenvalues --- 0.36454 0.36566 0.37041 0.38380 0.39857 Eigenvalues --- 0.40607 0.41202 0.41747 0.42306 0.43012 Eigenvalues --- 0.43751 0.44637 0.45067 0.46122 0.46270 Eigenvalues --- 0.46810 0.47257 0.47452 0.47828 0.49460 Eigenvalues --- 0.49959 0.51695 0.52344 0.52817 0.53536 Eigenvalues --- 0.53623 0.54434 0.54755 0.56347 0.57064 Eigenvalues --- 0.60987 0.67491 1.28703 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 234 233 232 231 230 229 228 227 226 225 RFO step: Lambda=-5.17915836D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.17850229D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004580 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34424 0.00000 0.00000 0.00000 0.00000 3.34424 R2 3.19374 0.00000 0.00000 0.00000 0.00000 3.19374 R3 2.53761 -0.00000 0.00000 -0.00000 -0.00000 2.53761 R4 2.57882 -0.00000 0.00000 -0.00000 -0.00000 2.57881 R5 1.82276 0.00000 0.00000 0.00000 0.00000 1.82276 R6 2.66387 -0.00000 0.00000 -0.00000 -0.00000 2.66387 R7 2.56532 -0.00000 0.00000 -0.00000 -0.00000 2.56532 R8 2.48643 -0.00000 0.00000 -0.00000 -0.00000 2.48643 R9 2.55376 0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48837 0.00000 0.00000 -0.00000 -0.00000 2.48837 R11 2.54294 0.00000 0.00000 0.00000 0.00000 2.54294 R12 2.71707 -0.00000 0.00000 -0.00000 -0.00000 2.71707 R13 2.52435 0.00000 0.00000 0.00000 0.00000 2.52435 R14 2.53347 0.00000 0.00000 0.00000 0.00000 2.53347 R15 2.18966 0.00000 0.00000 0.00000 0.00000 2.18966 R16 2.03527 -0.00000 0.00000 -0.00000 -0.00000 2.03527 R17 2.03345 0.00000 0.00000 0.00000 0.00000 2.03345 R18 2.91675 -0.00000 0.00000 0.00000 0.00000 2.91675 R19 2.04768 0.00000 0.00000 0.00000 0.00000 2.04768 R20 2.05702 0.00000 0.00000 0.00000 0.00000 2.05702 R21 2.95420 0.00000 0.00000 0.00000 0.00000 2.95420 R22 2.77511 0.00000 0.00000 0.00000 0.00000 2.77511 R23 2.63483 0.00000 0.00000 0.00000 0.00000 2.63483 R24 2.62753 -0.00000 0.00000 -0.00000 -0.00000 2.62753 R25 2.61390 -0.00000 0.00000 0.00000 0.00000 2.61390 R26 2.03921 0.00000 0.00000 0.00000 0.00000 2.03921 R27 2.63618 -0.00000 0.00000 -0.00000 -0.00000 2.63618 R28 2.59433 -0.00000 0.00000 -0.00000 -0.00000 2.59433 R29 2.04946 -0.00000 0.00000 -0.00000 -0.00000 2.04946 R30 2.57046 -0.00000 0.00000 -0.00000 -0.00000 2.57046 R31 2.61316 0.00000 0.00000 0.00000 0.00000 2.61316 R32 2.04186 0.00000 0.00000 0.00000 0.00000 2.04186 R33 2.63261 0.00000 0.00000 -0.00000 -0.00000 2.63261 R34 2.03518 0.00000 0.00000 0.00000 0.00000 2.03518 R35 2.77465 0.00000 0.00000 -0.00000 -0.00000 2.77465 R36 2.64018 0.00000 0.00000 0.00000 0.00000 2.64018 R37 2.64122 0.00000 0.00000 -0.00000 -0.00000 2.64122 R38 2.61167 -0.00000 0.00000 -0.00000 -0.00000 2.61167 R39 2.04217 0.00000 0.00000 0.00000 0.00000 2.04217 R40 2.64088 -0.00000 0.00000 -0.00000 -0.00000 2.64088 R41 2.04100 -0.00000 0.00000 -0.00000 -0.00000 2.04100 R42 2.64127 -0.00000 0.00000 -0.00000 -0.00000 2.64127 R43 2.69881 -0.00000 0.00000 -0.00000 -0.00000 2.69881 R44 2.61109 -0.00000 0.00000 -0.00000 -0.00000 2.61109 R45 2.04124 -0.00000 0.00000 -0.00000 -0.00000 2.04124 R46 2.04053 0.00000 0.00000 0.00000 0.00000 2.04053 A1 1.55286 0.00000 0.00000 0.00000 0.00000 1.55286 A2 1.89948 -0.00000 0.00000 -0.00000 -0.00000 1.89948 A3 1.78828 0.00000 0.00000 0.00000 0.00000 1.78828 A4 1.78391 -0.00000 0.00000 -0.00000 -0.00000 1.78391 A5 1.91521 0.00000 0.00000 -0.00000 -0.00000 1.91521 A6 2.10281 0.00000 0.00000 -0.00000 -0.00000 2.10281 A7 2.25650 -0.00000 0.00000 -0.00000 -0.00000 2.25650 A8 1.95894 0.00000 0.00000 -0.00000 -0.00000 1.95894 A9 2.01197 0.00000 0.00000 -0.00000 -0.00000 2.01197 A10 2.15007 -0.00000 0.00000 0.00000 0.00000 2.15007 A11 2.12112 -0.00000 0.00000 -0.00000 -0.00000 2.12112 A12 1.92524 -0.00000 0.00000 -0.00000 -0.00000 1.92524 A13 2.21875 0.00000 0.00000 -0.00000 -0.00000 2.21875 A14 2.13919 0.00000 0.00000 0.00000 0.00000 2.13919 A15 1.93450 -0.00000 0.00000 -0.00000 -0.00000 1.93450 A16 1.87756 0.00000 0.00000 0.00000 0.00000 1.87756 A17 1.91910 0.00000 0.00000 0.00000 0.00000 1.91910 A18 1.92570 0.00000 0.00000 -0.00000 -0.00000 1.92570 A19 1.88581 -0.00000 0.00000 -0.00000 -0.00000 1.88581 A20 1.92151 -0.00000 0.00000 0.00000 0.00000 1.92151 A21 1.83263 -0.00000 0.00000 -0.00000 -0.00000 1.83263 A22 1.94308 0.00000 0.00000 -0.00000 -0.00000 1.94308 A23 1.95931 0.00000 0.00000 0.00000 0.00000 1.95931 A24 1.91532 0.00000 0.00000 -0.00000 -0.00000 1.91532 A25 1.97051 0.00000 0.00000 -0.00000 -0.00000 1.97051 A26 1.84494 -0.00000 0.00000 0.00000 0.00000 1.84494 A27 2.09276 0.00000 0.00000 -0.00000 -0.00000 2.09276 A28 2.11351 -0.00000 0.00000 0.00000 0.00000 2.11351 A29 2.07288 0.00000 0.00000 0.00000 0.00000 2.07288 A30 2.07531 -0.00000 0.00000 0.00000 0.00000 2.07531 A31 2.13493 0.00000 0.00000 -0.00000 -0.00000 2.13493 A32 2.07045 0.00000 0.00000 0.00000 0.00000 2.07045 A33 2.06678 0.00000 0.00000 0.00000 0.00000 2.06678 A34 2.08972 0.00000 0.00000 0.00000 0.00000 2.08972 A35 2.12474 -0.00000 0.00000 -0.00000 -0.00000 2.12474 A36 2.05626 -0.00000 0.00000 -0.00000 -0.00000 2.05626 A37 2.07205 0.00000 0.00000 0.00000 0.00000 2.07205 A38 2.15264 0.00000 0.00000 0.00000 0.00000 2.15264 A39 2.11738 0.00000 0.00000 0.00000 0.00000 2.11738 A40 2.05698 0.00000 0.00000 0.00000 0.00000 2.05699 A41 2.11133 0.00000 0.00000 0.00000 0.00000 2.11133 A42 2.11337 -0.00000 0.00000 -0.00000 -0.00000 2.11337 A43 2.22921 0.00000 0.00000 0.00000 0.00000 2.22921 A44 2.04357 -0.00000 0.00000 -0.00000 -0.00000 2.04357 A45 2.01020 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2.09162 A64 2.09527 0.00000 0.00000 0.00000 0.00000 2.09527 A65 2.09238 -0.00000 0.00000 -0.00000 -0.00000 2.09238 A66 2.09554 -0.00000 0.00000 -0.00000 -0.00000 2.09554 A67 2.09022 0.00000 0.00000 0.00000 0.00000 2.09022 A68 2.09117 0.00000 0.00000 0.00000 0.00000 2.09117 A69 2.10179 -0.00000 0.00000 -0.00000 -0.00000 2.10179 A70 2.10512 -0.00000 0.00000 -0.00000 -0.00000 2.10512 A71 2.07568 -0.00000 0.00000 0.00000 0.00000 2.07568 A72 2.10239 0.00000 0.00000 0.00000 0.00000 2.10239 A73 3.14039 -0.00000 0.00000 0.00000 0.00000 3.14039 A74 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D1 -0.00331 -0.00000 0.00000 -0.00000 -0.00000 -0.00331 D2 3.08612 -0.00000 0.00000 -0.00000 -0.00000 3.08612 D3 -0.00231 0.00000 0.00000 -0.00000 -0.00000 -0.00231 D4 3.13036 0.00000 0.00000 -0.00001 -0.00001 3.13035 D5 -2.86312 0.00000 0.00000 -0.00000 -0.00000 -2.86312 D6 -0.79163 0.00000 0.00000 -0.00000 -0.00000 -0.79163 D7 1.27285 0.00000 0.00000 -0.00000 -0.00000 1.27285 D8 0.00408 0.00000 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0.00000 0.00822 D27 -3.08352 0.00000 0.00000 0.00000 0.00000 -3.08352 D28 -0.01022 -0.00000 0.00000 -0.00000 -0.00000 -0.01022 D29 -3.14069 -0.00000 0.00000 0.00000 0.00000 -3.14069 D30 1.21083 -0.00000 0.00000 -0.00000 -0.00000 1.21083 D31 -0.87924 -0.00000 0.00000 -0.00000 -0.00000 -0.87924 D32 -2.93236 0.00000 0.00000 -0.00000 -0.00000 -2.93236 D33 -2.99446 -0.00000 0.00000 -0.00000 -0.00000 -2.99446 D34 1.19865 -0.00000 0.00000 -0.00000 -0.00000 1.19865 D35 -0.85447 0.00000 0.00000 -0.00000 -0.00000 -0.85447 D36 -0.89297 -0.00000 0.00000 -0.00000 -0.00000 -0.89297 D37 -2.98304 -0.00000 0.00000 -0.00000 -0.00000 -2.98304 D38 1.24702 0.00000 0.00000 -0.00000 -0.00000 1.24702 D39 -0.07081 0.00000 0.00000 0.00000 0.00000 -0.07081 D40 -3.11477 0.00000 0.00000 0.00000 0.00000 -3.11477 D41 1.95042 -0.00000 0.00000 -0.00000 -0.00000 1.95042 D42 -1.09354 0.00000 0.00000 0.00000 0.00000 -1.09354 D43 -2.20289 -0.00000 0.00000 -0.00000 -0.00000 -2.20289 D44 1.03634 0.00000 0.00000 0.00000 0.00000 1.03634 D45 0.08882 0.00000 0.00000 0.00000 0.00000 0.08882 D46 -3.02962 0.00000 0.00000 0.00000 0.00000 -3.02962 D47 -1.97871 0.00000 0.00000 0.00000 0.00000 -1.97870 D48 1.18604 0.00000 0.00000 0.00000 0.00000 1.18604 D49 2.21045 0.00000 0.00000 0.00000 0.00000 2.21045 D50 -0.90800 0.00000 0.00000 0.00000 0.00000 -0.90800 D51 -3.07612 0.00000 0.00000 0.00000 0.00000 -3.07612 D52 -0.01163 0.00000 0.00000 -0.00000 -0.00000 -0.01163 D53 -0.02989 0.00000 0.00000 0.00000 0.00000 -0.02989 D54 3.03459 -0.00000 0.00000 -0.00000 -0.00000 3.03459 D55 0.05172 0.00000 0.00000 -0.00000 -0.00000 0.05172 D56 3.13505 -0.00000 0.00000 -0.00000 -0.00000 3.13505 D57 -2.99332 0.00000 0.00000 0.00000 0.00000 -2.99332 D58 0.09000 -0.00000 0.00000 -0.00000 -0.00000 0.09000 D59 3.13999 0.00000 0.00000 0.00000 0.00000 3.13999 D60 -0.06866 -0.00000 0.00000 -0.00000 -0.00000 -0.06866 D61 0.07263 0.00000 0.00000 0.00000 0.00000 0.07263 D62 -3.13603 0.00000 0.00000 0.00000 0.00000 -3.13603 D63 -3.10264 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0.00008 0.09303 D82 -3.04880 0.00000 0.00000 0.00008 0.00008 -3.04872 D83 -3.13844 -0.00000 0.00000 0.00000 0.00000 -3.13844 D84 0.01037 0.00000 0.00000 0.00001 0.00001 0.01038 D85 0.00330 -0.00000 0.00000 0.00000 0.00000 0.00331 D86 -3.13107 0.00000 0.00000 0.00001 0.00001 -3.13106 D87 3.13867 -0.00000 0.00000 -0.00000 -0.00000 3.13867 D88 -0.00176 0.00000 0.00000 -0.00000 -0.00000 -0.00176 D89 -0.00307 -0.00000 0.00000 -0.00000 -0.00000 -0.00307 D90 3.13969 0.00000 0.00000 -0.00000 -0.00000 3.13968 D91 -0.00119 0.00000 0.00000 -0.00000 -0.00000 -0.00119 D92 -3.14033 0.00000 0.00000 0.00000 0.00000 -3.14032 D93 3.13331 -0.00000 0.00000 -0.00001 -0.00001 3.13330 D94 -0.00583 -0.00000 0.00000 -0.00000 -0.00000 -0.00583 D95 -0.00119 -0.00000 0.00000 -0.00000 -0.00000 -0.00119 D96 3.14154 -0.00000 0.00000 -0.00000 -0.00000 3.14154 D97 3.13796 -0.00000 0.00000 -0.00000 -0.00000 3.13796 D98 -0.00250 -0.00000 0.00000 -0.00000 -0.00000 -0.00250 D99 0.00142 -0.00000 0.00000 0.00000 0.00000 0.00142 D100 -3.14100 -0.00000 0.00000 0.00000 0.00000 -3.14100 D101 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D102 -0.00054 -0.00000 0.00000 -0.00000 -0.00000 -0.00054 D103 0.00073 0.00000 0.00000 0.00000 0.00000 0.00073 D104 3.14114 -0.00000 0.00000 0.00000 0.00000 3.14114 D105 -3.14003 0.00000 0.00000 0.00000 0.00000 -3.14003 D106 0.00038 -0.00000 0.00000 0.00000 0.00000 0.00038 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000279 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-1.820680D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230403 5.330081 7.763594 2 9 0 -0.203578 7.355466 1.467813 3 9 0 3.054960 10.102377 4.835544 4 8 0 2.795728 5.892480 5.092396 5 1 0 1.848566 5.713669 5.056485 6 7 0 4.825363 6.249997 1.486281 7 7 0 4.794787 8.246429 2.543005 8 7 0 4.713261 7.233225 3.433531 9 7 0 1.924307 7.702737 8.770839 10 7 0 -0.168177 9.200033 15.905342 11 6 0 4.864257 7.603924 1.395709 12 6 0 4.719656 6.055137 2.783235 13 6 0 4.478086 7.503251 4.826040 14 6 0 2.992690 7.285277 5.184377 15 6 0 2.086301 8.055948 4.170265 16 6 0 1.291248 7.347111 3.270548 17 6 0 0.557322 8.048060 2.330700 18 6 0 0.529622 9.442670 2.312421 19 6 0 1.357745 10.111270 3.179562 20 6 0 2.141021 9.441480 4.067300 21 6 0 2.641614 7.810408 6.510102 22 6 0 2.259312 7.094466 7.629692 23 6 0 1.765532 5.490816 9.380486 24 6 0 1.654976 6.829081 9.751420 25 6 0 1.266450 7.316553 11.080809 26 6 0 1.070532 6.442323 12.152862 27 6 0 0.701309 6.922712 13.395006 28 6 0 0.523250 8.296110 13.582260 29 6 0 0.719639 9.179039 12.516693 30 6 0 1.088434 8.688651 11.278678 31 6 0 0.141663 8.795876 14.864534 32 1 0 4.952246 8.129941 0.460011 33 1 0 4.647762 5.110979 3.294404 34 1 0 1.281001 6.268640 3.235132 35 1 0 -0.185293 9.941299 1.667083 36 1 0 2.660976 8.883473 6.635189 37 1 0 1.585599 4.618595 9.986062 38 1 0 1.211545 5.378279 12.027295 39 1 0 0.551938 6.243787 14.221599 40 1 0 0.581498 10.239919 12.665807 41 1 0 1.242723 9.360564 10.447595 42 1 0 4.763435 8.531800 5.012638 43 1 0 5.075293 6.832070 5.440655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.047220 0.000000 3 F 5.659345 5.431870 0.000000 4 O 2.787684 4.926842 4.225685 0.000000 5 H 2.760685 4.448074 4.556858 0.964561 0.000000 6 N 6.854540 5.149045 5.403029 4.153469 4.679244 7 N 6.506589 5.189750 3.424511 4.004586 4.627382 8 N 5.341909 5.296631 3.598283 2.868164 3.626225 9 N 2.595714 7.614635 4.745860 4.191342 4.214089 10 N 9.328332 14.554928 11.564742 11.689502 11.572368 11 C 7.256549 5.074435 4.620421 4.568736 5.105755 12 C 5.614808 5.259223 4.833564 3.010013 3.677964 13 C 4.289985 5.763464 2.963248 2.344325 3.189057 14 C 3.325091 4.902439 2.839299 1.409658 1.948159 15 C 4.512553 3.610743 2.359825 2.456462 2.515586 16 C 5.013770 2.341886 3.626484 2.774625 2.483608 17 C 6.301027 1.342843 4.090558 4.157397 3.814000 18 C 7.037139 2.367988 3.630247 5.046518 4.814036 19 C 6.680917 3.600315 2.371264 4.850249 4.806520 20 C 5.529393 4.075038 1.364650 3.751649 3.867892 21 C 2.809334 5.807475 2.868471 2.389997 2.671748 22 C 1.769695 6.640987 4.181847 2.858388 2.949018 23 C 1.690053 8.364491 6.601940 4.428358 4.330536 24 C 2.555302 8.505848 6.069617 4.887232 4.829496 25 C 3.984870 9.724823 7.068445 6.342536 6.261036 26 C 4.674190 10.799419 8.418853 7.288951 7.175991 27 C 6.048752 11.969295 9.429440 8.624459 8.503465 28 C 6.750449 12.172629 9.283167 9.111497 9.006347 29 C 6.299907 11.236347 8.081233 8.380441 8.302889 30 C 4.993986 9.984976 6.883300 7.000251 6.938588 31 C 8.172999 13.478357 10.524965 10.534156 10.421676 32 H 8.281907 5.310179 5.160959 5.578153 6.049692 33 H 5.085793 5.648864 5.461336 2.696951 3.362091 34 H 4.721146 2.551193 4.517277 2.425969 1.986819 35 H 8.016631 2.593564 4.534792 6.083765 5.787701 36 H 3.753037 6.102642 2.208998 3.368146 3.633176 37 H 2.421022 9.124264 7.665424 5.199535 5.056587 38 H 4.384009 10.835797 8.799805 7.132100 7.007886 39 H 6.734830 12.824418 10.452362 9.407463 9.271547 40 H 7.131416 11.590146 8.212792 9.008862 8.943947 41 H 4.942081 9.313897 5.943871 6.566398 6.536892 42 H 4.922907 6.214561 2.327437 3.293059 4.054656 43 H 3.968049 6.627511 3.891377 2.490086 3.436593 6 7 8 9 10 6 N 0.000000 7 N 2.259058 0.000000 8 N 2.184281 1.351394 0.000000 9 N 7.974419 6.879038 6.040328 0.000000 10 N 15.541798 14.286092 13.536723 7.584295 0.000000 11 C 1.357510 1.316787 2.076760 7.940126 15.440285 12 C 1.315764 2.205701 1.345666 6.810283 14.351689 13 C 3.584025 2.421747 1.437812 4.703511 12.133333 14 C 4.255162 3.338894 2.455308 3.765425 11.340039 15 C 4.238831 3.165463 2.849662 4.616956 12.004318 16 C 4.108192 3.689563 3.427785 5.548011 12.853065 17 C 4.707680 4.247415 4.376302 6.592669 13.642738 18 C 5.415631 4.435739 4.862239 6.832545 13.612983 19 C 5.459030 3.961829 4.427994 6.114278 12.849291 20 C 4.904377 3.285437 3.448837 5.019309 12.063579 21 C 5.695825 4.534768 3.753685 2.374248 9.904369 22 C 6.711128 5.799140 4.863012 1.335828 8.877641 23 C 8.500435 7.970002 6.862315 2.299886 7.750566 24 C 8.871258 7.989276 7.030801 1.340654 6.842226 25 C 10.288749 9.284822 8.388582 2.432669 5.374177 26 C 11.309805 10.462993 9.482708 3.708862 4.818762 27 C 12.620543 11.673676 10.743518 4.846348 3.499141 28 C 13.000286 11.836960 11.030984 5.046268 2.586863 29 C 12.128736 10.814390 10.111333 4.202632 3.503085 30 C 10.761167 9.499715 8.763788 2.821342 4.821473 31 C 14.401256 13.182318 12.410045 6.442507 1.158718 32 H 2.145581 2.092183 3.114969 8.855551 16.307118 33 H 2.144345 3.227579 2.127810 6.642722 14.104942 34 H 3.952384 4.091135 3.570742 5.754522 13.085389 35 H 6.226160 5.333012 5.869398 7.741119 14.257552 36 H 6.175032 4.658856 4.145577 2.549082 9.697426 37 H 9.241419 8.880269 7.717139 3.332181 7.687860 38 H 11.177323 10.536492 9.463383 4.063944 5.616823 39 H 13.433188 12.585782 11.605086 5.807127 3.477492 40 H 12.606017 11.144367 10.552090 4.838513 3.483958 41 H 10.139827 8.737333 8.109704 2.454477 5.639452 42 H 4.200673 2.486264 2.045090 4.782474 11.975739 43 H 4.004791 3.236584 2.078591 4.666572 11.941981 11 12 13 14 15 11 C 0.000000 12 C 2.084437 0.000000 13 C 3.453467 2.515639 0.000000 14 C 4.237724 3.203301 1.543477 0.000000 15 C 3.952155 3.586315 2.540896 1.563298 0.000000 16 C 4.043188 3.696032 3.549630 2.561537 1.394291 17 C 4.429577 4.636977 4.679309 3.828359 2.392036 18 C 4.796916 5.408644 5.066556 4.355362 2.792459 19 C 4.665248 5.283156 4.387389 3.831262 2.395127 20 C 4.234386 4.445841 3.129584 2.573406 1.390430 21 C 5.580304 4.613975 2.510586 1.468525 2.417334 22 C 6.775531 5.533682 3.598684 2.560042 3.594721 23 C 8.821790 7.250450 5.670170 4.725816 5.816287 24 C 8.984307 7.651592 5.716977 4.780740 5.730666 25 C 10.335761 9.075546 7.033605 6.144005 6.998177 26 C 11.465514 10.062601 8.149805 7.277709 8.207157 27 C 12.719171 11.380223 9.382337 8.532075 9.396716 28 C 12.955133 11.800454 9.640578 8.811603 9.543922 29 C 11.972265 10.977208 8.722404 7.906703 8.531820 30 C 10.635156 9.606962 7.384542 6.537290 7.205941 31 C 14.322461 13.207098 11.011213 10.203710 10.894792 32 H 1.077018 3.123504 4.436190 5.183913 4.688827 33 H 3.141129 1.076057 2.845640 3.322473 4.000132 34 H 4.243370 3.474787 3.778440 2.786214 2.171969 35 H 5.570899 6.356616 6.137605 5.433727 3.870479 36 H 5.826134 5.203383 2.912031 2.183832 2.662874 37 H 9.667262 7.985404 6.581304 5.669857 6.774186 38 H 11.459774 9.910480 8.188032 7.323568 8.346738 39 H 13.599615 12.175452 10.260479 9.418777 10.327997 40 H 12.341216 11.502260 9.172497 8.397354 8.899910 41 H 9.906459 9.041976 6.746782 5.922049 6.466724 42 H 3.735411 3.332568 1.083584 2.172291 2.846590 43 H 4.123334 2.791413 1.088527 2.146697 3.470712 16 17 18 19 20 16 C 0.000000 17 C 1.383217 0.000000 18 C 2.426819 1.395005 0.000000 19 C 2.766455 2.370249 1.372861 0.000000 20 C 2.396520 2.732307 2.382479 1.360227 0.000000 21 C 3.540176 4.676340 4.974466 4.246738 2.979643 22 C 4.472484 5.646718 6.064590 5.451384 4.267681 23 C 6.403290 7.595969 8.191591 7.743794 6.631643 24 C 6.511709 7.599857 7.964670 7.351899 6.274559 25 C 7.810360 8.809221 9.052509 8.381437 7.380345 26 C 8.931006 9.965774 10.301890 9.698648 8.690064 27 C 10.150507 11.122320 11.366766 10.721619 9.768473 28 C 10.383728 11.254345 11.328014 10.592795 9.719234 29 C 9.443193 10.249873 10.209445 9.405224 8.572132 30 C 8.122254 8.986587 9.015241 8.227518 7.326572 31 C 11.740569 12.563001 12.574752 11.821492 10.999750 32 H 4.681330 4.777190 4.971346 4.923623 4.757695 33 H 4.033242 5.127072 6.056972 5.986678 5.063039 34 H 1.079101 2.123215 3.389754 3.843798 3.391026 35 H 3.388375 2.139210 1.084526 2.167360 3.379733 36 H 3.944283 4.863322 4.851978 3.891947 2.678764 37 H 7.254624 8.451222 9.125325 8.749277 7.655094 38 H 8.975704 10.078675 10.552870 10.035186 8.985269 39 H 11.031293 12.027008 12.331337 11.727461 10.763839 40 H 9.856114 10.565002 10.384166 9.518821 8.775189 41 H 7.454284 8.250844 8.166781 7.307605 6.443729 42 H 4.061336 5.011804 5.103530 4.177752 2.932275 43 H 4.392452 5.618053 6.104441 5.448473 4.159938 21 22 23 24 25 21 C 0.000000 22 C 1.382826 0.000000 23 C 3.793037 2.425035 0.000000 24 C 3.527407 2.222022 1.393115 0.000000 25 C 4.798576 3.597959 2.544307 1.468283 0.000000 26 C 6.015039 4.722029 3.012385 2.501616 1.397126 27 C 7.207960 5.974590 4.393093 3.767488 2.414540 28 C 7.398566 6.315926 5.202676 4.255386 2.787317 29 C 6.453392 5.531620 4.953047 3.747518 2.414460 30 C 5.091463 4.150600 3.779913 2.472142 1.397675 31 C 8.775958 7.728012 6.605691 5.683514 4.215462 32 H 6.484191 7.728417 9.833362 9.944572 11.271559 33 H 4.653199 5.332320 6.744769 7.321318 8.770742 34 H 3.867007 4.577252 6.213304 6.551027 7.915363 35 H 5.998911 7.045088 9.116419 8.856014 9.880035 36 H 1.080505 2.085884 4.455176 3.865677 4.915636 37 H 4.835818 3.483721 1.076972 2.223988 2.929045 38 H 6.196754 4.835497 2.706504 2.735154 2.157721 39 H 8.141759 6.862363 5.047391 4.641311 3.394984 40 H 6.931040 6.170202 5.894850 4.613006 3.395210 41 H 4.456875 3.756225 4.048086 2.657634 2.139978 42 H 2.695353 3.896861 6.108444 5.917586 7.108335 43 H 2.832605 3.576378 5.317494 5.502842 6.823001 26 27 28 29 30 26 C 0.000000 27 C 1.382035 0.000000 28 C 2.404001 1.397495 0.000000 29 C 2.783004 2.421319 1.397700 0.000000 30 C 2.410500 2.783389 2.404165 1.381727 0.000000 31 C 3.708796 2.445702 1.428146 2.448107 3.710288 32 H 12.435374 13.669015 13.850525 12.821043 11.501511 33 H 9.645793 10.994500 11.532416 10.818035 9.445485 34 H 8.921904 10.197396 10.571086 9.743352 8.401914 35 H 11.125264 12.142575 12.049071 10.913935 9.776209 36 H 6.239667 7.306162 7.292233 6.200664 4.906408 37 H 2.878594 4.208542 5.252175 5.286930 4.299231 38 H 1.080668 2.125147 3.377189 3.863582 3.396197 39 H 2.141969 1.080049 2.149792 3.398608 3.863415 40 H 3.863159 3.398522 2.149807 1.080178 2.141855 41 H 3.384334 3.863093 3.387747 2.141900 1.079801 42 H 8.305796 9.452731 9.564158 8.548803 7.265913 43 H 7.825838 9.078086 9.441940 8.634251 7.309203 31 32 33 34 35 31 C 0.000000 32 H 15.201167 0.000000 33 H 12.951884 4.152184 0.000000 34 H 11.955249 4.964251 3.560726 0.000000 35 H 13.251099 5.579637 7.024143 4.254083 0.000000 36 H 8.606784 6.629521 5.416629 4.505781 5.822570 37 H 6.582865 10.696239 7.375471 6.956327 10.033577 38 H 4.568867 12.464612 9.388419 8.837403 11.406415 39 H 2.663615 14.570573 11.724446 11.010659 13.108432 40 H 2.667042 13.135331 11.430824 10.256607 11.029464 41 H 4.586999 10.725056 8.990072 7.847361 8.914812 42 H 10.885328 4.574228 3.829847 4.517606 6.137535 43 H 10.816965 5.148440 2.784121 4.424753 7.181986 36 37 38 39 40 36 H 0.000000 37 H 5.529374 0.000000 38 H 6.592575 2.209902 0.000000 39 H 8.304794 4.652900 2.449318 0.000000 40 H 6.521697 6.307816 4.943704 4.288407 0.000000 41 H 4.095546 4.776699 4.284276 4.943136 2.476075 42 H 2.678932 7.081438 8.471483 10.381555 8.886915 43 H 3.385867 6.143139 7.773408 9.895039 9.165722 41 42 43 41 H 0.000000 42 H 6.528477 0.000000 43 H 6.793476 1.780319 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3366379 0.0584630 0.0557306 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.4821117650 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.4468657840 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-47478.chk" B after Tr= -0.000065 0.000037 -0.000021 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1521. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 2049 644. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1521. Iteration 1 A^-1*A deviation from orthogonality is 1.79D-15 for 1921 1794. Error on total polarization charges = 0.00602 SCF Done: E(RPW6B95D3) = -1756.79213802 A.U. after 5 cycles NFock= 5 Conv=0.63D-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 -0.000000626 -0.000000043 -0.000000087 2 9 -0.000000996 0.000001084 0.000000351 3 9 0.000000706 0.000000001 0.000000242 4 8 -0.000000953 -0.000000053 -0.000000140 5 1 -0.000000841 0.000000193 -0.000000043 6 7 -0.000001487 -0.000000482 -0.000000623 7 7 -0.000000525 -0.000000581 -0.000000383 8 7 -0.000000795 -0.000000543 -0.000000517 9 7 0.000000370 -0.000000157 -0.000000043 10 7 0.000002037 0.000000105 0.000000442 11 6 -0.000000804 -0.000000474 -0.000000425 12 6 -0.000001012 -0.000000521 -0.000000469 13 6 -0.000000436 -0.000000617 -0.000000317 14 6 -0.000000439 0.000000016 -0.000000194 15 6 -0.000000211 -0.000000195 0.000000218 16 6 -0.000000615 0.000000618 0.000000130 17 6 -0.000000612 0.000000794 0.000000347 18 6 -0.000000353 0.000000554 0.000000257 19 6 0.000000111 0.000001225 0.000000190 20 6 0.000000030 -0.000000217 0.000000126 21 6 -0.000000061 -0.000000200 0.000000030 22 6 -0.000000031 0.000000005 0.000000009 23 6 -0.000000188 -0.000000051 -0.000000208 24 6 0.000000261 0.000000064 -0.000000090 25 6 0.000000597 -0.000000021 0.000000166 26 6 0.000000537 -0.000000035 0.000000033 27 6 0.000000854 0.000000000 0.000000198 28 6 0.000001347 0.000000030 0.000000313 29 6 0.000001466 0.000000129 0.000000355 30 6 0.000001116 0.000000023 0.000000190 31 6 0.000001698 0.000000153 0.000000550 32 1 -0.000000923 -0.000000443 -0.000000451 33 1 -0.000001386 -0.000000529 -0.000000591 34 1 -0.000001051 0.000000568 0.000000073 35 1 -0.000000161 0.000001118 0.000000538 36 1 0.000000352 -0.000000208 -0.000000007 37 1 -0.000000397 0.000000024 -0.000000147 38 1 0.000000130 -0.000000009 0.000000009 39 1 0.000000787 0.000000016 0.000000171 40 1 0.000001828 0.000000115 0.000000449 41 1 0.000001177 0.000000039 0.000000300 42 1 -0.000000013 -0.000000693 -0.000000391 43 1 -0.000000486 -0.000000800 -0.000000564 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002037 RMS 0.000000603 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000524 RMS 0.000000079 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= -2.55D-11 DEPred=-1.82D-11 R= 1.40D+00 Trust test= 1.40D+00 RLast= 1.53D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 ITU= 0 0 0 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00118 0.00374 0.00562 0.00670 0.01092 Eigenvalues --- 0.01192 0.01448 0.01524 0.01620 0.01842 Eigenvalues --- 0.01854 0.01887 0.01987 0.02093 0.02122 Eigenvalues --- 0.02124 0.02156 0.02182 0.02189 0.02216 Eigenvalues --- 0.02229 0.02235 0.02254 0.02260 0.02309 Eigenvalues --- 0.02316 0.02379 0.02430 0.02508 0.02523 Eigenvalues --- 0.02589 0.03442 0.04340 0.05220 0.05444 Eigenvalues --- 0.05612 0.06220 0.06337 0.07063 0.07480 Eigenvalues --- 0.08066 0.08121 0.09301 0.12795 0.13340 Eigenvalues --- 0.15384 0.15740 0.15838 0.15917 0.15987 Eigenvalues --- 0.16002 0.16007 0.16011 0.16043 0.16127 Eigenvalues --- 0.16250 0.16658 0.19948 0.21680 0.22053 Eigenvalues --- 0.22840 0.23067 0.23343 0.23425 0.23656 Eigenvalues --- 0.23944 0.24360 0.24790 0.24909 0.24939 Eigenvalues --- 0.25208 0.25849 0.25875 0.26305 0.26692 Eigenvalues --- 0.27597 0.31336 0.33003 0.34352 0.34673 Eigenvalues --- 0.34937 0.35396 0.35500 0.35800 0.35862 Eigenvalues --- 0.35884 0.35951 0.35999 0.36098 0.36286 Eigenvalues --- 0.36454 0.36566 0.37041 0.38380 0.39857 Eigenvalues --- 0.40607 0.41202 0.41747 0.42306 0.43012 Eigenvalues --- 0.43751 0.44637 0.45067 0.46122 0.46270 Eigenvalues --- 0.46810 0.47257 0.47452 0.47828 0.49460 Eigenvalues --- 0.49959 0.51695 0.52344 0.52817 0.53536 Eigenvalues --- 0.53623 0.54434 0.54755 0.56347 0.57064 Eigenvalues --- 0.60987 0.67491 1.28703 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 235 234 233 232 231 230 229 228 227 226 RFO step: Lambda=-5.95584595D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.43682 0.56318 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002565 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34424 -0.00000 -0.00000 0.00000 -0.00000 3.34424 R2 3.19374 -0.00000 -0.00000 0.00000 -0.00000 3.19374 R3 2.53761 0.00000 0.00000 -0.00000 0.00000 2.53761 R4 2.57881 0.00000 0.00000 -0.00000 0.00000 2.57882 R5 1.82276 -0.00000 -0.00000 0.00000 -0.00000 1.82276 R6 2.66387 0.00000 0.00000 0.00000 0.00000 2.66387 R7 2.56532 0.00000 0.00000 -0.00000 0.00000 2.56532 R8 2.48643 0.00000 0.00000 0.00000 0.00000 2.48643 R9 2.55376 -0.00000 -0.00000 0.00000 -0.00000 2.55376 R10 2.48837 0.00000 0.00000 -0.00000 0.00000 2.48837 R11 2.54294 -0.00000 -0.00000 -0.00000 -0.00000 2.54294 R12 2.71707 0.00000 0.00000 0.00000 0.00000 2.71707 R13 2.52435 -0.00000 -0.00000 0.00000 -0.00000 2.52435 R14 2.53347 -0.00000 -0.00000 0.00000 -0.00000 2.53347 R15 2.18966 -0.00000 -0.00000 0.00000 -0.00000 2.18966 R16 2.03527 0.00000 0.00000 -0.00000 0.00000 2.03527 R17 2.03345 -0.00000 -0.00000 0.00000 -0.00000 2.03345 R18 2.91675 -0.00000 -0.00000 -0.00000 -0.00000 2.91675 R19 2.04768 0.00000 -0.00000 0.00000 -0.00000 2.04768 R20 2.05702 -0.00000 -0.00000 0.00000 -0.00000 2.05702 R21 2.95420 -0.00000 -0.00000 -0.00000 -0.00000 2.95420 R22 2.77511 -0.00000 -0.00000 0.00000 -0.00000 2.77511 R23 2.63483 -0.00000 -0.00000 -0.00000 -0.00000 2.63483 R24 2.62753 0.00000 0.00000 -0.00000 0.00000 2.62753 R25 2.61390 -0.00000 -0.00000 -0.00000 -0.00000 2.61390 R26 2.03921 -0.00000 -0.00000 -0.00000 -0.00000 2.03921 R27 2.63618 0.00000 0.00000 -0.00000 0.00000 2.63618 R28 2.59433 0.00000 0.00000 -0.00000 0.00000 2.59433 R29 2.04946 0.00000 0.00000 -0.00000 0.00000 2.04946 R30 2.57046 0.00000 0.00000 -0.00000 0.00000 2.57046 R31 2.61316 -0.00000 -0.00000 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D95 -0.00119 0.00000 0.00000 0.00000 0.00000 -0.00119 D96 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 D97 3.13796 0.00000 0.00000 -0.00000 0.00000 3.13796 D98 -0.00250 0.00000 0.00000 0.00000 0.00000 -0.00250 D99 0.00142 0.00000 -0.00000 -0.00000 -0.00000 0.00142 D100 -3.14100 0.00000 -0.00000 -0.00000 -0.00000 -3.14100 D101 -3.14131 0.00000 0.00000 -0.00000 0.00000 -3.14131 D102 -0.00054 0.00000 0.00000 -0.00000 0.00000 -0.00054 D103 0.00073 -0.00000 -0.00000 -0.00000 -0.00000 0.00073 D104 3.14114 0.00000 -0.00000 0.00000 -0.00000 3.14114 D105 -3.14003 -0.00000 -0.00000 -0.00000 -0.00000 -3.14003 D106 0.00038 0.00000 -0.00000 0.00000 -0.00000 0.00038 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000157 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.938552D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230415 5.330083 7.763596 2 9 0 -0.203581 7.355445 1.467816 3 9 0 3.054946 10.102379 4.835541 4 8 0 2.795738 5.892481 5.092399 5 1 0 1.848577 5.713665 5.056489 6 7 0 4.825370 6.250006 1.486282 7 7 0 4.794782 8.246439 2.543003 8 7 0 4.713262 7.233235 3.433530 9 7 0 1.924307 7.702738 8.770838 10 7 0 -0.168176 9.200035 15.905342 11 6 0 4.864257 7.603933 1.395708 12 6 0 4.719664 6.055147 2.783236 13 6 0 4.478086 7.503262 4.826039 14 6 0 2.992692 7.285279 5.184377 15 6 0 2.086297 8.055943 4.170265 16 6 0 1.291247 7.347101 3.270550 17 6 0 0.557316 8.048044 2.330702 18 6 0 0.529609 9.442654 2.312421 19 6 0 1.357729 10.111261 3.179560 20 6 0 2.141009 9.441476 4.067298 21 6 0 2.641613 7.810410 6.510102 22 6 0 2.259316 7.094468 7.629692 23 6 0 1.765543 5.490817 9.380487 24 6 0 1.654978 6.829082 9.751420 25 6 0 1.266451 7.316553 11.080809 26 6 0 1.070488 6.442319 12.152851 27 6 0 0.701265 6.922708 13.394994 28 6 0 0.523251 8.296111 13.582259 29 6 0 0.719684 9.179044 12.516703 30 6 0 1.088478 8.688655 11.278689 31 6 0 0.141664 8.795877 14.864533 32 1 0 4.952242 8.129949 0.460009 33 1 0 4.647775 5.110988 3.294406 34 1 0 1.281006 6.268629 3.235136 35 1 0 -0.185311 9.941277 1.667083 36 1 0 2.660969 8.883475 6.635187 37 1 0 1.585617 4.618594 9.986064 38 1 0 1.211462 5.378271 12.027274 39 1 0 0.551858 6.243781 14.221578 40 1 0 0.581578 10.239927 12.665827 41 1 0 1.242801 9.360571 10.447614 42 1 0 4.763429 8.531812 5.012636 43 1 0 5.075297 6.832085 5.440655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.047217 0.000000 3 F 5.659343 5.431870 0.000000 4 O 2.787683 4.926842 4.225684 0.000000 5 H 2.760681 4.448075 4.556858 0.964561 0.000000 6 N 6.854541 5.149047 5.403029 4.153470 4.679246 7 N 6.506589 5.189752 3.424510 4.004587 4.627384 8 N 5.341909 5.296631 3.598282 2.868164 3.626225 9 N 2.595714 7.614633 4.745860 4.191341 4.214088 10 N 9.328333 14.554927 11.564741 11.689501 11.572366 11 C 7.256550 5.074438 4.620421 4.568738 5.105757 12 C 5.614808 5.259224 4.833563 3.010015 3.677966 13 C 4.289985 5.763464 2.963247 2.344325 3.189057 14 C 3.325090 4.902439 2.839298 1.409658 1.948159 15 C 4.512550 3.610743 2.359825 2.456462 2.515586 16 C 5.013767 2.341886 3.626484 2.774625 2.483608 17 C 6.301024 1.342844 4.090558 4.157398 3.814000 18 C 7.037137 2.367988 3.630247 5.046518 4.814037 19 C 6.680915 3.600316 2.371265 4.850250 4.806521 20 C 5.529391 4.075037 1.364650 3.751648 3.867892 21 C 2.809333 5.807475 2.868470 2.389997 2.671748 22 C 1.769695 6.640985 4.181846 2.858387 2.949016 23 C 1.690053 8.364487 6.601939 4.428355 4.330532 24 C 2.555302 8.505844 6.069617 4.887231 4.829493 25 C 3.984870 9.724820 7.068444 6.342535 6.261034 26 C 4.674191 10.799398 8.418855 7.288949 7.175981 27 C 6.048752 11.969276 9.429441 8.624458 8.503457 28 C 6.750450 12.172627 9.283165 9.111496 9.006346 29 C 6.299908 11.236362 8.081228 8.380441 8.302894 30 C 4.993987 9.984993 6.883296 7.000250 6.938594 31 C 8.173000 13.478355 10.524963 10.534155 10.421675 32 H 8.281907 5.310183 5.160959 5.578155 6.049694 33 H 5.085793 5.648864 5.461335 2.696952 3.362093 34 H 4.721144 2.551193 4.517277 2.425969 1.986819 35 H 8.016628 2.593563 4.534792 6.083765 5.787701 36 H 3.753036 6.102642 2.208997 3.368145 3.633176 37 H 2.421021 9.124260 7.665423 5.199532 5.056583 38 H 4.384009 10.835761 8.799810 7.132099 7.007870 39 H 6.734830 12.824388 10.452365 9.407461 9.271535 40 H 7.131416 11.590174 8.212785 9.008862 8.943956 41 H 4.942082 9.313932 5.943863 6.566399 6.536904 42 H 4.922907 6.214561 2.327436 3.293059 4.054656 43 H 3.968050 6.627511 3.891376 2.490086 3.436593 6 7 8 9 10 6 N 0.000000 7 N 2.259058 0.000000 8 N 2.184281 1.351394 0.000000 9 N 7.974419 6.879038 6.040328 0.000000 10 N 15.541798 14.286091 13.536721 7.584295 0.000000 11 C 1.357510 1.316787 2.076760 7.940127 15.440285 12 C 1.315764 2.205701 1.345666 6.810284 14.351689 13 C 3.584025 2.421747 1.437812 4.703512 12.133332 14 C 4.255163 3.338894 2.455308 3.765424 11.340038 15 C 4.238832 3.165464 2.849662 4.616954 12.004317 16 C 4.108193 3.689565 3.427785 5.548010 12.853064 17 C 4.707682 4.247417 4.376303 6.592667 13.642737 18 C 5.415632 4.435741 4.862239 6.832543 13.612981 19 C 5.459031 3.961831 4.427995 6.114277 12.849289 20 C 4.904378 3.285437 3.448837 5.019309 12.063578 21 C 5.695825 4.534769 3.753685 2.374247 9.904368 22 C 6.711129 5.799141 4.863012 1.335828 8.877641 23 C 8.500435 7.970002 6.862315 2.299885 7.750568 24 C 8.871258 7.989276 7.030802 1.340654 6.842227 25 C 10.288750 9.284822 8.388583 2.432668 5.374177 26 C 11.309811 10.463000 9.482716 3.708864 4.818763 27 C 12.620547 11.673682 10.743524 4.846349 3.499141 28 C 13.000286 11.836960 11.030984 5.046268 2.586863 29 C 12.128732 10.814383 10.111324 4.202630 3.503085 30 C 10.761162 9.499707 8.763779 2.821340 4.821474 31 C 14.401256 13.182317 12.410044 6.442506 1.158718 32 H 2.145581 2.092183 3.114969 8.855551 16.307117 33 H 2.144345 3.227579 2.127810 6.642722 14.104942 34 H 3.952386 4.091137 3.570743 5.754520 13.085388 35 H 6.226162 5.333014 5.869399 7.741116 14.257550 36 H 6.175032 4.658856 4.145577 2.549082 9.697424 37 H 9.241418 8.880267 7.717138 3.332181 7.687863 38 H 11.177333 10.536506 9.463399 4.063947 5.616822 39 H 13.433195 12.585792 11.605098 5.807128 3.477492 40 H 12.606009 11.144354 10.552076 4.838511 3.483958 41 H 10.139818 8.737318 8.109688 2.454473 5.639452 42 H 4.200672 2.486263 2.045090 4.782475 11.975738 43 H 4.004791 3.236583 2.078591 4.666573 11.941979 11 12 13 14 15 11 C 0.000000 12 C 2.084437 0.000000 13 C 3.453467 2.515639 0.000000 14 C 4.237725 3.203301 1.543477 0.000000 15 C 3.952156 3.586315 2.540896 1.563297 0.000000 16 C 4.043190 3.696033 3.549630 2.561537 1.394291 17 C 4.429580 4.636978 4.679309 3.828358 2.392036 18 C 4.796919 5.408645 5.066556 4.355362 2.792459 19 C 4.665250 5.283157 4.387389 3.831262 2.395128 20 C 4.234387 4.445841 3.129584 2.573405 1.390430 21 C 5.580305 4.613976 2.510586 1.468524 2.417333 22 C 6.775532 5.533683 3.598684 2.560042 3.594719 23 C 8.821790 7.250450 5.670169 4.725815 5.816285 24 C 8.984307 7.651592 5.716978 4.780740 5.730664 25 C 10.335761 9.075546 7.033605 6.144004 6.998175 26 C 11.465520 10.062608 8.149815 7.277710 8.207151 27 C 12.719176 11.380229 9.382346 8.532076 9.396710 28 C 12.955133 11.800454 9.640577 8.811602 9.543921 29 C 11.972259 10.977202 8.722394 7.906701 8.531824 30 C 10.635151 9.606956 7.384530 6.537287 7.205946 31 C 14.322460 13.207098 11.011211 10.203709 10.894791 32 H 1.077018 3.123504 4.436190 5.183914 4.688829 33 H 3.141129 1.076057 2.845640 3.322474 4.000132 34 H 4.243373 3.474789 3.778441 2.786214 2.171969 35 H 5.570902 6.356618 6.137605 5.433727 3.870479 36 H 5.826135 5.203383 2.912031 2.183832 2.662874 37 H 9.667261 7.985403 6.581302 5.669856 6.774184 38 H 11.459785 9.910494 8.188052 7.323571 8.346727 39 H 13.599623 12.175462 10.260493 9.418779 10.327988 40 H 12.341206 11.502250 9.172480 8.397351 8.899918 41 H 9.906449 9.041964 6.746760 5.922045 6.466735 42 H 3.735411 3.332568 1.083584 2.172291 2.846590 43 H 4.123334 2.791413 1.088527 2.146697 3.470712 16 17 18 19 20 16 C 0.000000 17 C 1.383217 0.000000 18 C 2.426819 1.395005 0.000000 19 C 2.766456 2.370250 1.372861 0.000000 20 C 2.396520 2.732307 2.382478 1.360227 0.000000 21 C 3.540175 4.676339 4.974465 4.246738 2.979643 22 C 4.472483 5.646717 6.064589 5.451383 4.267680 23 C 6.403286 7.595965 8.191587 7.743791 6.631641 24 C 6.511706 7.599854 7.964667 7.351897 6.274557 25 C 7.810358 8.809218 9.052506 8.381434 7.380344 26 C 8.930993 9.965756 10.301874 9.698638 8.690058 27 C 10.150496 11.122305 11.366751 10.721609 9.768468 28 C 10.383727 11.254343 11.328012 10.592793 9.719233 29 C 9.443202 10.249885 10.209456 9.405231 8.572134 30 C 8.122264 8.986600 9.015254 8.227526 7.326576 31 C 11.740569 12.562999 12.574750 11.821491 10.999748 32 H 4.681333 4.777193 4.971349 4.923625 4.757696 33 H 4.033243 5.127073 6.056973 5.986679 5.063039 34 H 1.079101 2.123215 3.389754 3.843799 3.391025 35 H 3.388375 2.139210 1.084526 2.167361 3.379733 36 H 3.944283 4.863321 4.851977 3.891946 2.678764 37 H 7.254621 8.451219 9.125322 8.749275 7.655092 38 H 8.975682 10.078646 10.552843 10.035169 8.985261 39 H 11.031275 12.026984 12.331314 11.727446 10.763831 40 H 9.856130 10.565025 10.384187 9.518835 8.775195 41 H 7.454305 8.250872 8.166808 7.307623 6.443738 42 H 4.061336 5.011804 5.103530 4.177753 2.932275 43 H 4.392452 5.618053 6.104441 5.448473 4.159938 21 22 23 24 25 21 C 0.000000 22 C 1.382826 0.000000 23 C 3.793036 2.425034 0.000000 24 C 3.527406 2.222022 1.393115 0.000000 25 C 4.798575 3.597958 2.544307 1.468283 0.000000 26 C 6.015041 4.722030 3.012384 2.501616 1.397126 27 C 7.207962 5.974590 4.393093 3.767488 2.414540 28 C 7.398566 6.315926 5.202678 4.255386 2.787317 29 C 6.453389 5.531618 4.953049 3.747518 2.414461 30 C 5.091460 4.150599 3.779915 2.472142 1.397675 31 C 8.775957 7.728012 6.605692 5.683514 4.215462 32 H 6.484191 7.728417 9.833362 9.944572 11.271559 33 H 4.653199 5.332320 6.744769 7.321319 8.770743 34 H 3.867007 4.577251 6.213301 6.551024 7.915361 35 H 5.998910 7.045086 9.116415 8.856011 9.880031 36 H 1.080505 2.085884 4.455176 3.865677 4.915636 37 H 4.835817 3.483721 1.076972 2.223988 2.929047 38 H 6.196759 4.835499 2.706502 2.735155 2.157721 39 H 8.141761 6.862364 5.047391 4.641311 3.394984 40 H 6.931035 6.170200 5.894852 4.613006 3.395210 41 H 4.456869 3.756223 4.048088 2.657634 2.139978 42 H 2.695353 3.896861 6.108445 5.917586 7.108335 43 H 2.832606 3.576378 5.317495 5.502843 6.823002 26 27 28 29 30 26 C 0.000000 27 C 1.382035 0.000000 28 C 2.404001 1.397495 0.000000 29 C 2.783004 2.421319 1.397700 0.000000 30 C 2.410499 2.783389 2.404165 1.381727 0.000000 31 C 3.708796 2.445702 1.428146 2.448107 3.710288 32 H 12.435379 13.669019 13.850524 12.821039 11.501507 33 H 9.645801 10.994506 11.532416 10.818029 9.445479 34 H 8.921890 10.197384 10.571085 9.743361 8.401925 35 H 11.125244 12.142557 12.049069 10.913949 9.776224 36 H 6.239670 7.306165 7.292232 6.200660 4.906403 37 H 2.878593 4.208542 5.252178 5.286935 4.299235 38 H 1.080668 2.125146 3.377189 3.863582 3.396197 39 H 2.141969 1.080049 2.149792 3.398608 3.863415 40 H 3.863159 3.398522 2.149807 1.080178 2.141855 41 H 3.384334 3.863093 3.387746 2.141900 1.079801 42 H 8.305809 9.452742 9.564157 8.548790 7.265898 43 H 7.825854 9.078099 9.441939 8.634237 7.309187 31 32 33 34 35 31 C 0.000000 32 H 15.201166 0.000000 33 H 12.951884 4.152184 0.000000 34 H 11.955249 4.964254 3.560727 0.000000 35 H 13.251096 5.579640 7.024143 4.254083 0.000000 36 H 8.606783 6.629522 5.416630 4.505781 5.822569 37 H 6.582868 10.696238 7.375470 6.956323 10.033573 38 H 4.568866 12.464621 9.388433 8.837379 11.406383 39 H 2.663615 14.570580 11.724455 11.010640 13.108404 40 H 2.667043 13.135323 11.430814 10.256624 11.029491 41 H 4.586999 10.725047 8.990061 7.847382 8.914845 42 H 10.885326 4.574227 3.829846 4.517607 6.137535 43 H 10.816964 5.148439 2.784122 4.424753 7.181986 36 37 38 39 40 36 H 0.000000 37 H 5.529373 0.000000 38 H 6.592581 2.209896 0.000000 39 H 8.304798 4.652899 2.449318 0.000000 40 H 6.521690 6.307821 4.943704 4.288407 0.000000 41 H 4.095537 4.776704 4.284276 4.943136 2.476075 42 H 2.678932 7.081437 8.471507 10.381572 8.886893 43 H 3.385867 6.143138 7.773438 9.895061 9.165698 41 42 43 41 H 0.000000 42 H 6.528449 0.000000 43 H 6.793446 1.780319 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3366378 0.0584630 0.0557306 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.4821924413 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.4469464614 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-47478.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= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 213. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 1691 217. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 213. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3167 986. Error on total polarization charges = 0.00602 SCF Done: E(RPW6B95D3) = -1756.79213802 A.U. after 5 cycles NFock= 5 Conv=0.37D-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 -0.000000597 -0.000000028 -0.000000084 2 9 -0.000001032 0.000001065 0.000000322 3 9 0.000000450 -0.000000133 0.000000042 4 8 -0.000000901 -0.000000085 -0.000000219 5 1 -0.000000851 0.000000234 -0.000000082 6 7 -0.000001335 -0.000000493 -0.000000556 7 7 -0.000000518 -0.000000541 -0.000000360 8 7 -0.000000709 -0.000000577 -0.000000467 9 7 0.000000356 -0.000000198 0.000000044 10 7 0.000002031 0.000000117 0.000000472 11 6 -0.000000926 -0.000000492 -0.000000467 12 6 -0.000001179 -0.000000518 -0.000000499 13 6 -0.000000341 -0.000000590 -0.000000372 14 6 -0.000000438 -0.000000160 -0.000000049 15 6 -0.000000233 0.000000149 0.000000127 16 6 -0.000000672 0.000000504 0.000000139 17 6 -0.000000662 0.000000704 0.000000301 18 6 -0.000000317 0.000000634 0.000000246 19 6 0.000000258 0.000001100 0.000000393 20 6 0.000000211 -0.000000003 0.000000210 21 6 -0.000000052 -0.000000138 0.000000071 22 6 -0.000000004 -0.000000024 -0.000000110 23 6 -0.000000233 -0.000000006 -0.000000145 24 6 0.000000256 0.000000062 -0.000000054 25 6 0.000000620 -0.000000003 0.000000123 26 6 0.000000528 -0.000000004 0.000000088 27 6 0.000000888 0.000000017 0.000000196 28 6 0.000001354 0.000000055 0.000000297 29 6 0.000001449 0.000000070 0.000000324 30 6 0.000001080 0.000000032 0.000000253 31 6 0.000001708 0.000000123 0.000000474 32 1 -0.000000914 -0.000000436 -0.000000448 33 1 -0.000001395 -0.000000533 -0.000000594 34 1 -0.000001041 0.000000526 0.000000056 35 1 -0.000000189 0.000001153 0.000000499 36 1 0.000000368 -0.000000220 -0.000000017 37 1 -0.000000413 0.000000017 -0.000000131 38 1 0.000000159 -0.000000022 0.000000015 39 1 0.000000807 0.000000021 0.000000174 40 1 0.000001808 0.000000102 0.000000445 41 1 0.000001150 0.000000031 0.000000301 42 1 -0.000000021 -0.000000712 -0.000000384 43 1 -0.000000511 -0.000000800 -0.000000572 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002031 RMS 0.000000597 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000426 RMS 0.000000051 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= 2.27D-12 DEPred=-1.94D-11 R=-1.17D-01 Trust test=-1.17D-01 RLast= 8.64D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 -1 ITU= 0 0 0 0 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00118 0.00374 0.00562 0.00670 0.01092 Eigenvalues --- 0.01192 0.01448 0.01524 0.01620 0.01842 Eigenvalues --- 0.01854 0.01887 0.01987 0.02093 0.02122 Eigenvalues --- 0.02124 0.02156 0.02182 0.02189 0.02216 Eigenvalues --- 0.02229 0.02235 0.02254 0.02260 0.02309 Eigenvalues --- 0.02316 0.02379 0.02430 0.02508 0.02523 Eigenvalues --- 0.02589 0.03442 0.04340 0.05220 0.05444 Eigenvalues --- 0.05612 0.06220 0.06337 0.07063 0.07480 Eigenvalues --- 0.08066 0.08121 0.09301 0.12795 0.13340 Eigenvalues --- 0.15384 0.15740 0.15838 0.15917 0.15987 Eigenvalues --- 0.16002 0.16007 0.16011 0.16043 0.16127 Eigenvalues --- 0.16250 0.16658 0.19948 0.21680 0.22053 Eigenvalues --- 0.22840 0.23067 0.23343 0.23425 0.23656 Eigenvalues --- 0.23944 0.24360 0.24790 0.24909 0.24939 Eigenvalues --- 0.25208 0.25849 0.25875 0.26305 0.26692 Eigenvalues --- 0.27597 0.31336 0.33003 0.34352 0.34673 Eigenvalues --- 0.34937 0.35396 0.35500 0.35800 0.35862 Eigenvalues --- 0.35884 0.35951 0.35999 0.36098 0.36286 Eigenvalues --- 0.36454 0.36566 0.37041 0.38380 0.39857 Eigenvalues --- 0.40607 0.41202 0.41747 0.42306 0.43012 Eigenvalues --- 0.43751 0.44637 0.45067 0.46122 0.46270 Eigenvalues --- 0.46810 0.47257 0.47452 0.47828 0.49460 Eigenvalues --- 0.49959 0.51695 0.52344 0.52817 0.53536 Eigenvalues --- 0.53623 0.54434 0.54755 0.56347 0.57064 Eigenvalues --- 0.60987 0.67491 1.28703 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 236 235 234 233 232 231 230 229 228 227 RFO step: Lambda=-1.54362153D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.17850229D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000917 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34424 -0.00000 0.00000 -0.00000 -0.00000 3.34424 R2 3.19374 -0.00000 0.00000 -0.00000 -0.00000 3.19374 R3 2.53761 0.00000 0.00000 0.00000 0.00000 2.53761 R4 2.57882 0.00000 0.00000 0.00000 0.00000 2.57882 R5 1.82276 -0.00000 0.00000 -0.00000 -0.00000 1.82276 R6 2.66387 -0.00000 0.00000 -0.00000 -0.00000 2.66387 R7 2.56532 0.00000 0.00000 0.00000 0.00000 2.56532 R8 2.48643 0.00000 0.00000 0.00000 0.00000 2.48643 R9 2.55376 -0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48837 0.00000 0.00000 0.00000 0.00000 2.48837 R11 2.54294 -0.00000 0.00000 -0.00000 -0.00000 2.54294 R12 2.71707 -0.00000 0.00000 -0.00000 -0.00000 2.71707 R13 2.52435 -0.00000 0.00000 0.00000 0.00000 2.52435 R14 2.53347 -0.00000 0.00000 -0.00000 -0.00000 2.53347 R15 2.18966 -0.00000 0.00000 -0.00000 -0.00000 2.18966 R16 2.03527 0.00000 0.00000 0.00000 0.00000 2.03527 R17 2.03345 -0.00000 0.00000 -0.00000 -0.00000 2.03345 R18 2.91675 0.00000 0.00000 0.00000 0.00000 2.91675 R19 2.04768 -0.00000 0.00000 -0.00000 -0.00000 2.04768 R20 2.05702 -0.00000 0.00000 -0.00000 -0.00000 2.05702 R21 2.95420 -0.00000 0.00000 -0.00000 -0.00000 2.95420 R22 2.77511 -0.00000 0.00000 -0.00000 -0.00000 2.77511 R23 2.63483 0.00000 0.00000 0.00000 0.00000 2.63483 R24 2.62753 0.00000 0.00000 0.00000 0.00000 2.62753 R25 2.61390 0.00000 0.00000 0.00000 0.00000 2.61390 R26 2.03921 0.00000 0.00000 0.00000 0.00000 2.03921 R27 2.63618 0.00000 0.00000 0.00000 0.00000 2.63618 R28 2.59433 0.00000 0.00000 0.00000 0.00000 2.59433 R29 2.04946 0.00000 0.00000 0.00000 0.00000 2.04946 R30 2.57046 0.00000 0.00000 0.00000 0.00000 2.57046 R31 2.61316 -0.00000 0.00000 -0.00000 -0.00000 2.61316 R32 2.04186 -0.00000 0.00000 -0.00000 -0.00000 2.04186 R33 2.63261 -0.00000 0.00000 0.00000 0.00000 2.63261 R34 2.03518 -0.00000 0.00000 -0.00000 -0.00000 2.03518 R35 2.77465 -0.00000 0.00000 -0.00000 -0.00000 2.77465 R36 2.64018 -0.00000 0.00000 -0.00000 -0.00000 2.64018 R37 2.64122 -0.00000 0.00000 -0.00000 -0.00000 2.64122 R38 2.61167 -0.00000 0.00000 -0.00000 -0.00000 2.61167 R39 2.04217 -0.00000 0.00000 -0.00000 -0.00000 2.04217 R40 2.64088 -0.00000 0.00000 -0.00000 -0.00000 2.64088 R41 2.04100 -0.00000 0.00000 -0.00000 -0.00000 2.04100 R42 2.64127 -0.00000 0.00000 0.00000 0.00000 2.64127 R43 2.69881 0.00000 0.00000 0.00000 0.00000 2.69881 R44 2.61109 -0.00000 0.00000 -0.00000 -0.00000 2.61109 R45 2.04124 -0.00000 0.00000 -0.00000 -0.00000 2.04124 R46 2.04053 -0.00000 0.00000 -0.00000 -0.00000 2.04053 A1 1.55286 -0.00000 0.00000 -0.00000 -0.00000 1.55286 A2 1.89948 0.00000 0.00000 0.00000 0.00000 1.89948 A3 1.78828 -0.00000 0.00000 -0.00000 -0.00000 1.78828 A4 1.78391 0.00000 0.00000 -0.00000 -0.00000 1.78391 A5 1.91521 0.00000 0.00000 0.00000 0.00000 1.91521 A6 2.10281 -0.00000 0.00000 0.00000 0.00000 2.10281 A7 2.25650 -0.00000 0.00000 -0.00000 -0.00000 2.25650 A8 1.95894 -0.00000 0.00000 -0.00000 -0.00000 1.95894 A9 2.01197 -0.00000 0.00000 0.00000 0.00000 2.01197 A10 2.15007 0.00000 0.00000 0.00000 0.00000 2.15007 A11 2.12112 0.00000 0.00000 -0.00000 -0.00000 2.12112 A12 1.92524 0.00000 0.00000 0.00000 0.00000 1.92524 A13 2.21875 -0.00000 0.00000 -0.00000 -0.00000 2.21875 A14 2.13919 -0.00000 0.00000 0.00000 0.00000 2.13919 A15 1.93450 -0.00000 0.00000 -0.00000 -0.00000 1.93450 A16 1.87756 -0.00000 0.00000 -0.00000 -0.00000 1.87756 A17 1.91910 -0.00000 0.00000 -0.00000 -0.00000 1.91910 A18 1.92570 0.00000 0.00000 -0.00000 -0.00000 1.92570 A19 1.88581 0.00000 0.00000 0.00000 0.00000 1.88581 A20 1.92151 0.00000 0.00000 0.00000 0.00000 1.92151 A21 1.83263 -0.00000 0.00000 0.00000 0.00000 1.83263 A22 1.94308 0.00000 0.00000 0.00000 0.00000 1.94308 A23 1.95931 0.00000 0.00000 -0.00000 -0.00000 1.95931 A24 1.91532 -0.00000 0.00000 -0.00000 -0.00000 1.91532 A25 1.97051 0.00000 0.00000 -0.00000 -0.00000 1.97051 A26 1.84494 -0.00000 0.00000 0.00000 0.00000 1.84494 A27 2.09276 -0.00000 0.00000 0.00000 0.00000 2.09276 A28 2.11351 -0.00000 0.00000 0.00000 0.00000 2.11351 A29 2.07288 0.00000 0.00000 -0.00000 -0.00000 2.07288 A30 2.07531 0.00000 0.00000 -0.00000 -0.00000 2.07531 A31 2.13493 -0.00000 0.00000 0.00000 0.00000 2.13493 A32 2.07045 -0.00000 0.00000 -0.00000 -0.00000 2.07045 A33 2.06678 -0.00000 0.00000 -0.00000 -0.00000 2.06678 A34 2.08972 0.00000 0.00000 0.00000 0.00000 2.08972 A35 2.12474 -0.00000 0.00000 0.00000 0.00000 2.12474 A36 2.05626 0.00000 0.00000 0.00000 0.00000 2.05626 A37 2.07205 -0.00000 0.00000 -0.00000 -0.00000 2.07205 A38 2.15264 -0.00000 0.00000 -0.00000 -0.00000 2.15264 A39 2.11738 -0.00000 0.00000 -0.00000 -0.00000 2.11738 A40 2.05699 -0.00000 0.00000 -0.00000 -0.00000 2.05698 A41 2.11133 -0.00000 0.00000 -0.00000 -0.00000 2.11133 A42 2.11337 0.00000 0.00000 0.00000 0.00000 2.11337 A43 2.22921 -0.00000 0.00000 -0.00000 -0.00000 2.22921 A44 2.04357 0.00000 0.00000 -0.00000 -0.00000 2.04357 A45 2.01020 0.00000 0.00000 0.00000 0.00000 2.01020 A46 1.96628 0.00000 0.00000 0.00000 0.00000 1.96628 A47 2.19193 -0.00000 0.00000 0.00000 0.00000 2.19193 A48 2.12377 -0.00000 0.00000 -0.00000 -0.00000 2.12377 A49 1.94757 0.00000 0.00000 0.00000 0.00000 1.94758 A50 2.10236 -0.00000 0.00000 0.00000 0.00000 2.10236 A51 2.23321 -0.00000 0.00000 -0.00000 -0.00000 2.23321 A52 1.99908 0.00000 0.00000 0.00000 0.00000 1.99908 A53 2.09328 0.00000 0.00000 0.00000 0.00000 2.09328 A54 2.19076 -0.00000 0.00000 -0.00000 -0.00000 2.19076 A55 2.12246 -0.00000 0.00000 -0.00000 -0.00000 2.12246 A56 2.08037 0.00000 0.00000 0.00000 0.00000 2.08037 A57 2.08036 0.00000 0.00000 0.00000 0.00000 2.08036 A58 2.10554 0.00000 0.00000 -0.00000 -0.00000 2.10554 A59 2.10442 -0.00000 0.00000 -0.00000 -0.00000 2.10442 A60 2.07321 -0.00000 0.00000 0.00000 0.00000 2.07321 A61 2.08986 -0.00000 0.00000 -0.00000 -0.00000 2.08986 A62 2.10170 0.00000 0.00000 0.00000 0.00000 2.10170 A63 2.09162 0.00000 0.00000 0.00000 0.00000 2.09162 A64 2.09527 -0.00000 0.00000 0.00000 0.00000 2.09527 A65 2.09238 0.00000 0.00000 -0.00000 -0.00000 2.09238 A66 2.09554 0.00000 0.00000 -0.00000 -0.00000 2.09554 A67 2.09022 0.00000 0.00000 -0.00000 -0.00000 2.09022 A68 2.09117 -0.00000 0.00000 -0.00000 -0.00000 2.09117 A69 2.10179 0.00000 0.00000 0.00000 0.00000 2.10179 A70 2.10512 0.00000 0.00000 -0.00000 -0.00000 2.10512 A71 2.07568 0.00000 0.00000 0.00000 0.00000 2.07568 A72 2.10239 -0.00000 0.00000 0.00000 0.00000 2.10239 A73 3.14039 -0.00000 0.00000 -0.00000 -0.00000 3.14039 A74 3.14133 -0.00000 0.00000 -0.00000 -0.00000 3.14133 D1 -0.00331 -0.00000 0.00000 -0.00000 -0.00000 -0.00331 D2 3.08612 -0.00000 0.00000 -0.00000 -0.00000 3.08612 D3 -0.00231 0.00000 0.00000 -0.00000 -0.00000 -0.00231 D4 3.13036 0.00000 0.00000 -0.00000 -0.00000 3.13036 D5 -2.86312 0.00000 0.00000 0.00000 0.00000 -2.86312 D6 -0.79163 -0.00000 0.00000 0.00000 0.00000 -0.79163 D7 1.27285 0.00000 0.00000 0.00000 0.00000 1.27285 D8 0.00408 0.00000 0.00000 0.00000 0.00000 0.00408 D9 3.13865 0.00000 0.00000 0.00000 0.00000 3.13865 D10 -0.01312 0.00000 0.00000 -0.00000 -0.00000 -0.01312 D11 3.13016 -0.00000 0.00000 -0.00000 -0.00000 3.13016 D12 -0.01427 0.00000 0.00000 0.00000 0.00000 -0.01427 D13 -3.02741 0.00000 0.00000 -0.00000 -0.00000 -3.02741 D14 0.00631 -0.00000 0.00000 -0.00000 -0.00000 0.00631 D15 -3.12838 -0.00000 0.00000 -0.00000 -0.00000 -3.12838 D16 0.01816 -0.00000 0.00000 0.00000 0.00000 0.01816 D17 -3.12503 -0.00000 0.00000 -0.00000 -0.00000 -3.12503 D18 3.01664 -0.00000 0.00000 0.00000 0.00000 3.01664 D19 -0.12655 0.00000 0.00000 0.00000 0.00000 -0.12655 D20 1.74106 0.00000 0.00000 0.00000 0.00000 1.74106 D21 -0.36561 0.00000 0.00000 0.00000 0.00000 -0.36561 D22 -2.45820 0.00000 0.00000 0.00000 0.00000 -2.45820 D23 -1.24411 0.00000 0.00000 0.00000 0.00000 -1.24411 D24 2.93240 -0.00000 0.00000 0.00000 0.00000 2.93240 D25 0.83981 0.00000 0.00000 0.00000 0.00000 0.83981 D26 0.00822 0.00000 0.00000 0.00000 0.00000 0.00822 D27 -3.08352 0.00000 0.00000 0.00000 0.00000 -3.08352 D28 -0.01022 -0.00000 0.00000 -0.00000 -0.00000 -0.01022 D29 -3.14069 -0.00000 0.00000 0.00000 0.00000 -3.14069 D30 1.21083 -0.00000 0.00000 -0.00000 -0.00000 1.21083 D31 -0.87924 -0.00000 0.00000 -0.00000 -0.00000 -0.87924 D32 -2.93236 0.00000 0.00000 -0.00000 -0.00000 -2.93236 D33 -2.99446 -0.00000 0.00000 -0.00000 -0.00000 -2.99446 D34 1.19865 -0.00000 0.00000 -0.00000 -0.00000 1.19865 D35 -0.85447 0.00000 0.00000 -0.00000 -0.00000 -0.85447 D36 -0.89297 0.00000 0.00000 -0.00000 -0.00000 -0.89297 D37 -2.98304 0.00000 0.00000 -0.00000 -0.00000 -2.98304 D38 1.24702 0.00000 0.00000 -0.00000 -0.00000 1.24702 D39 -0.07081 0.00000 0.00000 -0.00000 -0.00000 -0.07081 D40 -3.11477 0.00000 0.00000 -0.00000 -0.00000 -3.11477 D41 1.95042 -0.00000 0.00000 -0.00000 -0.00000 1.95042 D42 -1.09354 -0.00000 0.00000 -0.00000 -0.00000 -1.09354 D43 -2.20289 -0.00000 0.00000 -0.00000 -0.00000 -2.20289 D44 1.03634 -0.00000 0.00000 -0.00000 -0.00000 1.03634 D45 0.08882 0.00000 0.00000 0.00000 0.00000 0.08882 D46 -3.02962 0.00000 0.00000 0.00000 0.00000 -3.02962 D47 -1.97871 0.00000 0.00000 0.00000 0.00000 -1.97870 D48 1.18604 0.00000 0.00000 0.00000 0.00000 1.18604 D49 2.21045 0.00000 0.00000 0.00000 0.00000 2.21045 D50 -0.90800 0.00000 0.00000 0.00000 0.00000 -0.90800 D51 -3.07612 0.00000 0.00000 -0.00000 -0.00000 -3.07612 D52 -0.01163 0.00000 0.00000 0.00000 0.00000 -0.01163 D53 -0.02989 0.00000 0.00000 0.00000 0.00000 -0.02989 D54 3.03459 -0.00000 0.00000 0.00000 0.00000 3.03459 D55 0.05172 -0.00000 0.00000 -0.00000 -0.00000 0.05172 D56 3.13505 0.00000 0.00000 -0.00000 -0.00000 3.13505 D57 -2.99332 -0.00000 0.00000 -0.00000 -0.00000 -2.99332 D58 0.09000 0.00000 0.00000 -0.00000 -0.00000 0.09000 D59 3.13999 -0.00000 0.00000 -0.00000 -0.00000 3.13999 D60 -0.06866 0.00000 0.00000 0.00000 0.00000 -0.06866 D61 0.07263 -0.00000 0.00000 -0.00000 -0.00000 0.07263 D62 -3.13603 0.00000 0.00000 0.00000 0.00000 -3.13603 D63 -3.10264 0.00000 0.00000 -0.00000 -0.00000 -3.10264 D64 0.10828 0.00000 0.00000 -0.00000 -0.00000 0.10828 D65 0.10687 -0.00000 0.00000 -0.00000 -0.00000 0.10687 D66 -2.96539 -0.00000 0.00000 -0.00000 -0.00000 -2.96539 D67 -0.04617 0.00000 0.00000 0.00000 0.00000 -0.04617 D68 3.02264 0.00000 0.00000 0.00000 0.00000 3.02264 D69 3.03001 0.00000 0.00000 0.00000 0.00000 3.03001 D70 -0.05150 -0.00000 0.00000 -0.00000 -0.00000 -0.05150 D71 0.09394 0.00000 0.00000 -0.00000 -0.00000 0.09394 D72 -3.10423 -0.00000 0.00000 -0.00000 -0.00000 -3.10423 D73 -3.07043 0.00000 0.00000 0.00000 0.00000 -3.07043 D74 0.01459 0.00000 0.00000 -0.00000 -0.00000 0.01459 D75 0.00763 -0.00000 0.00000 0.00000 0.00000 0.00763 D76 3.13737 0.00000 0.00000 -0.00000 -0.00000 3.13737 D77 -3.12421 -0.00000 0.00000 0.00000 0.00000 -3.12421 D78 0.00554 0.00000 0.00000 0.00000 0.00000 0.00554 D79 -3.06104 0.00000 0.00000 0.00001 0.00001 -3.06103 D80 0.08040 0.00000 0.00000 0.00001 0.00001 0.08041 D81 0.09298 0.00000 0.00000 0.00001 0.00001 0.09300 D82 -3.04876 0.00000 0.00000 0.00001 0.00001 -3.04875 D83 -3.13844 -0.00000 0.00000 0.00000 0.00000 -3.13844 D84 0.01038 0.00000 0.00000 0.00000 0.00000 0.01038 D85 0.00331 -0.00000 0.00000 0.00000 0.00000 0.00331 D86 -3.13107 0.00000 0.00000 0.00000 0.00000 -3.13106 D87 3.13867 -0.00000 0.00000 -0.00000 -0.00000 3.13867 D88 -0.00176 0.00000 0.00000 -0.00000 -0.00000 -0.00176 D89 -0.00307 -0.00000 0.00000 -0.00000 -0.00000 -0.00307 D90 3.13968 0.00000 0.00000 -0.00000 -0.00000 3.13968 D91 -0.00119 0.00000 0.00000 -0.00000 -0.00000 -0.00119 D92 -3.14033 0.00000 0.00000 0.00000 0.00000 -3.14033 D93 3.13330 0.00000 0.00000 -0.00000 -0.00000 3.13330 D94 -0.00583 -0.00000 0.00000 -0.00000 -0.00000 -0.00583 D95 -0.00119 -0.00000 0.00000 -0.00000 -0.00000 -0.00119 D96 3.14154 -0.00000 0.00000 -0.00000 -0.00000 3.14154 D97 3.13796 -0.00000 0.00000 -0.00000 -0.00000 3.13796 D98 -0.00250 -0.00000 0.00000 -0.00000 -0.00000 -0.00250 D99 0.00142 -0.00000 0.00000 0.00000 0.00000 0.00142 D100 -3.14100 -0.00000 0.00000 0.00000 0.00000 -3.14100 D101 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D102 -0.00054 -0.00000 0.00000 -0.00000 -0.00000 -0.00054 D103 0.00073 0.00000 0.00000 0.00000 0.00000 0.00073 D104 3.14114 0.00000 0.00000 0.00000 0.00000 3.14114 D105 -3.14003 0.00000 0.00000 0.00000 0.00000 -3.14003 D106 0.00038 -0.00000 0.00000 0.00000 0.00000 0.00038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000056 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-1.567380D-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) 1.7697 -DE/DX = 0.0 ! ! R2 R(1,23) 1.6901 -DE/DX = 0.0 ! ! R3 R(2,17) 1.3428 -DE/DX = 0.0 ! ! R4 R(3,20) 1.3647 -DE/DX = 0.0 ! ! R5 R(4,5) 0.9646 -DE/DX = 0.0 ! ! R6 R(4,14) 1.4097 -DE/DX = 0.0 ! ! R7 R(6,11) 1.3575 -DE/DX = 0.0 ! ! R8 R(6,12) 1.3158 -DE/DX = 0.0 ! ! R9 R(7,8) 1.3514 -DE/DX = 0.0 ! ! R10 R(7,11) 1.3168 -DE/DX = 0.0 ! ! R11 R(8,12) 1.3457 -DE/DX = 0.0 ! ! R12 R(8,13) 1.4378 -DE/DX = 0.0 ! ! R13 R(9,22) 1.3358 -DE/DX = 0.0 ! ! R14 R(9,24) 1.3407 -DE/DX = 0.0 ! ! R15 R(10,31) 1.1587 -DE/DX = 0.0 ! ! R16 R(11,32) 1.077 -DE/DX = 0.0 ! ! R17 R(12,33) 1.0761 -DE/DX = 0.0 ! ! R18 R(13,14) 1.5435 -DE/DX = 0.0 ! ! R19 R(13,42) 1.0836 -DE/DX = 0.0 ! ! R20 R(13,43) 1.0885 -DE/DX = 0.0 ! ! R21 R(14,15) 1.5633 -DE/DX = 0.0 ! ! R22 R(14,21) 1.4685 -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) 1.3832 -DE/DX = 0.0 ! ! R26 R(16,34) 1.0791 -DE/DX = 0.0 ! ! R27 R(17,18) 1.395 -DE/DX = 0.0 ! ! R28 R(18,19) 1.3729 -DE/DX = 0.0 ! ! R29 R(18,35) 1.0845 -DE/DX = 0.0 ! ! R30 R(19,20) 1.3602 -DE/DX = 0.0 ! ! R31 R(21,22) 1.3828 -DE/DX = 0.0 ! ! R32 R(21,36) 1.0805 -DE/DX = 0.0 ! ! R33 R(23,24) 1.3931 -DE/DX = 0.0 ! ! R34 R(23,37) 1.077 -DE/DX = 0.0 ! ! R35 R(24,25) 1.4683 -DE/DX = 0.0 ! ! R36 R(25,26) 1.3971 -DE/DX = 0.0 ! ! R37 R(25,30) 1.3977 -DE/DX = 0.0 ! ! R38 R(26,27) 1.382 -DE/DX = 0.0 ! ! R39 R(26,38) 1.0807 -DE/DX = 0.0 ! ! R40 R(27,28) 1.3975 -DE/DX = 0.0 ! ! R41 R(27,39) 1.08 -DE/DX = 0.0 ! ! R42 R(28,29) 1.3977 -DE/DX = 0.0 ! ! R43 R(28,31) 1.4281 -DE/DX = 0.0 ! ! R44 R(29,30) 1.3817 -DE/DX = 0.0 ! ! R45 R(29,40) 1.0802 -DE/DX = 0.0 ! ! R46 R(30,41) 1.0798 -DE/DX = 0.0 ! ! A1 A(22,1,23) 88.9721 -DE/DX = 0.0 ! ! A2 A(5,4,14) 108.832 -DE/DX = 0.0 ! ! A3 A(11,6,12) 102.4609 -DE/DX = 0.0 ! ! A4 A(8,7,11) 102.2105 -DE/DX = 0.0 ! ! A5 A(7,8,12) 109.7335 -DE/DX = 0.0 ! ! A6 A(7,8,13) 120.482 -DE/DX = 0.0 ! ! A7 A(12,8,13) 129.288 -DE/DX = 0.0 ! ! A8 A(22,9,24) 112.2389 -DE/DX = 0.0 ! ! A9 A(6,11,7) 115.2775 -DE/DX = 0.0 ! ! A10 A(6,11,32) 123.19 -DE/DX = 0.0 ! ! A11 A(7,11,32) 121.5312 -DE/DX = 0.0 ! ! A12 A(6,12,8) 110.3083 -DE/DX = 0.0 ! ! A13 A(6,12,33) 127.1252 -DE/DX = 0.0 ! ! A14 A(8,12,33) 122.5664 -DE/DX = 0.0 ! ! A15 A(8,13,14) 110.8385 -DE/DX = 0.0 ! ! A16 A(8,13,42) 107.576 -DE/DX = 0.0 ! ! A17 A(8,13,43) 109.9563 -DE/DX = 0.0 ! ! A18 A(14,13,42) 110.3344 -DE/DX = 0.0 ! ! A19 A(14,13,43) 108.0489 -DE/DX = 0.0 ! ! A20 A(42,13,43) 110.0945 -DE/DX = 0.0 ! ! A21 A(4,14,13) 105.0019 -DE/DX = 0.0 ! ! A22 A(4,14,15) 111.3302 -DE/DX = 0.0 ! ! A23 A(4,14,21) 112.2603 -DE/DX = 0.0 ! ! A24 A(13,14,15) 109.74 -DE/DX = 0.0 ! ! A25 A(13,14,21) 112.9021 -DE/DX = 0.0 ! ! A26 A(15,14,21) 105.7075 -DE/DX = 0.0 ! ! A27 A(14,15,16) 119.9064 -DE/DX = 0.0 ! ! A28 A(14,15,20) 121.0952 -DE/DX = 0.0 ! ! A29 A(16,15,20) 118.767 -DE/DX = 0.0 ! ! A30 A(15,16,17) 118.9063 -DE/DX = 0.0 ! ! A31 A(15,16,34) 122.3223 -DE/DX = 0.0 ! ! A32 A(17,16,34) 118.6278 -DE/DX = 0.0 ! ! A33 A(2,17,16) 118.4178 -DE/DX = 0.0 ! ! A34 A(2,17,18) 119.7324 -DE/DX = 0.0 ! ! A35 A(16,17,18) 121.7388 -DE/DX = 0.0 ! ! A36 A(17,18,19) 117.8152 -DE/DX = 0.0 ! ! A37 A(17,18,35) 118.7195 -DE/DX = 0.0 ! ! A38 A(19,18,35) 123.3374 -DE/DX = 0.0 ! ! A39 A(18,19,20) 121.3167 -DE/DX = 0.0 ! ! A40 A(3,20,15) 117.8565 -DE/DX = 0.0 ! ! A41 A(3,20,19) 120.9702 -DE/DX = 0.0 ! ! A42 A(15,20,19) 121.0874 -DE/DX = 0.0 ! ! A43 A(14,21,22) 127.7244 -DE/DX = 0.0 ! ! A44 A(14,21,36) 117.0878 -DE/DX = 0.0 ! ! A45 A(22,21,36) 115.1759 -DE/DX = 0.0 ! ! A46 A(1,22,9) 112.6593 -DE/DX = 0.0 ! ! A47 A(1,22,21) 125.5886 -DE/DX = 0.0 ! ! A48 A(9,22,21) 121.6833 -DE/DX = 0.0 ! ! A49 A(1,23,24) 111.5878 -DE/DX = 0.0 ! ! A50 A(1,23,37) 120.4565 -DE/DX = 0.0 ! ! A51 A(24,23,37) 127.9534 -DE/DX = 0.0 ! ! A52 A(9,24,23) 114.5391 -DE/DX = 0.0 ! ! A53 A(9,24,25) 119.9363 -DE/DX = 0.0 ! ! A54 A(23,24,25) 125.5212 -DE/DX = 0.0 ! ! A55 A(24,25,26) 121.6079 -DE/DX = 0.0 ! ! A56 A(24,25,30) 119.1965 -DE/DX = 0.0 ! ! A57 A(26,25,30) 119.1956 -DE/DX = 0.0 ! ! A58 A(25,26,27) 120.6385 -DE/DX = 0.0 ! ! A59 A(25,26,38) 120.5741 -DE/DX = 0.0 ! ! A60 A(27,26,38) 118.7861 -DE/DX = 0.0 ! ! A61 A(26,27,28) 119.7404 -DE/DX = 0.0 ! ! A62 A(26,27,39) 120.4184 -DE/DX = 0.0 ! ! A63 A(28,27,39) 119.8411 -DE/DX = 0.0 ! ! A64 A(27,28,29) 120.0499 -DE/DX = 0.0 ! ! A65 A(27,28,31) 119.8847 -DE/DX = 0.0 ! ! A66 A(29,28,31) 120.0653 -DE/DX = 0.0 ! ! A67 A(28,29,30) 119.7611 -DE/DX = 0.0 ! ! A68 A(28,29,40) 119.8152 -DE/DX = 0.0 ! ! A69 A(30,29,40) 120.4237 -DE/DX = 0.0 ! ! A70 A(25,30,29) 120.6142 -DE/DX = 0.0 ! ! A71 A(25,30,41) 118.9279 -DE/DX = 0.0 ! ! A72 A(29,30,41) 120.4578 -DE/DX = 0.0 ! ! A73 L(10,31,28,39,-1) 179.931 -DE/DX = 0.0 ! ! A74 L(10,31,28,39,-2) 179.985 -DE/DX = 0.0 ! ! D1 D(23,1,22,9) -0.1897 -DE/DX = 0.0 ! ! D2 D(23,1,22,21) 176.8214 -DE/DX = 0.0 ! ! D3 D(22,1,23,24) -0.1322 -DE/DX = 0.0 ! ! D4 D(22,1,23,37) 179.3563 -DE/DX = 0.0 ! ! D5 D(5,4,14,13) -164.0444 -DE/DX = 0.0 ! ! D6 D(5,4,14,15) -45.3571 -DE/DX = 0.0 ! ! D7 D(5,4,14,21) 72.9292 -DE/DX = 0.0 ! ! D8 D(12,6,11,7) 0.2341 -DE/DX = 0.0 ! ! D9 D(12,6,11,32) 179.8313 -DE/DX = 0.0 ! ! D10 D(11,6,12,8) -0.7517 -DE/DX = 0.0 ! ! D11 D(11,6,12,33) 179.345 -DE/DX = 0.0 ! ! D12 D(11,7,8,12) -0.8176 -DE/DX = 0.0 ! ! D13 D(11,7,8,13) -173.458 -DE/DX = 0.0 ! ! D14 D(8,7,11,6) 0.3615 -DE/DX = 0.0 ! ! D15 D(8,7,11,32) -179.243 -DE/DX = 0.0 ! ! D16 D(7,8,12,6) 1.0405 -DE/DX = 0.0 ! ! D17 D(7,8,12,33) -179.051 -DE/DX = 0.0 ! ! D18 D(13,8,12,6) 172.8405 -DE/DX = 0.0 ! ! D19 D(13,8,12,33) -7.251 -DE/DX = 0.0 ! ! D20 D(7,8,13,14) 99.7556 -DE/DX = 0.0 ! ! D21 D(7,8,13,42) -20.948 -DE/DX = 0.0 ! ! D22 D(7,8,13,43) -140.8445 -DE/DX = 0.0 ! ! D23 D(12,8,13,14) -71.2821 -DE/DX = 0.0 ! ! D24 D(12,8,13,42) 168.0142 -DE/DX = 0.0 ! ! D25 D(12,8,13,43) 48.1178 -DE/DX = 0.0 ! ! D26 D(24,9,22,1) 0.4711 -DE/DX = 0.0 ! ! D27 D(24,9,22,21) -176.6727 -DE/DX = 0.0 ! ! D28 D(22,9,24,23) -0.5858 -DE/DX = 0.0 ! ! D29 D(22,9,24,25) -179.9484 -DE/DX = 0.0 ! ! D30 D(8,13,14,4) 69.3756 -DE/DX = 0.0 ! ! D31 D(8,13,14,15) -50.3768 -DE/DX = 0.0 ! ! D32 D(8,13,14,21) -168.0119 -DE/DX = 0.0 ! ! D33 D(42,13,14,4) -171.57 -DE/DX = 0.0 ! ! D34 D(42,13,14,15) 68.6777 -DE/DX = 0.0 ! ! D35 D(42,13,14,21) -48.9574 -DE/DX = 0.0 ! ! D36 D(43,13,14,4) -51.1635 -DE/DX = 0.0 ! ! D37 D(43,13,14,15) -170.9159 -DE/DX = 0.0 ! ! D38 D(43,13,14,21) 71.449 -DE/DX = 0.0 ! ! D39 D(4,14,15,16) -4.0574 -DE/DX = 0.0 ! ! D40 D(4,14,15,20) -178.4633 -DE/DX = 0.0 ! ! D41 D(13,14,15,16) 111.7508 -DE/DX = 0.0 ! ! D42 D(13,14,15,20) -62.6551 -DE/DX = 0.0 ! ! D43 D(21,14,15,16) -126.2161 -DE/DX = 0.0 ! ! D44 D(21,14,15,20) 59.378 -DE/DX = 0.0 ! ! D45 D(4,14,21,22) 5.0891 -DE/DX = 0.0 ! ! D46 D(4,14,21,36) -173.5846 -DE/DX = 0.0 ! ! D47 D(13,14,21,22) -113.3714 -DE/DX = 0.0 ! ! D48 D(13,14,21,36) 67.9549 -DE/DX = 0.0 ! ! D49 D(15,14,21,22) 126.6493 -DE/DX = 0.0 ! ! D50 D(15,14,21,36) -52.0243 -DE/DX = 0.0 ! ! D51 D(14,15,16,17) -176.2485 -DE/DX = 0.0 ! ! D52 D(14,15,16,34) -0.6663 -DE/DX = 0.0 ! ! D53 D(20,15,16,17) -1.7127 -DE/DX = 0.0 ! ! D54 D(20,15,16,34) 173.8694 -DE/DX = 0.0 ! ! D55 D(14,15,20,3) 2.9635 -DE/DX = 0.0 ! ! D56 D(14,15,20,19) 179.6249 -DE/DX = 0.0 ! ! D57 D(16,15,20,3) -171.5049 -DE/DX = 0.0 ! ! D58 D(16,15,20,19) 5.1566 -DE/DX = 0.0 ! ! D59 D(15,16,17,2) 179.9082 -DE/DX = 0.0 ! ! D60 D(15,16,17,18) -3.934 -DE/DX = 0.0 ! ! D61 D(34,16,17,2) 4.1612 -DE/DX = 0.0 ! ! D62 D(34,16,17,18) -179.681 -DE/DX = 0.0 ! ! D63 D(2,17,18,19) -177.7684 -DE/DX = 0.0 ! ! D64 D(2,17,18,35) 6.2042 -DE/DX = 0.0 ! ! D65 D(16,17,18,19) 6.1232 -DE/DX = 0.0 ! ! D66 D(16,17,18,35) -169.9042 -DE/DX = 0.0 ! ! D67 D(17,18,19,20) -2.6451 -DE/DX = 0.0 ! ! D68 D(35,18,19,20) 173.1844 -DE/DX = 0.0 ! ! D69 D(18,19,20,3) 173.6069 -DE/DX = 0.0 ! ! D70 D(18,19,20,15) -2.9505 -DE/DX = 0.0 ! ! D71 D(14,21,22,1) 5.3823 -DE/DX = 0.0 ! ! D72 D(14,21,22,9) -177.8592 -DE/DX = 0.0 ! ! D73 D(36,21,22,1) -175.9225 -DE/DX = 0.0 ! ! D74 D(36,21,22,9) 0.836 -DE/DX = 0.0 ! ! D75 D(1,23,24,9) 0.4369 -DE/DX = 0.0 ! ! D76 D(1,23,24,25) 179.7583 -DE/DX = 0.0 ! ! D77 D(37,23,24,9) -179.0039 -DE/DX = 0.0 ! ! D78 D(37,23,24,25) 0.3175 -DE/DX = 0.0 ! ! D79 D(9,24,25,26) -175.384 -DE/DX = 0.0 ! ! D80 D(9,24,25,30) 4.6072 -DE/DX = 0.0 ! ! D81 D(23,24,25,26) 5.3283 -DE/DX = 0.0 ! ! D82 D(23,24,25,30) -174.6804 -DE/DX = 0.0 ! ! D83 D(24,25,26,27) -179.8193 -DE/DX = 0.0 ! ! D84 D(24,25,26,38) 0.5945 -DE/DX = 0.0 ! ! D85 D(30,25,26,27) 0.1894 -DE/DX = 0.0 ! ! D86 D(30,25,26,38) -179.3967 -DE/DX = 0.0 ! ! D87 D(24,25,30,29) 179.8325 -DE/DX = 0.0 ! ! D88 D(24,25,30,41) -0.1008 -DE/DX = 0.0 ! ! D89 D(26,25,30,29) -0.1761 -DE/DX = 0.0 ! ! D90 D(26,25,30,41) 179.8907 -DE/DX = 0.0 ! ! D91 D(25,26,27,28) -0.0684 -DE/DX = 0.0 ! ! D92 D(25,26,27,39) -179.9274 -DE/DX = 0.0 ! ! D93 D(38,26,27,28) 179.525 -DE/DX = 0.0 ! ! D94 D(38,26,27,39) -0.334 -DE/DX = 0.0 ! ! D95 D(26,27,28,29) -0.068 -DE/DX = 0.0 ! ! D96 D(26,27,28,31) 179.9968 -DE/DX = 0.0 ! ! D97 D(39,27,28,29) 179.7918 -DE/DX = 0.0 ! ! D98 D(39,27,28,31) -0.1434 -DE/DX = 0.0 ! ! D99 D(27,28,29,30) 0.0812 -DE/DX = 0.0 ! ! D100 D(27,28,29,40) -179.9663 -DE/DX = 0.0 ! ! D101 D(31,28,29,30) -179.9838 -DE/DX = 0.0 ! ! D102 D(31,28,29,40) -0.0312 -DE/DX = 0.0 ! ! D103 D(28,29,30,25) 0.042 -DE/DX = 0.0 ! ! D104 D(28,29,30,41) 179.9743 -DE/DX = 0.0 ! ! D105 D(40,29,30,25) -179.9103 -DE/DX = 0.0 ! ! D106 D(40,29,30,41) 0.022 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230415 5.330083 7.763596 2 9 0 -0.203581 7.355445 1.467816 3 9 0 3.054946 10.102379 4.835541 4 8 0 2.795738 5.892481 5.092399 5 1 0 1.848577 5.713665 5.056489 6 7 0 4.825370 6.250006 1.486282 7 7 0 4.794782 8.246439 2.543003 8 7 0 4.713262 7.233235 3.433530 9 7 0 1.924307 7.702738 8.770838 10 7 0 -0.168176 9.200035 15.905342 11 6 0 4.864257 7.603933 1.395708 12 6 0 4.719664 6.055147 2.783236 13 6 0 4.478086 7.503262 4.826039 14 6 0 2.992692 7.285279 5.184377 15 6 0 2.086297 8.055943 4.170265 16 6 0 1.291247 7.347101 3.270550 17 6 0 0.557316 8.048044 2.330702 18 6 0 0.529609 9.442654 2.312421 19 6 0 1.357729 10.111261 3.179560 20 6 0 2.141009 9.441476 4.067298 21 6 0 2.641613 7.810410 6.510102 22 6 0 2.259316 7.094468 7.629692 23 6 0 1.765543 5.490817 9.380487 24 6 0 1.654978 6.829082 9.751420 25 6 0 1.266451 7.316553 11.080809 26 6 0 1.070488 6.442319 12.152851 27 6 0 0.701265 6.922708 13.394994 28 6 0 0.523251 8.296111 13.582259 29 6 0 0.719684 9.179044 12.516703 30 6 0 1.088478 8.688655 11.278689 31 6 0 0.141664 8.795877 14.864533 32 1 0 4.952242 8.129949 0.460009 33 1 0 4.647775 5.110988 3.294406 34 1 0 1.281006 6.268629 3.235136 35 1 0 -0.185311 9.941277 1.667083 36 1 0 2.660969 8.883475 6.635187 37 1 0 1.585617 4.618594 9.986064 38 1 0 1.211462 5.378271 12.027274 39 1 0 0.551858 6.243781 14.221578 40 1 0 0.581578 10.239927 12.665827 41 1 0 1.242801 9.360571 10.447614 42 1 0 4.763429 8.531812 5.012636 43 1 0 5.075297 6.832085 5.440655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.047217 0.000000 3 F 5.659343 5.431870 0.000000 4 O 2.787683 4.926842 4.225684 0.000000 5 H 2.760681 4.448075 4.556858 0.964561 0.000000 6 N 6.854541 5.149047 5.403029 4.153470 4.679246 7 N 6.506589 5.189752 3.424510 4.004587 4.627384 8 N 5.341909 5.296631 3.598282 2.868164 3.626225 9 N 2.595714 7.614633 4.745860 4.191341 4.214088 10 N 9.328333 14.554927 11.564741 11.689501 11.572366 11 C 7.256550 5.074438 4.620421 4.568738 5.105757 12 C 5.614808 5.259224 4.833563 3.010015 3.677966 13 C 4.289985 5.763464 2.963247 2.344325 3.189057 14 C 3.325090 4.902439 2.839298 1.409658 1.948159 15 C 4.512550 3.610743 2.359825 2.456462 2.515586 16 C 5.013767 2.341886 3.626484 2.774625 2.483608 17 C 6.301024 1.342844 4.090558 4.157398 3.814000 18 C 7.037137 2.367988 3.630247 5.046518 4.814037 19 C 6.680915 3.600316 2.371265 4.850250 4.806521 20 C 5.529391 4.075037 1.364650 3.751648 3.867892 21 C 2.809333 5.807475 2.868470 2.389997 2.671748 22 C 1.769695 6.640985 4.181846 2.858387 2.949016 23 C 1.690053 8.364487 6.601939 4.428355 4.330532 24 C 2.555302 8.505844 6.069617 4.887231 4.829493 25 C 3.984870 9.724820 7.068444 6.342535 6.261034 26 C 4.674191 10.799398 8.418855 7.288949 7.175981 27 C 6.048752 11.969276 9.429441 8.624458 8.503457 28 C 6.750450 12.172627 9.283165 9.111496 9.006346 29 C 6.299908 11.236362 8.081228 8.380441 8.302894 30 C 4.993987 9.984993 6.883296 7.000250 6.938594 31 C 8.173000 13.478355 10.524963 10.534155 10.421675 32 H 8.281907 5.310183 5.160959 5.578155 6.049694 33 H 5.085793 5.648864 5.461335 2.696952 3.362093 34 H 4.721144 2.551193 4.517277 2.425969 1.986819 35 H 8.016628 2.593563 4.534792 6.083765 5.787701 36 H 3.753036 6.102642 2.208997 3.368145 3.633176 37 H 2.421021 9.124260 7.665423 5.199532 5.056583 38 H 4.384009 10.835761 8.799810 7.132099 7.007870 39 H 6.734830 12.824388 10.452365 9.407461 9.271535 40 H 7.131416 11.590174 8.212785 9.008862 8.943956 41 H 4.942082 9.313932 5.943863 6.566399 6.536904 42 H 4.922907 6.214561 2.327436 3.293059 4.054656 43 H 3.968050 6.627511 3.891376 2.490086 3.436593 6 7 8 9 10 6 N 0.000000 7 N 2.259058 0.000000 8 N 2.184281 1.351394 0.000000 9 N 7.974419 6.879038 6.040328 0.000000 10 N 15.541798 14.286091 13.536721 7.584295 0.000000 11 C 1.357510 1.316787 2.076760 7.940127 15.440285 12 C 1.315764 2.205701 1.345666 6.810284 14.351689 13 C 3.584025 2.421747 1.437812 4.703512 12.133332 14 C 4.255163 3.338894 2.455308 3.765424 11.340038 15 C 4.238832 3.165464 2.849662 4.616954 12.004317 16 C 4.108193 3.689565 3.427785 5.548010 12.853064 17 C 4.707682 4.247417 4.376303 6.592667 13.642737 18 C 5.415632 4.435741 4.862239 6.832543 13.612981 19 C 5.459031 3.961831 4.427995 6.114277 12.849289 20 C 4.904378 3.285437 3.448837 5.019309 12.063578 21 C 5.695825 4.534769 3.753685 2.374247 9.904368 22 C 6.711129 5.799141 4.863012 1.335828 8.877641 23 C 8.500435 7.970002 6.862315 2.299885 7.750568 24 C 8.871258 7.989276 7.030802 1.340654 6.842227 25 C 10.288750 9.284822 8.388583 2.432668 5.374177 26 C 11.309811 10.463000 9.482716 3.708864 4.818763 27 C 12.620547 11.673682 10.743524 4.846349 3.499141 28 C 13.000286 11.836960 11.030984 5.046268 2.586863 29 C 12.128732 10.814383 10.111324 4.202630 3.503085 30 C 10.761162 9.499707 8.763779 2.821340 4.821474 31 C 14.401256 13.182317 12.410044 6.442506 1.158718 32 H 2.145581 2.092183 3.114969 8.855551 16.307117 33 H 2.144345 3.227579 2.127810 6.642722 14.104942 34 H 3.952386 4.091137 3.570743 5.754520 13.085388 35 H 6.226162 5.333014 5.869399 7.741116 14.257550 36 H 6.175032 4.658856 4.145577 2.549082 9.697424 37 H 9.241418 8.880267 7.717138 3.332181 7.687863 38 H 11.177333 10.536506 9.463399 4.063947 5.616822 39 H 13.433195 12.585792 11.605098 5.807128 3.477492 40 H 12.606009 11.144354 10.552076 4.838511 3.483958 41 H 10.139818 8.737318 8.109688 2.454473 5.639452 42 H 4.200672 2.486263 2.045090 4.782475 11.975738 43 H 4.004791 3.236583 2.078591 4.666573 11.941979 11 12 13 14 15 11 C 0.000000 12 C 2.084437 0.000000 13 C 3.453467 2.515639 0.000000 14 C 4.237725 3.203301 1.543477 0.000000 15 C 3.952156 3.586315 2.540896 1.563297 0.000000 16 C 4.043190 3.696033 3.549630 2.561537 1.394291 17 C 4.429580 4.636978 4.679309 3.828358 2.392036 18 C 4.796919 5.408645 5.066556 4.355362 2.792459 19 C 4.665250 5.283157 4.387389 3.831262 2.395128 20 C 4.234387 4.445841 3.129584 2.573405 1.390430 21 C 5.580305 4.613976 2.510586 1.468524 2.417333 22 C 6.775532 5.533683 3.598684 2.560042 3.594719 23 C 8.821790 7.250450 5.670169 4.725815 5.816285 24 C 8.984307 7.651592 5.716978 4.780740 5.730664 25 C 10.335761 9.075546 7.033605 6.144004 6.998175 26 C 11.465520 10.062608 8.149815 7.277710 8.207151 27 C 12.719176 11.380229 9.382346 8.532076 9.396710 28 C 12.955133 11.800454 9.640577 8.811602 9.543921 29 C 11.972259 10.977202 8.722394 7.906701 8.531824 30 C 10.635151 9.606956 7.384530 6.537287 7.205946 31 C 14.322460 13.207098 11.011211 10.203709 10.894791 32 H 1.077018 3.123504 4.436190 5.183914 4.688829 33 H 3.141129 1.076057 2.845640 3.322474 4.000132 34 H 4.243373 3.474789 3.778441 2.786214 2.171969 35 H 5.570902 6.356618 6.137605 5.433727 3.870479 36 H 5.826135 5.203383 2.912031 2.183832 2.662874 37 H 9.667261 7.985403 6.581302 5.669856 6.774184 38 H 11.459785 9.910494 8.188052 7.323571 8.346727 39 H 13.599623 12.175462 10.260493 9.418779 10.327988 40 H 12.341206 11.502250 9.172480 8.397351 8.899918 41 H 9.906449 9.041964 6.746760 5.922045 6.466735 42 H 3.735411 3.332568 1.083584 2.172291 2.846590 43 H 4.123334 2.791413 1.088527 2.146697 3.470712 16 17 18 19 20 16 C 0.000000 17 C 1.383217 0.000000 18 C 2.426819 1.395005 0.000000 19 C 2.766456 2.370250 1.372861 0.000000 20 C 2.396520 2.732307 2.382478 1.360227 0.000000 21 C 3.540175 4.676339 4.974465 4.246738 2.979643 22 C 4.472483 5.646717 6.064589 5.451383 4.267680 23 C 6.403286 7.595965 8.191587 7.743791 6.631641 24 C 6.511706 7.599854 7.964667 7.351897 6.274557 25 C 7.810358 8.809218 9.052506 8.381434 7.380344 26 C 8.930993 9.965756 10.301874 9.698638 8.690058 27 C 10.150496 11.122305 11.366751 10.721609 9.768468 28 C 10.383727 11.254343 11.328012 10.592793 9.719233 29 C 9.443202 10.249885 10.209456 9.405231 8.572134 30 C 8.122264 8.986600 9.015254 8.227526 7.326576 31 C 11.740569 12.562999 12.574750 11.821491 10.999748 32 H 4.681333 4.777193 4.971349 4.923625 4.757696 33 H 4.033243 5.127073 6.056973 5.986679 5.063039 34 H 1.079101 2.123215 3.389754 3.843799 3.391025 35 H 3.388375 2.139210 1.084526 2.167361 3.379733 36 H 3.944283 4.863321 4.851977 3.891946 2.678764 37 H 7.254621 8.451219 9.125322 8.749275 7.655092 38 H 8.975682 10.078646 10.552843 10.035169 8.985261 39 H 11.031275 12.026984 12.331314 11.727446 10.763831 40 H 9.856130 10.565025 10.384187 9.518835 8.775195 41 H 7.454305 8.250872 8.166808 7.307623 6.443738 42 H 4.061336 5.011804 5.103530 4.177753 2.932275 43 H 4.392452 5.618053 6.104441 5.448473 4.159938 21 22 23 24 25 21 C 0.000000 22 C 1.382826 0.000000 23 C 3.793036 2.425034 0.000000 24 C 3.527406 2.222022 1.393115 0.000000 25 C 4.798575 3.597958 2.544307 1.468283 0.000000 26 C 6.015041 4.722030 3.012384 2.501616 1.397126 27 C 7.207962 5.974590 4.393093 3.767488 2.414540 28 C 7.398566 6.315926 5.202678 4.255386 2.787317 29 C 6.453389 5.531618 4.953049 3.747518 2.414461 30 C 5.091460 4.150599 3.779915 2.472142 1.397675 31 C 8.775957 7.728012 6.605692 5.683514 4.215462 32 H 6.484191 7.728417 9.833362 9.944572 11.271559 33 H 4.653199 5.332320 6.744769 7.321319 8.770743 34 H 3.867007 4.577251 6.213301 6.551024 7.915361 35 H 5.998910 7.045086 9.116415 8.856011 9.880031 36 H 1.080505 2.085884 4.455176 3.865677 4.915636 37 H 4.835817 3.483721 1.076972 2.223988 2.929047 38 H 6.196759 4.835499 2.706502 2.735155 2.157721 39 H 8.141761 6.862364 5.047391 4.641311 3.394984 40 H 6.931035 6.170200 5.894852 4.613006 3.395210 41 H 4.456869 3.756223 4.048088 2.657634 2.139978 42 H 2.695353 3.896861 6.108445 5.917586 7.108335 43 H 2.832606 3.576378 5.317495 5.502843 6.823002 26 27 28 29 30 26 C 0.000000 27 C 1.382035 0.000000 28 C 2.404001 1.397495 0.000000 29 C 2.783004 2.421319 1.397700 0.000000 30 C 2.410499 2.783389 2.404165 1.381727 0.000000 31 C 3.708796 2.445702 1.428146 2.448107 3.710288 32 H 12.435379 13.669019 13.850524 12.821039 11.501507 33 H 9.645801 10.994506 11.532416 10.818029 9.445479 34 H 8.921890 10.197384 10.571085 9.743361 8.401925 35 H 11.125244 12.142557 12.049069 10.913949 9.776224 36 H 6.239670 7.306165 7.292232 6.200660 4.906403 37 H 2.878593 4.208542 5.252178 5.286935 4.299235 38 H 1.080668 2.125146 3.377189 3.863582 3.396197 39 H 2.141969 1.080049 2.149792 3.398608 3.863415 40 H 3.863159 3.398522 2.149807 1.080178 2.141855 41 H 3.384334 3.863093 3.387746 2.141900 1.079801 42 H 8.305809 9.452742 9.564157 8.548790 7.265898 43 H 7.825854 9.078099 9.441939 8.634237 7.309187 31 32 33 34 35 31 C 0.000000 32 H 15.201166 0.000000 33 H 12.951884 4.152184 0.000000 34 H 11.955249 4.964254 3.560727 0.000000 35 H 13.251096 5.579640 7.024143 4.254083 0.000000 36 H 8.606783 6.629522 5.416630 4.505781 5.822569 37 H 6.582868 10.696238 7.375470 6.956323 10.033573 38 H 4.568866 12.464621 9.388433 8.837379 11.406383 39 H 2.663615 14.570580 11.724455 11.010640 13.108404 40 H 2.667043 13.135323 11.430814 10.256624 11.029491 41 H 4.586999 10.725047 8.990061 7.847382 8.914845 42 H 10.885326 4.574227 3.829846 4.517607 6.137535 43 H 10.816964 5.148439 2.784122 4.424753 7.181986 36 37 38 39 40 36 H 0.000000 37 H 5.529373 0.000000 38 H 6.592581 2.209896 0.000000 39 H 8.304798 4.652899 2.449318 0.000000 40 H 6.521690 6.307821 4.943704 4.288407 0.000000 41 H 4.095537 4.776704 4.284276 4.943136 2.476075 42 H 2.678932 7.081437 8.471507 10.381572 8.886893 43 H 3.385867 6.143138 7.773438 9.895061 9.165698 41 42 43 41 H 0.000000 42 H 6.528449 0.000000 43 H 6.793446 1.780319 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3366378 0.0584630 0.0557306 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.33539 -24.89882 -24.89737 -19.36641 -14.57280 Alpha occ. eigenvalues -- -14.51757 -14.50477 -14.49088 -14.47160 -10.42484 Alpha occ. eigenvalues -- -10.41284 -10.39959 -10.39303 -10.39083 -10.38640 Alpha occ. eigenvalues -- -10.37482 -10.37434 -10.37385 -10.37023 -10.35954 Alpha occ. eigenvalues -- -10.35773 -10.35253 -10.35189 -10.34818 -10.34647 Alpha occ. eigenvalues -- -10.34489 -10.33862 -10.32802 -10.32056 -10.30301 Alpha occ. eigenvalues -- -8.12192 -6.05848 -6.05500 -6.05286 -1.25993 Alpha occ. eigenvalues -- -1.25250 -1.11973 -1.10882 -1.03377 -0.94683 Alpha occ. eigenvalues -- -0.93994 -0.91965 -0.90262 -0.87833 -0.86650 Alpha occ. eigenvalues -- -0.86488 -0.83665 -0.80525 -0.80244 -0.77733 Alpha occ. eigenvalues -- -0.76900 -0.74709 -0.69774 -0.68800 -0.66153 Alpha occ. eigenvalues -- -0.65720 -0.64206 -0.63592 -0.62782 -0.61698 Alpha occ. eigenvalues -- -0.60393 -0.59451 -0.57674 -0.56905 -0.55748 Alpha occ. eigenvalues -- -0.54889 -0.54155 -0.52879 -0.52132 -0.51689 Alpha occ. eigenvalues -- -0.50220 -0.49213 -0.48834 -0.48373 -0.48060 Alpha occ. eigenvalues -- -0.47668 -0.46794 -0.46409 -0.45720 -0.45643 Alpha occ. eigenvalues -- -0.44648 -0.44565 -0.44022 -0.43555 -0.43297 Alpha occ. eigenvalues -- -0.42754 -0.40992 -0.40733 -0.39676 -0.39361 Alpha occ. eigenvalues -- -0.38842 -0.38526 -0.38173 -0.36989 -0.35767 Alpha occ. eigenvalues -- -0.34983 -0.34544 -0.34161 -0.33310 -0.32824 Alpha occ. eigenvalues -- -0.30740 -0.29869 -0.29741 -0.28357 -0.27682 Alpha occ. eigenvalues -- -0.27222 -0.25142 -0.19812 Alpha virt. eigenvalues -- -0.15558 -0.07210 -0.02443 -0.01369 0.00423 Alpha virt. eigenvalues -- 0.00861 0.01586 0.01666 0.03912 0.04045 Alpha virt. eigenvalues -- 0.06137 0.06762 0.08231 0.10405 0.10700 Alpha virt. eigenvalues -- 0.11018 0.11760 0.12875 0.14303 0.14498 Alpha virt. eigenvalues -- 0.14996 0.15482 0.16089 0.17075 0.17259 Alpha virt. eigenvalues -- 0.17943 0.18057 0.18110 0.18714 0.19563 Alpha virt. eigenvalues -- 0.20112 0.20799 0.21091 0.22288 0.22790 Alpha virt. eigenvalues -- 0.23660 0.24395 0.25394 0.26190 0.27533 Alpha virt. eigenvalues -- 0.27828 0.28945 0.29888 0.30506 0.31407 Alpha virt. eigenvalues -- 0.32484 0.33253 0.34474 0.34919 0.35474 Alpha virt. eigenvalues -- 0.36501 0.37417 0.39128 0.40505 0.40924 Alpha virt. eigenvalues -- 0.41826 0.44106 0.44903 0.45369 0.46924 Alpha virt. eigenvalues -- 0.47861 0.48737 0.49493 0.49821 0.50209 Alpha virt. eigenvalues -- 0.50602 0.51628 0.52370 0.53159 0.53408 Alpha virt. eigenvalues -- 0.53672 0.54344 0.54969 0.55246 0.55919 Alpha virt. eigenvalues -- 0.56226 0.56609 0.57246 0.57707 0.57818 Alpha virt. eigenvalues -- 0.58638 0.59498 0.59888 0.60135 0.60347 Alpha virt. eigenvalues -- 0.61306 0.61677 0.62555 0.62623 0.63064 Alpha virt. eigenvalues -- 0.64114 0.64496 0.65210 0.66362 0.66729 Alpha virt. eigenvalues -- 0.66981 0.67252 0.67421 0.67980 0.68919 Alpha virt. eigenvalues -- 0.70626 0.70802 0.71499 0.71809 0.72746 Alpha virt. eigenvalues -- 0.72986 0.73038 0.73891 0.74843 0.76107 Alpha virt. eigenvalues -- 0.76650 0.77017 0.77545 0.77799 0.78572 Alpha virt. eigenvalues -- 0.79013 0.79218 0.79901 0.80206 0.81090 Alpha virt. eigenvalues -- 0.82068 0.82724 0.83116 0.83698 0.84411 Alpha virt. eigenvalues -- 0.84764 0.85053 0.85744 0.86428 0.86908 Alpha virt. eigenvalues -- 0.87289 0.87892 0.88622 0.88711 0.89076 Alpha virt. eigenvalues -- 0.90134 0.90526 0.90669 0.91813 0.92793 Alpha virt. eigenvalues -- 0.93187 0.94092 0.94545 0.95377 0.96354 Alpha virt. eigenvalues -- 0.97856 0.99020 0.99186 1.00375 1.01479 Alpha virt. eigenvalues -- 1.01690 1.02995 1.04346 1.05171 1.06251 Alpha virt. eigenvalues -- 1.07680 1.10437 1.10854 1.11734 1.13244 Alpha virt. eigenvalues -- 1.13521 1.15575 1.16336 1.16990 1.18049 Alpha virt. eigenvalues -- 1.19477 1.21189 1.21857 1.22687 1.22981 Alpha virt. eigenvalues -- 1.23758 1.24586 1.25010 1.25485 1.27239 Alpha virt. eigenvalues -- 1.27952 1.29571 1.30096 1.30563 1.31319 Alpha virt. eigenvalues -- 1.32081 1.33597 1.35051 1.35763 1.36081 Alpha virt. eigenvalues -- 1.36197 1.36801 1.37135 1.37647 1.38468 Alpha virt. eigenvalues -- 1.39027 1.40470 1.41547 1.42587 1.43385 Alpha virt. eigenvalues -- 1.43842 1.44583 1.46207 1.47266 1.47592 Alpha virt. eigenvalues -- 1.47652 1.49131 1.49902 1.50322 1.51036 Alpha virt. eigenvalues -- 1.52009 1.53102 1.53469 1.54325 1.56499 Alpha virt. eigenvalues -- 1.58056 1.59362 1.61646 1.62590 1.63498 Alpha virt. eigenvalues -- 1.66754 1.67019 1.68642 1.70242 1.71750 Alpha virt. eigenvalues -- 1.72698 1.74433 1.75859 1.76024 1.76817 Alpha virt. eigenvalues -- 1.77347 1.78193 1.78976 1.79540 1.80603 Alpha virt. eigenvalues -- 1.82140 1.82374 1.83377 1.84233 1.84685 Alpha virt. eigenvalues -- 1.85516 1.87269 1.88156 1.88681 1.88727 Alpha virt. eigenvalues -- 1.89508 1.90780 1.91221 1.91862 1.91954 Alpha virt. eigenvalues -- 1.92657 1.92984 1.94720 1.95866 1.95896 Alpha virt. eigenvalues -- 1.95962 1.96532 1.97150 1.98458 1.99674 Alpha virt. eigenvalues -- 1.99846 2.00850 2.01738 2.02749 2.03190 Alpha virt. eigenvalues -- 2.04097 2.05198 2.05714 2.06228 2.06907 Alpha virt. eigenvalues -- 2.07940 2.09101 2.10089 2.10594 2.11158 Alpha virt. eigenvalues -- 2.12559 2.13772 2.15326 2.16578 2.16801 Alpha virt. eigenvalues -- 2.19133 2.19793 2.21295 2.22945 2.24069 Alpha virt. eigenvalues -- 2.24137 2.24746 2.26025 2.26968 2.27315 Alpha virt. eigenvalues -- 2.27735 2.29894 2.30219 2.30545 2.31446 Alpha virt. eigenvalues -- 2.32134 2.32275 2.34607 2.35728 2.36336 Alpha virt. eigenvalues -- 2.37512 2.38261 2.38729 2.39205 2.39645 Alpha virt. eigenvalues -- 2.41388 2.42579 2.43123 2.43812 2.44503 Alpha virt. eigenvalues -- 2.46464 2.46666 2.47849 2.48291 2.49193 Alpha virt. eigenvalues -- 2.49789 2.51000 2.51536 2.52613 2.52877 Alpha virt. eigenvalues -- 2.54396 2.55052 2.56541 2.58021 2.59106 Alpha virt. eigenvalues -- 2.59764 2.60313 2.61281 2.62706 2.62892 Alpha virt. eigenvalues -- 2.63441 2.64061 2.64257 2.65222 2.66020 Alpha virt. eigenvalues -- 2.66663 2.67413 2.69291 2.69883 2.70744 Alpha virt. eigenvalues -- 2.71558 2.73856 2.75867 2.76400 2.77805 Alpha virt. eigenvalues -- 2.79870 2.82025 2.82192 2.82628 2.82705 Alpha virt. eigenvalues -- 2.84067 2.87144 2.88627 2.90014 2.93235 Alpha virt. eigenvalues -- 2.94907 2.95566 2.96682 2.97902 3.03612 Alpha virt. eigenvalues -- 3.04438 3.05992 3.07249 3.09216 3.12065 Alpha virt. eigenvalues -- 3.14085 3.15683 3.17798 3.18098 3.20656 Alpha virt. eigenvalues -- 3.24415 3.25791 3.29689 3.32197 3.34931 Alpha virt. eigenvalues -- 3.37944 3.40293 3.40961 3.43410 3.43740 Alpha virt. eigenvalues -- 3.48475 3.50327 3.50691 3.56612 3.66467 Alpha virt. eigenvalues -- 3.81355 3.82150 3.92405 4.02530 4.04325 Alpha virt. eigenvalues -- 4.04664 4.09169 4.10415 4.11341 4.12865 Alpha virt. eigenvalues -- 4.14106 4.16152 4.17579 4.21261 4.23764 Alpha virt. eigenvalues -- 4.27461 4.32155 4.32829 4.38174 4.39896 Alpha virt. eigenvalues -- 4.40423 4.41430 4.45678 4.51245 4.60620 Alpha virt. eigenvalues -- 4.63608 4.69694 4.76908 4.88574 5.24265 Alpha virt. eigenvalues -- 5.54499 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.270671 -0.000000 -0.000003 0.021662 0.000244 0.000000 2 F -0.000000 9.103414 0.000000 0.000000 -0.000000 0.000000 3 F -0.000003 0.000000 9.141907 0.000012 0.000001 -0.000000 4 O 0.021662 0.000000 0.000012 8.210310 0.285347 -0.000053 5 H 0.000244 -0.000000 0.000001 0.285347 0.396530 0.000006 6 N 0.000000 0.000000 -0.000000 -0.000053 0.000006 6.742018 7 N -0.000000 0.000000 0.000011 0.000148 0.000004 -0.065663 8 N -0.000022 -0.000000 -0.000630 -0.003292 -0.000183 -0.075900 9 N -0.077562 -0.000000 -0.000007 0.000245 0.000009 -0.000000 10 N -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C -0.000000 -0.000002 0.000025 0.000001 0.000002 0.452021 12 C 0.000003 -0.000000 -0.000017 0.003097 -0.000416 0.510113 13 C -0.000122 0.000000 -0.002328 -0.066961 0.008722 0.006049 14 C -0.002511 -0.000020 -0.002066 0.193961 -0.025378 -0.000093 15 C 0.000911 0.004419 -0.064447 -0.035731 -0.005484 -0.000235 16 C -0.000033 -0.041827 0.002078 -0.004871 0.004436 -0.000489 17 C -0.000011 0.276083 0.000108 0.000965 -0.000043 -0.000068 18 C 0.000001 -0.043052 0.001851 -0.000008 -0.000036 0.000000 19 C -0.000003 0.004121 -0.039032 -0.000086 0.000011 0.000004 20 C -0.000074 0.000061 0.244931 0.002667 0.000457 0.000031 21 C -0.076382 0.000000 -0.002787 -0.055838 -0.004224 -0.000002 22 C 0.271864 0.000000 0.000870 -0.008195 0.001603 0.000000 23 C 0.303335 0.000000 0.000000 0.000613 -0.000182 0.000000 24 C -0.069262 0.000000 -0.000000 0.000027 -0.000003 -0.000000 25 C 0.002389 0.000000 0.000000 0.000000 0.000000 0.000000 26 C 0.000149 -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 0.000163 -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 -0.042815 33 H 0.000024 0.000000 0.000000 0.005035 -0.000204 -0.030718 34 H -0.000085 -0.001019 -0.000015 0.007275 0.001047 0.000048 35 H -0.000000 -0.000025 -0.000009 -0.000000 -0.000000 0.000000 36 H 0.004647 -0.000000 0.018436 0.002831 -0.000051 -0.000000 37 H -0.028509 0.000000 0.000000 -0.000000 0.000000 0.000000 38 H 0.000020 -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 0.000104 -0.000000 0.000000 0.000000 -0.000000 0.000000 42 H -0.000021 -0.000000 0.012305 0.003001 -0.000218 -0.000192 43 H 0.000888 -0.000000 0.000173 -0.001815 -0.000317 0.000088 7 8 9 10 11 12 1 S -0.000000 -0.000022 -0.077562 -0.000000 -0.000000 0.000003 2 F 0.000000 -0.000000 -0.000000 0.000000 -0.000002 -0.000000 3 F 0.000011 -0.000630 -0.000007 0.000000 0.000025 -0.000017 4 O 0.000148 -0.003292 0.000245 0.000000 0.000001 0.003097 5 H 0.000004 -0.000183 0.000009 0.000000 0.000002 -0.000416 6 N -0.065663 -0.075900 -0.000000 0.000000 0.452021 0.510113 7 N 6.786250 0.275665 -0.000000 0.000000 0.470338 -0.103277 8 N 0.275665 6.751265 0.000000 0.000000 -0.111541 0.369556 9 N -0.000000 0.000000 6.930111 -0.000000 0.000000 0.000000 10 N 0.000000 0.000000 -0.000000 6.692626 0.000000 0.000000 11 C 0.470338 -0.111541 0.000000 0.000000 4.676847 -0.118880 12 C -0.103277 0.369556 0.000000 0.000000 -0.118880 4.683350 13 C -0.051786 0.247478 -0.000025 0.000000 0.009267 -0.043774 14 C -0.002756 -0.045125 0.002850 -0.000000 -0.000095 -0.000909 15 C 0.000047 -0.010744 -0.000087 -0.000000 0.000569 -0.000241 16 C -0.001173 0.004231 0.000000 0.000000 0.000530 0.003419 17 C 0.000173 -0.000210 -0.000000 0.000000 0.000389 0.000006 18 C -0.000159 0.000058 0.000000 0.000000 0.000002 0.000005 19 C 0.000119 -0.000292 -0.000001 0.000000 0.000001 -0.000034 20 C 0.004600 -0.002856 -0.000025 0.000000 0.000044 -0.000015 21 C -0.000144 0.005074 -0.047624 0.000000 -0.000009 0.000378 22 C -0.000001 -0.000023 0.383586 0.000000 -0.000000 -0.000003 23 C -0.000000 -0.000000 -0.113790 -0.000000 0.000000 -0.000000 24 C -0.000000 -0.000000 0.460379 -0.000000 -0.000000 -0.000000 25 C -0.000000 0.000000 -0.064153 0.000015 -0.000000 -0.000000 26 C -0.000000 -0.000000 0.005355 -0.000094 -0.000000 -0.000000 27 C -0.000000 0.000000 -0.000124 -0.000030 -0.000000 0.000000 28 C -0.000000 -0.000000 -0.000006 -0.097465 0.000000 0.000000 29 C -0.000000 0.000000 0.000681 0.000035 0.000000 -0.000000 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-0.012116 -0.000186 -0.000183 -0.012626 0.000000 25 C -0.006064 -0.037237 0.002999 0.003120 -0.039412 0.000000 26 C 0.002602 0.369988 -0.029440 0.000540 0.004745 0.000000 27 C 0.000103 -0.031407 0.377417 0.004280 0.000478 -0.000000 28 C 0.000001 0.003679 -0.038729 -0.039962 0.003718 0.000000 29 C 0.000002 0.000542 0.004217 0.378453 -0.033765 -0.000000 30 C -0.000211 0.004817 0.000584 -0.029150 0.375879 -0.000000 31 C 0.000000 -0.000226 -0.006202 -0.006383 -0.000195 0.000000 32 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000022 33 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000095 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 0.000086 0.000778 37 H 0.479638 0.002608 -0.000002 0.000000 -0.000010 0.000000 38 H 0.002608 0.573157 -0.004897 0.000016 -0.000139 0.000000 39 H -0.000002 -0.004897 0.546704 -0.000138 0.000015 0.000000 40 H 0.000000 0.000016 -0.000138 0.545024 -0.004617 0.000000 41 H -0.000010 -0.000139 0.000015 -0.004617 0.539385 0.000000 42 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.506430 43 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.017929 43 1 S 0.000888 2 F -0.000000 3 F 0.000173 4 O -0.001815 5 H -0.000317 6 N 0.000088 7 N 0.002771 8 N -0.036087 9 N -0.000019 10 N 0.000000 11 C -0.000244 12 C -0.000591 13 C 0.381252 14 C -0.039896 15 C 0.006338 16 C 0.000044 17 C -0.000001 18 C -0.000000 19 C -0.000002 20 C -0.000017 21 C -0.001730 22 C 0.000943 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 0.001187 34 H -0.000008 35 H -0.000000 36 H 0.000049 37 H 0.000000 38 H 0.000000 39 H 0.000000 40 H 0.000000 41 H -0.000000 42 H -0.017929 43 H 0.537585 Mulliken charges: 1 1 S 0.377511 2 F -0.302154 3 F -0.311368 4 O -0.560349 5 H 0.338319 6 N -0.494151 7 N -0.273432 8 N -0.298816 9 N -0.489985 10 N -0.488534 11 C 0.211763 12 C 0.295828 13 C -0.032904 14 C 0.147542 15 C -0.000230 16 C -0.197903 17 C 0.344623 18 C -0.192252 19 C -0.132988 20 C 0.307688 21 C -0.060650 22 C 0.048996 23 C -0.334962 24 C 0.280053 25 C 0.061923 26 C -0.127037 27 C -0.089578 28 C 0.056233 29 C -0.082614 30 C -0.111867 31 C 0.255192 32 H 0.139153 33 H 0.156942 34 H 0.130031 35 H 0.132428 36 H 0.190772 37 H 0.190163 38 H 0.126534 39 H 0.147084 40 H 0.148467 41 H 0.149801 42 H 0.177395 43 H 0.167332 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.377511 2 F -0.302154 3 F -0.311368 4 O -0.222030 6 N -0.494151 7 N -0.273432 8 N -0.298816 9 N -0.489985 10 N -0.488534 11 C 0.350916 12 C 0.452770 13 C 0.311823 14 C 0.147542 15 C -0.000230 16 C -0.067873 17 C 0.344623 18 C -0.059824 19 C -0.132988 20 C 0.307688 21 C 0.130121 22 C 0.048996 23 C -0.144798 24 C 0.280053 25 C 0.061923 26 C -0.000503 27 C 0.057506 28 C 0.056233 29 C 0.065853 30 C 0.037934 31 C 0.255192 Electronic spatial extent (au): = 101750.6442 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2812 Y= -7.4012 Z= 4.3108 Tot= 8.5697 Quadrupole moment (field-independent basis, Debye-Ang): XX= -180.2297 YY= -283.9785 ZZ= -196.8700 XY= -7.5315 XZ= 32.8031 YZ= -39.2007 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 40.1297 YY= -63.6191 ZZ= 23.4894 XY= -7.5315 XZ= 32.8031 YZ= -39.2007 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1130.6683 YYY= -5249.1805 ZZZ= -5154.0205 XYY= -508.8594 XXY= -1382.2607 XXZ= -1159.8367 XZZ= 9.2914 YZZ= -2303.0545 YYZ= -1970.8416 XYZ= 173.0958 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7470.0990 YYYY= -76222.7178 ZZZZ= -107580.4622 XXXY= -8281.8335 XXXZ= -5416.2868 YYYX= -9961.3695 YYYZ= -36698.7923 ZZZX= -1379.1347 ZZZY= -50304.9380 XXYY= -12246.8602 XXZZ= -12522.0964 YYZZ= -34820.7415 XXYZ= -9041.4651 YYXZ= -1003.7987 ZZXY= -232.4392 N-N= 2.823446946461D+03 E-N=-9.755679480943D+03 KE= 1.743634279678D+03 LAWS OF PROGRAMMING DEFINITION: A WORKING PROGRAM IS ONE THAT HAS ONLY UNOBSERVED BUGS. Error termination request processed by link 9999. Error termination via Lnk1e in /opt/g16/l9999.exe at Thu Jun 1 12:23:38 2023. Job cpu time: 1 days 16 hours 34 minutes 33.7 seconds. Elapsed time: 0 days 10 hours 9 minutes 24.8 seconds. File lengths (MBytes): RWF= 349 Int= 0 D2E= 0 Chk= 24 Scr= 1